Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 712. 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 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts .chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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 2.27187 -0.70083 -0.67199 H 2.82652 -1.22666 -1.42532 C 2.27123 0.69675 -0.67137 H 2.82544 1.2238 -1.42418 C 1.34707 -1.36562 0.08942 H 1.21793 -2.42563 -0.0251 C 0.91562 -0.78307 1.42405 C 0.91472 0.77577 1.42467 C 1.34569 1.36 0.09055 H 1.21553 2.42 -0.02296 H -0.03613 -1.18219 1.7388 H 1.64439 -1.12759 2.14995 H -0.03754 1.17352 1.73959 H 1.64297 1.12049 2.15099 O -1.41266 0.13843 -1.96485 C -0.78487 -0.82522 0.03653 C -0.78334 0.53556 0.22016 C -1.12939 -1.09591 -1.37864 O -1.2013 -2.11851 -1.98527 C -1.12649 1.17254 -1.07257 O -1.19539 2.31953 -1.3865 H -1.15148 0.82635 1.18184 H -1.15404 -1.35946 0.88694 Add virtual bond connecting atoms H22 and H13 Dist= 2.44D+00. Add virtual bond connecting atoms H23 and H11 Dist= 2.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0731 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3976 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.37 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0731 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.37 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.074 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.5188 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.5588 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.079 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.0848 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.5189 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.079 calculate D2E/DX2 analytically ! ! R13 R(8,14) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R15 R(11,23) 1.4166 calculate D2E/DX2 analytically ! ! R16 R(13,22) 1.2932 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.3955 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.3955 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3731 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4814 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.07 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.4814 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.07 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.1912 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.3759 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0835 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.992 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.3781 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 118.99 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 120.0827 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.0551 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.6047 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 115.9843 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 112.5863 calculate D2E/DX2 analytically ! ! A11 A(5,7,11) 111.4095 calculate D2E/DX2 analytically ! ! A12 A(5,7,12) 105.9838 calculate D2E/DX2 analytically ! ! A13 A(8,7,11) 111.6716 calculate D2E/DX2 analytically ! ! A14 A(8,7,12) 108.5249 calculate D2E/DX2 analytically ! ! A15 A(11,7,12) 106.2549 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 112.5901 calculate D2E/DX2 analytically ! ! A17 A(7,8,13) 111.6704 calculate D2E/DX2 analytically ! ! A18 A(7,8,14) 108.5218 calculate D2E/DX2 analytically ! ! A19 A(9,8,13) 111.4077 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 105.9854 calculate D2E/DX2 analytically ! ! A21 A(13,8,14) 106.2555 calculate D2E/DX2 analytically ! ! A22 A(3,9,8) 119.6014 calculate D2E/DX2 analytically ! ! A23 A(3,9,10) 120.0597 calculate D2E/DX2 analytically ! ! A24 A(8,9,10) 115.9818 calculate D2E/DX2 analytically ! ! A25 A(7,11,23) 124.5386 calculate D2E/DX2 analytically ! ! A26 A(8,13,22) 122.3678 calculate D2E/DX2 analytically ! ! A27 A(18,15,20) 110.1962 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 108.0047 calculate D2E/DX2 analytically ! ! A29 A(17,16,23) 112.8864 calculate D2E/DX2 analytically ! ! A30 A(18,16,23) 125.9976 calculate D2E/DX2 analytically ! ! A31 A(16,17,20) 108.0081 calculate D2E/DX2 analytically ! ! A32 A(16,17,22) 112.9006 calculate D2E/DX2 analytically ! ! A33 A(20,17,22) 125.996 calculate D2E/DX2 analytically ! ! A34 A(15,18,16) 106.6698 calculate D2E/DX2 analytically ! ! A35 A(15,18,19) 122.2187 calculate D2E/DX2 analytically ! ! A36 A(16,18,19) 131.1016 calculate D2E/DX2 analytically ! ! A37 A(15,20,17) 106.6679 calculate D2E/DX2 analytically ! ! A38 A(15,20,21) 122.2204 calculate D2E/DX2 analytically ! ! A39 A(17,20,21) 131.1018 calculate D2E/DX2 analytically ! ! A40 A(13,22,17) 99.452 calculate D2E/DX2 analytically ! ! A41 A(11,23,16) 98.2318 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0038 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 165.8204 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -165.8308 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) -0.0066 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 3.7102 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 159.3484 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 169.4348 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -34.927 calculate D2E/DX2 analytically ! ! D9 D(1,3,9,8) 34.9296 calculate D2E/DX2 analytically ! ! D10 D(1,3,9,10) -169.4362 calculate D2E/DX2 analytically ! ! D11 D(4,3,9,8) -159.3483 calculate D2E/DX2 analytically ! ! D12 D(4,3,9,10) -3.714 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) 32.8542 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,11) 159.2035 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,12) -85.6421 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) -170.5481 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,11) -44.1987 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,12) 70.9557 calculate D2E/DX2 analytically ! ! D19 D(5,7,8,9) -0.0082 calculate D2E/DX2 analytically ! ! D20 D(5,7,8,13) 126.1999 calculate D2E/DX2 analytically ! ! D21 D(5,7,8,14) -117.0061 calculate D2E/DX2 analytically ! ! D22 D(11,7,8,9) -126.2166 calculate D2E/DX2 analytically ! ! D23 D(11,7,8,13) -0.0085 calculate D2E/DX2 analytically ! ! D24 D(11,7,8,14) 116.7855 calculate D2E/DX2 analytically ! ! D25 D(12,7,8,9) 116.9875 calculate D2E/DX2 analytically ! ! D26 D(12,7,8,13) -116.8044 calculate D2E/DX2 analytically ! ! D27 D(12,7,8,14) -0.0104 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,23) -43.184 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,23) 83.6662 calculate D2E/DX2 analytically ! ! D30 D(12,7,11,23) -158.1709 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,3) -32.8425 calculate D2E/DX2 analytically ! ! D32 D(7,8,9,10) 170.5619 calculate D2E/DX2 analytically ! ! D33 D(13,8,9,3) -159.1919 calculate D2E/DX2 analytically ! ! D34 D(13,8,9,10) 44.2125 calculate D2E/DX2 analytically ! ! D35 D(14,8,9,3) 85.6531 calculate D2E/DX2 analytically ! ! D36 D(14,8,9,10) -70.9425 calculate D2E/DX2 analytically ! ! D37 D(7,8,13,22) -53.5986 calculate D2E/DX2 analytically ! ! D38 D(9,8,13,22) 73.2544 calculate D2E/DX2 analytically ! ! D39 D(14,8,13,22) -171.7574 calculate D2E/DX2 analytically ! ! D40 D(7,11,23,16) -10.3276 calculate D2E/DX2 analytically ! ! D41 D(8,13,22,17) -25.1659 calculate D2E/DX2 analytically ! ! D42 D(20,15,18,16) 6.7109 calculate D2E/DX2 analytically ! ! D43 D(20,15,18,19) -174.3204 calculate D2E/DX2 analytically ! ! D44 D(18,15,20,17) -6.719 calculate D2E/DX2 analytically ! ! D45 D(18,15,20,21) 174.3077 calculate D2E/DX2 analytically ! ! D46 D(18,16,17,20) -0.0139 calculate D2E/DX2 analytically ! ! D47 D(18,16,17,22) 143.9067 calculate D2E/DX2 analytically ! ! D48 D(23,16,17,20) -143.9171 calculate D2E/DX2 analytically ! ! D49 D(23,16,17,22) 0.0034 calculate D2E/DX2 analytically ! ! D50 D(17,16,18,15) -4.0226 calculate D2E/DX2 analytically ! ! D51 D(17,16,18,19) 177.1352 calculate D2E/DX2 analytically ! ! D52 D(23,16,18,15) 133.8421 calculate D2E/DX2 analytically ! ! D53 D(23,16,18,19) -45.0 calculate D2E/DX2 analytically ! ! D54 D(17,16,23,11) -73.3667 calculate D2E/DX2 analytically ! ! D55 D(18,16,23,11) 150.4656 calculate D2E/DX2 analytically ! ! D56 D(16,17,20,15) 4.0455 calculate D2E/DX2 analytically ! ! D57 D(16,17,20,21) -177.1072 calculate D2E/DX2 analytically ! ! D58 D(22,17,20,15) -133.8472 calculate D2E/DX2 analytically ! ! D59 D(22,17,20,21) 45.0 calculate D2E/DX2 analytically ! ! D60 D(16,17,22,13) 106.6774 calculate D2E/DX2 analytically ! ! D61 D(20,17,22,13) -117.1298 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 137 maximum allowed number of steps= 138. 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 2.271866 -0.700827 -0.671991 2 1 0 2.826524 -1.226660 -1.425319 3 6 0 2.271225 0.696754 -0.671374 4 1 0 2.825438 1.223797 -1.424185 5 6 0 1.347067 -1.365617 0.089421 6 1 0 1.217934 -2.425635 -0.025105 7 6 0 0.915615 -0.783066 1.424048 8 6 0 0.914716 0.775766 1.424668 9 6 0 1.345691 1.359995 0.090549 10 1 0 1.215525 2.419997 -0.022956 11 1 0 -0.036134 -1.182192 1.738797 12 1 0 1.644385 -1.127586 2.149951 13 1 0 -0.037543 1.173521 1.739594 14 1 0 1.642969 1.120493 2.150990 15 8 0 -1.412659 0.138427 -1.964847 16 6 0 -0.784873 -0.825216 0.036532 17 6 0 -0.783335 0.535565 0.220165 18 6 0 -1.129394 -1.095913 -1.378641 19 8 0 -1.201296 -2.118511 -1.985272 20 6 0 -1.126492 1.172542 -1.072571 21 8 0 -1.195391 2.319528 -1.386498 22 1 0 -1.151478 0.826353 1.181837 23 1 0 -1.154041 -1.359459 0.886943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073149 0.000000 3 C 1.397581 2.139232 0.000000 4 H 2.139256 2.450458 1.073150 0.000000 5 C 1.370017 2.121919 2.384586 3.343897 0.000000 6 H 2.122309 2.446569 3.358035 4.226091 1.073978 7 C 2.497911 3.459370 2.901437 3.973330 1.518797 8 C 2.901407 3.973304 2.497949 3.459415 2.560338 9 C 2.384587 3.343876 1.370047 2.121938 2.725613 10 H 3.358072 4.226115 2.122384 2.446662 3.789565 11 H 3.372013 4.267132 3.829265 4.897125 2.160401 12 H 2.922193 3.766938 3.417751 4.438281 2.095433 13 H 3.829137 4.896981 3.372015 4.267164 3.329780 14 H 3.417885 4.438459 2.922328 3.767065 3.243203 15 O 3.993940 4.486115 3.944085 4.408153 3.754765 16 C 3.140244 3.916677 3.486726 4.400738 2.200000 17 C 3.414508 4.340984 3.186089 4.025021 2.858356 18 C 3.496287 3.958354 3.908721 4.585175 2.891506 19 O 3.974594 4.163206 4.659448 5.263120 3.371255 20 C 3.901130 4.637557 3.454246 3.967872 3.729742 21 O 4.653487 5.362160 3.893871 4.167627 4.714098 22 H 4.181895 5.180408 3.894366 4.771286 3.498690 23 H 3.821114 4.605333 4.288218 5.277384 2.625190 6 7 8 9 10 6 H 0.000000 7 C 2.211216 0.000000 8 C 3.527428 1.558832 0.000000 9 C 3.789550 2.560448 1.518860 0.000000 10 H 4.845633 3.527517 2.211243 1.073979 0.000000 11 H 2.496034 1.078979 2.199180 3.329996 4.200737 12 H 2.568591 1.084774 2.163608 3.243210 4.182199 13 H 4.200513 2.199162 1.078974 2.160430 2.496090 14 H 4.182232 2.163568 1.084773 2.095508 2.568552 15 O 4.154159 4.213624 4.160732 3.650395 3.985456 16 C 2.564445 2.195140 2.716371 3.052437 3.812681 17 C 3.582449 2.464661 2.095687 2.286753 2.757832 18 C 3.018306 3.483533 3.942095 3.783656 4.438260 19 O 3.128779 4.229444 4.947933 4.784996 5.503614 20 C 4.420452 3.771964 3.249641 2.738554 2.853573 21 O 5.494916 4.688454 3.839063 3.091839 2.771617 22 H 4.200744 2.630926 2.081030 2.776965 3.097407 23 H 2.755872 2.214540 3.021273 3.778669 4.552697 11 12 13 14 15 11 H 0.000000 12 H 1.730946 0.000000 13 H 2.355714 2.879647 0.000000 14 H 2.879522 2.248080 1.730947 0.000000 15 O 4.166034 5.280140 4.084758 5.219333 0.000000 16 C 1.893607 3.234078 2.730178 3.761799 2.308299 17 C 2.411481 3.519087 1.808828 3.155500 2.308256 18 C 3.304706 4.488409 4.008224 5.005672 1.395518 19 O 4.012853 5.116630 5.105529 5.974082 2.266905 20 C 3.825892 4.832494 3.015640 4.250173 1.395508 21 O 4.834603 5.696788 3.525109 4.691247 2.266913 22 H 2.363991 3.545698 1.293240 2.972324 3.231575 23 H 1.416614 3.078985 2.896476 3.946042 3.231602 16 17 18 19 20 16 C 0.000000 17 C 1.373116 0.000000 18 C 1.481448 2.310337 0.000000 19 O 2.435921 3.476027 1.191167 0.000000 20 C 2.310379 1.481440 2.289012 3.416087 0.000000 21 O 3.476054 2.435914 3.416087 4.478253 1.191164 22 H 2.042989 1.070000 3.201819 4.324961 2.280971 23 H 1.070000 2.042825 2.280994 2.971197 3.201794 21 22 23 21 O 0.000000 22 H 2.971168 0.000000 23 H 4.324949 2.205617 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589731 -0.912967 1.378377 2 1 0 -1.587139 -1.530073 2.256342 3 6 0 -1.642957 0.476672 1.517310 4 1 0 -1.680524 0.906459 2.499920 5 6 0 -1.249605 -1.446266 0.163118 6 1 0 -1.037667 -2.495557 0.076521 7 6 0 -1.690443 -0.748985 -1.112110 8 6 0 -1.749621 0.801002 -0.957197 9 6 0 -1.353262 1.263865 0.434059 10 1 0 -1.222063 2.322558 0.558107 11 1 0 -1.080624 -1.042439 -1.952467 12 1 0 -2.690759 -1.112911 -1.321062 13 1 0 -1.169931 1.299903 -1.718277 14 1 0 -2.776088 1.122431 -1.097840 15 8 0 2.129802 0.171620 0.408690 16 6 0 0.499164 -0.722689 -0.958596 17 6 0 0.339911 0.641103 -0.971135 18 6 0 1.607497 -1.045769 -0.030208 19 8 0 2.055422 -2.092343 0.320396 20 6 0 1.341771 1.227673 -0.050877 21 8 0 1.535380 2.355430 0.280109 22 1 0 0.073891 1.020390 -1.935643 23 1 0 0.329732 -1.170247 -1.915615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1714745 0.8869690 0.6924780 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9445300203 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.433290800 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0008 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.51D-02 7.03D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.47D-03 1.56D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.67D-06 1.68D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-08 1.06D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.54D-11 1.06D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.32D-13 8.01D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 474 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52400 -20.47473 -20.47188 -11.35780 -11.35478 Alpha occ. eigenvalues -- -11.23019 -11.22875 -11.21526 -11.21457 -11.20222 Alpha occ. eigenvalues -- -11.20164 -11.19482 -11.19244 -1.50514 -1.44074 Alpha occ. eigenvalues -- -1.38900 -1.20210 -1.13273 -1.05286 -1.04672 Alpha occ. eigenvalues -- -0.94616 -0.89195 -0.86466 -0.82748 -0.82638 Alpha occ. eigenvalues -- -0.73880 -0.71005 -0.69732 -0.69518 -0.67138 Alpha occ. eigenvalues -- -0.64762 -0.63519 -0.62852 -0.61752 -0.60072 Alpha occ. eigenvalues -- -0.59367 -0.56450 -0.56245 -0.50963 -0.50164 Alpha occ. eigenvalues -- -0.49569 -0.47745 -0.46757 -0.44914 -0.44028 Alpha occ. eigenvalues -- -0.36031 -0.31031 Alpha virt. eigenvalues -- 0.04784 0.09632 0.16678 0.18982 0.23889 Alpha virt. eigenvalues -- 0.27427 0.27628 0.29851 0.30755 0.31654 Alpha virt. eigenvalues -- 0.32675 0.34852 0.36903 0.36998 0.38613 Alpha virt. eigenvalues -- 0.39689 0.40876 0.43543 0.45510 0.46882 Alpha virt. eigenvalues -- 0.48902 0.51889 0.54671 0.58181 0.64002 Alpha virt. eigenvalues -- 0.65622 0.68373 0.73590 0.82754 0.87337 Alpha virt. eigenvalues -- 0.91729 0.92236 0.93431 0.98002 0.98977 Alpha virt. eigenvalues -- 1.00191 1.01251 1.03495 1.04095 1.06175 Alpha virt. eigenvalues -- 1.06865 1.08073 1.08714 1.09255 1.11017 Alpha virt. eigenvalues -- 1.11503 1.13555 1.19025 1.21950 1.22765 Alpha virt. eigenvalues -- 1.24017 1.25000 1.26988 1.30198 1.31591 Alpha virt. eigenvalues -- 1.35845 1.36660 1.37516 1.37998 1.39318 Alpha virt. eigenvalues -- 1.41064 1.43137 1.45326 1.49241 1.53005 Alpha virt. eigenvalues -- 1.59562 1.60376 1.73386 1.75428 1.79809 Alpha virt. eigenvalues -- 1.83972 1.86396 1.89503 1.90603 1.93919 Alpha virt. eigenvalues -- 1.95863 1.99977 2.00583 2.01815 2.09759 Alpha virt. eigenvalues -- 2.11996 2.21311 2.31761 2.43981 2.51470 Alpha virt. eigenvalues -- 3.05962 3.19886 3.53086 3.74020 3.90746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.233490 0.400735 0.373268 -0.033589 0.486992 -0.033522 2 H 0.400735 0.406551 -0.033885 -0.001457 -0.033600 -0.001897 3 C 0.373268 -0.033885 5.239285 0.399912 -0.104086 0.003033 4 H -0.033589 -0.001457 0.399912 0.405179 0.002512 -0.000031 5 C 0.486992 -0.033600 -0.104086 0.002512 5.456558 0.398634 6 H -0.033522 -0.001897 0.003033 -0.000031 0.398634 0.412461 7 C -0.104282 0.001787 0.010690 0.000025 0.270332 -0.035533 8 C 0.010300 0.000039 -0.107368 0.001759 -0.064671 0.002261 9 C -0.104790 0.002475 0.483134 -0.033161 -0.035307 0.000015 10 H 0.002913 -0.000029 -0.033283 -0.001778 0.000022 0.000001 11 H 0.004485 -0.000025 -0.000456 0.000001 -0.054657 -0.001086 12 H -0.001938 -0.000034 0.000652 -0.000006 -0.052934 -0.000625 13 H -0.000431 0.000001 0.004748 -0.000026 0.004521 -0.000045 14 H 0.000944 -0.000008 -0.003916 -0.000017 0.002035 -0.000010 15 O 0.000081 -0.000001 0.000093 -0.000001 0.000129 0.000023 16 C -0.001237 0.000228 -0.007602 -0.000066 0.002198 -0.010272 17 C -0.008937 -0.000085 0.000110 0.000189 -0.030324 0.000737 18 C -0.000967 -0.000020 0.000469 0.000009 -0.016893 0.000529 19 O -0.000158 -0.000003 0.000018 0.000000 -0.001233 0.001092 20 C 0.000239 0.000004 -0.000538 0.000005 0.002859 -0.000036 21 O 0.000021 0.000000 -0.000172 -0.000003 0.000012 0.000000 22 H 0.000005 0.000000 -0.000120 -0.000001 0.000684 -0.000007 23 H -0.000077 -0.000001 0.000002 0.000000 -0.004241 0.000236 7 8 9 10 11 12 1 C -0.104282 0.010300 -0.104790 0.002913 0.004485 -0.001938 2 H 0.001787 0.000039 0.002475 -0.000029 -0.000025 -0.000034 3 C 0.010690 -0.107368 0.483134 -0.033283 -0.000456 0.000652 4 H 0.000025 0.001759 -0.033161 -0.001778 0.000001 -0.000006 5 C 0.270332 -0.064671 -0.035307 0.000022 -0.054657 -0.052934 6 H -0.035533 0.002261 0.000015 0.000001 -0.001086 -0.000625 7 C 5.673027 0.222127 -0.067980 0.002268 0.419143 0.406525 8 C 0.222127 5.775550 0.254003 -0.033828 -0.039940 -0.036597 9 C -0.067980 0.254003 5.445847 0.394716 0.004193 0.001948 10 H 0.002268 -0.033828 0.394716 0.402430 -0.000043 -0.000009 11 H 0.419143 -0.039940 0.004193 -0.000043 0.573942 -0.034593 12 H 0.406525 -0.036597 0.001948 -0.000009 -0.034593 0.471544 13 H -0.041407 0.437557 -0.055838 -0.000767 -0.004819 0.001440 14 H -0.039043 0.408310 -0.051887 -0.001008 0.001774 -0.003676 15 O -0.000165 -0.000015 -0.000188 0.000054 -0.000050 0.000000 16 C -0.186812 -0.027142 -0.008917 0.000238 -0.052083 0.007774 17 C -0.069244 -0.279859 0.020009 -0.008063 -0.005212 0.002447 18 C 0.002671 -0.000295 0.003125 -0.000036 0.003038 -0.000091 19 O -0.000040 0.000000 0.000006 0.000000 -0.000042 0.000000 20 C 0.000164 0.000267 -0.023587 0.000939 -0.000114 0.000006 21 O -0.000002 -0.000117 -0.003846 0.003493 -0.000001 0.000000 22 H 0.003987 -0.060066 0.000131 0.000228 0.000512 -0.000044 23 H -0.038711 0.003844 0.000237 -0.000002 -0.020538 0.000994 13 14 15 16 17 18 1 C -0.000431 0.000944 0.000081 -0.001237 -0.008937 -0.000967 2 H 0.000001 -0.000008 -0.000001 0.000228 -0.000085 -0.000020 3 C 0.004748 -0.003916 0.000093 -0.007602 0.000110 0.000469 4 H -0.000026 -0.000017 -0.000001 -0.000066 0.000189 0.000009 5 C 0.004521 0.002035 0.000129 0.002198 -0.030324 -0.016893 6 H -0.000045 -0.000010 0.000023 -0.010272 0.000737 0.000529 7 C -0.041407 -0.039043 -0.000165 -0.186812 -0.069244 0.002671 8 C 0.437557 0.408310 -0.000015 -0.027142 -0.279859 -0.000295 9 C -0.055838 -0.051887 -0.000188 -0.008917 0.020009 0.003125 10 H -0.000767 -0.001008 0.000054 0.000238 -0.008063 -0.000036 11 H -0.004819 0.001774 -0.000050 -0.052083 -0.005212 0.003038 12 H 0.001440 -0.003676 0.000000 0.007774 0.002447 -0.000091 13 H 0.578424 -0.036677 -0.000031 0.002807 -0.080874 -0.000353 14 H -0.036677 0.475131 0.000000 0.000811 0.010728 0.000015 15 O -0.000031 0.000000 8.602443 -0.122321 -0.114138 0.213351 16 C 0.002807 0.000811 -0.122321 6.289893 0.181784 0.096747 17 C -0.080874 0.010728 -0.114138 0.181784 6.441607 -0.058343 18 C -0.000353 0.000015 0.213351 0.096747 -0.058343 4.362723 19 O 0.000000 0.000000 -0.045136 -0.088311 0.003043 0.581190 20 C 0.003829 -0.000091 0.212371 -0.052371 0.116133 -0.090342 21 O 0.000086 -0.000004 -0.044939 0.003093 -0.092411 -0.001058 22 H -0.036988 0.001854 0.000947 -0.058785 0.434388 0.003761 23 H -0.000303 0.000011 0.001135 0.422230 -0.059052 -0.012877 19 20 21 22 23 1 C -0.000158 0.000239 0.000021 0.000005 -0.000077 2 H -0.000003 0.000004 0.000000 0.000000 -0.000001 3 C 0.000018 -0.000538 -0.000172 -0.000120 0.000002 4 H 0.000000 0.000005 -0.000003 -0.000001 0.000000 5 C -0.001233 0.002859 0.000012 0.000684 -0.004241 6 H 0.001092 -0.000036 0.000000 -0.000007 0.000236 7 C -0.000040 0.000164 -0.000002 0.003987 -0.038711 8 C 0.000000 0.000267 -0.000117 -0.060066 0.003844 9 C 0.000006 -0.023587 -0.003846 0.000131 0.000237 10 H 0.000000 0.000939 0.003493 0.000228 -0.000002 11 H -0.000042 -0.000114 -0.000001 0.000512 -0.020538 12 H 0.000000 0.000006 0.000000 -0.000044 0.000994 13 H 0.000000 0.003829 0.000086 -0.036988 -0.000303 14 H 0.000000 -0.000091 -0.000004 0.001854 0.000011 15 O -0.045136 0.212371 -0.044939 0.000947 0.001135 16 C -0.088311 -0.052371 0.003093 -0.058785 0.422230 17 C 0.003043 0.116133 -0.092411 0.434388 -0.059052 18 C 0.581190 -0.090342 -0.001058 0.003761 -0.012877 19 O 8.119465 -0.000935 -0.000001 -0.000016 -0.000831 20 C -0.000935 4.331544 0.577695 -0.013316 0.002932 21 O -0.000001 0.577695 8.139124 -0.001020 -0.000011 22 H -0.000016 -0.013316 -0.001020 0.399093 0.000574 23 H -0.000831 0.002932 -0.000011 0.000574 0.388382 Mulliken charges: 1 1 C -0.223544 2 H 0.259223 3 C -0.223989 4 H 0.260546 5 C -0.229543 6 H 0.264041 7 C -0.429528 8 C -0.466120 9 C -0.224340 10 H 0.271546 11 H 0.206571 12 H 0.237218 13 H 0.225148 14 H 0.234724 15 O -0.703643 16 C -0.391885 17 C -0.404634 18 C 0.913648 19 O -0.568107 20 C 0.932344 21 O -0.579939 22 H 0.324194 23 H 0.316070 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035679 3 C 0.036557 5 C 0.034498 7 C 0.014261 8 C -0.006249 9 C 0.047206 15 O -0.703643 16 C -0.075816 17 C -0.080440 18 C 0.913648 19 O -0.568107 20 C 0.932344 21 O -0.579939 APT charges: 1 1 C -0.583726 2 H 0.664910 3 C -0.567181 4 H 0.663371 5 C -0.532500 6 H 0.576680 7 C -1.230964 8 C -1.295659 9 C -0.496221 10 H 0.587540 11 H 0.329079 12 H 0.625641 13 H 0.314339 14 H 0.626763 15 O -0.508879 16 C -0.355517 17 C -0.231013 18 C -0.221072 19 O 0.280597 20 C -0.126714 21 O 0.204445 22 H 0.643076 23 H 0.633005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.081184 3 C 0.096190 5 C 0.044180 7 C -0.276244 8 C -0.354557 9 C 0.091319 15 O -0.508879 16 C 0.277488 17 C 0.412063 18 C -0.221072 19 O 0.280597 20 C -0.126714 21 O 0.204445 Electronic spatial extent (au): = 1864.1476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1033 Y= -0.4791 Z= -3.0614 Tot= 5.9704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.2690 YY= -85.8745 ZZ= -67.9626 XY= 0.2875 XZ= -6.1905 YZ= -0.1888 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2336 YY= -4.8392 ZZ= 13.0728 XY= 0.2875 XZ= -6.1905 YZ= -0.1888 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1050 YYY= -6.5042 ZZZ= 4.9616 XYY= -26.0901 XXY= 5.6274 XXZ= -9.2642 XZZ= 0.2710 YZZ= -0.2303 YYZ= -5.6155 XYZ= 0.4469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1233.8680 YYYY= -854.4684 ZZZZ= -410.4032 XXXY= 9.9665 XXXZ= -4.6661 YYYX= -3.4153 YYYZ= -1.3333 ZZZX= -12.4964 ZZZY= -0.9394 XXYY= -376.0090 XXZZ= -267.5608 YYZZ= -191.9263 XXYZ= 2.9283 YYXZ= -16.7351 ZZXY= -0.3895 N-N= 8.249445300203D+02 E-N=-3.066974066163D+03 KE= 6.049463374216D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.637 -3.000 122.137 -12.232 -1.436 91.580 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 -0.023853711 -0.023459893 -0.000732105 2 1 -0.001270215 -0.000251897 0.000321706 3 6 -0.027233651 0.023704945 0.002041767 4 1 -0.001031583 0.000364934 0.000587142 5 6 0.006385915 -0.007563995 0.012287861 6 1 0.000706010 0.000392109 -0.000348239 7 6 0.046022357 -0.004842022 0.049594085 8 6 0.051271942 0.011745182 0.051681142 9 6 0.014852705 0.001326903 0.009812946 10 1 -0.004113817 -0.002011556 -0.002566099 11 1 0.034355032 0.004217827 0.023342974 12 1 0.004908898 0.004447634 0.003996776 13 1 0.056421437 0.008839322 0.028994919 14 1 0.008970933 -0.005017682 0.004184867 15 8 0.015762437 0.000618775 -0.003657495 16 6 -0.050455847 0.034608349 -0.041607652 17 6 -0.090714348 -0.039551510 -0.060879636 18 6 -0.003952344 -0.008353898 -0.005333003 19 8 -0.001798721 0.002225560 0.001197918 20 6 -0.009227877 0.007197690 -0.002522691 21 8 -0.002946893 -0.000374173 0.000094934 22 1 -0.019108022 0.014264672 -0.036759763 23 1 -0.003950638 -0.022527275 -0.033732352 ------------------------------------------------------------------- Cartesian Forces: Max 0.090714348 RMS 0.024726645 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.131378722 RMS 0.026011074 Search for a saddle point. Step number 1 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.29526 0.00000 0.00628 0.01172 0.01305 Eigenvalues --- 0.01853 0.02005 0.02113 0.02255 0.03025 Eigenvalues --- 0.03157 0.03252 0.03534 0.03624 0.03950 Eigenvalues --- 0.05016 0.05460 0.05862 0.06806 0.06961 Eigenvalues --- 0.07516 0.07918 0.08574 0.08800 0.09220 Eigenvalues --- 0.11839 0.12014 0.13097 0.14139 0.14428 Eigenvalues --- 0.14528 0.16129 0.18437 0.20515 0.20760 Eigenvalues --- 0.23186 0.23788 0.24535 0.27188 0.28222 Eigenvalues --- 0.28745 0.29533 0.30611 0.33273 0.35890 Eigenvalues --- 0.36169 0.36812 0.36879 0.37769 0.38810 Eigenvalues --- 0.39794 0.39823 0.39846 0.39939 0.40169 Eigenvalues --- 0.44337 0.46514 0.50978 0.51770 0.53578 Eigenvalues --- 0.92981 1.01889 1.04061 Eigenvectors required to have negative eigenvalues: A25 A26 D20 A11 A19 1 0.36758 0.32039 0.24147 0.23609 0.22304 D22 R2 D38 R19 A41 1 -0.21399 0.20258 0.20138 -0.17891 -0.15772 RFO step: Lambda0=7.091820250D-04 Lambda=-1.30769726D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.06181737 RMS(Int)= 0.00093142 Iteration 2 RMS(Cart)= 0.00113351 RMS(Int)= 0.00040708 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00040708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 -0.00076 0.00000 -0.00052 -0.00052 2.02744 R2 2.64105 0.02495 0.00000 0.05060 0.05058 2.69163 R3 2.58896 -0.01666 0.00000 -0.03870 -0.03878 2.55018 R4 2.02796 -0.00077 0.00000 -0.00054 -0.00054 2.02741 R5 2.58901 -0.01960 0.00000 -0.03779 -0.03773 2.55128 R6 2.02953 -0.00043 0.00000 0.00042 0.00042 2.02994 R7 2.87011 -0.01413 0.00000 -0.00152 -0.00154 2.86857 R8 2.94577 0.00715 0.00000 0.00952 0.00930 2.95507 R9 2.03897 0.01180 0.00000 0.00630 0.00584 2.04481 R10 2.04993 0.00456 0.00000 0.00008 0.00008 2.05001 R11 2.87023 -0.01310 0.00000 -0.00488 -0.00484 2.86539 R12 2.03897 0.01777 0.00000 0.00035 0.00063 2.03959 R13 2.04992 0.00723 0.00000 0.00060 0.00060 2.05053 R14 2.02953 -0.00122 0.00000 0.00035 0.00035 2.02987 R15 2.67701 0.10619 0.00000 0.17001 0.16984 2.84685 R16 2.44387 0.12834 0.00000 0.19190 0.19216 2.63603 R17 2.63715 0.00534 0.00000 -0.00169 -0.00180 2.63535 R18 2.63713 0.00436 0.00000 -0.00018 -0.00027 2.63686 R19 2.59481 -0.01853 0.00000 -0.04227 -0.04195 2.55287 R20 2.79953 0.00474 0.00000 0.00834 0.00835 2.80788 R21 2.02201 0.02821 0.00000 0.00881 0.00920 2.03121 R22 2.79952 0.00518 0.00000 0.00421 0.00427 2.80378 R23 2.02201 0.03273 0.00000 0.01114 0.01092 2.03292 R24 2.25098 -0.00241 0.00000 -0.00324 -0.00324 2.24774 R25 2.25097 -0.00021 0.00000 -0.00321 -0.00321 2.24776 A1 2.08350 0.00136 0.00000 -0.00486 -0.00473 2.07878 A2 2.09585 -0.00076 0.00000 0.00232 0.00248 2.09834 A3 2.07680 -0.00052 0.00000 0.00402 0.00367 2.08047 A4 2.08354 0.00063 0.00000 -0.00629 -0.00622 2.07732 A5 2.07677 0.00053 0.00000 0.00665 0.00644 2.08321 A6 2.09584 -0.00112 0.00000 0.00160 0.00169 2.09753 A7 2.09536 0.00225 0.00000 0.00197 0.00180 2.09716 A8 2.08750 0.00016 0.00000 0.01050 0.01001 2.09750 A9 2.02431 0.00070 0.00000 0.00370 0.00345 2.02776 A10 1.96500 0.00318 0.00000 0.00816 0.00804 1.97304 A11 1.94446 -0.02113 0.00000 -0.02719 -0.02683 1.91763 A12 1.84977 0.00561 0.00000 0.00482 0.00479 1.85456 A13 1.94904 0.00138 0.00000 0.00995 0.00935 1.95839 A14 1.89412 -0.00006 0.00000 -0.01091 -0.01059 1.88352 A15 1.85450 0.01251 0.00000 0.01576 0.01598 1.87048 A16 1.96507 0.00086 0.00000 0.00340 0.00299 1.96806 A17 1.94902 -0.00293 0.00000 0.01019 0.00996 1.95898 A18 1.89406 -0.00208 0.00000 -0.00985 -0.00958 1.88449 A19 1.94443 -0.01782 0.00000 -0.03270 -0.03245 1.91198 A20 1.84979 0.00812 0.00000 0.01150 0.01153 1.86132 A21 1.85451 0.01592 0.00000 0.01912 0.01926 1.87377 A22 2.08744 0.00146 0.00000 0.01126 0.01090 2.09834 A23 2.09544 0.00285 0.00000 -0.00001 -0.00027 2.09517 A24 2.02426 -0.00027 0.00000 0.00452 0.00425 2.02851 A25 2.17361 0.05073 0.00000 0.00440 0.00360 2.17721 A26 2.13572 0.03303 0.00000 0.00685 0.00623 2.14195 A27 1.92329 0.00180 0.00000 0.00036 0.00037 1.92366 A28 1.88504 0.00354 0.00000 0.00515 0.00511 1.89015 A29 1.97024 0.00042 0.00000 0.02884 0.02804 1.99828 A30 2.19907 0.00585 0.00000 0.00891 0.00772 2.20679 A31 1.88510 0.00627 0.00000 0.00890 0.00874 1.89383 A32 1.97049 0.00602 0.00000 0.02824 0.02665 1.99714 A33 2.19904 0.00199 0.00000 0.00940 0.00878 2.20783 A34 1.86174 -0.00487 0.00000 -0.00675 -0.00670 1.85504 A35 2.13312 0.00185 0.00000 0.00256 0.00249 2.13561 A36 2.28815 0.00312 0.00000 0.00443 0.00436 2.29252 A37 1.86171 -0.00647 0.00000 -0.00767 -0.00753 1.85417 A38 2.13315 0.00249 0.00000 0.00306 0.00295 2.13610 A39 2.28816 0.00410 0.00000 0.00486 0.00475 2.29290 A40 1.73577 0.13138 0.00000 0.07962 0.07884 1.81460 A41 1.71447 0.11462 0.00000 0.06371 0.06369 1.77816 D1 -0.00007 0.00044 0.00000 0.00062 0.00060 0.00053 D2 2.89411 0.00047 0.00000 0.00970 0.00958 2.90369 D3 -2.89429 0.00021 0.00000 -0.00635 -0.00625 -2.90054 D4 -0.00012 0.00024 0.00000 0.00273 0.00273 0.00262 D5 0.06476 -0.00308 0.00000 -0.00805 -0.00812 0.05664 D6 2.78115 0.00535 0.00000 0.03580 0.03577 2.81692 D7 2.95719 -0.00255 0.00000 -0.00207 -0.00223 2.95496 D8 -0.60959 0.00589 0.00000 0.04178 0.04165 -0.56794 D9 0.60964 -0.00559 0.00000 -0.04052 -0.04042 0.56922 D10 -2.95722 0.00506 0.00000 0.00246 0.00252 -2.95470 D11 -2.78115 -0.00531 0.00000 -0.03251 -0.03246 -2.81361 D12 -0.06482 0.00535 0.00000 0.01047 0.01047 -0.05435 D13 0.57341 -0.00487 0.00000 -0.04308 -0.04293 0.53048 D14 2.77863 -0.01751 0.00000 -0.04515 -0.04564 2.73299 D15 -1.49474 -0.01008 0.00000 -0.03735 -0.03752 -1.53225 D16 -2.97663 0.00361 0.00000 -0.00146 -0.00120 -2.97783 D17 -0.77141 -0.00903 0.00000 -0.00353 -0.00391 -0.77532 D18 1.23841 -0.00160 0.00000 0.00427 0.00421 1.24262 D19 -0.00014 -0.00018 0.00000 0.00655 0.00651 0.00636 D20 2.20260 -0.02583 0.00000 -0.02649 -0.02671 2.17590 D21 -2.04214 -0.00937 0.00000 -0.00334 -0.00332 -2.04546 D22 -2.20290 0.02459 0.00000 0.02859 0.02868 -2.17421 D23 -0.00015 -0.00106 0.00000 -0.00445 -0.00453 -0.00468 D24 2.03829 0.01540 0.00000 0.01870 0.01885 2.05714 D25 2.04182 0.00856 0.00000 0.01033 0.01032 2.05214 D26 -2.03862 -0.01709 0.00000 -0.02272 -0.02290 -2.06152 D27 -0.00018 -0.00063 0.00000 0.00044 0.00049 0.00031 D28 -0.75370 -0.01231 0.00000 -0.00346 -0.00393 -0.75763 D29 1.46025 -0.02368 0.00000 -0.00624 -0.00710 1.45315 D30 -2.76060 -0.01542 0.00000 -0.00442 -0.00487 -2.76547 D31 -0.57321 0.00466 0.00000 0.03373 0.03370 -0.53951 D32 2.97687 -0.00629 0.00000 -0.00639 -0.00650 2.97037 D33 -2.77842 0.02226 0.00000 0.04368 0.04379 -2.73463 D34 0.77165 0.01131 0.00000 0.00356 0.00359 0.77524 D35 1.49493 0.00771 0.00000 0.03086 0.03100 1.52593 D36 -1.23818 -0.00324 0.00000 -0.00926 -0.00920 -1.24738 D37 -0.93547 0.01167 0.00000 -0.01375 -0.01270 -0.94818 D38 1.27853 -0.00358 0.00000 -0.02704 -0.02639 1.25214 D39 -2.99773 0.00611 0.00000 -0.01902 -0.01861 -3.01634 D40 -0.18025 -0.01869 0.00000 -0.03531 -0.03515 -0.21540 D41 -0.43923 -0.03528 0.00000 0.01249 0.01428 -0.42495 D42 0.11713 -0.00243 0.00000 -0.00081 -0.00077 0.11636 D43 -3.04247 0.00288 0.00000 0.01121 0.01118 -3.03129 D44 -0.11727 0.00196 0.00000 -0.00043 -0.00040 -0.11767 D45 3.04224 -0.00449 0.00000 -0.01355 -0.01352 3.02872 D46 -0.00024 -0.00099 0.00000 -0.00217 -0.00208 -0.00232 D47 2.51164 0.01624 0.00000 0.05489 0.05592 2.56756 D48 -2.51183 -0.01476 0.00000 -0.05473 -0.05512 -2.56694 D49 0.00006 0.00247 0.00000 0.00232 0.00288 0.00294 D50 -0.07021 0.00211 0.00000 0.00173 0.00165 -0.06856 D51 3.09159 -0.00382 0.00000 -0.01171 -0.01175 3.07985 D52 2.33599 0.01550 0.00000 0.07211 0.07207 2.40806 D53 -0.78540 0.00957 0.00000 0.05866 0.05867 -0.72673 D54 -1.28049 0.04448 0.00000 0.02924 0.03080 -1.24969 D55 2.62612 0.02933 0.00000 -0.03536 -0.03479 2.59133 D56 0.07061 -0.00048 0.00000 0.00179 0.00172 0.07232 D57 -3.09110 0.00673 0.00000 0.01648 0.01644 -3.07467 D58 -2.33608 -0.02284 0.00000 -0.07359 -0.07355 -2.40962 D59 0.78540 -0.01563 0.00000 -0.05890 -0.05883 0.72657 D60 1.86187 -0.07099 0.00000 -0.06481 -0.06548 1.79639 D61 -2.04430 -0.04773 0.00000 0.00652 0.00685 -2.03745 Item Value Threshold Converged? Maximum Force 0.131379 0.000450 NO RMS Force 0.026011 0.000300 NO Maximum Displacement 0.159731 0.001800 NO RMS Displacement 0.061443 0.001200 NO Predicted change in Energy=-6.621795D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276120 -0.715142 -0.647243 2 1 0 2.804266 -1.235169 -1.422933 3 6 0 2.275550 0.709204 -0.644261 4 1 0 2.803287 1.231529 -1.418666 5 6 0 1.400183 -1.375548 0.138718 6 1 0 1.266234 -2.435339 0.025553 7 6 0 0.974820 -0.785164 1.470925 8 6 0 0.980508 0.778566 1.477302 9 6 0 1.402111 1.369116 0.145886 10 1 0 1.270448 2.429273 0.033838 11 1 0 0.015902 -1.191856 1.764097 12 1 0 1.703011 -1.124539 2.199893 13 1 0 0.025871 1.189379 1.768509 14 1 0 1.711314 1.107760 2.208725 15 8 0 -1.497160 0.133808 -2.024827 16 6 0 -0.850938 -0.809842 -0.023149 17 6 0 -0.857686 0.529598 0.152452 18 6 0 -1.203701 -1.096653 -1.437750 19 8 0 -1.262296 -2.120062 -2.041076 20 6 0 -1.211018 1.171962 -1.137465 21 8 0 -1.274133 2.316678 -1.454426 22 1 0 -1.167629 0.848299 1.132075 23 1 0 -1.158742 -1.373802 0.838563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072875 0.000000 3 C 1.424349 2.160199 0.000000 4 H 2.159288 2.466702 1.072862 0.000000 5 C 1.349495 2.104735 2.392805 3.345294 0.000000 6 H 2.105137 2.429827 3.369795 4.230155 1.074200 7 C 2.486951 3.453085 2.898111 3.969897 1.517980 8 C 2.902321 3.973989 2.486559 3.451714 2.570631 9 C 2.395220 3.348064 1.350078 2.104768 2.744674 10 H 3.370845 4.231184 2.104444 2.427747 3.808477 11 H 3.339222 4.234857 3.810542 4.875683 2.142856 12 H 2.932959 3.788123 3.432146 4.455966 2.098370 13 H 3.811388 4.876803 3.333629 4.227753 3.335236 14 H 3.434899 4.457892 2.935428 3.790209 3.247853 15 O 4.105618 4.553970 4.058372 4.479539 3.918377 16 C 3.190134 3.937107 3.531035 4.412257 2.326751 17 C 3.465491 4.359602 3.237928 4.045224 2.954275 18 C 3.588817 4.010387 3.999492 4.634301 3.056672 19 O 4.054251 4.207381 4.740484 5.305611 3.520596 20 C 3.995198 4.690232 3.551556 4.024582 3.864818 21 O 4.737908 5.408322 3.980023 4.219499 4.829348 22 H 4.179680 5.161865 3.876880 4.735115 3.539196 23 H 3.799965 4.564977 4.281594 5.251714 2.652901 6 7 8 9 10 6 H 0.000000 7 C 2.212940 0.000000 8 C 3.538135 1.563753 0.000000 9 C 3.808782 2.565000 1.516300 0.000000 10 H 4.864621 3.533443 2.211897 1.074162 0.000000 11 H 2.476311 1.082069 2.212528 3.331480 4.204790 12 H 2.576185 1.084819 2.160083 3.244657 4.184314 13 H 4.208916 2.210855 1.079305 2.135239 2.468884 14 H 4.185437 2.161003 1.085092 2.102193 2.582807 15 O 4.294290 4.378982 4.338140 3.826716 4.143298 16 C 2.669650 2.359292 2.851067 3.138895 3.872388 17 C 3.649382 2.612479 2.279510 2.410709 2.855134 18 C 3.167636 3.647379 4.096919 3.921502 4.551828 19 O 3.280826 4.372733 5.080472 4.904715 5.605043 20 C 4.527914 3.925803 3.434319 2.917928 3.018353 21 O 5.587975 4.820466 4.005524 3.259012 2.950000 22 H 4.234425 2.715346 2.176817 2.801318 3.106416 23 H 2.769180 2.301839 3.101140 3.815936 4.583877 11 12 13 14 15 11 H 0.000000 12 H 1.743786 0.000000 13 H 2.381260 2.890174 0.000000 14 H 2.891427 2.232332 1.743894 0.000000 15 O 4.289835 5.447274 4.221759 5.400541 0.000000 16 C 2.022769 3.400531 2.824131 3.901742 2.305383 17 C 2.514748 3.672240 1.956431 3.341000 2.303502 18 C 3.427582 4.656415 4.125274 5.162705 1.394565 19 O 4.120035 5.269718 5.208139 6.109173 2.266132 20 C 3.938531 4.990334 3.158303 4.443099 1.395368 21 O 4.932838 5.836044 3.653508 4.877811 2.267161 22 H 2.441808 3.643198 1.394929 3.084607 3.253478 23 H 1.506488 3.178834 2.972878 4.033945 3.253677 16 17 18 19 20 16 C 0.000000 17 C 1.350918 0.000000 18 C 1.485866 2.300687 0.000000 19 O 2.440885 3.463520 1.189454 0.000000 20 C 2.301934 1.483699 2.288413 3.414171 0.000000 21 O 3.464501 2.439086 3.414098 4.475372 1.189463 22 H 2.045548 1.075776 3.223063 4.346149 2.292913 23 H 1.074869 2.045560 2.293563 2.976566 3.223093 21 22 23 21 O 0.000000 22 H 2.976150 0.000000 23 H 4.346350 2.241419 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628327 -0.907197 1.375556 2 1 0 -1.590067 -1.517324 2.257227 3 6 0 -1.666558 0.509821 1.514735 4 1 0 -1.655758 0.936623 2.498989 5 6 0 -1.359846 -1.443010 0.166441 6 1 0 -1.157583 -2.494005 0.074772 7 6 0 -1.808443 -0.734425 -1.098839 8 6 0 -1.857349 0.820963 -0.944892 9 6 0 -1.436802 1.287386 0.435237 10 1 0 -1.292041 2.344964 0.555219 11 1 0 -1.191327 -1.043723 -1.932131 12 1 0 -2.816214 -1.081707 -1.300395 13 1 0 -1.263767 1.324357 -1.692658 14 1 0 -2.886019 1.138652 -1.080303 15 8 0 2.215253 0.145443 0.388166 16 6 0 0.546088 -0.712675 -0.950607 17 6 0 0.414220 0.631733 -0.963102 18 6 0 1.666138 -1.063095 -0.039294 19 8 0 2.092702 -2.116119 0.312821 20 6 0 1.437783 1.213799 -0.060394 21 8 0 1.644463 2.336576 0.273489 22 1 0 0.085039 1.037740 -1.903365 23 1 0 0.306958 -1.192566 -1.882199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1743179 0.8300882 0.6547004 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3530869086 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000212 -0.003381 0.006517 Ang= 0.84 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.501591179 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0012 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 -0.016697251 -0.011556146 -0.003933537 2 1 -0.001070237 0.000639253 -0.000644515 3 6 -0.018470684 0.012058353 -0.002338961 4 1 -0.000973987 -0.000518271 -0.000538568 5 6 0.012730909 -0.009184146 0.012763323 6 1 -0.000039012 0.000200082 -0.000250098 7 6 0.021244788 -0.002821807 0.026726076 8 6 0.025170578 0.006212890 0.028225074 9 6 0.016529027 0.005221309 0.010518662 10 1 -0.003124610 -0.001149379 -0.001683947 11 1 0.025675410 0.005134662 0.018494611 12 1 0.001839105 0.001546790 0.002038617 13 1 0.038346199 0.002711398 0.022757568 14 1 0.004341432 -0.001621172 0.001366181 15 8 0.012483894 0.000454163 -0.002425962 16 6 -0.045542668 0.026599009 -0.016672560 17 6 -0.067927256 -0.030708462 -0.027148133 18 6 0.003847588 -0.007579606 -0.004442611 19 8 -0.003080705 0.000753569 0.001201361 20 6 0.000331693 0.006978308 -0.002019022 21 8 -0.003544245 -0.000047961 0.000611803 22 1 -0.005650125 0.014924151 -0.032180155 23 1 0.003580156 -0.018246988 -0.030425205 ------------------------------------------------------------------- Cartesian Forces: Max 0.067927256 RMS 0.016898458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080599267 RMS 0.015224665 Search for a saddle point. Step number 2 out of a maximum of 137 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 --- -0.29531 0.00012 0.00712 0.01219 0.01328 Eigenvalues --- 0.01853 0.02027 0.02118 0.02279 0.03034 Eigenvalues --- 0.03183 0.03269 0.03545 0.03640 0.03950 Eigenvalues --- 0.05206 0.05476 0.05861 0.06911 0.07042 Eigenvalues --- 0.07637 0.07924 0.08786 0.09095 0.09213 Eigenvalues --- 0.11891 0.12004 0.13151 0.14143 0.14419 Eigenvalues --- 0.14527 0.16125 0.18434 0.20507 0.20751 Eigenvalues --- 0.23180 0.23773 0.24480 0.27183 0.28218 Eigenvalues --- 0.28646 0.29526 0.30600 0.33261 0.35884 Eigenvalues --- 0.36158 0.36810 0.36875 0.37752 0.38758 Eigenvalues --- 0.39754 0.39812 0.39833 0.39929 0.40120 Eigenvalues --- 0.44016 0.46176 0.50983 0.51768 0.53603 Eigenvalues --- 0.85145 1.01837 1.03713 Eigenvectors required to have negative eigenvalues: A25 A26 D20 A11 A19 1 0.36633 0.31717 0.24248 0.23735 0.22495 D22 D38 R2 R19 A41 1 -0.21372 0.20370 0.20366 -0.17377 -0.15175 RFO step: Lambda0=3.723240950D-05 Lambda=-7.48317470D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.05460419 RMS(Int)= 0.00125143 Iteration 2 RMS(Cart)= 0.00207720 RMS(Int)= 0.00045520 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00045520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02744 -0.00037 0.00000 -0.00040 -0.00040 2.02704 R2 2.69163 0.01422 0.00000 0.02631 0.02632 2.71795 R3 2.55018 -0.00760 0.00000 -0.01637 -0.01642 2.53375 R4 2.02741 -0.00034 0.00000 -0.00034 -0.00034 2.02707 R5 2.55128 -0.00923 0.00000 -0.01700 -0.01694 2.53434 R6 2.02994 -0.00017 0.00000 0.00035 0.00035 2.03029 R7 2.86857 -0.00676 0.00000 -0.00275 -0.00278 2.86579 R8 2.95507 0.00506 0.00000 0.00583 0.00560 2.96067 R9 2.04481 0.00601 0.00000 -0.00129 -0.00167 2.04314 R10 2.05001 0.00212 0.00000 -0.00036 -0.00036 2.04965 R11 2.86539 -0.00579 0.00000 -0.00408 -0.00405 2.86134 R12 2.03959 0.01013 0.00000 -0.00284 -0.00264 2.03695 R13 2.05053 0.00335 0.00000 -0.00059 -0.00059 2.04994 R14 2.02987 -0.00058 0.00000 0.00001 0.00001 2.02988 R15 2.84685 0.06792 0.00000 0.18635 0.18618 3.03303 R16 2.63603 0.08060 0.00000 0.19558 0.19582 2.83186 R17 2.63535 0.00320 0.00000 -0.00236 -0.00255 2.63280 R18 2.63686 0.00274 0.00000 0.00077 0.00059 2.63746 R19 2.55287 -0.00963 0.00000 -0.02118 -0.02076 2.53211 R20 2.80788 0.00269 0.00000 0.00604 0.00609 2.81397 R21 2.03121 0.01308 0.00000 -0.00007 0.00022 2.03142 R22 2.80378 0.00303 0.00000 0.00422 0.00431 2.80809 R23 2.03292 0.01435 0.00000 0.00018 0.00007 2.03299 R24 2.24774 -0.00111 0.00000 -0.00162 -0.00162 2.24612 R25 2.24776 -0.00002 0.00000 -0.00131 -0.00131 2.24645 A1 2.07878 0.00021 0.00000 -0.00423 -0.00405 2.07473 A2 2.09834 0.00025 0.00000 0.00275 0.00298 2.10132 A3 2.08047 -0.00029 0.00000 0.00371 0.00321 2.08368 A4 2.07732 -0.00022 0.00000 -0.00512 -0.00499 2.07234 A5 2.08321 0.00044 0.00000 0.00539 0.00501 2.08821 A6 2.09753 -0.00003 0.00000 0.00233 0.00248 2.10001 A7 2.09716 0.00112 0.00000 0.00022 0.00002 2.09718 A8 2.09750 0.00164 0.00000 0.01579 0.01498 2.11248 A9 2.02776 -0.00003 0.00000 0.00111 0.00083 2.02858 A10 1.97304 0.00205 0.00000 0.00749 0.00724 1.98027 A11 1.91763 -0.01236 0.00000 -0.03270 -0.03217 1.88547 A12 1.85456 0.00286 0.00000 0.00780 0.00777 1.86233 A13 1.95839 0.00121 0.00000 0.01713 0.01651 1.97490 A14 1.88352 -0.00027 0.00000 -0.00922 -0.00890 1.87462 A15 1.87048 0.00730 0.00000 0.00990 0.01006 1.88054 A16 1.96806 0.00028 0.00000 0.00274 0.00231 1.97037 A17 1.95898 -0.00044 0.00000 0.01621 0.01585 1.97482 A18 1.88449 -0.00126 0.00000 -0.00747 -0.00722 1.87727 A19 1.91198 -0.01118 0.00000 -0.03696 -0.03657 1.87540 A20 1.86132 0.00462 0.00000 0.01293 0.01295 1.87427 A21 1.87377 0.00901 0.00000 0.01385 0.01399 1.88776 A22 2.09834 0.00237 0.00000 0.01749 0.01676 2.11510 A23 2.09517 0.00123 0.00000 -0.00087 -0.00122 2.09395 A24 2.02851 -0.00047 0.00000 0.00151 0.00114 2.02966 A25 2.17721 0.02516 0.00000 -0.02411 -0.02475 2.15245 A26 2.14195 0.01738 0.00000 -0.00753 -0.00852 2.13343 A27 1.92366 0.00169 0.00000 0.00379 0.00376 1.92742 A28 1.89015 0.00227 0.00000 0.00412 0.00403 1.89418 A29 1.99828 0.00235 0.00000 0.04060 0.03970 2.03797 A30 2.20679 0.00340 0.00000 0.00123 -0.00056 2.20623 A31 1.89383 0.00346 0.00000 0.00427 0.00405 1.89788 A32 1.99714 0.00451 0.00000 0.03689 0.03535 2.03249 A33 2.20783 0.00220 0.00000 0.00521 0.00412 2.21195 A34 1.85504 -0.00327 0.00000 -0.00561 -0.00547 1.84956 A35 2.13561 0.00140 0.00000 0.00325 0.00315 2.13876 A36 2.29252 0.00189 0.00000 0.00243 0.00233 2.29484 A37 1.85417 -0.00401 0.00000 -0.00566 -0.00547 1.84870 A38 2.13610 0.00157 0.00000 0.00110 0.00097 2.13707 A39 2.29290 0.00246 0.00000 0.00462 0.00449 2.29739 A40 1.81460 0.07149 0.00000 0.06112 0.06012 1.87472 A41 1.77816 0.06221 0.00000 0.04943 0.04924 1.82739 D1 0.00053 0.00025 0.00000 0.00155 0.00152 0.00205 D2 2.90369 0.00113 0.00000 0.01396 0.01381 2.91750 D3 -2.90054 -0.00054 0.00000 -0.00911 -0.00902 -2.90956 D4 0.00262 0.00033 0.00000 0.00330 0.00327 0.00589 D5 0.05664 -0.00225 0.00000 -0.00877 -0.00886 0.04778 D6 2.81692 0.00596 0.00000 0.04301 0.04297 2.85989 D7 2.95496 -0.00145 0.00000 0.00104 0.00086 2.95582 D8 -0.56794 0.00676 0.00000 0.05281 0.05268 -0.51525 D9 0.56922 -0.00665 0.00000 -0.05326 -0.05318 0.51604 D10 -2.95470 0.00265 0.00000 0.00144 0.00152 -2.95318 D11 -2.81361 -0.00579 0.00000 -0.04173 -0.04172 -2.85533 D12 -0.05435 0.00351 0.00000 0.01296 0.01298 -0.04137 D13 0.53048 -0.00626 0.00000 -0.05319 -0.05307 0.47741 D14 2.73299 -0.01288 0.00000 -0.05068 -0.05121 2.68178 D15 -1.53225 -0.00890 0.00000 -0.05109 -0.05126 -1.58351 D16 -2.97783 0.00187 0.00000 -0.00375 -0.00351 -2.98134 D17 -0.77532 -0.00476 0.00000 -0.00124 -0.00165 -0.77697 D18 1.24262 -0.00078 0.00000 -0.00165 -0.00170 1.24092 D19 0.00636 0.00029 0.00000 0.00529 0.00525 0.01162 D20 2.17590 -0.01478 0.00000 -0.02921 -0.02942 2.14648 D21 -2.04546 -0.00476 0.00000 -0.00744 -0.00740 -2.05286 D22 -2.17421 0.01433 0.00000 0.02959 0.02961 -2.14460 D23 -0.00468 -0.00074 0.00000 -0.00491 -0.00506 -0.00975 D24 2.05714 0.00928 0.00000 0.01686 0.01696 2.07410 D25 2.05214 0.00484 0.00000 0.01332 0.01328 2.06541 D26 -2.06152 -0.01023 0.00000 -0.02118 -0.02140 -2.08292 D27 0.00031 -0.00021 0.00000 0.00059 0.00062 0.00093 D28 -0.75763 -0.00770 0.00000 0.00761 0.00730 -0.75033 D29 1.45315 -0.01370 0.00000 0.00496 0.00403 1.45718 D30 -2.76547 -0.00874 0.00000 0.00971 0.00921 -2.75626 D31 -0.53951 0.00565 0.00000 0.04567 0.04566 -0.49384 D32 2.97037 -0.00363 0.00000 -0.00634 -0.00646 2.96391 D33 -2.73463 0.01467 0.00000 0.05092 0.05114 -2.68349 D34 0.77524 0.00538 0.00000 -0.00108 -0.00098 0.77426 D35 1.52593 0.00722 0.00000 0.04632 0.04646 1.57238 D36 -1.24738 -0.00207 0.00000 -0.00568 -0.00566 -1.25305 D37 -0.94818 0.00607 0.00000 -0.02978 -0.02881 -0.97699 D38 1.25214 -0.00244 0.00000 -0.04250 -0.04215 1.20999 D39 -3.01634 0.00215 0.00000 -0.03878 -0.03845 -3.05479 D40 -0.21540 -0.01362 0.00000 -0.04918 -0.04877 -0.26417 D41 -0.42495 -0.01326 0.00000 0.03770 0.03886 -0.38609 D42 0.11636 -0.00121 0.00000 -0.00646 -0.00648 0.10988 D43 -3.03129 0.00232 0.00000 0.00477 0.00462 -3.02667 D44 -0.11767 0.00099 0.00000 0.00698 0.00706 -0.11060 D45 3.02872 -0.00321 0.00000 -0.00384 -0.00376 3.02496 D46 -0.00232 -0.00050 0.00000 0.00091 0.00104 -0.00128 D47 2.56756 0.01397 0.00000 0.06455 0.06590 2.63346 D48 -2.56694 -0.01241 0.00000 -0.05975 -0.06066 -2.62760 D49 0.00294 0.00206 0.00000 0.00388 0.00420 0.00714 D50 -0.06856 0.00109 0.00000 0.00333 0.00326 -0.06530 D51 3.07985 -0.00288 0.00000 -0.00930 -0.00923 3.07061 D52 2.40806 0.01430 0.00000 0.09021 0.08986 2.49791 D53 -0.72673 0.01034 0.00000 0.07757 0.07737 -0.64936 D54 -1.24969 0.02737 0.00000 0.03552 0.03723 -1.21246 D55 2.59133 0.01346 0.00000 -0.04328 -0.04280 2.54853 D56 0.07232 -0.00027 0.00000 -0.00492 -0.00505 0.06727 D57 -3.07467 0.00444 0.00000 0.00724 0.00715 -3.06751 D58 -2.40962 -0.01804 0.00000 -0.09163 -0.09152 -2.50115 D59 0.72657 -0.01333 0.00000 -0.07947 -0.07932 0.64725 D60 1.79639 -0.04222 0.00000 -0.07187 -0.07277 1.72362 D61 -2.03745 -0.02396 0.00000 0.00813 0.00858 -2.02887 Item Value Threshold Converged? Maximum Force 0.080599 0.000450 NO RMS Force 0.015225 0.000300 NO Maximum Displacement 0.178956 0.001800 NO RMS Displacement 0.054971 0.001200 NO Predicted change in Energy=-4.050414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.229729 -0.726916 -0.648865 2 1 0 2.710365 -1.243274 -1.456931 3 6 0 2.229288 0.711360 -0.646268 4 1 0 2.708588 1.228686 -1.454530 5 6 0 1.419224 -1.386603 0.191165 6 1 0 1.280496 -2.446817 0.086280 7 6 0 1.022310 -0.787579 1.526617 8 6 0 1.033931 0.779069 1.535666 9 6 0 1.425228 1.372954 0.198935 10 1 0 1.288835 2.432949 0.091017 11 1 0 0.067369 -1.207271 1.811053 12 1 0 1.758764 -1.121720 2.249391 13 1 0 0.085396 1.208264 1.814883 14 1 0 1.775385 1.096666 2.261014 15 8 0 -1.490097 0.134365 -2.083913 16 6 0 -0.890738 -0.796150 -0.065223 17 6 0 -0.912500 0.532437 0.107418 18 6 0 -1.206082 -1.093431 -1.489853 19 8 0 -1.233106 -2.117133 -2.093230 20 6 0 -1.240452 1.177234 -1.190587 21 8 0 -1.299566 2.320208 -1.511970 22 1 0 -1.183896 0.883994 1.087278 23 1 0 -1.152147 -1.399236 0.785389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072663 0.000000 3 C 1.438279 2.170070 0.000000 4 H 2.168590 2.471962 1.072679 0.000000 5 C 1.340804 2.098526 2.399781 3.348210 0.000000 6 H 2.097509 2.423746 3.378005 4.233541 1.074384 7 C 2.488828 3.458142 2.902593 3.974431 1.516510 8 C 2.910343 3.981951 2.488835 3.456574 2.578035 9 C 2.403215 3.352330 1.341115 2.098040 2.759575 10 H 3.378973 4.234561 2.095689 2.419642 3.823089 11 H 3.310248 4.203147 3.793873 4.855302 2.117477 12 H 2.962696 3.828465 3.459251 4.488386 2.102794 13 H 3.796464 4.858525 3.301584 4.191732 3.338995 14 H 3.463998 4.491394 2.967622 3.833219 3.252345 15 O 4.079004 4.464849 4.029090 4.384360 3.994180 16 C 3.175335 3.886479 3.513512 4.357211 2.397978 17 C 3.468651 4.327295 3.235875 4.004587 3.021037 18 C 3.556177 3.919451 3.971231 4.551716 3.131135 19 O 4.001265 4.088945 4.699175 5.209548 3.575890 20 C 3.995173 4.640986 3.542939 3.958185 3.944157 21 O 4.741924 5.364791 3.973744 4.154518 4.902340 22 H 4.154764 5.115031 3.832077 4.661656 3.568594 23 H 3.734459 4.468928 4.235371 5.179622 2.639168 6 7 8 9 10 6 H 0.000000 7 C 2.212307 0.000000 8 C 3.545117 1.566717 0.000000 9 C 3.824172 2.567681 1.514154 0.000000 10 H 4.879776 3.536069 2.210725 1.074168 0.000000 11 H 2.446015 1.081183 2.226124 3.331707 4.207339 12 H 2.581409 1.084627 2.155872 3.246385 4.185102 13 H 4.216153 2.223576 1.077910 2.105602 2.433071 14 H 4.186963 2.157971 1.084782 2.109767 2.594469 15 O 4.364450 4.494229 4.459564 3.904435 4.211445 16 C 2.731651 2.488731 2.957788 3.184100 3.898978 17 C 3.699410 2.738623 2.426790 2.485923 2.908279 18 C 3.240204 3.762761 4.204483 3.982318 4.599904 19 O 3.343225 4.467428 5.166849 4.949896 5.642195 20 C 4.595576 4.045217 3.572647 3.012462 3.101068 21 O 5.651164 4.927724 4.136231 3.353951 3.046654 22 H 4.262573 2.802592 2.265131 2.799244 3.083212 23 H 2.739330 2.377353 3.175983 3.830382 4.596323 11 12 13 14 15 11 H 0.000000 12 H 1.749364 0.000000 13 H 2.415605 2.901341 0.000000 14 H 2.903087 2.218479 1.751442 0.000000 15 O 4.404140 5.559709 4.340052 5.519763 0.000000 16 C 2.146486 3.533171 2.916387 4.012773 2.302216 17 C 2.624709 3.802621 2.089970 3.490137 2.300872 18 C 3.539861 4.772112 4.229302 5.268271 1.393217 19 O 4.214559 5.366609 5.298119 6.191847 2.266136 20 C 4.050445 5.110179 3.285071 4.584247 1.395682 21 O 5.035286 5.945426 3.771273 5.018744 2.267450 22 H 2.542225 3.746017 1.498554 3.190648 3.272943 23 H 1.605009 3.270124 3.064380 4.120369 3.270939 16 17 18 19 20 16 C 0.000000 17 C 1.339934 0.000000 18 C 1.489090 2.298024 0.000000 19 O 2.444386 3.459171 1.188596 0.000000 20 C 2.298475 1.485979 2.290559 3.415797 0.000000 21 O 3.460044 2.443024 3.414990 4.475743 1.188769 22 H 2.058418 1.075813 3.248431 4.373193 2.297359 23 H 1.074983 2.061174 2.296335 2.967891 3.248150 21 22 23 21 O 0.000000 22 H 2.971899 0.000000 23 H 4.374227 2.303321 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559620 -0.907781 1.391847 2 1 0 -1.439173 -1.518644 2.265314 3 6 0 -1.578809 0.522522 1.541887 4 1 0 -1.470086 0.939530 2.524192 5 6 0 -1.423990 -1.439205 0.168348 6 1 0 -1.236867 -2.491014 0.054407 7 6 0 -1.934250 -0.712198 -1.060838 8 6 0 -1.968530 0.845336 -0.894957 9 6 0 -1.467932 1.304755 0.458187 10 1 0 -1.307263 2.360655 0.572639 11 1 0 -1.347553 -1.036566 -1.909090 12 1 0 -2.954714 -1.044294 -1.218257 13 1 0 -1.394304 1.364137 -1.645290 14 1 0 -3.002658 1.161083 -0.982331 15 8 0 2.249938 0.116761 0.354611 16 6 0 0.552780 -0.699307 -0.969733 17 6 0 0.447825 0.636484 -0.978164 18 6 0 1.677258 -1.079945 -0.070815 19 8 0 2.080440 -2.141778 0.279489 20 6 0 1.493075 1.203141 -0.086825 21 8 0 1.722133 2.319511 0.251439 22 1 0 0.058843 1.080968 -1.877331 23 1 0 0.246859 -1.214617 -1.862177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1734580 0.8075559 0.6387753 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.6859763031 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.002371 -0.013055 0.005936 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.545184464 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012213884 -0.004443754 -0.004052775 2 1 -0.000913750 0.000677164 -0.000752584 3 6 -0.013117246 0.004819071 -0.003259631 4 1 -0.000979285 -0.000579422 -0.000772250 5 6 0.015206600 -0.007919337 0.009954689 6 1 -0.000045737 0.000095071 0.000060632 7 6 0.010562840 -0.001709127 0.013388414 8 6 0.012556799 0.002562204 0.013082008 9 6 0.017312960 0.005923280 0.008161297 10 1 -0.002226860 -0.000601329 -0.000848348 11 1 0.016396903 0.006251961 0.016854477 12 1 0.000128555 -0.000608877 0.001156414 13 1 0.024260846 -0.001524970 0.020693465 14 1 0.001764576 0.000776156 0.000255650 15 8 0.010043995 0.000763230 -0.002188928 16 6 -0.039174364 0.018194943 -0.006069577 17 6 -0.051426360 -0.022512329 -0.011964976 18 6 0.007108711 -0.005247369 -0.002487914 19 8 -0.003710681 -0.000135320 0.001094661 20 6 0.004514861 0.005095607 -0.001433376 21 8 -0.004009644 -0.000022940 0.001061019 22 1 0.000963894 0.013824898 -0.026466490 23 1 0.006996270 -0.013678813 -0.025465876 ------------------------------------------------------------------- Cartesian Forces: Max 0.051426360 RMS 0.012445068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052267244 RMS 0.009459905 Search for a saddle point. Step number 3 out of a maximum of 137 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 --- -0.29700 0.00017 0.00794 0.01271 0.01381 Eigenvalues --- 0.01851 0.02041 0.02124 0.02301 0.03036 Eigenvalues --- 0.03165 0.03290 0.03531 0.03654 0.03948 Eigenvalues --- 0.05156 0.05452 0.05855 0.06877 0.06993 Eigenvalues --- 0.07599 0.07913 0.08699 0.08774 0.09189 Eigenvalues --- 0.11775 0.11949 0.12973 0.14131 0.14387 Eigenvalues --- 0.14520 0.16114 0.18403 0.20478 0.20724 Eigenvalues --- 0.23149 0.23698 0.24337 0.27161 0.28200 Eigenvalues --- 0.28383 0.29506 0.30568 0.33160 0.35869 Eigenvalues --- 0.36142 0.36803 0.36862 0.37724 0.38683 Eigenvalues --- 0.39687 0.39808 0.39831 0.39923 0.40100 Eigenvalues --- 0.43355 0.45842 0.50930 0.51739 0.53587 Eigenvalues --- 0.79873 1.01823 1.03617 Eigenvectors required to have negative eigenvalues: A25 A26 D20 A11 A19 1 -0.36067 -0.31184 -0.24072 -0.23651 -0.22306 D22 R2 D38 R19 R3 1 0.21143 -0.20520 -0.20264 0.16819 0.15092 RFO step: Lambda0=2.189500784D-04 Lambda=-4.98032054D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.06230229 RMS(Int)= 0.00154796 Iteration 2 RMS(Cart)= 0.00310617 RMS(Int)= 0.00043679 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00043679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02704 -0.00017 0.00000 -0.00027 -0.00027 2.02677 R2 2.71795 0.00716 0.00000 0.00458 0.00459 2.72255 R3 2.53375 -0.00341 0.00000 -0.00077 -0.00080 2.53295 R4 2.02707 -0.00014 0.00000 -0.00018 -0.00018 2.02689 R5 2.53434 -0.00431 0.00000 -0.00228 -0.00223 2.53211 R6 2.03029 -0.00009 0.00000 0.00006 0.00006 2.03036 R7 2.86579 -0.00250 0.00000 -0.00262 -0.00265 2.86314 R8 2.96067 0.00338 0.00000 0.00235 0.00225 2.96292 R9 2.04314 0.00510 0.00000 -0.00242 -0.00268 2.04046 R10 2.04965 0.00105 0.00000 -0.00037 -0.00037 2.04928 R11 2.86134 -0.00151 0.00000 -0.00234 -0.00232 2.85902 R12 2.03695 0.00787 0.00000 -0.00153 -0.00134 2.03562 R13 2.04994 0.00160 0.00000 -0.00040 -0.00040 2.04954 R14 2.02988 -0.00023 0.00000 -0.00008 -0.00008 2.02981 R15 3.03303 0.04524 0.00000 0.19059 0.19047 3.22350 R16 2.83186 0.05227 0.00000 0.19357 0.19374 3.02559 R17 2.63280 0.00231 0.00000 -0.00074 -0.00087 2.63193 R18 2.63746 0.00171 0.00000 0.00153 0.00141 2.63886 R19 2.53211 -0.00536 0.00000 -0.00395 -0.00373 2.52838 R20 2.81397 0.00090 0.00000 0.00192 0.00196 2.81593 R21 2.03142 0.00521 0.00000 -0.00273 -0.00256 2.02887 R22 2.80809 0.00128 0.00000 0.00112 0.00119 2.80928 R23 2.03299 0.00545 0.00000 -0.00205 -0.00215 2.03084 R24 2.24612 -0.00035 0.00000 -0.00036 -0.00036 2.24576 R25 2.24645 -0.00011 0.00000 -0.00017 -0.00017 2.24628 A1 2.07473 -0.00017 0.00000 -0.00132 -0.00116 2.07357 A2 2.10132 0.00030 0.00000 0.00079 0.00098 2.10230 A3 2.08368 0.00002 0.00000 0.00322 0.00276 2.08644 A4 2.07234 -0.00033 0.00000 -0.00176 -0.00164 2.07070 A5 2.08821 0.00038 0.00000 0.00397 0.00358 2.09180 A6 2.10001 0.00014 0.00000 0.00074 0.00088 2.10088 A7 2.09718 0.00059 0.00000 -0.00048 -0.00059 2.09659 A8 2.11248 0.00181 0.00000 0.01511 0.01442 2.12691 A9 2.02858 -0.00048 0.00000 -0.00172 -0.00191 2.02667 A10 1.98027 0.00091 0.00000 0.00502 0.00474 1.98501 A11 1.88547 -0.00549 0.00000 -0.03233 -0.03179 1.85368 A12 1.86233 0.00080 0.00000 0.01066 0.01059 1.87291 A13 1.97490 -0.00012 0.00000 0.01631 0.01569 1.99059 A14 1.87462 0.00050 0.00000 -0.00364 -0.00333 1.87129 A15 1.88054 0.00378 0.00000 0.00454 0.00467 1.88521 A16 1.97037 0.00002 0.00000 0.00200 0.00163 1.97199 A17 1.97482 -0.00058 0.00000 0.01619 0.01579 1.99061 A18 1.87727 -0.00010 0.00000 -0.00295 -0.00272 1.87454 A19 1.87540 -0.00531 0.00000 -0.03632 -0.03597 1.83944 A20 1.87427 0.00185 0.00000 0.01421 0.01419 1.88846 A21 1.88776 0.00457 0.00000 0.00787 0.00801 1.89577 A22 2.11510 0.00206 0.00000 0.01679 0.01611 2.13122 A23 2.09395 0.00065 0.00000 0.00008 -0.00021 2.09374 A24 2.02966 -0.00061 0.00000 -0.00195 -0.00230 2.02736 A25 2.15245 0.01448 0.00000 -0.04839 -0.04897 2.10348 A26 2.13343 0.01085 0.00000 -0.02476 -0.02598 2.10745 A27 1.92742 0.00086 0.00000 0.00383 0.00376 1.93118 A28 1.89418 0.00142 0.00000 0.00201 0.00198 1.89615 A29 2.03797 0.00229 0.00000 0.03956 0.03876 2.07673 A30 2.20623 0.00213 0.00000 -0.00508 -0.00645 2.19978 A31 1.89788 0.00206 0.00000 0.00152 0.00133 1.89921 A32 2.03249 0.00311 0.00000 0.03364 0.03223 2.06471 A33 2.21195 0.00167 0.00000 0.00247 0.00167 2.21362 A34 1.84956 -0.00193 0.00000 -0.00277 -0.00272 1.84684 A35 2.13876 0.00095 0.00000 0.00244 0.00241 2.14117 A36 2.29484 0.00096 0.00000 0.00029 0.00025 2.29509 A37 1.84870 -0.00231 0.00000 -0.00260 -0.00250 1.84620 A38 2.13707 0.00111 0.00000 0.00037 0.00030 2.13737 A39 2.29739 0.00119 0.00000 0.00219 0.00212 2.29951 A40 1.87472 0.04051 0.00000 0.05695 0.05571 1.93043 A41 1.82739 0.03483 0.00000 0.04847 0.04788 1.87527 D1 0.00205 0.00015 0.00000 0.00254 0.00252 0.00457 D2 2.91750 0.00110 0.00000 0.01711 0.01698 2.93449 D3 -2.90956 -0.00066 0.00000 -0.01052 -0.01043 -2.91999 D4 0.00589 0.00029 0.00000 0.00406 0.00404 0.00993 D5 0.04778 -0.00165 0.00000 -0.00793 -0.00802 0.03977 D6 2.85989 0.00507 0.00000 0.03763 0.03760 2.89749 D7 2.95582 -0.00089 0.00000 0.00505 0.00487 2.96069 D8 -0.51525 0.00583 0.00000 0.05062 0.05049 -0.46477 D9 0.51604 -0.00597 0.00000 -0.05364 -0.05357 0.46247 D10 -2.95318 0.00141 0.00000 -0.00067 -0.00052 -2.95370 D11 -2.85533 -0.00507 0.00000 -0.03915 -0.03917 -2.89450 D12 -0.04137 0.00231 0.00000 0.01382 0.01388 -0.02749 D13 0.47741 -0.00570 0.00000 -0.05141 -0.05128 0.42614 D14 2.68178 -0.00946 0.00000 -0.05159 -0.05200 2.62978 D15 -1.58351 -0.00736 0.00000 -0.05675 -0.05690 -1.64041 D16 -2.98134 0.00094 0.00000 -0.00749 -0.00729 -2.98863 D17 -0.77697 -0.00282 0.00000 -0.00767 -0.00801 -0.78498 D18 1.24092 -0.00072 0.00000 -0.01282 -0.01291 1.22801 D19 0.01162 0.00033 0.00000 0.00403 0.00401 0.01563 D20 2.14648 -0.00717 0.00000 -0.03035 -0.03058 2.11590 D21 -2.05286 -0.00190 0.00000 -0.01276 -0.01271 -2.06557 D22 -2.14460 0.00712 0.00000 0.03063 0.03069 -2.11391 D23 -0.00975 -0.00038 0.00000 -0.00376 -0.00390 -0.01365 D24 2.07410 0.00489 0.00000 0.01384 0.01397 2.08807 D25 2.06541 0.00218 0.00000 0.01774 0.01770 2.08311 D26 -2.08292 -0.00532 0.00000 -0.01665 -0.01690 -2.09981 D27 0.00093 -0.00005 0.00000 0.00095 0.00097 0.00191 D28 -0.75033 -0.00508 0.00000 0.02297 0.02268 -0.72765 D29 1.45718 -0.00822 0.00000 0.01630 0.01543 1.47261 D30 -2.75626 -0.00517 0.00000 0.02453 0.02398 -2.73229 D31 -0.49384 0.00520 0.00000 0.04625 0.04623 -0.44762 D32 2.96391 -0.00212 0.00000 -0.00506 -0.00514 2.95877 D33 -2.68349 0.00987 0.00000 0.05105 0.05125 -2.63224 D34 0.77426 0.00255 0.00000 -0.00027 -0.00012 0.77415 D35 1.57238 0.00629 0.00000 0.05301 0.05314 1.62553 D36 -1.25305 -0.00103 0.00000 0.00170 0.00178 -1.25127 D37 -0.97699 0.00314 0.00000 -0.04626 -0.04540 -1.02239 D38 1.20999 -0.00120 0.00000 -0.05966 -0.05939 1.15059 D39 -3.05479 0.00055 0.00000 -0.05778 -0.05739 -3.11218 D40 -0.26417 -0.01070 0.00000 -0.05693 -0.05632 -0.32049 D41 -0.38609 -0.00310 0.00000 0.05166 0.05242 -0.33366 D42 0.10988 -0.00079 0.00000 -0.01459 -0.01463 0.09524 D43 -3.02667 0.00135 0.00000 -0.00717 -0.00737 -3.03403 D44 -0.11060 0.00071 0.00000 0.01631 0.01642 -0.09418 D45 3.02496 -0.00181 0.00000 0.00899 0.00907 3.03403 D46 -0.00128 -0.00019 0.00000 0.00303 0.00316 0.00188 D47 2.63346 0.01139 0.00000 0.06397 0.06532 2.69878 D48 -2.62760 -0.01019 0.00000 -0.05255 -0.05364 -2.68124 D49 0.00714 0.00139 0.00000 0.00839 0.00852 0.01566 D50 -0.06530 0.00061 0.00000 0.00690 0.00683 -0.05847 D51 3.07061 -0.00179 0.00000 -0.00144 -0.00133 3.06929 D52 2.49791 0.01187 0.00000 0.08645 0.08598 2.58389 D53 -0.64936 0.00947 0.00000 0.07811 0.07782 -0.57154 D54 -1.21246 0.01805 0.00000 0.04064 0.04237 -1.17009 D55 2.54853 0.00624 0.00000 -0.03249 -0.03180 2.51673 D56 0.06727 -0.00030 0.00000 -0.01192 -0.01205 0.05522 D57 -3.06751 0.00255 0.00000 -0.00365 -0.00373 -3.07124 D58 -2.50115 -0.01395 0.00000 -0.09237 -0.09228 -2.59343 D59 0.64725 -0.01111 0.00000 -0.08411 -0.08396 0.56329 D60 1.72362 -0.02691 0.00000 -0.07776 -0.07886 1.64476 D61 -2.02887 -0.01269 0.00000 -0.00183 -0.00166 -2.03054 Item Value Threshold Converged? Maximum Force 0.052267 0.000450 NO RMS Force 0.009460 0.000300 NO Maximum Displacement 0.264147 0.001800 NO RMS Displacement 0.063598 0.001200 NO Predicted change in Energy=-2.695747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.150276 -0.735344 -0.660946 2 1 0 2.572239 -1.251827 -1.500885 3 6 0 2.150117 0.705366 -0.660471 4 1 0 2.568807 1.219822 -1.503368 5 6 0 1.414754 -1.396652 0.243651 6 1 0 1.273539 -2.457807 0.152100 7 6 0 1.065484 -0.790766 1.587701 8 6 0 1.082908 0.777018 1.596832 9 6 0 1.425926 1.371933 0.248735 10 1 0 1.283474 2.431872 0.148795 11 1 0 0.118421 -1.222036 1.875750 12 1 0 1.815314 -1.124232 2.296608 13 1 0 0.143992 1.224914 1.876455 14 1 0 1.840593 1.088874 2.307431 15 8 0 -1.436941 0.138340 -2.144115 16 6 0 -0.903037 -0.783713 -0.105413 17 6 0 -0.944601 0.542612 0.065689 18 6 0 -1.168408 -1.087466 -1.539911 19 8 0 -1.163213 -2.112113 -2.141886 20 6 0 -1.241304 1.185641 -1.241401 21 8 0 -1.307114 2.327540 -1.564969 22 1 0 -1.187961 0.923138 1.040829 23 1 0 -1.126941 -1.423058 0.727524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072522 0.000000 3 C 1.440709 2.171425 0.000000 4 H 2.169681 2.471653 1.072587 0.000000 5 C 1.340380 2.098607 2.403471 3.351097 0.000000 6 H 2.096806 2.423503 3.381468 4.235948 1.074418 7 C 2.497251 3.467311 2.910175 3.982104 1.515110 8 C 2.919602 3.991261 2.497896 3.466297 2.581872 9 C 2.406828 3.355491 1.339933 2.097422 2.768613 10 H 3.382053 4.236979 2.094470 2.418841 3.831948 11 H 3.286356 4.174179 3.778238 4.835856 2.091583 12 H 3.001760 3.874296 3.493399 4.527931 2.109335 13 H 3.782352 4.841183 3.275738 4.159682 3.339685 14 H 3.497847 4.529619 3.008542 3.881962 3.258583 15 O 3.978849 4.291833 3.922971 4.198354 4.023654 16 C 3.103816 3.774124 3.441975 4.245248 2.422745 17 C 3.426285 4.247625 3.182934 3.906992 3.059243 18 C 3.451120 3.744459 3.873018 4.392231 3.154269 19 O 3.881737 3.886461 4.594663 5.043558 3.584492 20 C 3.940802 4.533397 3.474173 3.819259 3.991022 21 O 4.706597 5.278764 3.924540 4.031575 4.954723 22 H 4.097612 5.032880 3.752947 4.546897 3.576457 23 H 3.625045 4.321927 4.146785 5.061645 2.587478 6 7 8 9 10 6 H 0.000000 7 C 2.209811 0.000000 8 C 3.547913 1.567907 0.000000 9 C 3.833989 2.569050 1.512928 0.000000 10 H 4.889690 3.536010 2.208071 1.074128 0.000000 11 H 2.415036 1.079766 2.237017 3.329478 4.206039 12 H 2.582800 1.084432 2.154264 3.252114 4.188296 13 H 4.220393 2.235060 1.077201 2.077123 2.395824 14 H 4.188788 2.156815 1.084570 2.119032 2.602639 15 O 4.399919 4.588227 4.555462 3.929821 4.233011 16 C 2.757968 2.596491 3.045898 3.193165 3.896850 17 C 3.732308 2.852168 2.551497 2.518070 2.922418 18 C 3.271673 3.854901 4.287643 3.997308 4.609685 19 O 3.364467 4.541241 5.231649 4.955531 5.646353 20 C 4.641228 4.151057 3.691137 3.060935 3.140102 21 O 5.701548 5.029154 4.255973 3.416463 3.107897 22 H 4.275466 2.883497 2.342507 2.767894 3.029851 23 H 2.676588 2.438530 3.237200 3.815540 4.583177 11 12 13 14 15 11 H 0.000000 12 H 1.751037 0.000000 13 H 2.447084 2.913474 0.000000 14 H 2.914194 2.213277 1.755762 0.000000 15 O 4.519856 5.647236 4.454770 5.609100 0.000000 16 C 2.271676 3.643500 3.009760 4.105594 2.300335 17 C 2.742320 3.920777 2.220235 3.616782 2.299797 18 C 3.652503 4.860332 4.329094 5.347203 1.392758 19 O 4.310015 5.435785 5.384385 6.250247 2.267040 20 C 4.166820 5.214971 3.411981 4.701239 1.396426 21 O 5.144919 6.047815 3.894213 5.141773 2.268228 22 H 2.646790 3.845564 1.601075 3.286927 3.289645 23 H 1.705802 3.347863 3.153898 4.196685 3.283349 16 17 18 19 20 16 C 0.000000 17 C 1.337961 0.000000 18 C 1.490125 2.298955 0.000000 19 O 2.445314 3.459587 1.188403 0.000000 20 C 2.298531 1.486608 2.293782 3.419379 0.000000 21 O 3.460271 2.444674 3.417914 4.479292 1.188681 22 H 2.075667 1.074673 3.271564 4.398072 2.297896 23 H 1.073629 2.082098 2.292510 2.951207 3.270329 21 22 23 21 O 0.000000 22 H 2.962554 0.000000 23 H 4.399429 2.367809 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435172 -0.908424 1.403811 2 1 0 -1.213564 -1.527939 2.250803 3 6 0 -1.429585 0.522656 1.570009 4 1 0 -1.199435 0.927119 2.536385 5 6 0 -1.464799 -1.430348 0.169575 6 1 0 -1.302192 -2.482499 0.024970 7 6 0 -2.068365 -0.681581 -1.001157 8 6 0 -2.081265 0.875238 -0.815465 9 6 0 -1.465503 1.319286 0.493202 10 1 0 -1.288012 2.373300 0.599505 11 1 0 -1.536148 -1.015653 -1.879243 12 1 0 -3.100211 -1.002553 -1.092055 13 1 0 -1.546259 1.413073 -1.580230 14 1 0 -3.117601 1.194838 -0.827927 15 8 0 2.260535 0.083278 0.313163 16 6 0 0.528097 -0.686266 -0.989910 17 6 0 0.454060 0.649642 -0.992573 18 6 0 1.659332 -1.098870 -0.112108 19 8 0 2.041742 -2.171557 0.227608 20 6 0 1.530293 1.191260 -0.121726 21 8 0 1.794839 2.300899 0.212455 22 1 0 0.008279 1.133506 -1.842325 23 1 0 0.155659 -1.229708 -1.837637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1769263 0.8013106 0.6318695 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.4290531232 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 -0.003872 -0.018475 0.006690 Ang= -2.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.573633926 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0017 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 -0.010268187 -0.003375985 -0.000970449 2 1 -0.000838271 0.000423132 -0.000607323 3 6 -0.010572540 0.003569044 -0.000827281 4 1 -0.000997234 -0.000375852 -0.000674927 5 6 0.017722068 -0.004622833 0.004070399 6 1 0.000333942 -0.000009490 0.000120414 7 6 0.004937051 -0.001168764 0.004822888 8 6 0.005491504 0.000773525 0.003221371 9 6 0.018199971 0.004022832 0.003052695 10 1 -0.001173632 -0.000234388 -0.000451028 11 1 0.008658133 0.007287064 0.016536586 12 1 -0.000671491 -0.001938039 0.000459743 13 1 0.014197747 -0.004755443 0.020275708 14 1 0.000371174 0.002283642 -0.000552535 15 8 0.008189694 0.000891489 -0.001922342 16 6 -0.032762701 0.014585711 -0.000420268 17 6 -0.038622081 -0.019716619 -0.004269737 18 6 0.007966420 -0.002843399 -0.000817782 19 8 -0.003844841 -0.000397523 0.000842883 20 6 0.006371282 0.003194716 -0.000650059 21 8 -0.004127535 -0.000225353 0.001113585 22 1 0.003694415 0.012254734 -0.021784298 23 1 0.007745112 -0.009622205 -0.020568241 ------------------------------------------------------------------- Cartesian Forces: Max 0.038622081 RMS 0.009869659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034251160 RMS 0.006117059 Search for a saddle point. Step number 4 out of a maximum of 137 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 --- -0.30352 0.00016 0.00826 0.01293 0.01451 Eigenvalues --- 0.01850 0.02045 0.02128 0.02307 0.03036 Eigenvalues --- 0.03124 0.03279 0.03475 0.03654 0.03945 Eigenvalues --- 0.04941 0.05428 0.05843 0.06713 0.06980 Eigenvalues --- 0.07502 0.07893 0.08471 0.08690 0.09154 Eigenvalues --- 0.11630 0.11874 0.12837 0.14106 0.14341 Eigenvalues --- 0.14508 0.16099 0.18348 0.20425 0.20680 Eigenvalues --- 0.23096 0.23620 0.24190 0.27136 0.28145 Eigenvalues --- 0.28217 0.29476 0.30515 0.33064 0.35848 Eigenvalues --- 0.36129 0.36794 0.36844 0.37700 0.38642 Eigenvalues --- 0.39652 0.39806 0.39831 0.39920 0.40090 Eigenvalues --- 0.43063 0.45716 0.50838 0.51682 0.53543 Eigenvalues --- 0.77847 1.01818 1.03589 Eigenvectors required to have negative eigenvalues: A25 A26 D20 A11 A19 1 -0.34480 -0.30054 -0.23505 -0.23279 -0.21647 D22 R2 D38 R19 R3 1 0.20607 -0.20447 -0.19092 0.16327 0.15136 RFO step: Lambda0=1.605851193D-03 Lambda=-3.09122321D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.07779015 RMS(Int)= 0.00200862 Iteration 2 RMS(Cart)= 0.00471592 RMS(Int)= 0.00043560 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00043559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02677 -0.00006 0.00000 -0.00015 -0.00015 2.02662 R2 2.72255 0.00436 0.00000 -0.01615 -0.01617 2.70638 R3 2.53295 -0.00438 0.00000 0.00768 0.00763 2.54058 R4 2.02689 -0.00004 0.00000 -0.00008 -0.00008 2.02682 R5 2.53211 -0.00461 0.00000 0.00630 0.00633 2.53844 R6 2.03036 -0.00004 0.00000 -0.00013 -0.00013 2.03023 R7 2.86314 0.00060 0.00000 -0.00109 -0.00111 2.86203 R8 2.96292 0.00166 0.00000 -0.00101 -0.00100 2.96191 R9 2.04046 0.00605 0.00000 -0.00239 -0.00247 2.03799 R10 2.04928 0.00043 0.00000 -0.00058 -0.00058 2.04870 R11 2.85902 0.00126 0.00000 -0.00204 -0.00200 2.85702 R12 2.03562 0.00704 0.00000 -0.00222 -0.00216 2.03346 R13 2.04954 0.00055 0.00000 -0.00063 -0.00063 2.04891 R14 2.02981 -0.00003 0.00000 -0.00011 -0.00011 2.02970 R15 3.22350 0.03051 0.00000 0.18687 0.18700 3.41050 R16 3.02559 0.03425 0.00000 0.18516 0.18506 3.21065 R17 2.63193 0.00115 0.00000 -0.00043 -0.00039 2.63154 R18 2.63886 0.00053 0.00000 0.00256 0.00258 2.64144 R19 2.52838 -0.00602 0.00000 0.00659 0.00654 2.53492 R20 2.81593 -0.00013 0.00000 -0.00094 -0.00094 2.81499 R21 2.02887 0.00064 0.00000 -0.00144 -0.00127 2.02759 R22 2.80928 0.00003 0.00000 -0.00288 -0.00291 2.80638 R23 2.03084 0.00042 0.00000 0.00011 -0.00007 2.03077 R24 2.24576 -0.00010 0.00000 0.00072 0.00072 2.24648 R25 2.24628 -0.00029 0.00000 0.00081 0.00081 2.24709 A1 2.07357 -0.00027 0.00000 0.00270 0.00279 2.07636 A2 2.10230 -0.00003 0.00000 -0.00183 -0.00172 2.10058 A3 2.08644 0.00041 0.00000 0.00161 0.00130 2.08774 A4 2.07070 -0.00030 0.00000 0.00226 0.00230 2.07300 A5 2.09180 0.00052 0.00000 0.00196 0.00173 2.09353 A6 2.10088 -0.00008 0.00000 -0.00146 -0.00141 2.09948 A7 2.09659 0.00015 0.00000 -0.00249 -0.00247 2.09412 A8 2.12691 0.00148 0.00000 0.01160 0.01132 2.13822 A9 2.02667 -0.00043 0.00000 -0.00288 -0.00293 2.02374 A10 1.98501 -0.00007 0.00000 0.00163 0.00147 1.98648 A11 1.85368 0.00069 0.00000 -0.02855 -0.02815 1.82552 A12 1.87291 -0.00113 0.00000 0.01285 0.01270 1.88562 A13 1.99059 -0.00227 0.00000 0.01055 0.00980 2.00039 A14 1.87129 0.00147 0.00000 0.00242 0.00272 1.87400 A15 1.88521 0.00142 0.00000 0.00186 0.00210 1.88731 A16 1.97199 -0.00011 0.00000 -0.00132 -0.00162 1.97037 A17 1.99061 -0.00189 0.00000 0.01230 0.01148 2.00209 A18 1.87454 0.00107 0.00000 0.00344 0.00379 1.87833 A19 1.83944 -0.00002 0.00000 -0.03564 -0.03522 1.80421 A20 1.88846 -0.00060 0.00000 0.01685 0.01671 1.90517 A21 1.89577 0.00164 0.00000 0.00526 0.00547 1.90124 A22 2.13122 0.00129 0.00000 0.01370 0.01344 2.14466 A23 2.09374 0.00022 0.00000 -0.00172 -0.00188 2.09186 A24 2.02736 -0.00029 0.00000 -0.00343 -0.00364 2.02372 A25 2.10348 0.01048 0.00000 -0.07928 -0.07996 2.02351 A26 2.10745 0.00841 0.00000 -0.05015 -0.05198 2.05547 A27 1.93118 -0.00039 0.00000 0.00330 0.00316 1.93433 A28 1.89615 0.00097 0.00000 -0.00003 -0.00006 1.89609 A29 2.07673 0.00185 0.00000 0.03255 0.03212 2.10886 A30 2.19978 0.00126 0.00000 -0.01166 -0.01201 2.18777 A31 1.89921 0.00160 0.00000 0.00053 0.00051 1.89972 A32 2.06471 0.00210 0.00000 0.02277 0.02172 2.08644 A33 2.21362 0.00073 0.00000 -0.00014 -0.00019 2.21343 A34 1.84684 -0.00092 0.00000 -0.00030 -0.00042 1.84642 A35 2.14117 0.00041 0.00000 0.00122 0.00128 2.14245 A36 2.29509 0.00049 0.00000 -0.00097 -0.00092 2.29418 A37 1.84620 -0.00120 0.00000 -0.00042 -0.00057 1.84563 A38 2.13737 0.00067 0.00000 -0.00110 -0.00102 2.13635 A39 2.29951 0.00051 0.00000 0.00144 0.00151 2.30103 A40 1.93043 0.02293 0.00000 0.05693 0.05529 1.98572 A41 1.87527 0.01860 0.00000 0.04939 0.04835 1.92362 D1 0.00457 0.00007 0.00000 0.00384 0.00383 0.00840 D2 2.93449 0.00077 0.00000 0.01815 0.01804 2.95253 D3 -2.91999 -0.00042 0.00000 -0.00860 -0.00852 -2.92851 D4 0.00993 0.00027 0.00000 0.00571 0.00570 0.01562 D5 0.03977 -0.00115 0.00000 -0.00402 -0.00408 0.03568 D6 2.89749 0.00382 0.00000 0.02171 0.02167 2.91917 D7 2.96069 -0.00067 0.00000 0.00921 0.00901 2.96970 D8 -0.46477 0.00429 0.00000 0.03494 0.03477 -0.43000 D9 0.46247 -0.00458 0.00000 -0.03914 -0.03900 0.42347 D10 -2.95370 0.00074 0.00000 -0.00250 -0.00233 -2.95604 D11 -2.89450 -0.00389 0.00000 -0.02412 -0.02411 -2.91861 D12 -0.02749 0.00142 0.00000 0.01252 0.01256 -0.01493 D13 0.42614 -0.00453 0.00000 -0.03892 -0.03874 0.38739 D14 2.62978 -0.00698 0.00000 -0.04587 -0.04624 2.58354 D15 -1.64041 -0.00555 0.00000 -0.05148 -0.05163 -1.69204 D16 -2.98863 0.00033 0.00000 -0.01421 -0.01400 -3.00263 D17 -0.78498 -0.00213 0.00000 -0.02116 -0.02150 -0.80649 D18 1.22801 -0.00070 0.00000 -0.02677 -0.02689 1.20112 D19 0.01563 0.00041 0.00000 0.00600 0.00601 0.02164 D20 2.11590 -0.00112 0.00000 -0.03311 -0.03334 2.08256 D21 -2.06557 0.00051 0.00000 -0.01636 -0.01633 -2.08191 D22 -2.11391 0.00134 0.00000 0.03496 0.03516 -2.07875 D23 -0.01365 -0.00019 0.00000 -0.00415 -0.00418 -0.01783 D24 2.08807 0.00144 0.00000 0.01260 0.01282 2.10089 D25 2.08311 -0.00006 0.00000 0.02455 0.02457 2.10768 D26 -2.09981 -0.00159 0.00000 -0.01457 -0.01478 -2.11459 D27 0.00191 0.00004 0.00000 0.00218 0.00222 0.00413 D28 -0.72765 -0.00362 0.00000 0.04291 0.04254 -0.68511 D29 1.47261 -0.00474 0.00000 0.03043 0.02968 1.50229 D30 -2.73229 -0.00332 0.00000 0.04131 0.04076 -2.69153 D31 -0.44762 0.00404 0.00000 0.03119 0.03103 -0.41659 D32 2.95877 -0.00115 0.00000 -0.00427 -0.00444 2.95433 D33 -2.63224 0.00651 0.00000 0.04196 0.04218 -2.59006 D34 0.77415 0.00132 0.00000 0.00650 0.00671 0.78086 D35 1.62553 0.00491 0.00000 0.04587 0.04603 1.67156 D36 -1.25127 -0.00028 0.00000 0.01041 0.01056 -1.24071 D37 -1.02239 0.00135 0.00000 -0.07309 -0.07206 -1.09444 D38 1.15059 -0.00001 0.00000 -0.09293 -0.09236 1.05823 D39 -3.11218 0.00005 0.00000 -0.08909 -0.08841 3.08260 D40 -0.32049 -0.00889 0.00000 -0.05525 -0.05437 -0.37486 D41 -0.33366 0.00264 0.00000 0.07126 0.07165 -0.26202 D42 0.09524 -0.00064 0.00000 -0.02663 -0.02665 0.06859 D43 -3.03403 0.00055 0.00000 -0.02261 -0.02270 -3.05673 D44 -0.09418 0.00063 0.00000 0.02975 0.02981 -0.06438 D45 3.03403 -0.00072 0.00000 0.02508 0.02511 3.05914 D46 0.00188 -0.00005 0.00000 0.00544 0.00549 0.00737 D47 2.69878 0.00877 0.00000 0.04993 0.05095 2.74973 D48 -2.68124 -0.00819 0.00000 -0.03014 -0.03116 -2.71239 D49 0.01566 0.00062 0.00000 0.01435 0.01431 0.02997 D50 -0.05847 0.00039 0.00000 0.01255 0.01252 -0.04595 D51 3.06929 -0.00096 0.00000 0.00805 0.00810 3.07739 D52 2.58389 0.00944 0.00000 0.06632 0.06610 2.64999 D53 -0.57154 0.00810 0.00000 0.06182 0.06169 -0.50986 D54 -1.17009 0.01159 0.00000 0.03841 0.03992 -1.13016 D55 2.51673 0.00195 0.00000 -0.01045 -0.00960 2.50713 D56 0.05522 -0.00029 0.00000 -0.02149 -0.02151 0.03371 D57 -3.07124 0.00123 0.00000 -0.01618 -0.01616 -3.08741 D58 -2.59343 -0.01055 0.00000 -0.07829 -0.07832 -2.67175 D59 0.56329 -0.00902 0.00000 -0.07298 -0.07297 0.49032 D60 1.64476 -0.01697 0.00000 -0.08394 -0.08545 1.55932 D61 -2.03054 -0.00604 0.00000 -0.02860 -0.02922 -2.05976 Item Value Threshold Converged? Maximum Force 0.034251 0.000450 NO RMS Force 0.006117 0.000300 NO Maximum Displacement 0.371199 0.001800 NO RMS Displacement 0.080760 0.001200 NO Predicted change in Energy=-1.607805D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.028410 -0.739000 -0.678378 2 1 0 2.382944 -1.258454 -1.547059 3 6 0 2.026129 0.693151 -0.679421 4 1 0 2.372377 1.209344 -1.553497 5 6 0 1.378045 -1.403773 0.292476 6 1 0 1.239985 -2.466457 0.215859 7 6 0 1.104918 -0.796298 1.652678 8 6 0 1.128464 0.770873 1.662234 9 6 0 1.391515 1.363484 0.296452 10 1 0 1.242286 2.423397 0.207325 11 1 0 0.168939 -1.233359 1.962510 12 1 0 1.877531 -1.135797 2.333222 13 1 0 0.203380 1.232861 1.960037 14 1 0 1.912696 1.083197 2.342678 15 8 0 -1.337394 0.142956 -2.205410 16 6 0 -0.871817 -0.768598 -0.146390 17 6 0 -0.934821 0.561068 0.019242 18 6 0 -1.089248 -1.079743 -1.586842 19 8 0 -1.059973 -2.107866 -2.182927 20 6 0 -1.206306 1.195942 -1.295544 21 8 0 -1.292843 2.335735 -1.623215 22 1 0 -1.164382 0.964015 0.988664 23 1 0 -1.074512 -1.434621 0.670042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072443 0.000000 3 C 1.432153 2.165381 0.000000 4 H 2.163375 2.467829 1.072545 0.000000 5 C 1.344417 2.101150 2.400351 3.350327 0.000000 6 H 2.098900 2.423532 3.376784 4.233727 1.074350 7 C 2.507976 3.476386 2.916466 3.988560 1.514520 8 C 2.927128 3.998931 2.509021 3.475701 2.582171 9 C 2.403407 3.355000 1.343283 2.099562 2.767293 10 H 3.376864 4.234972 2.096301 2.418992 3.830523 11 H 3.267463 4.149642 3.760372 4.815002 2.068814 12 H 3.041372 3.914980 3.527484 4.566305 2.118004 13 H 3.765661 4.822538 3.252759 4.129167 3.333532 14 H 3.529953 4.564484 3.049275 3.925225 3.267138 15 O 3.799778 4.029677 3.734253 3.914662 4.000677 16 C 2.948763 3.577052 3.289213 4.051790 2.378640 17 C 3.310225 4.095305 3.045127 3.719049 3.047064 18 C 3.265150 3.477015 3.697586 4.150166 3.118392 19 O 3.698050 3.602708 4.430604 4.814675 3.545039 20 C 3.819461 4.355460 3.328820 3.587993 3.994896 21 O 4.623574 5.141537 3.821571 3.835030 4.978698 22 H 3.984119 4.894158 3.610434 4.362503 3.543307 23 H 3.454020 4.111031 3.995302 4.880135 2.481641 6 7 8 9 10 6 H 0.000000 7 C 2.207288 0.000000 8 C 3.547497 1.567377 0.000000 9 C 3.833785 2.566349 1.511867 0.000000 10 H 4.889861 3.531905 2.204666 1.074071 0.000000 11 H 2.391330 1.078460 2.242276 3.318741 4.195785 12 H 2.580765 1.084126 2.155624 3.260529 4.194143 13 H 4.219201 2.241591 1.076058 2.048474 2.359810 14 H 4.192366 2.158959 1.084237 2.130077 2.608701 15 O 4.394823 4.661753 4.629623 3.898199 4.204337 16 C 2.733799 2.672994 3.105191 3.140789 3.844915 17 C 3.732874 2.944672 2.645862 2.476400 2.871138 18 C 3.255462 3.922907 4.347358 3.958579 4.574612 19 O 3.342540 4.595523 5.278414 4.920100 5.616586 20 C 4.656377 4.242970 3.792135 3.051426 3.124238 21 O 5.732230 5.127414 4.371007 3.440374 3.128169 22 H 4.259853 2.947769 2.397528 2.677936 2.921016 23 H 2.574464 2.474460 3.271354 3.748367 4.523932 11 12 13 14 15 11 H 0.000000 12 H 1.751066 0.000000 13 H 2.466462 2.924481 0.000000 14 H 2.924320 2.219292 1.758003 0.000000 15 O 4.640565 5.707025 4.573055 5.668531 0.000000 16 C 2.397214 3.720514 3.098212 4.168706 2.299404 17 C 2.866103 4.017857 2.348083 3.712051 2.299122 18 C 3.768891 4.916485 4.427119 5.397324 1.392550 19 O 4.411308 5.474436 5.469979 6.284961 2.267965 20 C 4.290422 5.302358 3.547871 4.793490 1.397791 21 O 5.266182 6.144608 4.036672 5.250966 2.269189 22 H 2.748558 3.933227 1.699005 3.363921 3.302452 23 H 1.804758 3.401474 3.226850 4.249768 3.290301 16 17 18 19 20 16 C 0.000000 17 C 1.341423 0.000000 18 C 1.489628 2.301221 0.000000 19 O 2.444693 3.462430 1.188785 0.000000 20 C 2.300403 1.485070 2.297237 3.424033 0.000000 21 O 3.463403 2.444441 3.421734 4.484762 1.189111 22 H 2.091862 1.074636 3.288743 4.416598 2.296335 23 H 1.072955 2.103766 2.284662 2.931365 3.286451 21 22 23 21 O 0.000000 22 H 2.952971 0.000000 23 H 4.418403 2.421374 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248136 -0.903183 1.399245 2 1 0 -0.908930 -1.534605 2.196980 3 6 0 -1.212650 0.517546 1.576249 4 1 0 -0.839791 0.913491 2.500671 5 6 0 -1.473874 -1.415023 0.176740 6 1 0 -1.346096 -2.467562 0.003357 7 6 0 -2.211926 -0.650356 -0.902304 8 6 0 -2.199216 0.903615 -0.698136 9 6 0 -1.422297 1.329541 0.526906 10 1 0 -1.228701 2.382065 0.618236 11 1 0 -1.767016 -0.985725 -1.825699 12 1 0 -3.247856 -0.969819 -0.891306 13 1 0 -1.732939 1.458065 -1.493794 14 1 0 -3.228330 1.229927 -0.598062 15 8 0 2.249095 0.047317 0.257213 16 6 0 0.459403 -0.673262 -0.993797 17 6 0 0.419896 0.667573 -0.989894 18 6 0 1.611876 -1.118003 -0.161328 19 8 0 1.982506 -2.202568 0.154204 20 6 0 1.545423 1.178267 -0.166601 21 8 0 1.862162 2.280574 0.147378 22 1 0 -0.081792 1.185240 -1.786872 23 1 0 0.020349 -1.233961 -1.796344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1938677 0.8129680 0.6330472 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.8119982423 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.08D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999644 -0.003752 -0.025439 0.007050 Ang= -3.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.589638670 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0018 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 -0.006464106 -0.004541619 0.002170445 2 1 -0.000885892 0.000153730 -0.000474117 3 6 -0.006536942 0.005001655 0.002129718 4 1 -0.001051317 -0.000152886 -0.000558021 5 6 0.018415712 -0.001430858 -0.001929063 6 1 0.000619535 -0.000088372 0.000005348 7 6 0.001452156 -0.000908389 -0.000671682 8 6 0.001204134 -0.000359160 -0.003572430 9 6 0.017518471 0.002067045 -0.002946715 10 1 -0.000276405 0.000037043 -0.000338542 11 1 0.003072340 0.007785165 0.016891778 12 1 -0.000833844 -0.002640221 -0.000245528 13 1 0.006856717 -0.006847742 0.021244200 14 1 -0.000198566 0.003069719 -0.001331376 15 8 0.006768204 0.000940419 -0.001519763 16 6 -0.027232492 0.010910993 0.003220404 17 6 -0.028398951 -0.017482942 0.001507985 18 6 0.007069013 -0.001024106 0.000850184 19 8 -0.003469550 -0.000414373 0.000361147 20 6 0.006685879 0.001630236 0.000457697 21 8 -0.003812693 -0.000433900 0.000839140 22 1 0.003615341 0.010692363 -0.019194284 23 1 0.005883257 -0.005963800 -0.016896523 ------------------------------------------------------------------- Cartesian Forces: Max 0.028398951 RMS 0.008303607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022941001 RMS 0.004736232 Search for a saddle point. Step number 5 out of a maximum of 137 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 --- -0.29823 -0.00006 0.00786 0.01289 0.01457 Eigenvalues --- 0.01858 0.02035 0.02125 0.02258 0.02927 Eigenvalues --- 0.03082 0.03230 0.03390 0.03641 0.03942 Eigenvalues --- 0.04983 0.05514 0.05831 0.06770 0.07054 Eigenvalues --- 0.07414 0.07875 0.08580 0.08680 0.09132 Eigenvalues --- 0.11598 0.11838 0.12744 0.14094 0.14298 Eigenvalues --- 0.14495 0.16084 0.18276 0.20371 0.20630 Eigenvalues --- 0.23051 0.23566 0.24080 0.27114 0.28079 Eigenvalues --- 0.28179 0.29441 0.30442 0.33004 0.35834 Eigenvalues --- 0.36118 0.36785 0.36829 0.37682 0.38625 Eigenvalues --- 0.39631 0.39804 0.39831 0.39918 0.40082 Eigenvalues --- 0.42973 0.45645 0.50742 0.51624 0.53501 Eigenvalues --- 0.76777 1.01815 1.03572 Eigenvectors required to have negative eigenvalues: A25 A26 A11 D20 A19 1 -0.30491 -0.27273 -0.22549 -0.22316 -0.20313 R2 D22 D41 R15 D52 1 -0.19599 0.19418 -0.17881 -0.16686 -0.16507 RFO step: Lambda0=5.162072425D-03 Lambda=-1.26799603D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.09563666 RMS(Int)= 0.00307726 Iteration 2 RMS(Cart)= 0.00630070 RMS(Int)= 0.00075810 Iteration 3 RMS(Cart)= 0.00003185 RMS(Int)= 0.00075802 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00075802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02662 0.00002 0.00000 -0.00019 -0.00019 2.02644 R2 2.70638 0.00382 0.00000 -0.04129 -0.04134 2.66504 R3 2.54058 -0.00494 0.00000 0.02500 0.02495 2.56552 R4 2.02682 0.00004 0.00000 -0.00009 -0.00009 2.02673 R5 2.53844 -0.00536 0.00000 0.02232 0.02232 2.56076 R6 2.03023 0.00001 0.00000 -0.00019 -0.00019 2.03004 R7 2.86203 0.00343 0.00000 -0.00021 -0.00021 2.86182 R8 2.96191 0.00028 0.00000 -0.00406 -0.00443 2.95749 R9 2.03799 0.00911 0.00000 -0.00244 -0.00221 2.03579 R10 2.04870 0.00008 0.00000 -0.00083 -0.00083 2.04787 R11 2.85702 0.00417 0.00000 -0.00181 -0.00176 2.85525 R12 2.03346 0.00834 0.00000 -0.00598 -0.00658 2.02687 R13 2.04891 -0.00009 0.00000 -0.00116 -0.00116 2.04775 R14 2.02970 0.00010 0.00000 -0.00001 -0.00001 2.02968 R15 3.41050 0.02131 0.00000 0.17407 0.17491 3.58541 R16 3.21065 0.02294 0.00000 0.17020 0.16935 3.38001 R17 2.63154 0.00024 0.00000 -0.00090 -0.00077 2.63076 R18 2.64144 -0.00040 0.00000 0.00403 0.00403 2.64548 R19 2.53492 -0.00640 0.00000 0.02717 0.02750 2.56242 R20 2.81499 -0.00097 0.00000 -0.00384 -0.00376 2.81123 R21 2.02759 -0.00354 0.00000 0.00167 0.00222 2.02981 R22 2.80638 -0.00114 0.00000 -0.00735 -0.00749 2.79889 R23 2.03077 -0.00411 0.00000 0.00183 0.00166 2.03243 R24 2.24648 0.00009 0.00000 0.00244 0.00244 2.24891 R25 2.24709 -0.00037 0.00000 0.00231 0.00231 2.24941 A1 2.07636 -0.00026 0.00000 0.00949 0.00955 2.08591 A2 2.10058 -0.00029 0.00000 -0.00556 -0.00545 2.09513 A3 2.08774 0.00052 0.00000 -0.00369 -0.00391 2.08383 A4 2.07300 -0.00011 0.00000 0.00884 0.00884 2.08184 A5 2.09353 0.00028 0.00000 -0.00535 -0.00549 2.08804 A6 2.09948 -0.00016 0.00000 -0.00294 -0.00285 2.09662 A7 2.09412 -0.00033 0.00000 -0.00699 -0.00704 2.08708 A8 2.13822 0.00131 0.00000 0.00458 0.00458 2.14281 A9 2.02374 -0.00037 0.00000 -0.00344 -0.00369 2.02006 A10 1.98648 -0.00114 0.00000 -0.00537 -0.00528 1.98120 A11 1.82552 0.00777 0.00000 -0.01942 -0.01909 1.80644 A12 1.88562 -0.00367 0.00000 0.01430 0.01399 1.89961 A13 2.00039 -0.00554 0.00000 0.00005 -0.00140 1.99898 A14 1.87400 0.00299 0.00000 0.00765 0.00812 1.88212 A15 1.88731 -0.00053 0.00000 0.00399 0.00460 1.89191 A16 1.97037 0.00006 0.00000 -0.00722 -0.00760 1.96277 A17 2.00209 -0.00454 0.00000 0.00272 0.00040 2.00249 A18 1.87833 0.00273 0.00000 0.00988 0.01089 1.88922 A19 1.80421 0.00601 0.00000 -0.03337 -0.03249 1.77172 A20 1.90517 -0.00378 0.00000 0.02061 0.02018 1.92535 A21 1.90124 -0.00069 0.00000 0.00812 0.00874 1.90998 A22 2.14466 0.00064 0.00000 0.00667 0.00678 2.15144 A23 2.09186 -0.00020 0.00000 -0.00475 -0.00476 2.08710 A24 2.02372 0.00011 0.00000 -0.00444 -0.00460 2.01912 A25 2.02351 0.01380 0.00000 -0.11035 -0.11101 1.91251 A26 2.05547 0.01058 0.00000 -0.07687 -0.08109 1.97438 A27 1.93433 -0.00110 0.00000 0.00418 0.00378 1.93812 A28 1.89609 0.00056 0.00000 -0.00393 -0.00440 1.89169 A29 2.10886 0.00145 0.00000 0.02030 0.02059 2.12944 A30 2.18777 0.00093 0.00000 -0.02178 -0.02144 2.16633 A31 1.89972 0.00142 0.00000 -0.00163 -0.00148 1.89824 A32 2.08644 0.00163 0.00000 0.01132 0.01128 2.09772 A33 2.21343 -0.00023 0.00000 -0.01253 -0.01246 2.20097 A34 1.84642 -0.00029 0.00000 0.00310 0.00292 1.84934 A35 2.14245 -0.00014 0.00000 -0.00108 -0.00101 2.14144 A36 2.29418 0.00041 0.00000 -0.00213 -0.00205 2.29213 A37 1.84563 -0.00055 0.00000 0.00199 0.00148 1.84711 A38 2.13635 0.00025 0.00000 -0.00400 -0.00375 2.13260 A39 2.30103 0.00029 0.00000 0.00191 0.00216 2.30318 A40 1.98572 0.01340 0.00000 0.04214 0.03954 2.02525 A41 1.92362 0.00776 0.00000 0.04076 0.03993 1.96355 D1 0.00840 -0.00004 0.00000 0.00479 0.00480 0.01320 D2 2.95253 0.00001 0.00000 0.00759 0.00732 2.95985 D3 -2.92851 0.00019 0.00000 0.00408 0.00441 -2.92409 D4 0.01562 0.00023 0.00000 0.00688 0.00694 0.02256 D5 0.03568 -0.00055 0.00000 0.00832 0.00817 0.04386 D6 2.91917 0.00225 0.00000 -0.01961 -0.01969 2.89947 D7 2.96970 -0.00077 0.00000 0.01083 0.01034 2.98005 D8 -0.43000 0.00203 0.00000 -0.01710 -0.01752 -0.44752 D9 0.42347 -0.00243 0.00000 0.01429 0.01478 0.43824 D10 -2.95604 0.00039 0.00000 0.00081 0.00126 -2.95478 D11 -2.91861 -0.00238 0.00000 0.01847 0.01866 -2.89996 D12 -0.01493 0.00044 0.00000 0.00499 0.00514 -0.00979 D13 0.38739 -0.00261 0.00000 0.00665 0.00693 0.39432 D14 2.58354 -0.00467 0.00000 -0.01095 -0.01172 2.57182 D15 -1.69204 -0.00314 0.00000 -0.00947 -0.00969 -1.70173 D16 -3.00263 0.00007 0.00000 -0.02079 -0.02048 -3.02311 D17 -0.80649 -0.00198 0.00000 -0.03839 -0.03912 -0.84561 D18 1.20112 -0.00046 0.00000 -0.03690 -0.03709 1.16403 D19 0.02164 0.00053 0.00000 0.01082 0.01087 0.03251 D20 2.08256 0.00521 0.00000 -0.03658 -0.03675 2.04581 D21 -2.08191 0.00337 0.00000 -0.01716 -0.01712 -2.09902 D22 -2.07875 -0.00472 0.00000 0.04120 0.04155 -2.03720 D23 -0.01783 -0.00004 0.00000 -0.00619 -0.00607 -0.02390 D24 2.10089 -0.00188 0.00000 0.01323 0.01356 2.11446 D25 2.10768 -0.00271 0.00000 0.03068 0.03078 2.13845 D26 -2.11459 0.00197 0.00000 -0.01672 -0.01684 -2.13144 D27 0.00413 0.00013 0.00000 0.00270 0.00279 0.00692 D28 -0.68511 -0.00390 0.00000 0.05438 0.05364 -0.63147 D29 1.50229 -0.00313 0.00000 0.03307 0.03217 1.53446 D30 -2.69153 -0.00324 0.00000 0.04569 0.04493 -2.64660 D31 -0.41659 0.00194 0.00000 -0.02255 -0.02314 -0.43972 D32 2.95433 -0.00073 0.00000 -0.00944 -0.01001 2.94432 D33 -2.59006 0.00343 0.00000 0.00085 0.00167 -2.58839 D34 0.78086 0.00075 0.00000 0.01395 0.01480 0.79566 D35 1.67156 0.00283 0.00000 -0.00063 -0.00034 1.67122 D36 -1.24071 0.00016 0.00000 0.01248 0.01279 -1.22792 D37 -1.09444 0.00134 0.00000 -0.12886 -0.12684 -1.22129 D38 1.05823 0.00300 0.00000 -0.15987 -0.15828 0.89996 D39 3.08260 0.00138 0.00000 -0.14943 -0.14780 2.93479 D40 -0.37486 -0.00784 0.00000 -0.01536 -0.01417 -0.38903 D41 -0.26202 0.00744 0.00000 0.13112 0.13029 -0.13172 D42 0.06859 -0.00064 0.00000 -0.04713 -0.04707 0.02153 D43 -3.05673 0.00019 0.00000 -0.04105 -0.04073 -3.09746 D44 -0.06438 0.00060 0.00000 0.05037 0.05022 -0.01416 D45 3.05914 -0.00002 0.00000 0.04508 0.04503 3.10418 D46 0.00737 -0.00007 0.00000 0.00550 0.00531 0.01268 D47 2.74973 0.00621 0.00000 -0.00439 -0.00416 2.74557 D48 -2.71239 -0.00671 0.00000 0.02381 0.02320 -2.68919 D49 0.02997 -0.00044 0.00000 0.01392 0.01374 0.04371 D50 -0.04595 0.00039 0.00000 0.02487 0.02490 -0.02104 D51 3.07739 -0.00055 0.00000 0.01807 0.01782 3.09521 D52 2.64999 0.00756 0.00000 0.01854 0.01936 2.66935 D53 -0.50986 0.00662 0.00000 0.01174 0.01228 -0.49758 D54 -1.13016 0.00726 0.00000 0.00565 0.00642 -1.12375 D55 2.50713 -0.00050 0.00000 0.02008 0.02047 2.52761 D56 0.03371 -0.00027 0.00000 -0.03383 -0.03348 0.00023 D57 -3.08741 0.00044 0.00000 -0.02774 -0.02749 -3.11490 D58 -2.67175 -0.00771 0.00000 -0.03027 -0.03046 -2.70221 D59 0.49032 -0.00700 0.00000 -0.02418 -0.02447 0.46585 D60 1.55932 -0.01060 0.00000 -0.10251 -0.10519 1.45413 D61 -2.05976 -0.00256 0.00000 -0.11007 -0.11220 -2.17195 Item Value Threshold Converged? Maximum Force 0.022941 0.000450 NO RMS Force 0.004736 0.000300 NO Maximum Displacement 0.450150 0.001800 NO RMS Displacement 0.100073 0.001200 NO Predicted change in Energy=-4.965101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877267 -0.729118 -0.698437 2 1 0 2.169963 -1.252279 -1.587568 3 6 0 1.863110 0.681085 -0.694950 4 1 0 2.134168 1.210589 -1.587367 5 6 0 1.298955 -1.403848 0.327925 6 1 0 1.174361 -2.468630 0.259193 7 6 0 1.139918 -0.811053 1.712385 8 6 0 1.164052 0.753716 1.728181 9 6 0 1.297100 1.342943 0.343252 10 1 0 1.130451 2.401444 0.269677 11 1 0 0.222049 -1.247886 2.069107 12 1 0 1.951739 -1.161907 2.338663 13 1 0 0.257132 1.213108 2.070043 14 1 0 1.988616 1.073987 2.354090 15 8 0 -1.198501 0.138062 -2.260581 16 6 0 -0.782410 -0.747387 -0.179030 17 6 0 -0.855416 0.598904 -0.034664 18 6 0 -0.983148 -1.076809 -1.615782 19 8 0 -0.957668 -2.116237 -2.194761 20 6 0 -1.123081 1.206167 -1.358774 21 8 0 -1.239676 2.338725 -1.706074 22 1 0 -1.100680 1.027913 0.920600 23 1 0 -1.001978 -1.419433 0.629611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072344 0.000000 3 C 1.410278 2.151470 0.000000 4 H 2.149106 2.463128 1.072500 0.000000 5 C 1.357617 2.109678 2.389872 3.346820 0.000000 6 H 2.106427 2.425131 3.362361 4.227017 1.074248 7 C 2.522392 3.485020 2.923139 3.995489 1.514408 8 C 2.931884 4.003756 2.522998 3.484640 2.575655 9 C 2.390637 3.350392 1.355096 2.108432 2.746834 10 H 3.360863 4.228432 2.104027 2.423674 3.809467 11 H 3.266216 4.143147 3.748870 4.803135 2.053233 12 H 3.068685 3.933330 3.550674 4.590831 2.127847 13 H 3.749875 4.807824 3.241512 4.110951 3.311922 14 H 3.547042 4.580509 3.076811 3.946508 3.274239 15 O 3.557056 3.705744 3.481313 3.565139 3.913456 16 C 2.709982 3.309894 3.050489 3.784642 2.240541 17 C 3.109951 3.871861 2.798770 3.423837 2.963747 18 C 3.023968 3.158115 3.469771 3.866608 3.015450 19 O 3.492841 3.301087 4.246320 4.582156 3.458871 20 C 3.630904 4.115876 3.103822 3.265264 3.939973 21 O 4.488020 4.953280 3.660249 3.559439 4.958694 22 H 3.817932 4.710338 3.393279 4.097256 3.467415 23 H 3.245042 3.873633 3.791486 4.654828 2.320678 6 7 8 9 10 6 H 0.000000 7 C 2.204658 0.000000 8 C 3.541404 1.565034 0.000000 9 C 3.814475 2.557133 1.510934 0.000000 10 H 4.870284 3.521595 2.200767 1.074063 0.000000 11 H 2.381786 1.077292 2.238305 3.293434 4.169024 12 H 2.576051 1.083686 2.159340 3.268714 4.201511 13 H 4.204246 2.237065 1.072574 2.019950 2.327262 14 H 4.195443 2.164589 1.083624 2.143362 2.615983 15 O 4.332965 4.706749 4.676635 3.802593 4.116932 16 C 2.642664 2.697564 3.111186 2.994432 3.711538 17 C 3.690002 3.003584 2.685114 2.308623 2.699156 18 C 3.179236 3.956606 4.375314 3.859085 4.485588 19 O 3.269804 4.622680 5.303565 4.846794 5.553660 20 C 4.626034 4.315363 3.868459 2.961904 3.026375 21 O 5.727173 5.222014 4.481548 3.409773 3.086265 22 H 4.223634 3.004829 2.419996 2.486348 2.699673 23 H 2.444274 2.475933 3.259005 3.605341 4.390434 11 12 13 14 15 11 H 0.000000 12 H 1.752678 0.000000 13 H 2.461245 2.929940 0.000000 14 H 2.931393 2.236251 1.760135 0.000000 15 O 4.762879 5.724245 4.693495 5.685847 0.000000 16 C 2.512680 3.739810 3.159512 4.172851 2.300002 17 C 2.999570 4.075936 2.458618 3.744378 2.298867 18 C 3.880744 4.925285 4.513016 5.405292 1.392141 19 O 4.508474 5.470587 5.545163 6.288892 2.268082 20 C 4.425169 5.360348 3.696190 4.846182 1.399926 21 O 5.408549 6.228920 4.215033 5.339135 2.269822 22 H 2.871923 4.015405 1.788622 3.405989 3.304742 23 H 1.897319 3.422224 3.254301 4.258476 3.289016 16 17 18 19 20 16 C 0.000000 17 C 1.355976 0.000000 18 C 1.487639 2.307436 0.000000 19 O 2.442875 3.471090 1.190074 0.000000 20 C 2.307428 1.481107 2.301654 3.429957 0.000000 21 O 3.473476 2.442998 3.426343 4.490549 1.190336 22 H 2.112385 1.075515 3.298015 4.428499 2.286443 23 H 1.074131 2.129889 2.271461 2.909395 3.295772 21 22 23 21 O 0.000000 22 H 2.938871 0.000000 23 H 4.431216 2.466560 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021237 -0.867322 1.378037 2 1 0 -0.569092 -1.501914 2.114773 3 6 0 -0.954160 0.532947 1.531774 4 1 0 -0.440227 0.943629 2.378809 5 6 0 -1.439391 -1.388662 0.196311 6 1 0 -1.351234 -2.444984 0.021896 7 6 0 -2.348522 -0.638644 -0.754680 8 6 0 -2.309312 0.913988 -0.562000 9 6 0 -1.332101 1.338152 0.509478 10 1 0 -1.121699 2.390306 0.557570 11 1 0 -2.029934 -0.976964 -1.726585 12 1 0 -3.368877 -0.967219 -0.595649 13 1 0 -1.948424 1.462490 -1.410128 14 1 0 -3.309063 1.250404 -0.313883 15 8 0 2.216255 0.008254 0.192854 16 6 0 0.341387 -0.666572 -0.955835 17 6 0 0.338762 0.689362 -0.945523 18 6 0 1.538220 -1.139174 -0.209306 19 8 0 1.911585 -2.235582 0.064127 20 6 0 1.535247 1.162477 -0.211858 21 8 0 1.921314 2.254955 0.060802 22 1 0 -0.198329 1.234937 -1.700913 23 1 0 -0.149700 -1.231010 -1.726548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2323500 0.8440169 0.6412275 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.0795660240 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999516 0.000793 -0.030276 0.007107 Ang= 3.57 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.591841544 A.U. after 14 cycles NFock= 14 Conv=0.10D-07 -V/T= 2.0018 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 0.003889523 -0.000913088 0.002345175 2 1 -0.000943190 0.000044618 -0.000331045 3 6 0.004750792 0.002322114 0.002395796 4 1 -0.000998965 -0.000033428 -0.000388491 5 6 0.012207341 0.002419070 -0.008193684 6 1 0.000425084 -0.000066252 -0.000363948 7 6 -0.000745954 -0.000086448 -0.003709873 8 6 -0.001164396 -0.002248853 -0.008593625 9 6 0.010492430 0.000745217 -0.009554013 10 1 0.000768046 0.000299595 -0.000483444 11 1 0.000251658 0.007091672 0.017235596 12 1 -0.000712412 -0.002964798 -0.000974520 13 1 0.001256885 -0.007025215 0.023655923 14 1 -0.000402112 0.003394220 -0.002175073 15 8 0.005817256 0.001103470 -0.000694214 16 6 -0.020467643 0.001415746 0.008685082 17 6 -0.017200713 -0.010245262 0.009042155 18 6 0.004938727 -0.000334595 0.002902741 19 8 -0.002661050 -0.000371980 -0.000289967 20 6 0.004654665 -0.000094604 0.001721446 21 8 -0.002720199 -0.000475528 0.000570111 22 1 -0.000399030 0.008318143 -0.017851948 23 1 -0.001036744 -0.002293815 -0.014950181 ------------------------------------------------------------------- Cartesian Forces: Max 0.023655923 RMS 0.006880855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027539794 RMS 0.006091999 Search for a saddle point. Step number 6 out of a maximum of 137 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 --- -0.26563 -0.01149 0.00267 0.01199 0.01323 Eigenvalues --- 0.01874 0.01988 0.02111 0.02186 0.02751 Eigenvalues --- 0.03097 0.03197 0.03380 0.03641 0.03943 Eigenvalues --- 0.05150 0.05817 0.05826 0.06924 0.07288 Eigenvalues --- 0.07579 0.07878 0.08594 0.09103 0.10034 Eigenvalues --- 0.11747 0.12596 0.12944 0.14162 0.14382 Eigenvalues --- 0.14511 0.16077 0.18191 0.20391 0.20601 Eigenvalues --- 0.23037 0.23566 0.24025 0.27077 0.28036 Eigenvalues --- 0.28178 0.29411 0.30374 0.32951 0.35851 Eigenvalues --- 0.36104 0.36779 0.36824 0.37670 0.38668 Eigenvalues --- 0.39656 0.39804 0.39831 0.39920 0.40087 Eigenvalues --- 0.43039 0.45985 0.50753 0.51562 0.53475 Eigenvalues --- 0.76018 1.01812 1.03559 Eigenvectors required to have negative eigenvalues: D41 R15 R16 A25 A11 1 0.28917 0.27864 0.25043 0.23034 0.21954 A26 D20 A19 D52 R2 1 0.21525 0.20344 0.18391 0.17998 0.17434 RFO step: Lambda0=1.106788495D-02 Lambda=-1.22434697D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07960315 RMS(Int)= 0.00601480 Iteration 2 RMS(Cart)= 0.01287999 RMS(Int)= 0.00230231 Iteration 3 RMS(Cart)= 0.00011240 RMS(Int)= 0.00230142 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00230142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02644 0.00000 0.00000 -0.00083 -0.00083 2.02561 R2 2.66504 -0.00102 0.00000 -0.08394 -0.08340 2.58164 R3 2.56552 -0.00046 0.00000 0.07287 0.07340 2.63893 R4 2.02673 0.00005 0.00000 -0.00072 -0.00072 2.02601 R5 2.56076 -0.00234 0.00000 0.06419 0.06415 2.62491 R6 2.03004 0.00004 0.00000 0.00003 0.00003 2.03006 R7 2.86182 0.00833 0.00000 0.00616 0.00648 2.86830 R8 2.95749 -0.00150 0.00000 -0.01004 -0.01252 2.94497 R9 2.03579 0.01531 0.00000 -0.00306 -0.00291 2.03288 R10 2.04787 -0.00014 0.00000 -0.00148 -0.00148 2.04639 R11 2.85525 0.00948 0.00000 0.00567 0.00496 2.86021 R12 2.02687 0.01316 0.00000 -0.00916 -0.01081 2.01606 R13 2.04775 -0.00056 0.00000 -0.00090 -0.00090 2.04685 R14 2.02968 0.00021 0.00000 0.00017 0.00017 2.02985 R15 3.58541 0.01360 0.00000 0.06529 0.06426 3.64968 R16 3.38001 0.01452 0.00000 0.06986 0.07068 3.45068 R17 2.63076 -0.00012 0.00000 -0.00493 -0.00657 2.62419 R18 2.64548 -0.00108 0.00000 0.00160 0.00020 2.64568 R19 2.56242 -0.00145 0.00000 0.08263 0.08650 2.64892 R20 2.81123 -0.00230 0.00000 -0.00675 -0.00638 2.80485 R21 2.02981 -0.01115 0.00000 -0.00121 -0.00133 2.02848 R22 2.79889 -0.00277 0.00000 -0.01166 -0.01091 2.78798 R23 2.03243 -0.01003 0.00000 0.00127 0.00352 2.03594 R24 2.24891 0.00041 0.00000 0.00511 0.00511 2.25403 R25 2.24941 -0.00035 0.00000 0.00498 0.00498 2.25439 A1 2.08591 -0.00052 0.00000 0.02190 0.02325 2.10916 A2 2.09513 -0.00028 0.00000 -0.01101 -0.00930 2.08583 A3 2.08383 0.00048 0.00000 -0.01794 -0.02188 2.06195 A4 2.08184 0.00032 0.00000 0.02350 0.02512 2.10696 A5 2.08804 -0.00095 0.00000 -0.02993 -0.03459 2.05345 A6 2.09662 0.00031 0.00000 -0.00218 -0.00052 2.09611 A7 2.08708 -0.00141 0.00000 -0.01913 -0.02208 2.06500 A8 2.14281 0.00186 0.00000 -0.01980 -0.02745 2.11535 A9 2.02006 -0.00076 0.00000 -0.00436 -0.00847 2.01159 A10 1.98120 -0.00382 0.00000 -0.02833 -0.03250 1.94870 A11 1.80644 0.01847 0.00000 0.00773 0.01069 1.81713 A12 1.89961 -0.00710 0.00000 0.01747 0.01801 1.91762 A13 1.99898 -0.01007 0.00000 -0.02441 -0.02656 1.97242 A14 1.88212 0.00599 0.00000 0.01832 0.02076 1.90288 A15 1.89191 -0.00373 0.00000 0.01177 0.01137 1.90328 A16 1.96277 0.00042 0.00000 -0.01642 -0.01952 1.94326 A17 2.00249 -0.00920 0.00000 -0.01733 -0.02083 1.98166 A18 1.88922 0.00602 0.00000 0.01293 0.01484 1.90406 A19 1.77172 0.01520 0.00000 -0.00392 -0.00173 1.76999 A20 1.92535 -0.00930 0.00000 0.01300 0.01328 1.93863 A21 1.90998 -0.00362 0.00000 0.01213 0.01381 1.92380 A22 2.15144 0.00036 0.00000 -0.01994 -0.02802 2.12342 A23 2.08710 -0.00106 0.00000 -0.00877 -0.01028 2.07682 A24 2.01912 0.00032 0.00000 -0.00481 -0.00672 2.01239 A25 1.91251 0.02754 0.00000 -0.06474 -0.06286 1.84965 A26 1.97438 0.01879 0.00000 -0.05913 -0.06621 1.90817 A27 1.93812 -0.00044 0.00000 0.00829 0.00669 1.94481 A28 1.89169 -0.00013 0.00000 -0.01312 -0.01409 1.87760 A29 2.12944 0.00186 0.00000 0.00485 0.00208 2.13152 A30 2.16633 0.00057 0.00000 -0.05043 -0.05609 2.11024 A31 1.89824 0.00067 0.00000 -0.01216 -0.01467 1.88357 A32 2.09772 0.00199 0.00000 0.00600 0.00448 2.10221 A33 2.20097 -0.00114 0.00000 -0.05307 -0.05944 2.14153 A34 1.84934 -0.00003 0.00000 0.00958 0.00987 1.85922 A35 2.14144 -0.00067 0.00000 -0.00437 -0.00462 2.13682 A36 2.29213 0.00068 0.00000 -0.00557 -0.00575 2.28638 A37 1.84711 -0.00005 0.00000 0.00906 0.00990 1.85702 A38 2.13260 -0.00001 0.00000 -0.00807 -0.00859 2.12400 A39 2.30318 0.00005 0.00000 -0.00131 -0.00175 2.30143 A40 2.02525 0.00589 0.00000 -0.06040 -0.06034 1.96492 A41 1.96355 -0.00498 0.00000 -0.05272 -0.05299 1.91056 D1 0.01320 -0.00020 0.00000 0.00071 0.00047 0.01366 D2 2.95985 -0.00204 0.00000 -0.04926 -0.05041 2.90944 D3 -2.92409 0.00157 0.00000 0.04089 0.04149 -2.88260 D4 0.02256 -0.00027 0.00000 -0.00908 -0.00938 0.01318 D5 0.04386 0.00046 0.00000 0.04020 0.03875 0.08261 D6 2.89947 -0.00100 0.00000 -0.14264 -0.14228 2.75720 D7 2.98005 -0.00135 0.00000 0.00371 0.00219 2.98224 D8 -0.44752 -0.00281 0.00000 -0.17913 -0.17884 -0.62636 D9 0.43824 0.00247 0.00000 0.19012 0.18965 0.62790 D10 -2.95478 0.00067 0.00000 0.02720 0.02783 -2.92695 D11 -2.89996 0.00061 0.00000 0.14259 0.14204 -2.75792 D12 -0.00979 -0.00119 0.00000 -0.02033 -0.01979 -0.02958 D13 0.39432 0.00181 0.00000 0.17432 0.17392 0.56824 D14 2.57182 -0.00011 0.00000 0.13255 0.12996 2.70177 D15 -1.70173 0.00167 0.00000 0.15717 0.15646 -1.54527 D16 -3.02311 0.00028 0.00000 -0.00417 -0.00387 -3.02698 D17 -0.84561 -0.00164 0.00000 -0.04593 -0.04784 -0.89345 D18 1.16403 0.00014 0.00000 -0.02132 -0.02133 1.14269 D19 0.03251 0.00036 0.00000 -0.00565 -0.00592 0.02659 D20 2.04581 0.01407 0.00000 -0.03402 -0.03478 2.01103 D21 -2.09902 0.00763 0.00000 -0.02038 -0.02013 -2.11915 D22 -2.03720 -0.01377 0.00000 0.02370 0.02214 -2.01506 D23 -0.02390 -0.00006 0.00000 -0.00466 -0.00672 -0.03062 D24 2.11446 -0.00650 0.00000 0.00897 0.00793 2.12238 D25 2.13845 -0.00684 0.00000 0.01122 0.01020 2.14865 D26 -2.13144 0.00688 0.00000 -0.01714 -0.01866 -2.15010 D27 0.00692 0.00044 0.00000 -0.00351 -0.00401 0.00291 D28 -0.63147 -0.00526 0.00000 0.06036 0.05935 -0.57212 D29 1.53446 -0.00289 0.00000 0.01579 0.01123 1.54569 D30 -2.64660 -0.00452 0.00000 0.03179 0.02836 -2.61824 D31 -0.43972 -0.00264 0.00000 -0.17433 -0.17454 -0.61427 D32 2.94432 -0.00072 0.00000 -0.01681 -0.01795 2.92637 D33 -2.58839 -0.00136 0.00000 -0.14270 -0.13923 -2.72762 D34 0.79566 0.00056 0.00000 0.01482 0.01736 0.81302 D35 1.67122 -0.00121 0.00000 -0.15982 -0.15968 1.51154 D36 -1.22792 0.00071 0.00000 -0.00230 -0.00309 -1.23101 D37 -1.22129 0.00465 0.00000 -0.16141 -0.16007 -1.38136 D38 0.89996 0.01048 0.00000 -0.19307 -0.19510 0.70486 D39 2.93479 0.00601 0.00000 -0.17537 -0.17513 2.75966 D40 -0.38903 -0.00601 0.00000 0.07953 0.08076 -0.30827 D41 -0.13172 0.01514 0.00000 0.19464 0.18769 0.05597 D42 0.02153 -0.00084 0.00000 -0.08198 -0.08107 -0.05955 D43 -3.09746 0.00004 0.00000 -0.06697 -0.06572 3.12001 D44 -0.01416 0.00087 0.00000 0.08526 0.08458 0.07041 D45 3.10418 0.00042 0.00000 0.07272 0.07127 -3.10774 D46 0.01268 0.00006 0.00000 0.00521 0.00525 0.01792 D47 2.74557 0.00311 0.00000 -0.14077 -0.14330 2.60227 D48 -2.68919 -0.00495 0.00000 0.14539 0.14783 -2.54136 D49 0.04371 -0.00190 0.00000 -0.00059 -0.00072 0.04299 D50 -0.02104 0.00047 0.00000 0.04591 0.04494 0.02390 D51 3.09521 -0.00055 0.00000 0.02914 0.02783 3.12304 D52 2.66935 0.00601 0.00000 -0.08044 -0.07765 2.59170 D53 -0.49758 0.00500 0.00000 -0.09721 -0.09477 -0.59235 D54 -1.12375 0.00314 0.00000 -0.09514 -0.09302 -1.21677 D55 2.52761 -0.00258 0.00000 0.05477 0.05460 2.58220 D56 0.00023 -0.00055 0.00000 -0.05419 -0.05321 -0.05298 D57 -3.11490 -0.00003 0.00000 -0.03981 -0.03791 3.13038 D58 -2.70221 -0.00480 0.00000 0.08433 0.08020 -2.62201 D59 0.46585 -0.00428 0.00000 0.09870 0.09551 0.56135 D60 1.45413 -0.00471 0.00000 -0.07675 -0.07853 1.37560 D61 -2.17195 -0.00045 0.00000 -0.23597 -0.23500 -2.40695 Item Value Threshold Converged? Maximum Force 0.027540 0.000450 NO RMS Force 0.006092 0.000300 NO Maximum Displacement 0.325374 0.001800 NO RMS Displacement 0.078606 0.001200 NO Predicted change in Energy=-2.298787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859316 -0.674530 -0.721246 2 1 0 2.179291 -1.202646 -1.597424 3 6 0 1.840839 0.691221 -0.694262 4 1 0 2.134574 1.260028 -1.554269 5 6 0 1.181275 -1.362447 0.287284 6 1 0 1.066149 -2.426079 0.189943 7 6 0 1.141739 -0.834281 1.709715 8 6 0 1.150782 0.723703 1.745049 9 6 0 1.159257 1.306285 0.348129 10 1 0 0.958271 2.359801 0.288868 11 1 0 0.243691 -1.259070 2.122399 12 1 0 1.995098 -1.204944 2.263852 13 1 0 0.256225 1.146059 2.144501 14 1 0 2.009720 1.060270 2.312635 15 8 0 -1.109518 0.091773 -2.247189 16 6 0 -0.684716 -0.746502 -0.144624 17 6 0 -0.722434 0.651348 -0.047179 18 6 0 -0.954619 -1.104673 -1.559508 19 8 0 -1.003297 -2.165539 -2.102572 20 6 0 -1.038984 1.191169 -1.383217 21 8 0 -1.182998 2.308047 -1.776952 22 1 0 -1.045554 1.126583 0.864130 23 1 0 -1.007783 -1.383521 0.656675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071904 0.000000 3 C 1.366143 2.125320 0.000000 4 H 2.124196 2.463458 1.072117 0.000000 5 C 1.396461 2.138621 2.369812 3.343273 0.000000 6 H 2.127746 2.435273 3.331594 4.215589 1.074263 7 C 2.539687 3.485596 2.931723 4.003179 1.517838 8 C 2.922275 3.992591 2.535246 3.484393 2.545198 9 C 2.357387 3.334724 1.389041 2.138341 2.669517 10 H 3.322556 4.211890 2.128293 2.447519 3.728923 11 H 3.322386 4.193664 3.779959 4.841403 2.063346 12 H 3.034895 3.865668 3.517054 4.546822 2.143347 13 H 3.754591 4.818362 3.282751 4.149950 3.255393 14 H 3.498084 4.520853 3.034163 3.874073 3.264649 15 O 3.424864 3.593603 3.387555 3.516972 3.712956 16 C 2.609554 3.243645 2.957631 3.736530 2.011929 17 C 2.979556 3.776316 2.643989 3.286991 2.791298 18 C 2.967479 3.135670 3.433435 3.890367 2.835336 19 O 3.510801 3.363214 4.270074 4.677754 3.335975 20 C 3.509868 4.016656 3.002996 3.178910 3.773735 21 O 4.389300 4.864379 3.595822 3.486290 4.829429 22 H 3.767717 4.678053 3.308986 3.997458 3.389217 23 H 3.259078 3.907828 3.774153 4.663800 2.220105 6 7 8 9 10 6 H 0.000000 7 C 2.202099 0.000000 8 C 3.513779 1.558411 0.000000 9 C 3.736874 2.536975 1.513559 0.000000 10 H 4.788117 3.500660 2.198713 1.074152 0.000000 11 H 2.402651 1.075753 2.212825 3.250744 4.119306 12 H 2.579770 1.082904 2.168342 3.267245 4.205113 13 H 4.151680 2.212447 1.066854 2.016951 2.325814 14 H 4.189365 2.169384 1.083146 2.154785 2.624873 15 O 4.124647 4.645731 4.631010 3.654867 3.981367 16 C 2.449171 2.604269 3.016856 2.803030 3.540683 17 C 3.567325 2.961234 2.593502 2.031249 2.420022 18 C 2.981643 3.893025 4.323861 3.730988 4.367863 19 O 3.099373 4.572413 5.271809 4.768243 5.481372 20 C 4.471117 4.292344 3.847030 2.800548 2.854924 21 O 5.598150 5.237888 4.512335 3.317477 2.975789 22 H 4.187507 3.056836 2.400462 2.271506 2.422202 23 H 2.367690 2.455810 3.206923 3.467898 4.244185 11 12 13 14 15 11 H 0.000000 12 H 1.757944 0.000000 13 H 2.405263 2.926626 0.000000 14 H 2.921367 2.265786 1.763625 0.000000 15 O 4.769617 5.627575 4.718444 5.608888 0.000000 16 C 2.502810 3.632124 3.115646 4.069709 2.303029 17 C 3.047976 4.021400 2.450709 3.633264 2.302825 18 C 3.875077 4.830007 4.500181 5.335521 1.388662 19 O 4.497449 5.383194 5.530887 6.243251 2.264432 20 C 4.465228 5.314895 3.758243 4.792812 1.400034 21 O 5.474002 6.226515 4.335824 5.336208 2.266802 22 H 2.989436 4.079314 1.826022 3.381902 3.279516 23 H 1.931326 3.410601 3.195328 4.221332 3.258722 16 17 18 19 20 16 C 0.000000 17 C 1.401750 0.000000 18 C 1.484262 2.329091 0.000000 19 O 2.439000 3.498340 1.192780 0.000000 20 C 2.326840 1.475333 2.304146 3.433108 0.000000 21 O 3.499007 2.439034 3.427258 4.489019 1.192973 22 H 2.157831 1.077375 3.295572 4.431836 2.248284 23 H 1.073427 2.171987 2.234290 2.867929 3.284990 21 22 23 21 O 0.000000 22 H 2.896560 0.000000 23 H 4.425033 2.518945 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934594 -0.759511 1.439455 2 1 0 -0.483191 -1.363379 2.201399 3 6 0 -0.896914 0.604159 1.512475 4 1 0 -0.403737 1.095551 2.327793 5 6 0 -1.300689 -1.344204 0.225285 6 1 0 -1.188659 -2.407139 0.117308 7 6 0 -2.351157 -0.709696 -0.667883 8 6 0 -2.330903 0.845138 -0.564320 9 6 0 -1.242293 1.320547 0.373643 10 1 0 -1.032439 2.373372 0.337252 11 1 0 -2.109648 -1.068736 -1.652773 12 1 0 -3.334710 -1.069118 -0.391984 13 1 0 -2.052522 1.329149 -1.473394 14 1 0 -3.304210 1.191267 -0.238632 15 8 0 2.160288 -0.000324 0.184450 16 6 0 0.243744 -0.693647 -0.887980 17 6 0 0.240626 0.708009 -0.872037 18 6 0 1.491768 -1.146718 -0.224507 19 8 0 1.904198 -2.242804 0.001811 20 6 0 1.488466 1.157425 -0.225873 21 8 0 1.921297 2.246181 -0.001259 22 1 0 -0.237588 1.261933 -1.662744 23 1 0 -0.187892 -1.256330 -1.693785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574571 0.8788023 0.6593824 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.9252456065 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.014302 -0.011163 -0.002402 Ang= 2.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.606867592 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0018 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 0.016316611 0.017368648 -0.010662191 2 1 0.002136635 0.000213550 0.000335043 3 6 0.017189393 -0.018977887 -0.014569816 4 1 0.002304663 -0.000010293 0.000680273 5 6 -0.036855280 0.004040425 -0.009405887 6 1 0.002658048 -0.000832071 0.000126597 7 6 0.003646876 0.000890629 -0.002868644 8 6 0.006345019 -0.002467352 -0.006667482 9 6 -0.040375745 0.000659877 -0.007386618 10 1 0.006106982 0.001972555 0.000563041 11 1 0.001239821 0.003240442 0.015429692 12 1 -0.000293329 -0.001734896 -0.000711794 13 1 -0.001376140 -0.003614495 0.024552177 14 1 -0.000847595 0.002845251 -0.001593439 15 8 0.002904770 0.002729047 0.001166769 16 6 0.023474539 -0.030498110 0.017091459 17 6 0.021812424 0.023450140 0.023703476 18 6 0.002764278 -0.004358944 -0.000215324 19 8 -0.001464438 0.001818239 0.001043175 20 6 -0.001137094 0.002985912 -0.005364119 21 8 -0.000241864 -0.002664165 0.002499897 22 1 -0.012407593 0.001457226 -0.016587839 23 1 -0.013900982 0.001486273 -0.011158446 ------------------------------------------------------------------- Cartesian Forces: Max 0.040375745 RMS 0.012019573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048130780 RMS 0.010930957 Search for a saddle point. Step number 7 out of a maximum of 137 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 --- -0.31142 -0.05624 0.00496 0.01182 0.01404 Eigenvalues --- 0.01877 0.02011 0.02116 0.02186 0.02779 Eigenvalues --- 0.03104 0.03212 0.03417 0.03675 0.03941 Eigenvalues --- 0.05200 0.05821 0.06024 0.06893 0.07264 Eigenvalues --- 0.07714 0.07915 0.08710 0.09188 0.10280 Eigenvalues --- 0.11885 0.12697 0.13168 0.14180 0.14425 Eigenvalues --- 0.14538 0.16082 0.18074 0.20488 0.20635 Eigenvalues --- 0.23079 0.23629 0.24066 0.26979 0.28041 Eigenvalues --- 0.28224 0.29320 0.30219 0.32911 0.35886 Eigenvalues --- 0.36085 0.36770 0.36824 0.37654 0.38483 Eigenvalues --- 0.39597 0.39805 0.39830 0.39920 0.40071 Eigenvalues --- 0.42833 0.45676 0.50775 0.51491 0.53511 Eigenvalues --- 0.75694 1.01803 1.03539 Eigenvectors required to have negative eigenvalues: A25 A26 R15 D41 R16 1 0.27458 0.25410 0.22556 0.22291 0.19893 R2 A11 D20 D52 D40 1 0.19548 0.19416 0.18442 0.17744 -0.17455 RFO step: Lambda0=1.180706165D-02 Lambda=-9.02815337D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.05301490 RMS(Int)= 0.00236724 Iteration 2 RMS(Cart)= 0.00286491 RMS(Int)= 0.00075001 Iteration 3 RMS(Cart)= 0.00001870 RMS(Int)= 0.00074997 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00074997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02561 0.00026 0.00000 0.00039 0.00039 2.02600 R2 2.58164 -0.01408 0.00000 -0.01561 -0.01551 2.56613 R3 2.63893 0.01883 0.00000 0.02149 0.02142 2.66035 R4 2.02601 0.00008 0.00000 0.00009 0.00009 2.02610 R5 2.62491 0.02146 0.00000 0.02128 0.02145 2.64636 R6 2.03006 0.00053 0.00000 0.00052 0.00052 2.03058 R7 2.86830 0.01654 0.00000 0.04389 0.04385 2.91214 R8 2.94497 -0.00114 0.00000 -0.01275 -0.01421 2.93076 R9 2.03288 0.00059 0.00000 0.02412 0.02380 2.05668 R10 2.04639 0.00000 0.00000 0.00150 0.00150 2.04789 R11 2.86021 0.01725 0.00000 0.05333 0.05329 2.91350 R12 2.01606 0.00320 0.00000 0.02966 0.02901 2.04507 R13 2.04685 -0.00062 0.00000 -0.00022 -0.00022 2.04663 R14 2.02985 0.00076 0.00000 0.00020 0.00020 2.03006 R15 3.64968 -0.01326 0.00000 0.13371 0.13355 3.78323 R16 3.45068 -0.01011 0.00000 0.14379 0.14376 3.59445 R17 2.62419 0.00101 0.00000 0.00344 0.00327 2.62746 R18 2.64568 -0.00250 0.00000 -0.00888 -0.00905 2.63663 R19 2.64892 0.02270 0.00000 0.03141 0.03298 2.68190 R20 2.80485 -0.00031 0.00000 -0.00713 -0.00706 2.79779 R21 2.02848 -0.01271 0.00000 -0.03613 -0.03546 1.99302 R22 2.78798 0.00167 0.00000 0.00030 0.00035 2.78833 R23 2.03594 -0.01155 0.00000 -0.04523 -0.04440 1.99154 R24 2.25403 -0.00203 0.00000 -0.00060 -0.00060 2.25343 R25 2.25439 -0.00329 0.00000 -0.00058 -0.00058 2.25381 A1 2.10916 -0.00128 0.00000 0.00198 0.00220 2.11136 A2 2.08583 0.00068 0.00000 -0.00346 -0.00309 2.08275 A3 2.06195 0.00072 0.00000 0.00008 -0.00061 2.06134 A4 2.10696 -0.00048 0.00000 0.00617 0.00633 2.11329 A5 2.05345 0.00009 0.00000 -0.00604 -0.00649 2.04696 A6 2.09611 0.00048 0.00000 -0.00173 -0.00154 2.09457 A7 2.06500 -0.00161 0.00000 -0.00711 -0.00718 2.05782 A8 2.11535 -0.00133 0.00000 -0.01119 -0.01207 2.10329 A9 2.01159 0.00007 0.00000 -0.00425 -0.00481 2.00678 A10 1.94870 -0.00177 0.00000 -0.01544 -0.01546 1.93325 A11 1.81713 -0.00252 0.00000 0.06993 0.07109 1.88822 A12 1.91762 0.00654 0.00000 -0.01599 -0.01616 1.90146 A13 1.97242 0.00466 0.00000 -0.04509 -0.04664 1.92578 A14 1.90288 -0.00449 0.00000 0.02333 0.02397 1.92685 A15 1.90328 -0.00205 0.00000 -0.01646 -0.01611 1.88717 A16 1.94326 0.00004 0.00000 0.00338 0.00317 1.94643 A17 1.98166 0.00376 0.00000 -0.02821 -0.03091 1.95076 A18 1.90406 -0.00380 0.00000 0.01763 0.01833 1.92239 A19 1.76999 -0.00245 0.00000 0.06705 0.06838 1.83837 A20 1.93863 0.00450 0.00000 -0.03093 -0.03106 1.90756 A21 1.92380 -0.00167 0.00000 -0.02897 -0.02794 1.89586 A22 2.12342 -0.00308 0.00000 -0.02056 -0.02126 2.10216 A23 2.07682 -0.00087 0.00000 0.00021 -0.00011 2.07671 A24 2.01239 0.00121 0.00000 0.00066 0.00015 2.01254 A25 1.84965 -0.04645 0.00000 -0.04683 -0.04737 1.80228 A26 1.90817 -0.04813 0.00000 -0.06914 -0.07206 1.83611 A27 1.94481 0.00315 0.00000 0.00199 0.00195 1.94675 A28 1.87760 -0.00337 0.00000 -0.00599 -0.00635 1.87125 A29 2.13152 0.00266 0.00000 0.02729 0.02896 2.16048 A30 2.11024 -0.00220 0.00000 -0.01625 -0.01742 2.09282 A31 1.88357 -0.00402 0.00000 -0.00566 -0.00605 1.87752 A32 2.10221 0.00523 0.00000 0.04515 0.04689 2.14909 A33 2.14153 -0.00416 0.00000 -0.03884 -0.03982 2.10171 A34 1.85922 0.00185 0.00000 0.00394 0.00410 1.86331 A35 2.13682 -0.00107 0.00000 -0.00359 -0.00368 2.13314 A36 2.28638 -0.00074 0.00000 -0.00032 -0.00039 2.28599 A37 1.85702 0.00225 0.00000 0.00334 0.00345 1.86047 A38 2.12400 0.00043 0.00000 0.00310 0.00303 2.12704 A39 2.30143 -0.00268 0.00000 -0.00637 -0.00642 2.29501 A40 1.96492 -0.03712 0.00000 -0.06615 -0.06664 1.89827 A41 1.91056 -0.03650 0.00000 -0.07769 -0.07721 1.83334 D1 0.01366 -0.00042 0.00000 -0.00293 -0.00303 0.01063 D2 2.90944 0.00000 0.00000 -0.01043 -0.01088 2.89856 D3 -2.88260 -0.00105 0.00000 0.00399 0.00421 -2.87839 D4 0.01318 -0.00063 0.00000 -0.00352 -0.00364 0.00954 D5 0.08261 0.00137 0.00000 0.01254 0.01223 0.09484 D6 2.75720 -0.00552 0.00000 -0.04280 -0.04299 2.71421 D7 2.98224 0.00171 0.00000 0.00649 0.00588 2.98812 D8 -0.62636 -0.00518 0.00000 -0.04885 -0.04934 -0.67570 D9 0.62790 0.00476 0.00000 0.04282 0.04312 0.67102 D10 -2.92695 -0.00260 0.00000 -0.01189 -0.01150 -2.93845 D11 -2.75792 0.00504 0.00000 0.03653 0.03653 -2.72139 D12 -0.02958 -0.00232 0.00000 -0.01818 -0.01810 -0.04768 D13 0.56824 0.00477 0.00000 0.04673 0.04716 0.61540 D14 2.70177 0.00784 0.00000 0.02776 0.02643 2.72820 D15 -1.54527 0.00715 0.00000 0.03838 0.03796 -1.50731 D16 -3.02698 -0.00233 0.00000 -0.00766 -0.00706 -3.03404 D17 -0.89345 0.00074 0.00000 -0.02664 -0.02779 -0.92124 D18 1.14269 0.00005 0.00000 -0.01602 -0.01626 1.12643 D19 0.02659 -0.00037 0.00000 -0.00549 -0.00544 0.02115 D20 2.01103 -0.00109 0.00000 0.06332 0.06289 2.07392 D21 -2.11915 -0.00346 0.00000 0.01918 0.01913 -2.10002 D22 -2.01506 0.00096 0.00000 -0.05414 -0.05422 -2.06928 D23 -0.03062 0.00024 0.00000 0.01467 0.01411 -0.01651 D24 2.12238 -0.00214 0.00000 -0.02947 -0.02965 2.09273 D25 2.14865 0.00365 0.00000 -0.01978 -0.01977 2.12887 D26 -2.15010 0.00294 0.00000 0.04903 0.04855 -2.10155 D27 0.00291 0.00056 0.00000 0.00489 0.00479 0.00770 D28 -0.57212 0.02476 0.00000 0.05653 0.05581 -0.51631 D29 1.54569 0.02354 0.00000 0.05826 0.05542 1.60112 D30 -2.61824 0.01947 0.00000 0.04635 0.04508 -2.57316 D31 -0.61427 -0.00371 0.00000 -0.03725 -0.03763 -0.65190 D32 2.92637 0.00381 0.00000 0.01543 0.01491 2.94128 D33 -2.72762 -0.00672 0.00000 -0.04452 -0.04368 -2.77130 D34 0.81302 0.00080 0.00000 0.00817 0.00886 0.82187 D35 1.51154 -0.00539 0.00000 -0.03396 -0.03368 1.47786 D36 -1.23101 0.00213 0.00000 0.01872 0.01886 -1.21215 D37 -1.38136 -0.02046 0.00000 -0.10282 -0.10060 -1.48196 D38 0.70486 -0.02012 0.00000 -0.07106 -0.07023 0.63463 D39 2.75966 -0.01694 0.00000 -0.08371 -0.08304 2.67662 D40 -0.30827 0.01134 0.00000 -0.05045 -0.04961 -0.35788 D41 0.05597 0.00164 0.00000 0.13504 0.13354 0.18950 D42 -0.05955 -0.00170 0.00000 -0.02927 -0.02911 -0.08866 D43 3.12001 -0.00283 0.00000 -0.02994 -0.02970 3.09030 D44 0.07041 0.00204 0.00000 0.03267 0.03249 0.10290 D45 -3.10774 0.00199 0.00000 0.03420 0.03387 -3.07387 D46 0.01792 0.00040 0.00000 0.00546 0.00540 0.02333 D47 2.60227 -0.00609 0.00000 -0.00891 -0.00907 2.59321 D48 -2.54136 0.00606 0.00000 0.00483 0.00503 -2.53633 D49 0.04299 -0.00043 0.00000 -0.00954 -0.00944 0.03355 D50 0.02390 0.00060 0.00000 0.01366 0.01348 0.03738 D51 3.12304 0.00187 0.00000 0.01432 0.01406 3.13710 D52 2.59170 -0.00301 0.00000 0.03164 0.03220 2.62390 D53 -0.59235 -0.00175 0.00000 0.03231 0.03278 -0.55957 D54 -1.21677 -0.02322 0.00000 -0.01042 -0.01018 -1.22694 D55 2.58220 -0.01679 0.00000 -0.01721 -0.01693 2.56528 D56 -0.05298 -0.00134 0.00000 -0.02269 -0.02251 -0.07549 D57 3.13038 -0.00138 0.00000 -0.02476 -0.02439 3.10600 D58 -2.62201 0.00168 0.00000 -0.04099 -0.04186 -2.66388 D59 0.56135 0.00163 0.00000 -0.04307 -0.04374 0.51761 D60 1.37560 0.02372 0.00000 -0.02922 -0.02928 1.34632 D61 -2.40695 0.01697 0.00000 -0.02920 -0.02952 -2.43647 Item Value Threshold Converged? Maximum Force 0.048131 0.000450 NO RMS Force 0.010931 0.000300 NO Maximum Displacement 0.234048 0.001800 NO RMS Displacement 0.052857 0.001200 NO Predicted change in Energy=-2.659660D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850275 -0.654845 -0.758900 2 1 0 2.186293 -1.182321 -1.629695 3 6 0 1.832668 0.702617 -0.727590 4 1 0 2.144852 1.279946 -1.575391 5 6 0 1.138972 -1.350494 0.237095 6 1 0 1.033650 -2.414439 0.129571 7 6 0 1.125418 -0.838790 1.690636 8 6 0 1.127712 0.711654 1.727834 9 6 0 1.112507 1.311520 0.307640 10 1 0 0.919972 2.367172 0.257013 11 1 0 0.234067 -1.227585 2.179337 12 1 0 1.992436 -1.230386 2.209605 13 1 0 0.243041 1.102806 2.213140 14 1 0 2.000780 1.070723 2.258655 15 8 0 -0.985665 0.078310 -2.208414 16 6 0 -0.710673 -0.765369 -0.081225 17 6 0 -0.729142 0.650995 0.006574 18 6 0 -0.908257 -1.118716 -1.505328 19 8 0 -0.959120 -2.179282 -2.048077 20 6 0 -0.969552 1.178381 -1.350344 21 8 0 -1.095761 2.293615 -1.753793 22 1 0 -1.083629 1.171181 0.851798 23 1 0 -1.074521 -1.404636 0.674597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072112 0.000000 3 C 1.357936 2.119395 0.000000 4 H 2.120577 2.463214 1.072164 0.000000 5 C 1.407794 2.147106 2.372150 3.349047 0.000000 6 H 2.133642 2.437563 3.330043 4.217836 1.074538 7 C 2.561148 3.502580 2.953634 4.024328 1.541041 8 C 2.928014 3.997591 2.554634 3.502689 2.544580 9 C 2.355504 3.335495 1.400391 2.147682 2.663080 10 H 3.321164 4.214515 2.138505 2.457661 3.724165 11 H 3.401970 4.280416 3.838154 4.902733 2.146221 12 H 3.027124 3.844492 3.519821 4.544358 2.152585 13 H 3.808617 4.874979 3.366743 4.242786 3.275078 14 H 3.479350 4.497765 3.013540 3.842452 3.269818 15 O 3.268205 3.461997 3.244318 3.412446 3.540633 16 C 2.651399 3.311196 3.006885 3.817050 1.965932 17 C 2.990746 3.812897 2.665433 3.340365 2.747536 18 C 2.895139 3.097701 3.381538 3.883293 2.698315 19 O 3.446532 3.326048 4.224110 4.671652 3.211057 20 C 3.414959 3.950988 2.909744 3.124176 3.655276 21 O 4.285131 4.782197 3.487128 3.400136 4.715633 22 H 3.812678 4.731719 3.349449 4.040566 3.417113 23 H 3.342384 3.999011 3.854658 4.757498 2.256965 6 7 8 9 10 6 H 0.000000 7 C 2.219913 0.000000 8 C 3.512228 1.550892 0.000000 9 C 3.731044 2.556692 1.541760 0.000000 10 H 4.784659 3.517908 2.224233 1.074260 0.000000 11 H 2.499899 1.088346 2.182453 3.274440 4.133772 12 H 2.578331 1.083696 2.179764 3.294394 4.231456 13 H 4.163813 2.195768 1.082204 2.104867 2.425550 14 H 4.196986 2.176039 1.083028 2.157191 2.618301 15 O 3.969585 4.527729 4.512377 3.500523 3.866352 16 C 2.409675 2.552667 2.972196 2.790818 3.547707 17 C 3.538283 2.914604 2.532652 1.979547 2.393233 18 C 2.850052 3.798470 4.236598 3.643677 4.312735 19 O 2.961179 4.485553 5.193254 4.693265 5.432741 20 C 4.371650 4.207782 3.753869 2.664883 2.750840 21 O 5.499747 5.158457 4.423592 3.176548 2.848145 22 H 4.226246 3.102180 2.422527 2.266896 2.408024 23 H 2.400238 2.488423 3.230762 3.506458 4.287064 11 12 13 14 15 11 H 0.000000 12 H 1.758632 0.000000 13 H 2.330653 2.916194 0.000000 14 H 2.899963 2.301647 1.758621 0.000000 15 O 4.737665 5.486408 4.702069 5.464288 0.000000 16 C 2.493254 3.573646 3.108659 4.024705 2.304853 17 C 3.029477 3.974913 2.453204 3.563779 2.302161 18 C 3.859211 4.714575 4.481925 5.236765 1.390393 19 O 4.494491 5.266872 5.511376 6.153981 2.263434 20 C 4.438019 5.220035 3.764905 4.675397 1.395242 21 O 5.443969 6.137106 4.352812 5.213806 2.264151 22 H 3.041835 4.131990 1.902099 3.391595 3.250979 23 H 2.001997 3.434071 3.223407 4.253718 3.243266 16 17 18 19 20 16 C 0.000000 17 C 1.419203 0.000000 18 C 1.480528 2.334481 0.000000 19 O 2.435033 3.504989 1.192462 0.000000 20 C 2.335775 1.475520 2.303135 3.429408 0.000000 21 O 3.507586 2.435467 3.426499 4.484649 1.192664 22 H 2.181709 1.053878 3.290961 4.432875 2.205106 23 H 1.054663 2.188872 2.204873 2.833081 3.283806 21 22 23 21 O 0.000000 22 H 2.837095 0.000000 23 H 4.424318 2.581921 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845800 -0.725987 1.479600 2 1 0 -0.386949 -1.311155 2.251907 3 6 0 -0.828624 0.630997 1.527473 4 1 0 -0.347922 1.150419 2.332868 5 6 0 -1.196009 -1.342329 0.263311 6 1 0 -1.070334 -2.406568 0.184355 7 6 0 -2.311652 -0.751433 -0.620426 8 6 0 -2.307132 0.797813 -0.549144 9 6 0 -1.174502 1.318987 0.357800 10 1 0 -0.991014 2.375988 0.301978 11 1 0 -2.146279 -1.083521 -1.643590 12 1 0 -3.266766 -1.142032 -0.289385 13 1 0 -2.125659 1.243676 -1.518391 14 1 0 -3.258327 1.156800 -0.175906 15 8 0 2.072170 0.018637 0.209895 16 6 0 0.219617 -0.715517 -0.948299 17 6 0 0.194525 0.703378 -0.932701 18 6 0 1.447532 -1.139873 -0.238293 19 8 0 1.879357 -2.226410 -0.003921 20 6 0 1.416551 1.163042 -0.245300 21 8 0 1.835674 2.257970 -0.026404 22 1 0 -0.232992 1.280469 -1.703969 23 1 0 -0.158396 -1.300115 -1.740552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2446668 0.9188575 0.6864710 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.7093950979 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.006635 -0.007581 -0.005598 Ang= 1.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.622383459 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0019 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 0.011901922 0.017435271 -0.010856654 2 1 0.003180382 0.000039263 0.001206147 3 6 0.011911503 -0.019908162 -0.014007947 4 1 0.003444642 -0.000068133 0.001396675 5 6 -0.053311193 0.004674300 0.010694554 6 1 0.003262092 -0.000816339 0.000350562 7 6 0.006349960 -0.003879989 -0.003308260 8 6 0.010516823 0.009682565 -0.004611460 9 6 -0.055702995 -0.010122848 0.014937230 10 1 0.005662597 0.001493144 0.000844222 11 1 0.008399640 0.000092079 0.001767942 12 1 0.000341261 0.001473132 0.000349878 13 1 0.007095877 -0.002881396 0.009125190 14 1 0.000571016 -0.000148776 0.000449311 15 8 0.003165189 0.000722217 0.000270765 16 6 0.043464825 -0.019705735 -0.001993374 17 6 0.035361531 0.022793531 -0.002413901 18 6 -0.004906419 -0.001438864 -0.004142939 19 8 -0.000408562 0.000652385 0.000862032 20 6 -0.007990581 0.000256232 -0.005983194 21 8 0.000573815 -0.000482429 0.001421657 22 1 -0.016993027 0.005193037 0.001470924 23 1 -0.015890298 -0.005054486 0.002170639 ------------------------------------------------------------------- Cartesian Forces: Max 0.055702995 RMS 0.013780114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079205134 RMS 0.014086698 Search for a saddle point. Step number 8 out of a maximum of 137 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 --- -0.28848 -0.01125 0.00499 0.01359 0.01401 Eigenvalues --- 0.01875 0.02007 0.02116 0.02185 0.02842 Eigenvalues --- 0.03106 0.03232 0.03409 0.03657 0.03942 Eigenvalues --- 0.05245 0.05828 0.06218 0.06892 0.07247 Eigenvalues --- 0.07810 0.07957 0.08707 0.09168 0.11119 Eigenvalues --- 0.11881 0.12856 0.13990 0.14246 0.14514 Eigenvalues --- 0.15919 0.17845 0.19600 0.20480 0.20639 Eigenvalues --- 0.23276 0.23629 0.24171 0.27000 0.28199 Eigenvalues --- 0.28836 0.29366 0.30108 0.32848 0.35997 Eigenvalues --- 0.36128 0.36747 0.36894 0.37599 0.38681 Eigenvalues --- 0.39647 0.39806 0.39832 0.39921 0.40061 Eigenvalues --- 0.43320 0.48114 0.51405 0.51478 0.53514 Eigenvalues --- 0.76975 1.01801 1.03535 Eigenvectors required to have negative eigenvalues: A26 A25 R2 D38 R19 1 0.33901 0.32848 0.20362 0.20217 -0.19881 D28 R3 D13 D9 D48 1 -0.18542 -0.17453 -0.17276 -0.16838 -0.16735 RFO step: Lambda0=4.588325762D-02 Lambda=-2.91079858D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.05236769 RMS(Int)= 0.00137963 Iteration 2 RMS(Cart)= 0.00176403 RMS(Int)= 0.00058218 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00058218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02600 0.00000 0.00000 0.00004 0.00004 2.02604 R2 2.56613 -0.01376 0.00000 0.02937 0.02935 2.59548 R3 2.66035 0.01573 0.00000 -0.02890 -0.02890 2.63145 R4 2.02610 -0.00014 0.00000 0.00007 0.00007 2.02617 R5 2.64636 0.02048 0.00000 -0.02270 -0.02272 2.62364 R6 2.03058 0.00045 0.00000 0.00044 0.00044 2.03102 R7 2.91214 -0.00501 0.00000 -0.00935 -0.00932 2.90282 R8 2.93076 0.00115 0.00000 0.00483 0.00457 2.93533 R9 2.05668 -0.02158 0.00000 0.00188 0.00176 2.05844 R10 2.04789 -0.00009 0.00000 0.00148 0.00148 2.04937 R11 2.91350 -0.00749 0.00000 -0.01174 -0.01176 2.90175 R12 2.04507 -0.01517 0.00000 0.00469 0.00461 2.04968 R13 2.04663 0.00063 0.00000 0.00079 0.00079 2.04742 R14 2.03006 0.00041 0.00000 0.00095 0.00095 2.03101 R15 3.78323 -0.01103 0.00000 0.18394 0.18374 3.96696 R16 3.59445 -0.00650 0.00000 0.17302 0.17319 3.76763 R17 2.62746 0.00068 0.00000 0.00351 0.00288 2.63034 R18 2.63663 -0.00007 0.00000 -0.00087 -0.00141 2.63522 R19 2.68190 0.01837 0.00000 -0.03614 -0.03514 2.64676 R20 2.79779 0.00372 0.00000 0.00016 0.00033 2.79812 R21 1.99302 0.01493 0.00000 0.00703 0.00714 2.00017 R22 2.78833 0.00466 0.00000 -0.00034 -0.00008 2.78825 R23 1.99154 0.01509 0.00000 -0.00360 -0.00338 1.98816 R24 2.25343 -0.00096 0.00000 -0.00104 -0.00104 2.25238 R25 2.25381 -0.00099 0.00000 -0.00142 -0.00142 2.25239 A1 2.11136 0.00000 0.00000 -0.00912 -0.00882 2.10254 A2 2.08275 0.00101 0.00000 0.00252 0.00284 2.08558 A3 2.06134 -0.00059 0.00000 0.01010 0.00935 2.07069 A4 2.11329 -0.00105 0.00000 -0.01123 -0.01094 2.10235 A5 2.04696 0.00107 0.00000 0.01649 0.01567 2.06262 A6 2.09457 0.00047 0.00000 -0.00001 0.00026 2.09484 A7 2.05782 -0.00009 0.00000 0.00631 0.00591 2.06374 A8 2.10329 -0.00482 0.00000 0.01480 0.01350 2.11678 A9 2.00678 0.00184 0.00000 0.00852 0.00814 2.01492 A10 1.93325 0.00429 0.00000 0.01926 0.01846 1.95171 A11 1.88822 -0.02593 0.00000 0.03316 0.03351 1.92173 A12 1.90146 0.01377 0.00000 -0.02333 -0.02307 1.87839 A13 1.92578 0.01403 0.00000 -0.00276 -0.00397 1.92181 A14 1.92685 -0.01056 0.00000 -0.00847 -0.00806 1.91879 A15 1.88717 0.00415 0.00000 -0.01822 -0.01804 1.86912 A16 1.94643 -0.00150 0.00000 0.00656 0.00592 1.95234 A17 1.95076 0.01258 0.00000 -0.00375 -0.00465 1.94611 A18 1.92239 -0.00949 0.00000 0.00289 0.00312 1.92551 A19 1.83837 -0.02068 0.00000 0.03716 0.03757 1.87594 A20 1.90756 0.01577 0.00000 -0.01647 -0.01623 1.89133 A21 1.89586 0.00354 0.00000 -0.02659 -0.02634 1.86952 A22 2.10216 -0.00312 0.00000 0.01528 0.01427 2.11643 A23 2.07671 -0.00012 0.00000 -0.00236 -0.00250 2.07421 A24 2.01254 0.00054 0.00000 0.00708 0.00704 2.01958 A25 1.80228 -0.07921 0.00000 -0.06068 -0.06104 1.74124 A26 1.83611 -0.07280 0.00000 -0.07124 -0.07145 1.76466 A27 1.94675 0.00241 0.00000 -0.00256 -0.00278 1.94397 A28 1.87125 -0.00251 0.00000 0.00381 0.00348 1.87473 A29 2.16048 -0.00140 0.00000 0.02691 0.02532 2.18580 A30 2.09282 -0.00137 0.00000 0.02317 0.02025 2.11306 A31 1.87752 -0.00380 0.00000 0.00922 0.00865 1.88617 A32 2.14909 0.00011 0.00000 0.01372 0.01146 2.16055 A33 2.10171 -0.00027 0.00000 0.03430 0.03159 2.13330 A34 1.86331 0.00152 0.00000 -0.00495 -0.00450 1.85881 A35 2.13314 -0.00017 0.00000 0.00158 0.00135 2.13449 A36 2.28599 -0.00131 0.00000 0.00351 0.00328 2.28927 A37 1.86047 0.00205 0.00000 -0.00687 -0.00629 1.85418 A38 2.12704 0.00043 0.00000 0.00560 0.00529 2.13233 A39 2.29501 -0.00248 0.00000 0.00133 0.00104 2.29605 A40 1.89827 -0.02672 0.00000 0.05047 0.05077 1.94904 A41 1.83334 -0.01846 0.00000 0.02929 0.02915 1.86250 D1 0.01063 0.00022 0.00000 0.00248 0.00247 0.01310 D2 2.89856 0.00244 0.00000 0.02568 0.02559 2.92415 D3 -2.87839 -0.00181 0.00000 -0.01357 -0.01357 -2.89196 D4 0.00954 0.00041 0.00000 0.00963 0.00955 0.01909 D5 0.09484 0.00133 0.00000 -0.00860 -0.00867 0.08617 D6 2.71421 -0.00452 0.00000 0.05585 0.05587 2.77008 D7 2.98812 0.00318 0.00000 0.00542 0.00546 2.99358 D8 -0.67570 -0.00266 0.00000 0.06987 0.07000 -0.60569 D9 0.67102 0.00368 0.00000 -0.07152 -0.07165 0.59937 D10 -2.93845 -0.00262 0.00000 -0.02181 -0.02197 -2.96042 D11 -2.72139 0.00564 0.00000 -0.05032 -0.05036 -2.77174 D12 -0.04768 -0.00066 0.00000 -0.00062 -0.00067 -0.04835 D13 0.61540 0.00393 0.00000 -0.07710 -0.07727 0.53813 D14 2.72820 0.00723 0.00000 -0.04748 -0.04760 2.68060 D15 -1.50731 0.00529 0.00000 -0.06350 -0.06363 -1.57094 D16 -3.03404 -0.00224 0.00000 -0.01512 -0.01511 -3.04915 D17 -0.92124 0.00107 0.00000 0.01450 0.01456 -0.90668 D18 1.12643 -0.00087 0.00000 -0.00152 -0.00147 1.12496 D19 0.02115 -0.00054 0.00000 0.01654 0.01656 0.03771 D20 2.07392 -0.01936 0.00000 0.06521 0.06512 2.13904 D21 -2.10002 -0.01300 0.00000 0.03103 0.03103 -2.06899 D22 -2.06928 0.01996 0.00000 -0.03548 -0.03543 -2.10471 D23 -0.01651 0.00114 0.00000 0.01319 0.01313 -0.00338 D24 2.09273 0.00750 0.00000 -0.02099 -0.02096 2.07177 D25 2.12887 0.01258 0.00000 -0.00569 -0.00574 2.12314 D26 -2.10155 -0.00624 0.00000 0.04298 0.04283 -2.05871 D27 0.00770 0.00012 0.00000 0.00879 0.00874 0.01644 D28 -0.51631 0.02745 0.00000 -0.01322 -0.01339 -0.52969 D29 1.60112 0.02484 0.00000 0.02979 0.02914 1.63025 D30 -2.57316 0.02297 0.00000 0.00632 0.00603 -2.56713 D31 -0.65190 -0.00246 0.00000 0.05600 0.05612 -0.59578 D32 2.94128 0.00375 0.00000 0.01055 0.01041 2.95169 D33 -2.77130 -0.00385 0.00000 0.03346 0.03373 -2.73757 D34 0.82187 0.00236 0.00000 -0.01199 -0.01197 0.80990 D35 1.47786 -0.00463 0.00000 0.05270 0.05282 1.53068 D36 -1.21215 0.00158 0.00000 0.00725 0.00712 -1.20503 D37 -1.48196 -0.02607 0.00000 -0.02812 -0.02772 -1.50967 D38 0.63463 -0.03392 0.00000 0.00129 0.00133 0.63596 D39 2.67662 -0.02466 0.00000 -0.01130 -0.01134 2.66529 D40 -0.35788 0.01817 0.00000 -0.05463 -0.05377 -0.41164 D41 0.18950 -0.02064 0.00000 0.02660 0.02577 0.21527 D42 -0.08866 -0.00310 0.00000 -0.01415 -0.01400 -0.10266 D43 3.09030 -0.00421 0.00000 -0.01767 -0.01759 3.07272 D44 0.10290 0.00325 0.00000 0.01174 0.01165 0.11455 D45 -3.07387 0.00301 0.00000 0.01324 0.01286 -3.06101 D46 0.02333 0.00004 0.00000 -0.00328 -0.00324 0.02008 D47 2.59321 -0.00678 0.00000 0.10280 0.10237 2.69557 D48 -2.53633 0.00921 0.00000 -0.09828 -0.09823 -2.63456 D49 0.03355 0.00240 0.00000 0.00780 0.00738 0.04092 D50 0.03738 0.00164 0.00000 0.01059 0.01049 0.04787 D51 3.13710 0.00293 0.00000 0.01445 0.01443 -3.13166 D52 2.62390 -0.00710 0.00000 0.10302 0.10305 2.72695 D53 -0.55957 -0.00581 0.00000 0.10689 0.10699 -0.45258 D54 -1.22694 -0.01901 0.00000 0.05054 0.05162 -1.17533 D55 2.56528 -0.00840 0.00000 -0.05012 -0.05068 2.51459 D56 -0.07549 -0.00177 0.00000 -0.00512 -0.00512 -0.08061 D57 3.10600 -0.00160 0.00000 -0.00692 -0.00659 3.09941 D58 -2.66388 0.00463 0.00000 -0.10003 -0.10103 -2.76491 D59 0.51761 0.00481 0.00000 -0.10183 -0.10250 0.41511 D60 1.34632 0.01775 0.00000 -0.03720 -0.03796 1.30836 D61 -2.43647 0.00906 0.00000 0.07302 0.07379 -2.36268 Item Value Threshold Converged? Maximum Force 0.079205 0.000450 NO RMS Force 0.014087 0.000300 NO Maximum Displacement 0.260984 0.001800 NO RMS Displacement 0.052699 0.001200 NO Predicted change in Energy= 4.808238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779675 -0.675232 -0.756088 2 1 0 2.080188 -1.196140 -1.643681 3 6 0 1.745088 0.697596 -0.732286 4 1 0 2.006746 1.263039 -1.604882 5 6 0 1.155590 -1.376571 0.272359 6 1 0 1.064907 -2.443384 0.178464 7 6 0 1.139075 -0.836807 1.710417 8 6 0 1.141922 0.716127 1.744411 9 6 0 1.106784 1.318998 0.332608 10 1 0 0.923998 2.376881 0.281722 11 1 0 0.271393 -1.221551 2.244859 12 1 0 2.019575 -1.219378 2.214855 13 1 0 0.285478 1.103539 2.285580 14 1 0 2.029065 1.079851 2.248932 15 8 0 -0.894928 0.097976 -2.243936 16 6 0 -0.748773 -0.754151 -0.110095 17 6 0 -0.771875 0.643156 -0.016856 18 6 0 -0.869276 -1.104675 -1.543652 19 8 0 -0.903590 -2.162105 -2.092572 20 6 0 -0.934344 1.190000 -1.377593 21 8 0 -1.042226 2.309546 -1.772094 22 1 0 -1.085751 1.167322 0.839661 23 1 0 -1.072397 -1.421981 0.644606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072135 0.000000 3 C 1.373470 2.128184 0.000000 4 H 2.128123 2.460581 1.072201 0.000000 5 C 1.392502 2.135099 2.378863 3.349036 0.000000 6 H 2.123827 2.430355 3.340339 4.219591 1.074769 7 C 2.553453 3.502112 2.947616 4.019131 1.536109 8 C 2.931741 4.002034 2.549153 3.502114 2.558615 9 C 2.369598 3.343524 1.388371 2.137038 2.696684 10 H 3.335360 4.220241 2.126594 2.443822 3.760602 11 H 3.402802 4.288721 3.836443 4.899504 2.167162 12 H 3.029876 3.859082 3.526439 4.555540 2.131777 13 H 3.827322 4.893731 3.376798 4.257217 3.310755 14 H 3.488933 4.509455 3.019010 3.858230 3.271668 15 O 3.156746 3.299448 3.100695 3.191468 3.565200 16 C 2.610860 3.248117 2.951954 3.727778 2.039676 17 C 2.965640 3.763487 2.617232 3.259880 2.806789 18 C 2.796716 2.952577 3.277406 3.725764 2.733478 19 O 3.346176 3.168206 4.128409 4.521007 3.232674 20 C 3.351307 3.853812 2.799684 2.950763 3.698303 21 O 4.231347 4.696360 3.383593 3.227905 4.753698 22 H 3.761926 4.666488 3.271896 3.943157 3.437562 23 H 3.264030 3.902058 3.785057 4.663759 2.259326 6 7 8 9 10 6 H 0.000000 7 C 2.221142 0.000000 8 C 3.527128 1.553308 0.000000 9 C 3.765771 2.558690 1.535537 0.000000 10 H 4.823430 3.523523 2.223748 1.074764 0.000000 11 H 2.528345 1.089279 2.182399 3.287699 4.150724 12 H 2.560561 1.084481 2.176642 3.289284 4.227336 13 H 4.198584 2.196447 1.084642 2.129569 2.458568 14 H 4.198765 2.180747 1.083448 2.140114 2.602570 15 O 4.020881 4.543996 4.520817 3.483723 3.857571 16 C 2.495238 2.623942 3.029132 2.817273 3.571421 17 C 3.597033 2.970774 2.601924 2.026881 2.443550 18 C 2.915285 3.833301 4.262816 3.646828 4.320771 19 O 3.018560 4.515709 5.214478 4.694803 5.438726 20 C 4.429423 4.235896 3.779199 2.666014 2.759610 21 O 5.552930 5.175471 4.435685 3.166891 2.844069 22 H 4.254375 3.118429 2.446360 2.255508 2.411103 23 H 2.414254 2.523687 3.268683 3.515556 4.306812 11 12 13 14 15 11 H 0.000000 12 H 1.748441 0.000000 13 H 2.325489 2.899661 0.000000 14 H 2.895838 2.299501 1.744133 0.000000 15 O 4.821902 5.487310 4.787591 5.449741 0.000000 16 C 2.608642 3.644939 3.203115 4.079824 2.302338 17 C 3.111414 4.030107 2.575104 3.629017 2.296138 18 C 3.958232 4.741834 4.568663 5.249403 1.391915 19 O 4.591137 5.290327 5.589859 6.161120 2.265160 20 C 4.515699 5.237978 3.861901 4.684614 1.394496 21 O 5.507282 6.141962 4.436436 5.207074 2.266137 22 H 3.085958 4.150969 1.993745 3.419909 3.269325 23 H 2.099227 3.473762 3.303766 4.295590 3.268859 16 17 18 19 20 16 C 0.000000 17 C 1.400605 0.000000 18 C 1.480700 2.322823 0.000000 19 O 2.436497 3.492196 1.191909 0.000000 20 C 2.328242 1.475479 2.301596 3.427644 0.000000 21 O 3.497799 2.435324 3.426224 4.485264 1.191912 22 H 2.169712 1.052088 3.299850 4.440299 2.222533 23 H 1.058443 2.189209 2.220453 2.840497 3.306174 21 22 23 21 O 0.000000 22 H 2.850935 0.000000 23 H 4.445857 2.596674 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764388 -0.750340 1.430679 2 1 0 -0.250063 -1.339304 2.164209 3 6 0 -0.715938 0.621380 1.480217 4 1 0 -0.153341 1.118013 2.246020 5 6 0 -1.240225 -1.360038 0.272702 6 1 0 -1.147265 -2.427162 0.184759 7 6 0 -2.364673 -0.724719 -0.558933 8 6 0 -2.340586 0.826048 -0.473449 9 6 0 -1.167331 1.333631 0.377259 10 1 0 -0.981309 2.391181 0.331397 11 1 0 -2.288305 -1.043809 -1.597624 12 1 0 -3.307656 -1.101489 -0.178243 13 1 0 -2.249948 1.277029 -1.455717 14 1 0 -3.262114 1.193267 -0.037794 15 8 0 2.051119 0.009318 0.222009 16 6 0 0.224305 -0.702033 -0.985256 17 6 0 0.211075 0.698379 -0.966132 18 6 0 1.433391 -1.143807 -0.253533 19 8 0 1.857772 -2.233980 -0.025338 20 6 0 1.417485 1.157733 -0.251565 21 8 0 1.836343 2.251231 -0.029138 22 1 0 -0.270253 1.288948 -1.691695 23 1 0 -0.210298 -1.306629 -1.737510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541775 0.9249732 0.6845565 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4501407353 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.99D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.003531 -0.010415 0.003529 Ang= -1.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.612487258 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0018 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 0.016840052 0.020326599 -0.007232732 2 1 0.001359823 0.000153068 0.000565220 3 6 0.019376346 -0.020702683 -0.009130698 4 1 0.001808276 -0.000023814 0.000850838 5 6 -0.037458127 0.007381327 0.006852082 6 1 0.000278515 0.000141140 -0.000001010 7 6 0.005836746 -0.002933934 -0.001130519 8 6 0.007016318 0.007451458 -0.004775908 9 6 -0.037791753 -0.008187976 0.008885543 10 1 0.003308815 0.000437528 0.000429634 11 1 0.005959770 -0.000589452 -0.002714304 12 1 0.000580281 0.001609726 0.000519394 13 1 0.004688284 -0.002533462 0.003156588 14 1 0.001634925 -0.001340691 -0.000185022 15 8 0.002399113 0.000460468 0.000531396 16 6 0.025460506 -0.017340360 0.001987514 17 6 0.023025338 0.013660087 0.002212460 18 6 -0.004353594 -0.001570248 -0.000338544 19 8 -0.000593622 -0.000333003 -0.000381147 20 6 -0.007583500 -0.001060795 -0.002120381 21 8 0.000125633 0.001017822 0.000163170 22 1 -0.017364915 0.006871956 0.002183813 23 1 -0.014553232 -0.002894762 -0.000327388 ------------------------------------------------------------------- Cartesian Forces: Max 0.037791753 RMS 0.010310132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019636768 RMS 0.005405541 Search for a saddle point. Step number 9 out of a maximum of 137 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 --- -0.31555 0.00464 0.00754 0.01374 0.01745 Eigenvalues --- 0.01888 0.02016 0.02119 0.02316 0.02832 Eigenvalues --- 0.03128 0.03244 0.03416 0.03634 0.03944 Eigenvalues --- 0.05233 0.05833 0.06233 0.06945 0.07235 Eigenvalues --- 0.07854 0.08196 0.08634 0.09152 0.11152 Eigenvalues --- 0.11902 0.12831 0.14074 0.14257 0.14516 Eigenvalues --- 0.15977 0.17899 0.20487 0.20599 0.22305 Eigenvalues --- 0.23555 0.23650 0.24088 0.26998 0.28195 Eigenvalues --- 0.28727 0.29307 0.30092 0.32842 0.35984 Eigenvalues --- 0.36138 0.36708 0.36868 0.37563 0.38639 Eigenvalues --- 0.39610 0.39806 0.39831 0.39919 0.40050 Eigenvalues --- 0.43202 0.48535 0.51403 0.51649 0.53517 Eigenvalues --- 0.80189 1.01806 1.03588 Eigenvectors required to have negative eigenvalues: A26 A25 D38 R2 R19 1 0.32878 0.32245 0.19880 0.19177 -0.18922 D28 D48 D13 R3 D9 1 -0.18109 -0.17611 -0.17344 -0.16817 -0.16695 RFO step: Lambda0=8.584177470D-03 Lambda=-6.62086256D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06972114 RMS(Int)= 0.00253494 Iteration 2 RMS(Cart)= 0.00399041 RMS(Int)= 0.00061218 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00061214 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02604 -0.00016 0.00000 -0.00025 -0.00025 2.02580 R2 2.59548 -0.01964 0.00000 -0.00418 -0.00429 2.59119 R3 2.63145 0.01439 0.00000 -0.00033 -0.00034 2.63110 R4 2.02617 -0.00026 0.00000 -0.00065 -0.00065 2.02552 R5 2.62364 0.01570 0.00000 0.00448 0.00439 2.62803 R6 2.03102 -0.00016 0.00000 -0.00074 -0.00074 2.03028 R7 2.90282 -0.00304 0.00000 -0.03325 -0.03319 2.86964 R8 2.93533 -0.00164 0.00000 0.00516 0.00455 2.93988 R9 2.05844 -0.00649 0.00000 -0.01333 -0.01324 2.04520 R10 2.04937 0.00014 0.00000 0.00222 0.00222 2.05159 R11 2.90175 -0.00437 0.00000 -0.03708 -0.03706 2.86469 R12 2.04968 -0.00270 0.00000 0.00535 0.00475 2.05443 R13 2.04742 0.00080 0.00000 0.00280 0.00280 2.05022 R14 2.03101 -0.00015 0.00000 0.00009 0.00009 2.03110 R15 3.96696 -0.00538 0.00000 0.15897 0.15899 4.12596 R16 3.76763 -0.00128 0.00000 0.16062 0.16044 3.92807 R17 2.63034 0.00127 0.00000 -0.00410 -0.00469 2.62564 R18 2.63522 0.00099 0.00000 -0.00360 -0.00411 2.63111 R19 2.64676 0.01569 0.00000 -0.00881 -0.00740 2.63936 R20 2.79812 0.00067 0.00000 0.00006 0.00016 2.79828 R21 2.00017 0.00208 0.00000 0.00483 0.00515 2.00532 R22 2.78825 0.00185 0.00000 0.00208 0.00239 2.79064 R23 1.98816 0.00863 0.00000 0.02131 0.02187 2.01002 R24 2.25238 0.00049 0.00000 0.00018 0.00018 2.25257 R25 2.25239 0.00089 0.00000 0.00122 0.00122 2.25361 A1 2.10254 -0.00071 0.00000 -0.00761 -0.00759 2.09495 A2 2.08558 0.00068 0.00000 0.00382 0.00384 2.08943 A3 2.07069 -0.00020 0.00000 0.00086 0.00071 2.07140 A4 2.10235 -0.00025 0.00000 -0.00673 -0.00672 2.09563 A5 2.06262 -0.00089 0.00000 0.00051 0.00024 2.06286 A6 2.09484 0.00074 0.00000 0.00158 0.00160 2.09643 A7 2.06374 -0.00065 0.00000 0.00253 0.00245 2.06619 A8 2.11678 -0.00292 0.00000 -0.01244 -0.01236 2.10442 A9 2.01492 0.00037 0.00000 0.01674 0.01664 2.03156 A10 1.95171 -0.00087 0.00000 0.00672 0.00658 1.95829 A11 1.92173 -0.00521 0.00000 0.02742 0.02725 1.94898 A12 1.87839 0.00486 0.00000 0.00017 0.00014 1.87853 A13 1.92181 0.00430 0.00000 0.00499 0.00411 1.92592 A14 1.91879 -0.00223 0.00000 -0.01483 -0.01460 1.90420 A15 1.86912 -0.00089 0.00000 -0.02618 -0.02592 1.84320 A16 1.95234 -0.00040 0.00000 0.00135 0.00140 1.95374 A17 1.94611 0.00090 0.00000 -0.01269 -0.01405 1.93206 A18 1.92551 -0.00160 0.00000 -0.01582 -0.01556 1.90995 A19 1.87594 -0.00227 0.00000 0.04446 0.04495 1.92089 A20 1.89133 0.00303 0.00000 -0.00482 -0.00504 1.88629 A21 1.86952 0.00044 0.00000 -0.01157 -0.01169 1.85782 A22 2.11643 -0.00293 0.00000 -0.01294 -0.01297 2.10345 A23 2.07421 -0.00019 0.00000 -0.00585 -0.00585 2.06836 A24 2.01958 0.00011 0.00000 0.01166 0.01151 2.03109 A25 1.74124 -0.01584 0.00000 0.01016 0.00871 1.74994 A26 1.76466 -0.01517 0.00000 0.04136 0.04117 1.80583 A27 1.94397 0.00283 0.00000 -0.00108 -0.00225 1.94173 A28 1.87473 -0.00074 0.00000 0.00500 0.00442 1.87916 A29 2.18580 -0.00035 0.00000 0.04047 0.04003 2.22583 A30 2.11306 -0.00169 0.00000 -0.01019 -0.01206 2.10101 A31 1.88617 -0.00318 0.00000 -0.00483 -0.00584 1.88033 A32 2.16055 0.00206 0.00000 0.04101 0.04014 2.20070 A33 2.13330 -0.00131 0.00000 0.00924 0.00592 2.13921 A34 1.85881 -0.00008 0.00000 -0.00619 -0.00644 1.85237 A35 2.13449 -0.00013 0.00000 0.00490 0.00490 2.13939 A36 2.28927 0.00024 0.00000 0.00209 0.00209 2.29136 A37 1.85418 0.00090 0.00000 -0.00130 -0.00118 1.85300 A38 2.13233 0.00017 0.00000 0.00462 0.00456 2.13689 A39 2.29605 -0.00108 0.00000 -0.00307 -0.00315 2.29290 A40 1.94904 -0.01561 0.00000 -0.03951 -0.03758 1.91146 A41 1.86250 -0.01299 0.00000 -0.04997 -0.05059 1.81191 D1 0.01310 -0.00008 0.00000 -0.00136 -0.00134 0.01176 D2 2.92415 -0.00196 0.00000 -0.02361 -0.02361 2.90054 D3 -2.89196 0.00094 0.00000 0.01211 0.01215 -2.87982 D4 0.01909 -0.00094 0.00000 -0.01014 -0.01012 0.00897 D5 0.08617 0.00156 0.00000 -0.01068 -0.01065 0.07552 D6 2.77008 -0.00619 0.00000 0.01053 0.01051 2.78059 D7 2.99358 0.00036 0.00000 -0.02560 -0.02568 2.96790 D8 -0.60569 -0.00739 0.00000 -0.00438 -0.00452 -0.61021 D9 0.59937 0.00824 0.00000 0.02224 0.02233 0.62170 D10 -2.96042 0.00008 0.00000 0.00557 0.00579 -2.95464 D11 -2.77174 0.00623 0.00000 -0.00104 -0.00108 -2.77282 D12 -0.04835 -0.00192 0.00000 -0.01772 -0.01763 -0.06597 D13 0.53813 0.00785 0.00000 0.01015 0.01027 0.54840 D14 2.68060 0.00905 0.00000 0.04071 0.04055 2.72115 D15 -1.57094 0.00795 0.00000 0.02430 0.02425 -1.54669 D16 -3.04915 0.00008 0.00000 0.02757 0.02772 -3.02143 D17 -0.90668 0.00128 0.00000 0.05813 0.05800 -0.84868 D18 1.12496 0.00018 0.00000 0.04172 0.04170 1.16666 D19 0.03771 -0.00100 0.00000 0.00103 0.00117 0.03888 D20 2.13904 -0.00356 0.00000 0.05006 0.04999 2.18904 D21 -2.06899 -0.00348 0.00000 0.01710 0.01713 -2.05186 D22 -2.10471 0.00321 0.00000 -0.04229 -0.04187 -2.14658 D23 -0.00338 0.00065 0.00000 0.00673 0.00695 0.00357 D24 2.07177 0.00073 0.00000 -0.02622 -0.02591 2.04586 D25 2.12314 0.00306 0.00000 -0.00430 -0.00416 2.11897 D26 -2.05871 0.00050 0.00000 0.04472 0.04466 -2.01406 D27 0.01644 0.00058 0.00000 0.01177 0.01180 0.02823 D28 -0.52969 0.01127 0.00000 0.02898 0.02830 -0.50139 D29 1.63025 0.00955 0.00000 0.05969 0.05911 1.68936 D30 -2.56713 0.00875 0.00000 0.02907 0.02886 -2.53827 D31 -0.59578 -0.00667 0.00000 -0.01608 -0.01633 -0.61211 D32 2.95169 0.00128 0.00000 0.00384 0.00365 2.95534 D33 -2.73757 -0.00600 0.00000 -0.03127 -0.03100 -2.76857 D34 0.80990 0.00195 0.00000 -0.01135 -0.01102 0.79889 D35 1.53068 -0.00687 0.00000 -0.03831 -0.03824 1.49244 D36 -1.20503 0.00108 0.00000 -0.01839 -0.01826 -1.22329 D37 -1.50967 -0.00682 0.00000 0.04756 0.04855 -1.46113 D38 0.63596 -0.00828 0.00000 0.07118 0.07195 0.70791 D39 2.66529 -0.00567 0.00000 0.08194 0.08264 2.74793 D40 -0.41164 0.00695 0.00000 -0.11856 -0.11928 -0.53092 D41 0.21527 -0.00315 0.00000 -0.03363 -0.03398 0.18129 D42 -0.10266 -0.00207 0.00000 -0.07281 -0.07292 -0.17558 D43 3.07272 -0.00298 0.00000 -0.09501 -0.09526 2.97745 D44 0.11455 0.00237 0.00000 0.06684 0.06713 0.18168 D45 -3.06101 0.00213 0.00000 0.07341 0.07392 -2.98710 D46 0.02008 0.00029 0.00000 -0.01013 -0.01027 0.00981 D47 2.69557 -0.00539 0.00000 0.08588 0.08633 2.78190 D48 -2.63456 0.00651 0.00000 -0.07783 -0.07932 -2.71389 D49 0.04092 0.00084 0.00000 0.01818 0.01728 0.05820 D50 0.04787 0.00088 0.00000 0.04948 0.04968 0.09755 D51 -3.13166 0.00189 0.00000 0.07446 0.07478 -3.05687 D52 2.72695 -0.00460 0.00000 0.13055 0.12989 2.85683 D53 -0.45258 -0.00359 0.00000 0.15554 0.15499 -0.29759 D54 -1.17533 -0.00848 0.00000 0.05019 0.04919 -1.12613 D55 2.51459 -0.00178 0.00000 -0.03263 -0.03434 2.48026 D56 -0.08061 -0.00137 0.00000 -0.03283 -0.03284 -0.11346 D57 3.09941 -0.00114 0.00000 -0.04048 -0.04069 3.05872 D58 -2.76491 0.00310 0.00000 -0.13738 -0.13652 -2.90143 D59 0.41511 0.00332 0.00000 -0.14503 -0.14437 0.27075 D60 1.30836 0.00746 0.00000 0.02766 0.02639 1.33475 D61 -2.36268 0.00073 0.00000 0.13501 0.13539 -2.22730 Item Value Threshold Converged? Maximum Force 0.019637 0.000450 NO RMS Force 0.005406 0.000300 NO Maximum Displacement 0.285741 0.001800 NO RMS Displacement 0.071500 0.001200 NO Predicted change in Energy= 2.726208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854804 -0.691527 -0.730558 2 1 0 2.165842 -1.219411 -1.610209 3 6 0 1.849453 0.679614 -0.718954 4 1 0 2.145835 1.225260 -1.592630 5 6 0 1.178461 -1.370990 0.279119 6 1 0 1.046135 -2.432601 0.180353 7 6 0 1.136528 -0.813819 1.691133 8 6 0 1.165925 0.741500 1.710490 9 6 0 1.174755 1.325315 0.311519 10 1 0 1.016312 2.385673 0.235668 11 1 0 0.279176 -1.180861 2.240263 12 1 0 2.005927 -1.192215 2.219914 13 1 0 0.323054 1.134789 2.273344 14 1 0 2.061182 1.079252 2.221873 15 8 0 -0.849663 0.128700 -2.227514 16 6 0 -0.849416 -0.774740 -0.117908 17 6 0 -0.923083 0.613767 0.013866 18 6 0 -0.885896 -1.091503 -1.563955 19 8 0 -0.924485 -2.134413 -2.139915 20 6 0 -1.020567 1.189796 -1.342400 21 8 0 -1.177037 2.312612 -1.712534 22 1 0 -1.223663 1.145429 0.884703 23 1 0 -1.123257 -1.507567 0.599069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072005 0.000000 3 C 1.371200 2.121494 0.000000 4 H 2.121777 2.444817 1.071859 0.000000 5 C 1.392320 2.137161 2.377258 3.343616 0.000000 6 H 2.124864 2.435506 3.337657 4.211028 1.074376 7 C 2.528925 3.481788 2.923546 3.994952 1.518546 8 C 2.913217 3.983974 2.524527 3.479202 2.551783 9 C 2.369819 3.339300 1.390691 2.139811 2.696502 10 H 3.332539 4.210144 2.125104 2.442346 3.760412 11 H 3.398210 4.288023 3.831985 4.895397 2.165861 12 H 2.996466 3.833556 3.487861 4.516553 2.117391 13 H 3.834725 4.901032 3.389827 4.275099 3.314753 14 H 3.448926 4.469861 2.975399 3.818234 3.249181 15 O 3.198092 3.360319 3.140778 3.252466 3.556061 16 C 2.773999 3.393594 3.124147 3.891829 2.150681 17 C 3.158261 3.942033 2.868504 3.517529 2.902776 18 C 2.892398 3.054767 3.366454 3.815705 2.781475 19 O 3.434044 3.266181 4.199120 4.584080 3.294984 20 C 3.490199 4.003649 2.980937 3.176472 3.744686 21 O 4.379633 4.864206 3.579598 3.498312 4.804579 22 H 3.931976 4.827608 3.497533 4.182949 3.531190 23 H 3.361945 3.972671 3.918922 4.791540 2.327860 6 7 8 9 10 6 H 0.000000 7 C 2.216096 0.000000 8 C 3.525704 1.555718 0.000000 9 C 3.762403 2.545720 1.515927 0.000000 10 H 4.818684 3.517041 2.213772 1.074810 0.000000 11 H 2.529488 1.082274 2.182306 3.286797 4.157155 12 H 2.572852 1.085655 2.168956 3.266615 4.209258 13 H 4.198777 2.190384 1.087158 2.147196 2.489466 14 H 4.187032 2.172645 1.084931 2.120318 2.596824 15 O 3.994013 4.493227 4.466094 3.460758 3.826625 16 C 2.535858 2.686658 3.115063 2.948204 3.687027 17 C 3.631239 3.015498 2.694216 2.235134 2.636304 18 C 2.928122 3.842253 4.276898 3.688454 4.352906 19 O 3.058742 4.546281 5.240831 4.731391 5.462716 20 C 4.439797 4.227276 3.781779 2.751955 2.840651 21 O 5.571585 5.168375 4.435645 3.256144 2.934554 22 H 4.295392 3.171669 2.560314 2.472510 2.641389 23 H 2.395261 2.603943 3.396162 3.659066 4.457256 11 12 13 14 15 11 H 0.000000 12 H 1.726909 0.000000 13 H 2.316302 2.872257 0.000000 14 H 2.878193 2.272139 1.739777 0.000000 15 O 4.790643 5.447828 4.758698 5.401260 0.000000 16 C 2.645680 3.713850 3.277053 4.169345 2.294917 17 C 3.102090 4.087459 2.632407 3.741365 2.294442 18 C 3.979630 4.763449 4.598131 5.265922 1.389431 19 O 4.641554 5.336962 5.632130 6.186036 2.266043 20 C 4.488299 5.246306 3.857714 4.713114 1.392322 21 O 5.472615 6.154609 4.418683 5.242785 2.267565 22 H 3.083455 4.204476 2.078646 3.547197 3.295377 23 H 2.183363 3.538132 3.446311 4.412004 3.277468 16 17 18 19 20 16 C 0.000000 17 C 1.396690 0.000000 18 C 1.480785 2.323542 0.000000 19 O 2.437798 3.491600 1.192007 0.000000 20 C 2.321223 1.476743 2.295986 3.419887 0.000000 21 O 3.490259 2.435369 3.419772 4.474648 1.192559 22 H 2.198259 1.063659 3.333749 4.471598 2.236785 23 H 1.061169 2.209659 2.215428 2.816821 3.324999 21 22 23 21 O 0.000000 22 H 2.847828 0.000000 23 H 4.465441 2.670217 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901368 -0.819092 1.419817 2 1 0 -0.433828 -1.440155 2.157977 3 6 0 -0.863275 0.545638 1.547292 4 1 0 -0.356886 0.993424 2.379122 5 6 0 -1.277104 -1.365675 0.195633 6 1 0 -1.150819 -2.422306 0.047766 7 6 0 -2.325971 -0.684023 -0.665303 8 6 0 -2.309978 0.862502 -0.497185 9 6 0 -1.213923 1.318475 0.445571 10 1 0 -1.021248 2.375374 0.478098 11 1 0 -2.220782 -0.950201 -1.709047 12 1 0 -3.297011 -1.064211 -0.363333 13 1 0 -2.200340 1.352726 -1.461328 14 1 0 -3.261075 1.191359 -0.091793 15 8 0 1.993375 0.021843 0.351602 16 6 0 0.331247 -0.689479 -1.061902 17 6 0 0.320050 0.707166 -1.060765 18 6 0 1.463693 -1.130517 -0.215868 19 8 0 1.900743 -2.216337 0.009661 20 6 0 1.450007 1.165397 -0.227704 21 8 0 1.871248 2.258196 -0.002885 22 1 0 -0.147158 1.330593 -1.784938 23 1 0 -0.074046 -1.338596 -1.797065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239913 0.8937925 0.6778952 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3543526484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 -0.011125 0.019572 -0.000341 Ang= -2.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.606941329 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0020 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 -0.005139553 -0.014604165 0.005967740 2 1 0.000506459 -0.000902365 0.000562137 3 6 -0.009889467 0.014511483 0.007820651 4 1 0.000492881 0.000759635 0.000699185 5 6 -0.008060897 0.002400358 -0.006532857 6 1 0.001356877 -0.000180272 0.000549933 7 6 0.006436632 -0.000828619 0.005111867 8 6 0.000398532 0.002373810 0.004293221 9 6 -0.005486413 -0.001015640 -0.005619902 10 1 -0.000641678 -0.000601873 0.000157676 11 1 -0.000484007 -0.001710280 -0.002614683 12 1 0.001355244 0.001030139 -0.001398397 13 1 0.005111033 -0.001049106 -0.001009335 14 1 0.001290151 -0.000656990 -0.001141355 15 8 -0.001317310 -0.000678544 -0.004029003 16 6 0.011902392 0.010346207 0.000594257 17 6 0.013298692 -0.012741563 -0.003974750 18 6 -0.001084397 -0.000237969 0.000027830 19 8 0.000885070 0.000019040 0.000349793 20 6 0.001086746 0.002943358 0.002939671 21 8 -0.000410015 -0.000287742 -0.000570599 22 1 -0.004220432 0.001266872 -0.003255589 23 1 -0.007386540 -0.000155772 0.001072509 ------------------------------------------------------------------- Cartesian Forces: Max 0.014604165 RMS 0.004956438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035225478 RMS 0.006347356 Search for a saddle point. Step number 10 out of a maximum of 137 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 --- -0.28423 -0.01476 0.00526 0.01436 0.01744 Eigenvalues --- 0.01906 0.02016 0.02120 0.02351 0.02818 Eigenvalues --- 0.03123 0.03290 0.03414 0.03599 0.03943 Eigenvalues --- 0.05163 0.05857 0.06347 0.06911 0.07228 Eigenvalues --- 0.07818 0.08190 0.08540 0.09100 0.11125 Eigenvalues --- 0.11909 0.12835 0.14076 0.14334 0.14518 Eigenvalues --- 0.16129 0.17995 0.20490 0.20567 0.22856 Eigenvalues --- 0.23448 0.23776 0.24125 0.26864 0.28191 Eigenvalues --- 0.28795 0.29203 0.30056 0.33075 0.35996 Eigenvalues --- 0.36098 0.36627 0.36864 0.37530 0.38658 Eigenvalues --- 0.39594 0.39806 0.39831 0.39921 0.40045 Eigenvalues --- 0.43388 0.48829 0.51344 0.51713 0.53566 Eigenvalues --- 0.83662 1.01806 1.03627 Eigenvectors required to have negative eigenvalues: A25 A26 R2 R19 D28 1 -0.32799 -0.31358 -0.20462 0.19887 0.19636 D13 D9 D38 R3 D8 1 0.18966 0.18641 -0.17983 0.17819 -0.17776 RFO step: Lambda0=3.429061580D-03 Lambda=-1.67042809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.04993281 RMS(Int)= 0.00144793 Iteration 2 RMS(Cart)= 0.00167218 RMS(Int)= 0.00032052 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00032051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02580 0.00013 0.00000 0.00031 0.00031 2.02611 R2 2.59119 0.01403 0.00000 0.04477 0.04481 2.63600 R3 2.63110 -0.00885 0.00000 -0.03647 -0.03642 2.59468 R4 2.02552 -0.00005 0.00000 0.00015 0.00015 2.02567 R5 2.62803 -0.01031 0.00000 -0.03958 -0.03959 2.58844 R6 2.03028 -0.00004 0.00000 -0.00056 -0.00056 2.02972 R7 2.86964 -0.00164 0.00000 -0.00434 -0.00438 2.86525 R8 2.93988 0.00176 0.00000 0.02073 0.02111 2.96099 R9 2.04520 -0.00573 0.00000 0.00957 0.00968 2.05488 R10 2.05159 0.00005 0.00000 -0.00114 -0.00114 2.05045 R11 2.86469 -0.00254 0.00000 -0.00859 -0.00857 2.85612 R12 2.05443 -0.01214 0.00000 -0.00712 -0.00692 2.04751 R13 2.05022 0.00032 0.00000 0.00190 0.00190 2.05213 R14 2.03110 -0.00051 0.00000 -0.00222 -0.00222 2.02887 R15 4.12596 -0.00232 0.00000 0.17988 0.17982 4.30577 R16 3.92807 -0.00168 0.00000 0.18353 0.18365 4.11172 R17 2.62564 0.00038 0.00000 0.00483 0.00460 2.63024 R18 2.63111 0.00137 0.00000 0.01004 0.00982 2.64093 R19 2.63936 -0.01065 0.00000 -0.05823 -0.05838 2.58098 R20 2.79828 0.00160 0.00000 -0.00075 -0.00070 2.79757 R21 2.00532 0.00486 0.00000 -0.00203 -0.00236 2.00296 R22 2.79064 0.00085 0.00000 -0.00409 -0.00397 2.78667 R23 2.01002 0.00442 0.00000 -0.00499 -0.00518 2.00485 R24 2.25257 -0.00021 0.00000 0.00004 0.00004 2.25261 R25 2.25361 -0.00004 0.00000 -0.00006 -0.00006 2.25355 A1 2.09495 0.00096 0.00000 -0.00702 -0.00712 2.08783 A2 2.08943 -0.00101 0.00000 0.00107 0.00090 2.09032 A3 2.07140 0.00021 0.00000 0.00151 0.00162 2.07302 A4 2.09563 -0.00007 0.00000 -0.01036 -0.01043 2.08520 A5 2.06286 0.00227 0.00000 0.00928 0.00939 2.07225 A6 2.09643 -0.00176 0.00000 -0.00060 -0.00064 2.09579 A7 2.06619 0.00180 0.00000 0.00947 0.00929 2.07547 A8 2.10442 -0.00273 0.00000 -0.00222 -0.00234 2.10209 A9 2.03156 0.00096 0.00000 0.00425 0.00415 2.03571 A10 1.95829 0.00196 0.00000 0.00106 0.00111 1.95939 A11 1.94898 -0.01197 0.00000 0.00147 0.00139 1.95037 A12 1.87853 0.00527 0.00000 -0.01069 -0.01072 1.86781 A13 1.92592 0.00484 0.00000 0.01042 0.01059 1.93651 A14 1.90420 -0.00454 0.00000 -0.01533 -0.01563 1.88856 A15 1.84320 0.00467 0.00000 0.01256 0.01254 1.85574 A16 1.95374 0.00196 0.00000 0.00538 0.00526 1.95899 A17 1.93206 0.00677 0.00000 0.02530 0.02538 1.95745 A18 1.90995 -0.00499 0.00000 -0.02314 -0.02349 1.88646 A19 1.92089 -0.01353 0.00000 0.00853 0.00799 1.92888 A20 1.88629 0.00621 0.00000 -0.01148 -0.01143 1.87486 A21 1.85782 0.00368 0.00000 -0.00645 -0.00631 1.85152 A22 2.10345 -0.00278 0.00000 -0.00610 -0.00616 2.09730 A23 2.06836 0.00173 0.00000 0.00916 0.00907 2.07743 A24 2.03109 0.00131 0.00000 0.00588 0.00578 2.03687 A25 1.74994 -0.03277 0.00000 -0.03360 -0.03320 1.71675 A26 1.80583 -0.03523 0.00000 -0.08106 -0.08000 1.72584 A27 1.94173 -0.00361 0.00000 -0.01519 -0.01584 1.92589 A28 1.87916 0.00021 0.00000 0.00437 0.00414 1.88330 A29 2.22583 0.00093 0.00000 0.02349 0.02268 2.24851 A30 2.10101 -0.00205 0.00000 -0.00508 -0.00577 2.09523 A31 1.88033 0.00205 0.00000 0.01420 0.01394 1.89427 A32 2.20070 -0.00014 0.00000 0.02851 0.02795 2.22864 A33 2.13921 -0.00298 0.00000 -0.02161 -0.02264 2.11658 A34 1.85237 0.00121 0.00000 -0.00399 -0.00430 1.84807 A35 2.13939 -0.00026 0.00000 0.00378 0.00384 2.14322 A36 2.29136 -0.00094 0.00000 0.00045 0.00051 2.29186 A37 1.85300 0.00016 0.00000 -0.01001 -0.01023 1.84277 A38 2.13689 -0.00075 0.00000 0.00225 0.00217 2.13906 A39 2.29290 0.00062 0.00000 0.00853 0.00845 2.30135 A40 1.91146 -0.00466 0.00000 0.02711 0.02748 1.93894 A41 1.81191 -0.00472 0.00000 -0.01306 -0.01326 1.79864 D1 0.01176 -0.00017 0.00000 -0.00299 -0.00291 0.00885 D2 2.90054 0.00149 0.00000 -0.01038 -0.01021 2.89033 D3 -2.87982 -0.00072 0.00000 0.01673 0.01670 -2.86311 D4 0.00897 0.00093 0.00000 0.00935 0.00940 0.01837 D5 0.07552 -0.00021 0.00000 -0.00475 -0.00468 0.07084 D6 2.78059 0.00013 0.00000 0.02570 0.02584 2.80643 D7 2.96790 0.00063 0.00000 -0.02560 -0.02549 2.94241 D8 -0.61021 0.00097 0.00000 0.00485 0.00503 -0.60519 D9 0.62170 -0.00205 0.00000 -0.01423 -0.01427 0.60743 D10 -2.95464 -0.00104 0.00000 0.01019 0.01018 -2.94445 D11 -2.77282 -0.00014 0.00000 -0.02308 -0.02306 -2.79588 D12 -0.06597 0.00087 0.00000 0.00134 0.00139 -0.06459 D13 0.54840 -0.00139 0.00000 -0.01580 -0.01583 0.53257 D14 2.72115 -0.00269 0.00000 -0.00007 0.00016 2.72131 D15 -1.54669 -0.00042 0.00000 0.00953 0.00965 -1.53704 D16 -3.02143 -0.00084 0.00000 0.01537 0.01530 -3.00613 D17 -0.84868 -0.00213 0.00000 0.03109 0.03129 -0.81739 D18 1.16666 0.00014 0.00000 0.04069 0.04078 1.20744 D19 0.03888 0.00063 0.00000 0.01159 0.01157 0.05046 D20 2.18904 -0.01053 0.00000 0.04491 0.04523 2.23427 D21 -2.05186 -0.00507 0.00000 0.03796 0.03787 -2.01399 D22 -2.14658 0.01117 0.00000 0.00093 0.00074 -2.14584 D23 0.00357 0.00000 0.00000 0.03425 0.03440 0.03797 D24 2.04586 0.00547 0.00000 0.02730 0.02703 2.07290 D25 2.11897 0.00544 0.00000 -0.01121 -0.01118 2.10780 D26 -2.01406 -0.00573 0.00000 0.02211 0.02248 -1.99158 D27 0.02823 -0.00026 0.00000 0.01515 0.01512 0.04335 D28 -0.50139 0.01060 0.00000 0.00514 0.00558 -0.49581 D29 1.68936 0.00797 0.00000 0.01546 0.01616 1.70551 D30 -2.53827 0.00772 0.00000 0.00977 0.01029 -2.52798 D31 -0.61211 0.00123 0.00000 0.00385 0.00405 -0.60806 D32 2.95534 0.00011 0.00000 -0.02093 -0.02073 2.93462 D33 -2.76857 0.00094 0.00000 -0.03873 -0.03890 -2.80747 D34 0.79889 -0.00018 0.00000 -0.06352 -0.06368 0.73520 D35 1.49244 0.00035 0.00000 -0.02916 -0.02921 1.46323 D36 -1.22329 -0.00077 0.00000 -0.05395 -0.05399 -1.27728 D37 -1.46113 -0.00986 0.00000 0.00771 0.00665 -1.45448 D38 0.70791 -0.01218 0.00000 0.03831 0.03790 0.74580 D39 2.74793 -0.00975 0.00000 0.02552 0.02495 2.77287 D40 -0.53092 0.01472 0.00000 -0.01903 -0.01859 -0.54951 D41 0.18129 -0.00351 0.00000 -0.01064 -0.01120 0.17009 D42 -0.17558 0.00027 0.00000 -0.05103 -0.05110 -0.22668 D43 2.97745 0.00012 0.00000 -0.07016 -0.07012 2.90733 D44 0.18168 -0.00030 0.00000 0.05073 0.05063 0.23231 D45 -2.98710 0.00077 0.00000 0.07679 0.07673 -2.91037 D46 0.00981 0.00014 0.00000 0.00060 0.00058 0.01039 D47 2.78190 -0.00345 0.00000 0.05435 0.05542 2.83731 D48 -2.71389 0.00305 0.00000 -0.05558 -0.05629 -2.77018 D49 0.05820 -0.00054 0.00000 -0.00183 -0.00146 0.05674 D50 0.09755 0.00006 0.00000 0.03110 0.03155 0.12910 D51 -3.05687 0.00024 0.00000 0.05258 0.05286 -3.00401 D52 2.85683 -0.00180 0.00000 0.09043 0.09035 2.94719 D53 -0.29759 -0.00162 0.00000 0.11191 0.11167 -0.18592 D54 -1.12613 -0.00716 0.00000 0.02891 0.02921 -1.09692 D55 2.48026 -0.00452 0.00000 -0.03672 -0.03679 2.44347 D56 -0.11346 -0.00024 0.00000 -0.03159 -0.03191 -0.14536 D57 3.05872 -0.00142 0.00000 -0.06072 -0.06125 2.99746 D58 -2.90143 0.00252 0.00000 -0.09559 -0.09491 -2.99634 D59 0.27075 0.00134 0.00000 -0.12473 -0.12426 0.14649 D60 1.33475 0.00827 0.00000 0.02094 0.02112 1.35587 D61 -2.22730 0.00526 0.00000 0.09120 0.09111 -2.13619 Item Value Threshold Converged? Maximum Force 0.035225 0.000450 NO RMS Force 0.006347 0.000300 NO Maximum Displacement 0.258190 0.001800 NO RMS Displacement 0.049912 0.001200 NO Predicted change in Energy=-4.698132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.796854 -0.698786 -0.713470 2 1 0 2.073202 -1.220190 -1.608633 3 6 0 1.782500 0.696022 -0.704480 4 1 0 2.040405 1.231875 -1.596329 5 6 0 1.159766 -1.372866 0.298951 6 1 0 1.007297 -2.431675 0.202379 7 6 0 1.145024 -0.809532 1.706567 8 6 0 1.181255 0.756883 1.719547 9 6 0 1.151864 1.341375 0.326059 10 1 0 0.976439 2.397817 0.249582 11 1 0 0.301317 -1.183768 2.281493 12 1 0 2.038252 -1.173436 2.203614 13 1 0 0.388106 1.178905 2.325161 14 1 0 2.112324 1.068736 2.183360 15 8 0 -0.713035 0.132882 -2.234810 16 6 0 -0.874760 -0.785293 -0.140109 17 6 0 -0.933163 0.572061 -0.000190 18 6 0 -0.842960 -1.092652 -1.587913 19 8 0 -0.915034 -2.127915 -2.174403 20 6 0 -0.955480 1.181169 -1.342971 21 8 0 -1.130160 2.304031 -1.704619 22 1 0 -1.219199 1.123816 0.859636 23 1 0 -1.144487 -1.537404 0.556317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072169 0.000000 3 C 1.394911 2.138660 0.000000 4 H 2.136869 2.452315 1.071937 0.000000 5 C 1.373048 2.120507 2.382219 3.339503 0.000000 6 H 2.113074 2.425616 3.347509 4.210019 1.074081 7 C 2.508730 3.467088 2.913111 3.984742 1.516227 8 C 2.901294 3.972552 2.498221 3.458148 2.560153 9 C 2.378842 3.339687 1.369742 2.120629 2.714388 10 H 3.345071 4.212579 2.110941 2.428751 3.775459 11 H 3.382550 4.274808 3.826689 4.888482 2.168678 12 H 2.965291 3.812694 3.466597 4.497232 2.106953 13 H 3.839736 4.906113 3.369902 4.255700 3.348510 14 H 3.408120 4.429438 2.930412 3.783891 3.227969 15 O 3.050523 3.160067 2.981062 3.032635 3.492078 16 C 2.733815 3.322075 3.094162 3.832457 2.162709 17 C 3.094643 3.851946 2.808241 3.438767 2.872730 18 C 2.808629 2.919024 3.297400 3.703686 2.765807 19 O 3.395743 3.173897 4.172767 4.511870 3.315475 20 C 3.392026 3.874276 2.852993 3.007006 3.700441 21 O 4.308909 4.763495 3.474127 3.348691 4.772591 22 H 3.859159 4.735675 3.411695 4.082702 3.493889 23 H 3.311665 3.891164 3.891664 4.737755 2.324412 6 7 8 9 10 6 H 0.000000 7 C 2.216505 0.000000 8 C 3.535387 1.566888 0.000000 9 C 3.777844 2.555827 1.511392 0.000000 10 H 4.829820 3.526799 2.212558 1.073634 0.000000 11 H 2.525548 1.087398 2.203679 3.305073 4.172793 12 H 2.578948 1.085052 2.166771 3.261161 4.207081 13 H 4.233897 2.215732 1.083493 2.146191 2.477885 14 H 4.171120 2.165848 1.085939 2.108644 2.606949 15 O 3.934004 4.458136 4.428844 3.390628 3.762507 16 C 2.523888 2.736846 3.172354 2.974430 3.702834 17 C 3.581738 3.023355 2.731743 2.246246 2.653743 18 C 2.901996 3.858217 4.296222 3.683355 4.343958 19 O 3.071925 4.587363 5.280089 4.749774 5.471345 20 C 4.392407 4.204127 3.758281 2.692996 2.783661 21 O 5.534643 5.148488 4.411488 3.202811 2.874971 22 H 4.246266 3.169333 2.576096 2.440077 2.610760 23 H 2.356940 2.663594 3.467843 3.689664 4.480890 11 12 13 14 15 11 H 0.000000 12 H 1.738710 0.000000 13 H 2.364670 2.875980 0.000000 14 H 2.891912 2.243487 1.733544 0.000000 15 O 4.812429 5.382904 4.806248 5.327167 0.000000 16 C 2.721414 3.758900 3.395653 4.214096 2.292809 17 C 3.132563 4.090577 2.742493 3.780154 2.287983 18 C 4.036085 4.762729 4.689099 5.256216 1.391865 19 O 4.714439 5.366560 5.734048 6.194641 2.270607 20 C 4.506573 5.204312 3.906459 4.675368 1.397520 21 O 5.486617 6.116036 4.450862 5.211145 2.273540 22 H 3.107827 4.206498 2.175828 3.585293 3.288426 23 H 2.278517 3.602206 3.585524 4.477282 3.281219 16 17 18 19 20 16 C 0.000000 17 C 1.365796 0.000000 18 C 1.480411 2.302232 0.000000 19 O 2.437747 3.466613 1.192030 0.000000 20 C 2.306591 1.474643 2.289742 3.412177 0.000000 21 O 3.472297 2.437952 3.410800 4.461964 1.192528 22 H 2.182389 1.060919 3.323369 4.457764 2.219079 23 H 1.059921 2.191848 2.210531 2.803245 3.321695 21 22 23 21 O 0.000000 22 H 2.824224 0.000000 23 H 4.457427 2.679491 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810003 -0.830272 1.386743 2 1 0 -0.270542 -1.420200 2.101245 3 6 0 -0.802957 0.560416 1.494975 4 1 0 -0.250771 1.024939 2.287665 5 6 0 -1.227330 -1.399452 0.208977 6 1 0 -1.061984 -2.449084 0.052188 7 6 0 -2.332373 -0.756180 -0.605900 8 6 0 -2.358642 0.802178 -0.444742 9 6 0 -1.233445 1.305949 0.429587 10 1 0 -1.061812 2.365773 0.432077 11 1 0 -2.275728 -1.037763 -1.654678 12 1 0 -3.272122 -1.151325 -0.234320 13 1 0 -2.354032 1.311936 -1.400819 14 1 0 -3.292457 1.075546 0.037462 15 8 0 1.928731 0.082760 0.401148 16 6 0 0.362617 -0.699766 -1.079363 17 6 0 0.292529 0.664198 -1.088696 18 6 0 1.490134 -1.091587 -0.203692 19 8 0 1.995091 -2.151553 0.002281 20 6 0 1.373302 1.194925 -0.237326 21 8 0 1.770876 2.304401 -0.055336 22 1 0 -0.212890 1.282982 -1.786698 23 1 0 -0.028241 -1.390135 -1.782252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375302 0.9096179 0.6836855 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.3073964018 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.005986 -0.007446 -0.015753 Ang= 2.11 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607651515 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0018 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 0.000348947 -0.000184769 0.000059771 2 1 0.000667246 0.000070037 0.000157286 3 6 -0.001176515 -0.000214033 -0.000393367 4 1 0.000426427 -0.000130389 0.000103088 5 6 0.001042101 -0.002488820 -0.001147330 6 1 0.002246847 -0.000596270 0.000808861 7 6 -0.000441521 0.002911519 0.005128012 8 6 0.003430368 -0.001827230 0.004545363 9 6 0.002391050 -0.000035933 0.000485764 10 1 -0.001308043 0.000054193 -0.000073456 11 1 0.001896537 0.000444702 -0.003787620 12 1 -0.000079182 -0.000204432 -0.000425235 13 1 0.000362167 -0.002864539 -0.000412025 14 1 0.000179391 0.000457778 -0.001176356 15 8 -0.004084495 -0.000568826 -0.002879221 16 6 0.005957890 -0.002044786 -0.001386895 17 6 0.001303990 0.007118955 -0.001126092 18 6 -0.002501342 -0.000335908 -0.001960507 19 8 0.002637944 0.000334159 0.000754664 20 6 -0.002515776 0.000461640 -0.000556706 21 8 0.001879700 -0.000633886 0.000181259 22 1 -0.005565023 0.000220381 0.000175113 23 1 -0.007098708 0.000056459 0.002925628 ------------------------------------------------------------------- Cartesian Forces: Max 0.007118955 RMS 0.002294338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013887116 RMS 0.002533189 Search for a saddle point. Step number 11 out of a maximum of 137 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 --- -0.30085 0.00508 0.00606 0.01471 0.01745 Eigenvalues --- 0.01917 0.02081 0.02129 0.02467 0.02805 Eigenvalues --- 0.03213 0.03271 0.03479 0.03600 0.03976 Eigenvalues --- 0.05102 0.05848 0.06328 0.06893 0.07241 Eigenvalues --- 0.07769 0.08178 0.08494 0.09065 0.11058 Eigenvalues --- 0.11912 0.12830 0.14074 0.14377 0.14514 Eigenvalues --- 0.16175 0.18027 0.20489 0.20553 0.23215 Eigenvalues --- 0.23376 0.23912 0.24484 0.26797 0.28173 Eigenvalues --- 0.28736 0.29091 0.30028 0.33248 0.35983 Eigenvalues --- 0.36104 0.36515 0.36868 0.37456 0.38581 Eigenvalues --- 0.39583 0.39807 0.39831 0.39921 0.40040 Eigenvalues --- 0.43449 0.48781 0.51238 0.51729 0.53564 Eigenvalues --- 0.88373 1.01812 1.03682 Eigenvectors required to have negative eigenvalues: A25 A26 R2 R19 D28 1 0.30959 0.27761 0.20796 -0.20228 -0.19422 D38 D13 R3 D48 D9 1 0.19225 -0.18416 -0.18056 -0.18011 -0.17972 RFO step: Lambda0=4.039503727D-04 Lambda=-3.15117301D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03822242 RMS(Int)= 0.00089945 Iteration 2 RMS(Cart)= 0.00130442 RMS(Int)= 0.00023997 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00023997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02611 0.00001 0.00000 -0.00001 -0.00001 2.02609 R2 2.63600 0.00016 0.00000 -0.01244 -0.01246 2.62354 R3 2.59468 -0.00037 0.00000 0.00940 0.00938 2.60407 R4 2.02567 -0.00005 0.00000 -0.00006 -0.00006 2.02561 R5 2.58844 0.00081 0.00000 0.01185 0.01185 2.60028 R6 2.02972 0.00020 0.00000 0.00008 0.00008 2.02980 R7 2.86525 0.00074 0.00000 0.00869 0.00872 2.87397 R8 2.96099 -0.00239 0.00000 -0.01613 -0.01618 2.94481 R9 2.05488 -0.00115 0.00000 -0.00579 -0.00576 2.04912 R10 2.05045 -0.00019 0.00000 0.00153 0.00153 2.05198 R11 2.85612 0.00022 0.00000 0.00662 0.00660 2.86272 R12 2.04751 0.00145 0.00000 -0.00466 -0.00475 2.04276 R13 2.05213 -0.00022 0.00000 -0.00178 -0.00178 2.05035 R14 2.02887 0.00027 0.00000 0.00064 0.00064 2.02952 R15 4.30577 0.00400 0.00000 0.01052 0.01043 4.31620 R16 4.11172 0.00515 0.00000 0.02931 0.02939 4.14111 R17 2.63024 0.00115 0.00000 0.00303 0.00301 2.63326 R18 2.64093 0.00207 0.00000 -0.00028 -0.00031 2.64062 R19 2.58098 0.00324 0.00000 0.02368 0.02379 2.60477 R20 2.79757 0.00182 0.00000 0.00257 0.00256 2.80014 R21 2.00296 0.00493 0.00000 0.00343 0.00340 2.00636 R22 2.78667 0.00145 0.00000 0.00770 0.00772 2.79440 R23 2.00485 0.00124 0.00000 0.00253 0.00266 2.00750 R24 2.25261 -0.00082 0.00000 -0.00092 -0.00092 2.25169 R25 2.25355 -0.00093 0.00000 -0.00120 -0.00120 2.25235 A1 2.08783 0.00033 0.00000 0.00034 0.00035 2.08818 A2 2.09032 0.00048 0.00000 0.00175 0.00180 2.09212 A3 2.07302 -0.00087 0.00000 -0.00002 -0.00013 2.07289 A4 2.08520 -0.00060 0.00000 0.00068 0.00068 2.08588 A5 2.07225 0.00063 0.00000 0.00125 0.00115 2.07340 A6 2.09579 0.00012 0.00000 0.00157 0.00157 2.09736 A7 2.07547 0.00077 0.00000 0.00187 0.00188 2.07735 A8 2.10209 -0.00085 0.00000 -0.00080 -0.00081 2.10128 A9 2.03571 -0.00026 0.00000 -0.00527 -0.00534 2.03037 A10 1.95939 0.00174 0.00000 0.00398 0.00380 1.96320 A11 1.95037 0.00214 0.00000 0.00330 0.00321 1.95358 A12 1.86781 -0.00323 0.00000 -0.00956 -0.00962 1.85818 A13 1.93651 -0.00300 0.00000 0.01168 0.01149 1.94800 A14 1.88856 0.00161 0.00000 0.00009 0.00033 1.88890 A15 1.85574 0.00067 0.00000 -0.01139 -0.01128 1.84446 A16 1.95899 -0.00106 0.00000 -0.00042 -0.00053 1.95846 A17 1.95745 -0.00139 0.00000 0.00064 0.00035 1.95780 A18 1.88646 0.00166 0.00000 0.00906 0.00928 1.89575 A19 1.92888 0.00218 0.00000 -0.01017 -0.01000 1.91888 A20 1.87486 -0.00107 0.00000 -0.00132 -0.00141 1.87345 A21 1.85152 -0.00027 0.00000 0.00288 0.00289 1.85441 A22 2.09730 -0.00029 0.00000 -0.00195 -0.00195 2.09534 A23 2.07743 0.00037 0.00000 0.00099 0.00100 2.07844 A24 2.03687 -0.00009 0.00000 0.00205 0.00204 2.03891 A25 1.71675 0.01336 0.00000 0.01990 0.01889 1.73563 A26 1.72584 0.01389 0.00000 0.01051 0.01047 1.73630 A27 1.92589 0.00007 0.00000 0.00439 0.00423 1.93012 A28 1.88330 -0.00015 0.00000 0.00049 0.00043 1.88373 A29 2.24851 -0.00185 0.00000 -0.01180 -0.01215 2.23636 A30 2.09523 0.00162 0.00000 0.00128 0.00132 2.09656 A31 1.89427 -0.00041 0.00000 -0.00732 -0.00739 1.88688 A32 2.22864 -0.00325 0.00000 -0.01693 -0.01706 2.21159 A33 2.11658 0.00340 0.00000 0.01396 0.01355 2.13013 A34 1.84807 0.00037 0.00000 0.00325 0.00314 1.85121 A35 2.14322 0.00014 0.00000 -0.00276 -0.00271 2.14052 A36 2.29186 -0.00050 0.00000 -0.00046 -0.00041 2.29145 A37 1.84277 0.00046 0.00000 0.00629 0.00625 1.84902 A38 2.13906 -0.00048 0.00000 -0.00222 -0.00220 2.13686 A39 2.30135 0.00002 0.00000 -0.00407 -0.00405 2.29730 A40 1.93894 0.00251 0.00000 -0.02724 -0.02713 1.91180 A41 1.79864 0.00376 0.00000 0.00787 0.00635 1.80499 D1 0.00885 0.00027 0.00000 0.01204 0.01200 0.02085 D2 2.89033 0.00090 0.00000 0.02721 0.02711 2.91744 D3 -2.86311 0.00045 0.00000 0.00323 0.00326 -2.85985 D4 0.01837 0.00108 0.00000 0.01840 0.01837 0.03674 D5 0.07084 0.00054 0.00000 0.00202 0.00197 0.07281 D6 2.80643 -0.00046 0.00000 -0.01081 -0.01089 2.79554 D7 2.94241 0.00033 0.00000 0.01061 0.01050 2.95291 D8 -0.60519 -0.00066 0.00000 -0.00222 -0.00235 -0.60754 D9 0.60743 0.00026 0.00000 -0.00995 -0.00989 0.59754 D10 -2.94445 0.00021 0.00000 -0.00648 -0.00642 -2.95088 D11 -2.79588 0.00079 0.00000 0.00518 0.00518 -2.79070 D12 -0.06459 0.00073 0.00000 0.00865 0.00865 -0.05594 D13 0.53257 0.00012 0.00000 -0.02020 -0.02015 0.51242 D14 2.72131 -0.00083 0.00000 0.00106 0.00086 2.72217 D15 -1.53704 -0.00080 0.00000 -0.01654 -0.01663 -1.55367 D16 -3.00613 -0.00062 0.00000 -0.03117 -0.03109 -3.03722 D17 -0.81739 -0.00157 0.00000 -0.00991 -0.01008 -0.82747 D18 1.20744 -0.00154 0.00000 -0.02751 -0.02757 1.17987 D19 0.05046 0.00095 0.00000 0.02611 0.02611 0.07657 D20 2.23427 0.00193 0.00000 0.01270 0.01265 2.24692 D21 -2.01399 0.00184 0.00000 0.02218 0.02219 -1.99180 D22 -2.14584 -0.00088 0.00000 0.00955 0.00967 -2.13617 D23 0.03797 0.00010 0.00000 -0.00386 -0.00379 0.03418 D24 2.07290 0.00001 0.00000 0.00562 0.00575 2.07865 D25 2.10780 -0.00097 0.00000 0.01674 0.01671 2.12451 D26 -1.99158 0.00001 0.00000 0.00333 0.00325 -1.98833 D27 0.04335 -0.00008 0.00000 0.01281 0.01280 0.05615 D28 -0.49581 -0.00725 0.00000 -0.07463 -0.07500 -0.57081 D29 1.70551 -0.00563 0.00000 -0.05782 -0.05836 1.64715 D30 -2.52798 -0.00491 0.00000 -0.05818 -0.05856 -2.58654 D31 -0.60806 -0.00095 0.00000 -0.01369 -0.01380 -0.62186 D32 2.93462 -0.00100 0.00000 -0.01687 -0.01699 2.91763 D33 -2.80747 0.00000 0.00000 -0.00631 -0.00617 -2.81364 D34 0.73520 -0.00005 0.00000 -0.00949 -0.00936 0.72585 D35 1.46323 -0.00021 0.00000 -0.00366 -0.00362 1.45961 D36 -1.27728 -0.00027 0.00000 -0.00684 -0.00681 -1.28408 D37 -1.45448 0.00199 0.00000 -0.04717 -0.04663 -1.50111 D38 0.74580 0.00122 0.00000 -0.05513 -0.05475 0.69105 D39 2.77287 0.00090 0.00000 -0.06022 -0.05985 2.71303 D40 -0.54951 -0.00363 0.00000 0.09025 0.09042 -0.45909 D41 0.17009 -0.00065 0.00000 0.04050 0.04019 0.21028 D42 -0.22668 0.00119 0.00000 0.02740 0.02738 -0.19931 D43 2.90733 0.00142 0.00000 0.03083 0.03089 2.93822 D44 0.23231 -0.00125 0.00000 -0.02519 -0.02523 0.20709 D45 -2.91037 -0.00077 0.00000 -0.02557 -0.02550 -2.93587 D46 0.01039 -0.00017 0.00000 0.00292 0.00285 0.01324 D47 2.83731 -0.00035 0.00000 -0.03007 -0.02966 2.80765 D48 -2.77018 0.00058 0.00000 0.03310 0.03256 -2.73762 D49 0.05674 0.00041 0.00000 0.00011 0.00005 0.05679 D50 0.12910 -0.00059 0.00000 -0.01874 -0.01863 0.11047 D51 -3.00401 -0.00085 0.00000 -0.02256 -0.02256 -3.02657 D52 2.94719 -0.00207 0.00000 -0.04897 -0.04881 2.89838 D53 -0.18592 -0.00233 0.00000 -0.05279 -0.05274 -0.23866 D54 -1.09692 0.00075 0.00000 -0.07431 -0.07390 -1.17082 D55 2.44347 0.00201 0.00000 -0.04039 -0.04040 2.40307 D56 -0.14536 0.00090 0.00000 0.01354 0.01357 -0.13179 D57 2.99746 0.00036 0.00000 0.01397 0.01388 3.01134 D58 -2.99634 0.00243 0.00000 0.05030 0.05057 -2.94576 D59 0.14649 0.00189 0.00000 0.05073 0.05088 0.19737 D60 1.35587 -0.00510 0.00000 -0.02519 -0.02586 1.33001 D61 -2.13619 -0.00611 0.00000 -0.06623 -0.06686 -2.20304 Item Value Threshold Converged? Maximum Force 0.013887 0.000450 NO RMS Force 0.002533 0.000300 NO Maximum Displacement 0.154551 0.001800 NO RMS Displacement 0.038449 0.001200 NO Predicted change in Energy=-1.481959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829314 -0.691254 -0.714802 2 1 0 2.138433 -1.202214 -1.605250 3 6 0 1.772469 0.695856 -0.703685 4 1 0 2.020018 1.241612 -1.592423 5 6 0 1.200399 -1.388874 0.293522 6 1 0 1.089082 -2.453111 0.199986 7 6 0 1.157049 -0.827652 1.706358 8 6 0 1.177173 0.730374 1.729549 9 6 0 1.127984 1.324515 0.336906 10 1 0 0.924999 2.376737 0.265862 11 1 0 0.323203 -1.224801 2.274502 12 1 0 2.051032 -1.186344 2.207585 13 1 0 0.379530 1.139743 2.333456 14 1 0 2.104177 1.058035 2.188372 15 8 0 -0.756073 0.118913 -2.249894 16 6 0 -0.890831 -0.753393 -0.128301 17 6 0 -0.925170 0.619896 -0.015013 18 6 0 -0.876628 -1.091892 -1.570818 19 8 0 -0.951284 -2.139628 -2.133357 20 6 0 -0.952397 1.193008 -1.377895 21 8 0 -1.100486 2.310910 -1.763873 22 1 0 -1.221647 1.179571 0.837864 23 1 0 -1.194023 -1.477950 0.586084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072163 0.000000 3 C 1.388319 2.132937 0.000000 4 H 2.131328 2.446727 1.071907 0.000000 5 C 1.378014 2.126049 2.380711 3.338865 0.000000 6 H 2.118706 2.434082 3.346585 4.210742 1.074123 7 C 2.516457 3.474213 2.916869 3.988549 1.520840 8 C 2.901924 3.972380 2.505234 3.465148 2.560063 9 C 2.379344 3.343253 1.376010 2.127183 2.714702 10 H 3.345454 4.216916 2.117449 2.437376 3.775770 11 H 3.389540 4.283462 3.828694 4.890346 2.172712 12 H 2.972309 3.813870 3.477898 4.509545 2.104337 13 H 3.840091 4.908351 3.370688 4.256067 3.350979 14 H 3.400585 4.416047 2.933462 3.786185 3.224071 15 O 3.114017 3.246400 3.019462 3.065845 3.545444 16 C 2.783349 3.399891 3.086188 3.820568 2.225986 17 C 3.129856 3.903153 2.785192 3.398365 2.940816 18 C 2.866251 3.017276 3.311446 3.719714 2.806778 19 O 3.441193 3.271696 4.183630 4.533655 3.329131 20 C 3.424625 3.916889 2.850721 2.980543 3.754235 21 O 4.324033 4.780983 3.462118 3.303080 4.818231 22 H 3.901169 4.788721 3.402217 4.051979 3.572048 23 H 3.384044 3.997904 3.897308 4.740461 2.413873 6 7 8 9 10 6 H 0.000000 7 C 2.217181 0.000000 8 C 3.532973 1.558328 0.000000 9 C 3.780306 2.551091 1.514886 0.000000 10 H 4.833083 3.520935 2.217315 1.073975 0.000000 11 H 2.529611 1.084350 2.202032 3.301661 4.167478 12 H 2.561347 1.085861 2.160082 3.264334 4.211151 13 H 4.238367 2.206452 1.080982 2.140218 2.470351 14 H 4.160798 2.164533 1.084996 2.109951 2.612562 15 O 4.002726 4.495325 4.466239 3.419749 3.775288 16 C 2.629993 2.750508 3.151160 2.934235 3.640099 17 C 3.680599 3.064988 2.734145 2.199040 2.566809 18 C 2.975345 3.865947 4.293154 3.673813 4.318639 19 O 3.115422 4.572719 5.262061 4.735593 5.447407 20 C 4.466713 4.247993 3.795433 2.699226 2.761841 21 O 5.598824 5.195145 4.459801 3.217503 2.868231 22 H 4.352324 3.231318 2.598311 2.406810 2.523585 23 H 2.512484 2.684295 3.436100 3.647961 4.410376 11 12 13 14 15 11 H 0.000000 12 H 1.729551 0.000000 13 H 2.365949 2.867132 0.000000 14 H 2.896658 2.245091 1.732667 0.000000 15 O 4.841546 5.427030 4.831023 5.362946 0.000000 16 C 2.733051 3.781318 3.355298 4.197418 2.297876 17 C 3.194249 4.130403 2.736382 3.771448 2.296578 18 C 4.030353 4.780841 4.669205 5.257271 1.393459 19 O 4.678723 5.363434 5.698926 6.183707 2.269954 20 C 4.562123 5.247625 3.943474 4.698843 1.397357 21 O 5.553073 6.159166 4.511117 5.240210 2.271494 22 H 3.198671 4.264284 2.191380 3.591622 3.297878 23 H 2.284036 3.639324 3.518763 4.458326 3.283982 16 17 18 19 20 16 C 0.000000 17 C 1.378382 0.000000 18 C 1.481769 2.313677 0.000000 19 O 2.438350 3.478942 1.191543 0.000000 20 C 2.313818 1.478731 2.294282 3.417190 0.000000 21 O 3.479799 2.439010 3.415617 4.468340 1.191895 22 H 2.186153 1.062325 3.328713 4.462995 2.232098 23 H 1.061722 2.198763 2.214047 2.809288 3.324096 21 22 23 21 O 0.000000 22 H 2.839655 0.000000 23 H 4.459429 2.669564 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865146 -0.781895 1.419819 2 1 0 -0.371513 -1.371256 2.167157 3 6 0 -0.789867 0.603192 1.477261 4 1 0 -0.222336 1.069225 2.258096 5 6 0 -1.297902 -1.374744 0.253554 6 1 0 -1.193447 -2.437659 0.139359 7 6 0 -2.364761 -0.706220 -0.599583 8 6 0 -2.340254 0.846963 -0.475449 9 6 0 -1.191534 1.334771 0.383250 10 1 0 -0.973546 2.385847 0.349434 11 1 0 -2.314051 -1.024993 -1.634777 12 1 0 -3.321893 -1.061424 -0.229688 13 1 0 -2.311426 1.332972 -1.440585 14 1 0 -3.259969 1.170996 0.000306 15 8 0 1.962243 0.012512 0.384496 16 6 0 0.342292 -0.689473 -1.086289 17 6 0 0.322734 0.688722 -1.074620 18 6 0 1.458339 -1.137189 -0.220479 19 8 0 1.910437 -2.220875 -0.017984 20 6 0 1.433758 1.156961 -0.218453 21 8 0 1.868512 2.247263 -0.011468 22 1 0 -0.147337 1.323244 -1.785217 23 1 0 -0.059974 -1.344683 -1.818502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342496 0.8989749 0.6772990 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.7059697410 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.001157 0.001537 0.016470 Ang= 1.90 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.608907343 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0019 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 -0.004038639 -0.005143024 0.002466938 2 1 -0.000040211 -0.000288976 0.000159083 3 6 -0.000409522 0.005287191 0.002825391 4 1 0.000480624 0.000428727 0.000310056 5 6 -0.002219128 0.002898575 -0.000860922 6 1 -0.000412949 0.000090987 -0.000064928 7 6 0.004054397 -0.001811307 0.003320919 8 6 0.002473371 0.001638305 0.000832546 9 6 0.000130279 -0.000346021 -0.003154883 10 1 0.001123872 0.000271560 0.000346390 11 1 -0.000402608 0.000597522 -0.003640319 12 1 0.000331833 0.000295281 -0.000299454 13 1 -0.000773454 -0.002248273 0.001293284 14 1 0.000577052 0.000141586 -0.000852511 15 8 -0.002408066 0.001066726 -0.000063195 16 6 0.005126055 0.003657135 -0.002624184 17 6 0.006205539 -0.007024411 -0.001516036 18 6 -0.001434127 0.000435127 0.001764248 19 8 0.001715379 -0.000341055 -0.000402003 20 6 -0.002990825 -0.001212422 -0.001146829 21 8 0.001827098 0.000239677 0.000544566 22 1 -0.005443212 0.001182225 -0.001287481 23 1 -0.003472758 0.000184863 0.002049323 ------------------------------------------------------------------- Cartesian Forces: Max 0.007024411 RMS 0.002379511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005224534 RMS 0.001407923 Search for a saddle point. Step number 12 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30098 0.00217 0.00755 0.01156 0.01805 Eigenvalues --- 0.01999 0.02076 0.02171 0.02224 0.02798 Eigenvalues --- 0.03160 0.03299 0.03495 0.03675 0.04512 Eigenvalues --- 0.05203 0.06054 0.06125 0.06861 0.07225 Eigenvalues --- 0.07876 0.08237 0.08679 0.09131 0.11038 Eigenvalues --- 0.11943 0.12776 0.14076 0.14370 0.14518 Eigenvalues --- 0.16276 0.17975 0.20486 0.20605 0.23237 Eigenvalues --- 0.23430 0.23956 0.24503 0.26866 0.28248 Eigenvalues --- 0.28775 0.29149 0.30300 0.33301 0.35979 Eigenvalues --- 0.36113 0.36565 0.36897 0.37501 0.38607 Eigenvalues --- 0.39598 0.39807 0.39831 0.39922 0.40046 Eigenvalues --- 0.43680 0.48707 0.51324 0.51826 0.53586 Eigenvalues --- 0.88296 1.01817 1.03678 Eigenvectors required to have negative eigenvalues: A25 A26 R2 R19 D38 1 0.30643 0.28217 0.20857 -0.20420 0.19867 D28 R3 D13 D48 D9 1 -0.18619 -0.18129 -0.18036 -0.17887 -0.17757 RFO step: Lambda0=1.360737928D-05 Lambda=-2.93833836D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.04833533 RMS(Int)= 0.00286983 Iteration 2 RMS(Cart)= 0.00808431 RMS(Int)= 0.00058686 Iteration 3 RMS(Cart)= 0.00002511 RMS(Int)= 0.00058672 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00058672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02609 -0.00001 0.00000 0.00039 0.00039 2.02648 R2 2.62354 0.00446 0.00000 0.01377 0.01381 2.63736 R3 2.60407 -0.00302 0.00000 -0.01282 -0.01280 2.59127 R4 2.02561 0.00007 0.00000 0.00003 0.00003 2.02564 R5 2.60028 -0.00412 0.00000 -0.01320 -0.01318 2.58710 R6 2.02980 -0.00004 0.00000 0.00010 0.00010 2.02990 R7 2.87397 -0.00202 0.00000 -0.00834 -0.00828 2.86569 R8 2.94481 0.00000 0.00000 -0.00049 -0.00090 2.94391 R9 2.04912 -0.00207 0.00000 0.00043 0.00034 2.04946 R10 2.05198 0.00004 0.00000 0.00002 0.00002 2.05201 R11 2.86272 -0.00032 0.00000 0.00922 0.00913 2.87185 R12 2.04276 0.00000 0.00000 -0.00163 -0.00184 2.04092 R13 2.05035 0.00018 0.00000 0.00344 0.00344 2.05379 R14 2.02952 0.00003 0.00000 0.00029 0.00029 2.02981 R15 4.31620 -0.00079 0.00000 0.11088 0.11035 4.42655 R16 4.14111 0.00344 0.00000 0.22471 0.22520 4.36630 R17 2.63326 0.00026 0.00000 0.00772 0.00742 2.64068 R18 2.64062 -0.00122 0.00000 -0.00461 -0.00463 2.63599 R19 2.60477 -0.00522 0.00000 -0.01878 -0.01818 2.58658 R20 2.80014 -0.00078 0.00000 -0.00433 -0.00440 2.79573 R21 2.00636 0.00155 0.00000 0.00020 0.00019 2.00655 R22 2.79440 0.00008 0.00000 0.00615 0.00633 2.80073 R23 2.00750 0.00326 0.00000 -0.00596 -0.00548 2.00202 R24 2.25169 0.00038 0.00000 -0.00026 -0.00026 2.25143 R25 2.25235 -0.00018 0.00000 -0.00088 -0.00088 2.25148 A1 2.08818 -0.00046 0.00000 -0.00860 -0.00857 2.07961 A2 2.09212 -0.00084 0.00000 -0.00290 -0.00284 2.08928 A3 2.07289 0.00154 0.00000 0.02137 0.02041 2.09330 A4 2.08588 0.00101 0.00000 0.00028 0.00061 2.08649 A5 2.07340 -0.00130 0.00000 -0.00649 -0.00719 2.06621 A6 2.09736 0.00013 0.00000 0.00422 0.00453 2.10189 A7 2.07735 0.00015 0.00000 -0.00490 -0.00492 2.07243 A8 2.10128 -0.00051 0.00000 0.00776 0.00707 2.10835 A9 2.03037 0.00025 0.00000 0.01151 0.01148 2.04186 A10 1.96320 -0.00093 0.00000 -0.00858 -0.00938 1.95381 A11 1.95358 -0.00236 0.00000 -0.02010 -0.01935 1.93422 A12 1.85818 0.00209 0.00000 0.01777 0.01779 1.87597 A13 1.94800 0.00128 0.00000 0.02187 0.02133 1.96932 A14 1.88890 -0.00040 0.00000 0.00161 0.00234 1.89124 A15 1.84446 0.00054 0.00000 -0.01222 -0.01220 1.83226 A16 1.95846 0.00190 0.00000 0.02386 0.02279 1.98125 A17 1.95780 -0.00177 0.00000 -0.00286 -0.00441 1.95339 A18 1.89575 -0.00017 0.00000 -0.01263 -0.01198 1.88377 A19 1.91888 -0.00110 0.00000 0.03311 0.03338 1.95226 A20 1.87345 -0.00090 0.00000 -0.04398 -0.04380 1.82966 A21 1.85441 0.00210 0.00000 -0.00191 -0.00137 1.85304 A22 2.09534 -0.00087 0.00000 0.00324 0.00237 2.09771 A23 2.07844 0.00086 0.00000 0.01006 0.01040 2.08884 A24 2.03891 -0.00002 0.00000 -0.00624 -0.00592 2.03299 A25 1.73563 -0.00123 0.00000 -0.00801 -0.00944 1.72619 A26 1.73630 -0.00354 0.00000 -0.02509 -0.02563 1.71067 A27 1.93012 -0.00090 0.00000 0.00237 0.00152 1.93164 A28 1.88373 0.00067 0.00000 0.00447 0.00422 1.88795 A29 2.23636 -0.00152 0.00000 -0.04211 -0.04144 2.19492 A30 2.09656 0.00046 0.00000 0.03263 0.03216 2.12872 A31 1.88688 0.00057 0.00000 0.00455 0.00391 1.89079 A32 2.21159 -0.00020 0.00000 0.04615 0.04565 2.25724 A33 2.13013 -0.00085 0.00000 -0.06833 -0.06833 2.06180 A34 1.85121 -0.00015 0.00000 0.00322 0.00250 1.85371 A35 2.14052 -0.00027 0.00000 -0.00629 -0.00604 2.13448 A36 2.29145 0.00042 0.00000 0.00315 0.00340 2.29485 A37 1.84902 -0.00011 0.00000 0.00103 0.00074 1.84976 A38 2.13686 0.00054 0.00000 0.00419 0.00430 2.14116 A39 2.29730 -0.00043 0.00000 -0.00523 -0.00510 2.29220 A40 1.91180 0.00068 0.00000 -0.08132 -0.08071 1.83109 A41 1.80499 -0.00017 0.00000 0.02401 0.02210 1.82709 D1 0.02085 -0.00006 0.00000 -0.01442 -0.01449 0.00636 D2 2.91744 -0.00079 0.00000 -0.02286 -0.02291 2.89453 D3 -2.85985 -0.00096 0.00000 -0.05611 -0.05607 -2.91592 D4 0.03674 -0.00170 0.00000 -0.06455 -0.06448 -0.02774 D5 0.07281 -0.00044 0.00000 -0.02455 -0.02457 0.04824 D6 2.79554 -0.00064 0.00000 0.01668 0.01658 2.81213 D7 2.95291 0.00052 0.00000 0.01638 0.01638 2.96930 D8 -0.60754 0.00032 0.00000 0.05761 0.05754 -0.55000 D9 0.59754 0.00062 0.00000 -0.00941 -0.00952 0.58802 D10 -2.95088 0.00055 0.00000 0.00858 0.00859 -2.94229 D11 -2.79070 0.00001 0.00000 -0.01849 -0.01860 -2.80930 D12 -0.05594 -0.00006 0.00000 -0.00050 -0.00049 -0.05643 D13 0.51242 0.00090 0.00000 0.01058 0.01062 0.52304 D14 2.72217 -0.00005 0.00000 0.01682 0.01623 2.73840 D15 -1.55367 0.00059 0.00000 0.00223 0.00187 -1.55180 D16 -3.03722 0.00068 0.00000 0.04698 0.04732 -2.98990 D17 -0.82747 -0.00027 0.00000 0.05322 0.05293 -0.77454 D18 1.17987 0.00038 0.00000 0.03863 0.03857 1.21845 D19 0.07657 -0.00151 0.00000 -0.07085 -0.07110 0.00546 D20 2.24692 -0.00287 0.00000 -0.01065 -0.01110 2.23581 D21 -1.99180 -0.00143 0.00000 -0.02265 -0.02274 -2.01453 D22 -2.13617 0.00138 0.00000 -0.05462 -0.05464 -2.19082 D23 0.03418 0.00003 0.00000 0.00557 0.00536 0.03954 D24 2.07865 0.00146 0.00000 -0.00643 -0.00628 2.07238 D25 2.12451 0.00025 0.00000 -0.05299 -0.05326 2.07125 D26 -1.98833 -0.00110 0.00000 0.00721 0.00675 -1.98158 D27 0.05615 0.00033 0.00000 -0.00479 -0.00489 0.05126 D28 -0.57081 0.00378 0.00000 -0.08032 -0.08088 -0.65169 D29 1.64715 0.00166 0.00000 -0.09036 -0.09206 1.55509 D30 -2.58654 0.00217 0.00000 -0.08426 -0.08547 -2.67201 D31 -0.62186 0.00040 0.00000 0.07382 0.07381 -0.54805 D32 2.91763 0.00027 0.00000 0.05258 0.05264 2.97026 D33 -2.81364 0.00215 0.00000 0.03473 0.03465 -2.77899 D34 0.72585 0.00202 0.00000 0.01350 0.01348 0.73932 D35 1.45961 0.00073 0.00000 0.04401 0.04404 1.50365 D36 -1.28408 0.00059 0.00000 0.02278 0.02286 -1.26122 D37 -1.50111 0.00039 0.00000 -0.09426 -0.09345 -1.59456 D38 0.69105 0.00073 0.00000 -0.03997 -0.03987 0.65118 D39 2.71303 0.00026 0.00000 -0.07615 -0.07573 2.63730 D40 -0.45909 0.00292 0.00000 0.14974 0.15030 -0.30880 D41 0.21028 0.00131 0.00000 0.11702 0.11588 0.32616 D42 -0.19931 0.00059 0.00000 0.07226 0.07262 -0.12669 D43 2.93822 0.00057 0.00000 0.09279 0.09272 3.03094 D44 0.20709 -0.00035 0.00000 -0.06362 -0.06379 0.14330 D45 -2.93587 -0.00096 0.00000 -0.07279 -0.07361 -3.00948 D46 0.01324 0.00045 0.00000 0.01537 0.01552 0.02876 D47 2.80765 -0.00116 0.00000 -0.05449 -0.05581 2.75184 D48 -2.73762 0.00131 0.00000 0.01966 0.01966 -2.71796 D49 0.05679 -0.00031 0.00000 -0.05020 -0.05167 0.00513 D50 0.11047 -0.00058 0.00000 -0.05307 -0.05338 0.05709 D51 -3.02657 -0.00055 0.00000 -0.07605 -0.07603 -3.10260 D52 2.89838 -0.00189 0.00000 -0.07611 -0.07652 2.82186 D53 -0.23866 -0.00186 0.00000 -0.09908 -0.09917 -0.33783 D54 -1.17082 -0.00076 0.00000 -0.10811 -0.10747 -1.27828 D55 2.40307 0.00022 0.00000 -0.09524 -0.09434 2.30873 D56 -0.13179 -0.00023 0.00000 0.02724 0.02748 -0.10431 D57 3.01134 0.00045 0.00000 0.03758 0.03848 3.04982 D58 -2.94576 0.00115 0.00000 0.06661 0.06434 -2.88142 D59 0.19737 0.00184 0.00000 0.07696 0.07534 0.27271 D60 1.33001 0.00097 0.00000 -0.03642 -0.03676 1.29325 D61 -2.20304 -0.00057 0.00000 -0.09784 -0.09806 -2.30110 Item Value Threshold Converged? Maximum Force 0.005225 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.172837 0.001800 NO RMS Displacement 0.049093 0.001200 NO Predicted change in Energy=-1.893658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.778737 -0.678537 -0.720576 2 1 0 2.051594 -1.177451 -1.629756 3 6 0 1.765926 0.716656 -0.688140 4 1 0 2.022305 1.268302 -1.570736 5 6 0 1.205346 -1.392075 0.300400 6 1 0 1.081685 -2.452681 0.183450 7 6 0 1.195777 -0.850107 1.716672 8 6 0 1.164805 0.707200 1.743909 9 6 0 1.143459 1.337579 0.361262 10 1 0 0.958102 2.394778 0.319669 11 1 0 0.394704 -1.297166 2.295138 12 1 0 2.109886 -1.182526 2.199400 13 1 0 0.369272 1.083772 2.369801 14 1 0 2.092386 1.052529 2.192812 15 8 0 -0.801051 0.087546 -2.273569 16 6 0 -0.906420 -0.734977 -0.126941 17 6 0 -0.929706 0.631099 -0.044479 18 6 0 -0.872582 -1.110333 -1.557572 19 8 0 -0.880039 -2.173661 -2.094909 20 6 0 -0.952082 1.180907 -1.420622 21 8 0 -1.057443 2.298507 -1.819838 22 1 0 -1.266408 1.250388 0.746403 23 1 0 -1.241930 -1.407694 0.622958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072369 0.000000 3 C 1.395628 2.134453 0.000000 4 H 2.138289 2.446640 1.071924 0.000000 5 C 1.371242 2.118420 2.395455 3.353532 0.000000 6 H 2.109676 2.419639 3.357462 4.219911 1.074177 7 C 2.511864 3.469605 2.926250 3.997232 1.516459 8 C 2.893244 3.964835 2.505253 3.469440 2.548002 9 C 2.374589 3.333802 1.369034 2.123626 2.731033 10 H 3.346762 4.213882 2.117629 2.444403 3.794964 11 H 3.375319 4.261973 3.851711 4.916879 2.155256 12 H 2.981597 3.829603 3.473195 4.497572 2.113836 13 H 3.826585 4.892831 3.381777 4.277195 3.333355 14 H 3.403350 4.425664 2.918779 3.770380 3.216232 15 O 3.107085 3.186267 3.082002 3.139983 3.583326 16 C 2.750573 3.347250 3.092509 3.830809 2.252544 17 C 3.083491 3.830418 2.772734 3.383764 2.961523 18 C 2.813628 2.925837 3.324985 3.746792 2.801646 19 O 3.345635 3.131018 4.163419 4.532710 3.270659 20 C 3.377124 3.824612 2.853003 2.979454 3.773148 21 O 4.256182 4.667390 3.428470 3.257026 4.820376 22 H 3.891746 4.748649 3.396739 4.023069 3.645696 23 H 3.385437 3.996878 3.908841 4.756940 2.468491 6 7 8 9 10 6 H 0.000000 7 C 2.220818 0.000000 8 C 3.525165 1.557853 0.000000 9 C 3.794931 2.574072 1.519719 0.000000 10 H 4.850947 3.540817 2.217905 1.074130 0.000000 11 H 2.503275 1.084529 2.216843 3.352968 4.224966 12 H 2.595100 1.085875 2.161414 3.265526 4.202034 13 H 4.218313 2.202175 1.080010 2.167490 2.503696 14 H 4.164799 2.156534 1.086818 2.082377 2.568443 15 O 4.004297 4.559446 4.515384 3.505144 3.891378 16 C 2.645640 2.798463 3.141644 2.955644 3.670322 17 C 3.688814 3.132619 2.755195 2.227499 2.609020 18 C 2.941465 3.881559 4.284174 3.706564 4.377356 19 O 3.019459 4.537506 5.217017 4.738789 5.484485 20 C 4.462311 4.310561 3.836648 2.755167 2.854978 21 O 5.582368 5.243823 4.491207 3.244156 2.940949 22 H 4.420767 3.378736 2.683444 2.442006 2.537750 23 H 2.585411 2.729382 3.394360 3.646243 4.403512 11 12 13 14 15 11 H 0.000000 12 H 1.721673 0.000000 13 H 2.382244 2.862670 0.000000 14 H 2.900631 2.235132 1.732462 0.000000 15 O 4.921417 5.485808 4.891115 5.408487 0.000000 16 C 2.806323 3.835396 3.342000 4.191572 2.301230 17 C 3.308485 4.190864 2.778670 3.783665 2.298009 18 C 4.060085 4.797412 4.666965 5.247322 1.397385 19 O 4.654645 5.325701 5.666152 6.134180 2.269629 20 C 4.664928 5.297737 4.015311 4.726751 1.394907 21 O 5.654257 6.189010 4.589573 5.251215 2.271554 22 H 3.412903 4.407906 2.310549 3.662342 3.269402 23 H 2.342429 3.710868 3.443085 4.431118 3.289375 16 17 18 19 20 16 C 0.000000 17 C 1.368760 0.000000 18 C 1.479439 2.307661 0.000000 19 O 2.437909 3.474681 1.191407 0.000000 20 C 2.312208 1.482080 2.296706 3.422423 0.000000 21 O 3.477174 2.438949 3.423909 4.484130 1.191430 22 H 2.198635 1.059425 3.322108 4.466144 2.190805 23 H 1.061821 2.167863 2.231491 2.846835 3.310754 21 22 23 21 O 0.000000 22 H 2.779894 0.000000 23 H 4.442659 2.661060 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823869 -0.735370 1.397197 2 1 0 -0.292101 -1.308851 2.130899 3 6 0 -0.777355 0.658114 1.458985 4 1 0 -0.208122 1.134237 2.232483 5 6 0 -1.317556 -1.354632 0.277781 6 1 0 -1.198665 -2.417791 0.180759 7 6 0 -2.409345 -0.705760 -0.550840 8 6 0 -2.340182 0.849354 -0.489680 9 6 0 -1.202109 1.372367 0.371014 10 1 0 -1.007635 2.427437 0.318451 11 1 0 -2.401553 -1.087793 -1.565824 12 1 0 -3.363027 -1.022176 -0.139142 13 1 0 -2.335313 1.291793 -1.474893 14 1 0 -3.243941 1.205586 -0.002349 15 8 0 2.010775 -0.028492 0.339323 16 6 0 0.335273 -0.681490 -1.096624 17 6 0 0.347155 0.687053 -1.075318 18 6 0 1.431385 -1.165972 -0.229123 19 8 0 1.812739 -2.266825 0.020162 20 6 0 1.476978 1.130277 -0.224663 21 8 0 1.909090 2.216249 0.006527 22 1 0 -0.046469 1.373002 -1.780240 23 1 0 -0.086263 -1.286546 -1.860613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361956 0.8970433 0.6726113 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7962487771 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.005093 -0.002598 0.008279 Ang= 1.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609202308 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0019 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 0.004896560 -0.004800655 0.002080778 2 1 -0.000533258 -0.000430749 0.000063672 3 6 -0.002466002 0.001189247 0.002409148 4 1 -0.000186216 0.000255857 0.000161614 5 6 0.001541209 0.002084051 -0.003921561 6 1 -0.000844930 0.000243097 0.000291455 7 6 0.000754364 -0.002628182 0.000169963 8 6 0.008426708 0.003443062 0.002653684 9 6 -0.002567546 -0.002165361 0.000833893 10 1 0.000672450 -0.000089276 -0.000040728 11 1 -0.001823975 0.003767739 -0.002290390 12 1 0.001136694 0.000098245 -0.002352960 13 1 -0.002445565 -0.000048310 -0.001612288 14 1 -0.000875042 -0.000706758 0.001954163 15 8 -0.000043329 -0.001272435 0.001036217 16 6 -0.001979998 0.007157235 0.004177320 17 6 -0.002228847 0.001868149 -0.009950454 18 6 0.000057867 0.001270289 -0.002018061 19 8 -0.000906567 -0.000379004 0.000285708 20 6 0.001735323 -0.003845692 -0.000022208 21 8 -0.000259367 0.000506717 -0.000342147 22 1 -0.002245468 -0.001555381 0.006255598 23 1 0.000184936 -0.003961884 0.000177584 ------------------------------------------------------------------- Cartesian Forces: Max 0.009950454 RMS 0.002722492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011282381 RMS 0.002137812 Search for a saddle point. Step number 13 out of a maximum of 137 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 --- -0.30138 0.00148 0.00737 0.01331 0.01807 Eigenvalues --- 0.02036 0.02101 0.02221 0.02377 0.02785 Eigenvalues --- 0.03177 0.03299 0.03498 0.03666 0.04516 Eigenvalues --- 0.05343 0.06080 0.06115 0.06880 0.07230 Eigenvalues --- 0.07904 0.08227 0.08845 0.09368 0.11110 Eigenvalues --- 0.12006 0.12768 0.14072 0.14357 0.14514 Eigenvalues --- 0.16258 0.17823 0.20502 0.20605 0.23265 Eigenvalues --- 0.23501 0.23993 0.24514 0.27010 0.28304 Eigenvalues --- 0.28848 0.29252 0.30195 0.33258 0.35930 Eigenvalues --- 0.36122 0.36643 0.36905 0.37533 0.38563 Eigenvalues --- 0.39615 0.39810 0.39831 0.39922 0.40057 Eigenvalues --- 0.43604 0.48750 0.51406 0.51902 0.53595 Eigenvalues --- 0.88121 1.01824 1.03676 Eigenvectors required to have negative eigenvalues: A25 A26 R2 R19 D38 1 -0.29722 -0.28247 -0.20791 0.20586 -0.19767 D28 R3 D13 D9 D8 1 0.19568 0.18252 0.17914 0.17911 -0.17441 RFO step: Lambda0=3.757097359D-04 Lambda=-2.81803534D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06638591 RMS(Int)= 0.00173853 Iteration 2 RMS(Cart)= 0.00251422 RMS(Int)= 0.00033554 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00033554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02648 0.00001 0.00000 -0.00037 -0.00037 2.02612 R2 2.63736 0.00193 0.00000 0.00136 0.00127 2.63863 R3 2.59127 -0.00402 0.00000 -0.00459 -0.00464 2.58663 R4 2.02564 -0.00005 0.00000 0.00048 0.00048 2.02612 R5 2.58710 -0.00035 0.00000 0.00766 0.00763 2.59473 R6 2.02990 -0.00017 0.00000 -0.00055 -0.00055 2.02935 R7 2.86569 0.00018 0.00000 0.00310 0.00301 2.86871 R8 2.94391 -0.00025 0.00000 -0.00237 -0.00259 2.94132 R9 2.04946 0.00091 0.00000 -0.01408 -0.01425 2.03521 R10 2.05201 -0.00012 0.00000 -0.00023 -0.00023 2.05177 R11 2.87185 -0.00259 0.00000 -0.01131 -0.01115 2.86070 R12 2.04092 0.00227 0.00000 0.00665 0.00658 2.04751 R13 2.05379 -0.00016 0.00000 -0.00301 -0.00301 2.05078 R14 2.02981 -0.00020 0.00000 0.00030 0.00030 2.03011 R15 4.42655 0.00107 0.00000 0.06011 0.05990 4.48644 R16 4.36630 0.00317 0.00000 0.08770 0.08786 4.45416 R17 2.64068 -0.00216 0.00000 -0.00824 -0.00819 2.63248 R18 2.63599 -0.00048 0.00000 -0.00282 -0.00273 2.63326 R19 2.58658 -0.00227 0.00000 0.00722 0.00746 2.59404 R20 2.79573 0.00075 0.00000 -0.00226 -0.00230 2.79344 R21 2.00655 0.00116 0.00000 0.00585 0.00601 2.01256 R22 2.80073 -0.00052 0.00000 0.00674 0.00673 2.80745 R23 2.00202 0.00468 0.00000 0.01738 0.01762 2.01964 R24 2.25143 0.00022 0.00000 0.00133 0.00133 2.25277 R25 2.25148 0.00061 0.00000 -0.00049 -0.00049 2.25099 A1 2.07961 0.00173 0.00000 0.00621 0.00618 2.08579 A2 2.08928 0.00069 0.00000 0.00694 0.00685 2.09613 A3 2.09330 -0.00284 0.00000 -0.01824 -0.01846 2.07484 A4 2.08649 -0.00093 0.00000 -0.00279 -0.00279 2.08370 A5 2.06621 0.00220 0.00000 0.01067 0.01058 2.07679 A6 2.10189 -0.00121 0.00000 -0.00715 -0.00707 2.09482 A7 2.07243 0.00069 0.00000 0.01352 0.01353 2.08596 A8 2.10835 -0.00041 0.00000 -0.01039 -0.01049 2.09786 A9 2.04186 -0.00044 0.00000 0.00039 0.00045 2.04231 A10 1.95381 0.00237 0.00000 0.01215 0.01183 1.96564 A11 1.93422 0.00277 0.00000 0.01393 0.01437 1.94860 A12 1.87597 -0.00316 0.00000 -0.01901 -0.01921 1.85676 A13 1.96932 -0.00465 0.00000 -0.02718 -0.02755 1.94178 A14 1.89124 0.00136 0.00000 0.00295 0.00364 1.89488 A15 1.83226 0.00122 0.00000 0.01723 0.01728 1.84954 A16 1.98125 -0.00256 0.00000 -0.01539 -0.01546 1.96579 A17 1.95339 -0.00053 0.00000 -0.00115 -0.00156 1.95183 A18 1.88377 0.00154 0.00000 0.00885 0.00917 1.89294 A19 1.95226 0.00135 0.00000 -0.00915 -0.00949 1.94277 A20 1.82966 0.00093 0.00000 0.02503 0.02502 1.85467 A21 1.85304 -0.00046 0.00000 -0.00477 -0.00448 1.84856 A22 2.09771 -0.00031 0.00000 -0.00224 -0.00233 2.09538 A23 2.08884 -0.00009 0.00000 -0.01411 -0.01440 2.07444 A24 2.03299 0.00001 0.00000 0.00120 0.00068 2.03367 A25 1.72619 0.01128 0.00000 0.00066 0.00006 1.72625 A26 1.71067 0.00953 0.00000 0.00803 0.00669 1.71736 A27 1.93164 -0.00039 0.00000 0.00174 0.00177 1.93341 A28 1.88795 0.00031 0.00000 0.01070 0.01072 1.89867 A29 2.19492 0.00206 0.00000 0.04750 0.04765 2.24257 A30 2.12872 -0.00216 0.00000 -0.05199 -0.05217 2.07655 A31 1.89079 -0.00050 0.00000 -0.01608 -0.01616 1.87463 A32 2.25724 -0.00484 0.00000 -0.04524 -0.04516 2.21207 A33 2.06180 0.00543 0.00000 0.05814 0.05834 2.12013 A34 1.85371 -0.00001 0.00000 -0.00321 -0.00332 1.85040 A35 2.13448 0.00052 0.00000 0.00626 0.00628 2.14076 A36 2.29485 -0.00051 0.00000 -0.00284 -0.00283 2.29202 A37 1.84976 0.00063 0.00000 0.00818 0.00814 1.85790 A38 2.14116 -0.00046 0.00000 -0.00517 -0.00517 2.13599 A39 2.29220 -0.00016 0.00000 -0.00308 -0.00307 2.28913 A40 1.83109 0.00353 0.00000 -0.02451 -0.02552 1.80557 A41 1.82709 0.00075 0.00000 -0.01013 -0.01058 1.81651 D1 0.00636 -0.00036 0.00000 -0.02392 -0.02380 -0.01744 D2 2.89453 -0.00032 0.00000 -0.02175 -0.02165 2.87288 D3 -2.91592 0.00171 0.00000 0.00135 0.00150 -2.91442 D4 -0.02774 0.00175 0.00000 0.00353 0.00364 -0.02410 D5 0.04824 0.00044 0.00000 -0.01433 -0.01425 0.03399 D6 2.81213 -0.00011 0.00000 -0.00359 -0.00347 2.80866 D7 2.96930 -0.00151 0.00000 -0.03987 -0.03981 2.92949 D8 -0.55000 -0.00206 0.00000 -0.02912 -0.02903 -0.57903 D9 0.58802 0.00120 0.00000 0.01890 0.01897 0.60699 D10 -2.94229 0.00006 0.00000 -0.02517 -0.02487 -2.96716 D11 -2.80930 0.00128 0.00000 0.02178 0.02179 -2.78751 D12 -0.05643 0.00014 0.00000 -0.02229 -0.02205 -0.07847 D13 0.52304 0.00147 0.00000 0.04295 0.04327 0.56632 D14 2.73840 -0.00068 0.00000 0.02725 0.02721 2.76561 D15 -1.55180 0.00044 0.00000 0.04430 0.04425 -1.50755 D16 -2.98990 0.00116 0.00000 0.05630 0.05660 -2.93330 D17 -0.77454 -0.00099 0.00000 0.04061 0.04054 -0.73400 D18 1.21845 0.00013 0.00000 0.05766 0.05757 1.27602 D19 0.00546 0.00134 0.00000 -0.02093 -0.02089 -0.01543 D20 2.23581 0.00058 0.00000 -0.04758 -0.04788 2.18793 D21 -2.01453 0.00067 0.00000 -0.04862 -0.04862 -2.06315 D22 -2.19082 -0.00059 0.00000 -0.02778 -0.02758 -2.21840 D23 0.03954 -0.00134 0.00000 -0.05443 -0.05458 -0.01504 D24 2.07238 -0.00126 0.00000 -0.05547 -0.05531 2.01707 D25 2.07125 -0.00028 0.00000 -0.03523 -0.03521 2.03604 D26 -1.98158 -0.00104 0.00000 -0.06187 -0.06221 -2.04379 D27 0.05126 -0.00096 0.00000 -0.06291 -0.06294 -0.01168 D28 -0.65169 -0.00379 0.00000 -0.02761 -0.02837 -0.68006 D29 1.55509 -0.00204 0.00000 -0.02145 -0.02280 1.53229 D30 -2.67201 -0.00209 0.00000 -0.02152 -0.02250 -2.69451 D31 -0.54805 -0.00162 0.00000 -0.00240 -0.00249 -0.55054 D32 2.97026 -0.00050 0.00000 0.04360 0.04359 3.01386 D33 -2.77899 0.00010 0.00000 0.02009 0.02023 -2.75876 D34 0.73932 0.00122 0.00000 0.06608 0.06631 0.80564 D35 1.50365 -0.00052 0.00000 0.01597 0.01606 1.51971 D36 -1.26122 0.00060 0.00000 0.06196 0.06214 -1.19908 D37 -1.59456 0.00426 0.00000 -0.04363 -0.04282 -1.63738 D38 0.65118 0.00146 0.00000 -0.07324 -0.07269 0.57849 D39 2.63730 0.00297 0.00000 -0.05079 -0.05031 2.58699 D40 -0.30880 -0.00295 0.00000 0.03831 0.03800 -0.27080 D41 0.32616 0.00141 0.00000 0.06986 0.07009 0.39625 D42 -0.12669 -0.00018 0.00000 0.00041 0.00041 -0.12628 D43 3.03094 0.00019 0.00000 -0.01124 -0.01141 3.01953 D44 0.14330 -0.00025 0.00000 -0.00944 -0.00945 0.13384 D45 -3.00948 0.00073 0.00000 -0.01585 -0.01593 -3.02541 D46 0.02876 -0.00084 0.00000 -0.01720 -0.01707 0.01169 D47 2.75184 0.00095 0.00000 -0.00999 -0.00909 2.74276 D48 -2.71796 -0.00079 0.00000 -0.01956 -0.02021 -2.73817 D49 0.00513 0.00100 0.00000 -0.01235 -0.01222 -0.00710 D50 0.05709 0.00069 0.00000 0.01071 0.01075 0.06784 D51 -3.10260 0.00029 0.00000 0.02398 0.02411 -3.07849 D52 2.82186 0.00176 0.00000 0.03932 0.03895 2.86081 D53 -0.33783 0.00136 0.00000 0.05260 0.05231 -0.28552 D54 -1.27828 0.00127 0.00000 -0.05457 -0.05396 -1.33225 D55 2.30873 0.00064 0.00000 -0.07444 -0.07344 2.23529 D56 -0.10431 0.00070 0.00000 0.01727 0.01711 -0.08720 D57 3.04982 -0.00040 0.00000 0.02446 0.02439 3.07420 D58 -2.88142 0.00178 0.00000 0.03709 0.03700 -2.84443 D59 0.27271 0.00069 0.00000 0.04428 0.04427 0.31698 D60 1.29325 -0.00289 0.00000 -0.05040 -0.05021 1.24304 D61 -2.30110 -0.00242 0.00000 -0.06023 -0.06031 -2.36141 Item Value Threshold Converged? Maximum Force 0.011282 0.000450 NO RMS Force 0.002138 0.000300 NO Maximum Displacement 0.262298 0.001800 NO RMS Displacement 0.066646 0.001200 NO Predicted change in Energy=-1.398420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791105 -0.642572 -0.738615 2 1 0 2.056506 -1.109688 -1.666475 3 6 0 1.757201 0.750819 -0.655113 4 1 0 2.012945 1.335889 -1.516420 5 6 0 1.213040 -1.378944 0.259968 6 1 0 1.056946 -2.431943 0.118328 7 6 0 1.227610 -0.870255 1.690182 8 6 0 1.162484 0.682599 1.774036 9 6 0 1.120750 1.338376 0.410269 10 1 0 0.952929 2.399338 0.393103 11 1 0 0.451732 -1.326097 2.281891 12 1 0 2.166775 -1.200805 2.123269 13 1 0 0.342602 1.018403 2.397726 14 1 0 2.067638 1.038967 2.255090 15 8 0 -0.792895 0.002661 -2.280222 16 6 0 -0.938100 -0.689643 -0.098036 17 6 0 -0.929050 0.682920 -0.080219 18 6 0 -0.909284 -1.147683 -1.503209 19 8 0 -0.962530 -2.240695 -1.976096 20 6 0 -0.910317 1.145641 -1.491837 21 8 0 -0.958174 2.240489 -1.958640 22 1 0 -1.275351 1.314366 0.709448 23 1 0 -1.278237 -1.360090 0.656309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072175 0.000000 3 C 1.396302 2.138673 0.000000 4 H 2.137405 2.450563 1.072177 0.000000 5 C 1.368785 2.120169 2.381045 3.341515 0.000000 6 H 2.115465 2.435776 3.349409 4.216977 1.073887 7 C 2.503682 3.465768 2.899785 3.970658 1.518054 8 C 2.909409 3.981041 2.501820 3.460805 2.558304 9 C 2.386098 3.343878 1.373073 2.123240 2.723038 10 H 3.352095 4.215804 2.112634 2.429164 3.789564 11 H 3.374106 4.267521 3.826725 4.893949 2.161147 12 H 2.939921 3.792443 3.419940 4.439123 2.100769 13 H 3.833228 4.897343 3.375280 4.267479 3.327904 14 H 3.444752 4.471635 2.940864 3.783576 3.249176 15 O 3.077325 3.119790 3.115077 3.199004 3.519257 16 C 2.803769 3.406481 3.106431 3.850099 2.287074 17 C 3.096717 3.826644 2.747919 3.338320 2.992585 18 C 2.851638 2.970524 3.381378 3.835066 2.768851 19 O 3.415825 3.238768 4.253362 4.675115 3.236619 20 C 3.326068 3.730824 2.823410 2.929549 3.735103 21 O 4.166417 4.516342 3.360292 3.137102 4.768301 22 H 3.915309 4.756293 3.372830 3.970875 3.694326 23 H 3.446956 4.071676 3.922964 4.777126 2.522678 6 7 8 9 10 6 H 0.000000 7 C 2.222323 0.000000 8 C 3.528864 1.556479 0.000000 9 C 3.782143 2.554926 1.513818 0.000000 10 H 4.840206 3.528187 2.213161 1.074290 0.000000 11 H 2.504034 1.076987 2.190422 3.324150 4.206850 12 H 2.601385 1.085752 2.162816 3.236661 4.174677 13 H 4.196526 2.202473 1.083494 2.158213 2.509580 14 H 4.199341 2.160994 1.085227 2.095139 2.561286 15 O 3.886161 4.539662 4.552233 3.561588 3.992320 16 C 2.657562 2.814364 3.130519 2.934297 3.654998 17 C 3.699456 3.193409 2.795134 2.207235 2.590747 18 C 2.853904 3.852406 4.287480 3.736700 4.432289 19 O 2.915728 4.485132 5.208149 4.779596 5.550854 20 C 4.388834 4.331260 3.895746 2.789335 2.931969 21 O 5.496010 5.269562 4.566955 3.278333 3.034508 22 H 4.452400 3.463990 2.734139 2.414827 2.498493 23 H 2.625143 2.754651 3.373278 3.619032 4.379575 11 12 13 14 15 11 H 0.000000 12 H 1.726914 0.000000 13 H 2.349896 2.885796 0.000000 14 H 2.864507 2.245837 1.731046 0.000000 15 O 4.911982 5.440469 4.919784 5.461285 0.000000 16 C 2.828561 3.851718 3.284272 4.190437 2.293972 17 C 3.394448 4.241216 2.805327 3.815833 2.306795 18 C 4.026311 4.755660 4.634268 5.269565 1.393049 19 O 4.578982 5.261055 5.608511 6.151507 2.270223 20 C 4.712292 5.295592 4.088361 4.787386 1.393464 21 O 5.717559 6.186258 4.707806 5.324915 2.266849 22 H 3.525258 4.491459 2.357042 3.693296 3.300222 23 H 2.374124 3.747726 3.364057 4.416611 3.273509 16 17 18 19 20 16 C 0.000000 17 C 1.372709 0.000000 18 C 1.478223 2.318706 0.000000 19 O 2.435871 3.484680 1.192112 0.000000 20 C 2.304717 1.485640 2.293352 3.421184 0.000000 21 O 3.471012 2.440356 3.418994 4.481220 1.191171 22 H 2.186738 1.068748 3.330397 4.466370 2.237716 23 H 1.065001 2.199612 2.201082 2.793688 3.320931 21 22 23 21 O 0.000000 22 H 2.842007 0.000000 23 H 4.461454 2.674985 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798150 -0.629174 1.455895 2 1 0 -0.232321 -1.116502 2.225250 3 6 0 -0.813970 0.765604 1.392613 4 1 0 -0.272544 1.331668 2.124728 5 6 0 -1.256168 -1.344862 0.382777 6 1 0 -1.071503 -2.401623 0.333890 7 6 0 -2.390108 -0.802900 -0.468660 8 6 0 -2.383825 0.751152 -0.555322 9 6 0 -1.261166 1.374743 0.246186 10 1 0 -1.122855 2.434189 0.134187 11 1 0 -2.398819 -1.248585 -1.449063 12 1 0 -3.311417 -1.118698 0.011254 13 1 0 -2.374222 1.097422 -1.581950 14 1 0 -3.307836 1.123031 -0.124477 15 8 0 2.009070 -0.032616 0.345237 16 6 0 0.349055 -0.674550 -1.102030 17 6 0 0.358884 0.698083 -1.091519 18 6 0 1.437852 -1.165082 -0.230799 19 8 0 1.822322 -2.269069 0.002716 20 6 0 1.478694 1.127850 -0.214905 21 8 0 1.902042 2.211272 0.041731 22 1 0 -0.044533 1.346080 -1.839568 23 1 0 -0.058005 -1.328870 -1.837145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2374785 0.8935052 0.6711956 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2522381489 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.017076 0.000609 -0.006984 Ang= 2.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609686751 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0019 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 -0.000668540 -0.002837777 0.001950187 2 1 0.000059014 0.000026483 0.000088524 3 6 -0.000293736 0.002546310 0.001626249 4 1 -0.000431585 0.000311314 0.000072672 5 6 -0.002075269 0.001213110 0.000050995 6 1 0.000607772 0.000120802 0.000196836 7 6 0.004043660 -0.001024784 -0.000544138 8 6 0.001159863 0.002143040 0.002465201 9 6 0.004502600 0.001388169 -0.004491646 10 1 -0.000348558 -0.000059475 -0.000047612 11 1 -0.003989789 -0.001540295 -0.000403161 12 1 0.000359107 0.000404072 -0.000247197 13 1 -0.001127200 -0.001378116 -0.002040356 14 1 0.000270086 -0.000065682 0.000051925 15 8 0.000430669 0.001853683 -0.000162001 16 6 -0.000589022 0.000383703 -0.000961065 17 6 -0.002402278 -0.008172713 0.001713497 18 6 -0.001002296 0.001610874 0.001464817 19 8 -0.000098008 0.000013996 -0.000503261 20 6 0.001348214 0.001309498 0.000236950 21 8 -0.000686064 0.000627218 0.000139532 22 1 -0.000470381 -0.001048056 -0.003298150 23 1 0.001401742 0.002174626 0.002641200 ------------------------------------------------------------------- Cartesian Forces: Max 0.008172713 RMS 0.001878060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005897230 RMS 0.001456715 Search for a saddle point. Step number 14 out of a maximum of 137 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 --- -0.29563 -0.00447 0.00921 0.01381 0.01796 Eigenvalues --- 0.02022 0.02095 0.02222 0.02485 0.02789 Eigenvalues --- 0.03178 0.03341 0.03498 0.03663 0.04534 Eigenvalues --- 0.05805 0.06071 0.06114 0.06837 0.07234 Eigenvalues --- 0.07964 0.08212 0.09059 0.10018 0.11054 Eigenvalues --- 0.12275 0.12781 0.14075 0.14322 0.14515 Eigenvalues --- 0.16280 0.17624 0.20503 0.20652 0.23302 Eigenvalues --- 0.23531 0.24010 0.24452 0.27019 0.28473 Eigenvalues --- 0.28927 0.29261 0.30111 0.33286 0.35922 Eigenvalues --- 0.36115 0.36667 0.36922 0.37526 0.38562 Eigenvalues --- 0.39601 0.39817 0.39831 0.39922 0.40056 Eigenvalues --- 0.43522 0.48733 0.51397 0.51832 0.53599 Eigenvalues --- 0.87882 1.01823 1.03671 Eigenvectors required to have negative eigenvalues: A25 A26 R2 R19 D28 1 0.29502 0.28591 0.20692 -0.20353 -0.19886 D38 R3 D48 D9 D13 1 0.18407 -0.18253 -0.17909 -0.17857 -0.17498 RFO step: Lambda0=1.958479420D-04 Lambda=-5.07954226D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06673615 RMS(Int)= 0.00401714 Iteration 2 RMS(Cart)= 0.01320042 RMS(Int)= 0.00128728 Iteration 3 RMS(Cart)= 0.00005702 RMS(Int)= 0.00128681 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00128681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02612 -0.00007 0.00000 -0.00053 -0.00053 2.02559 R2 2.63863 0.00219 0.00000 0.00229 0.00299 2.64162 R3 2.58663 -0.00109 0.00000 0.00286 0.00293 2.58956 R4 2.02612 0.00001 0.00000 0.00064 0.00064 2.02676 R5 2.59473 -0.00294 0.00000 -0.00162 -0.00104 2.59370 R6 2.02935 -0.00023 0.00000 -0.00013 -0.00013 2.02922 R7 2.86871 -0.00173 0.00000 -0.00188 -0.00253 2.86618 R8 2.94132 0.00097 0.00000 0.02860 0.02785 2.96917 R9 2.03521 0.00338 0.00000 0.02572 0.02554 2.06075 R10 2.05177 0.00009 0.00000 -0.00136 -0.00136 2.05041 R11 2.86070 0.00268 0.00000 0.02658 0.02669 2.88739 R12 2.04751 0.00083 0.00000 0.00552 0.00545 2.05295 R13 2.05078 0.00023 0.00000 -0.00119 -0.00119 2.04959 R14 2.03011 0.00000 0.00000 -0.00009 -0.00009 2.03003 R15 4.48644 -0.00050 0.00000 -0.02021 -0.01866 4.46778 R16 4.45416 0.00082 0.00000 0.00375 0.00217 4.45634 R17 2.63248 0.00155 0.00000 0.00192 0.00196 2.63445 R18 2.63326 -0.00166 0.00000 -0.00816 -0.00819 2.62508 R19 2.59404 -0.00464 0.00000 -0.01834 -0.01825 2.57579 R20 2.79344 -0.00014 0.00000 -0.00072 -0.00064 2.79280 R21 2.01256 -0.00010 0.00000 -0.00328 -0.00246 2.01010 R22 2.80745 -0.00080 0.00000 -0.00878 -0.00887 2.79858 R23 2.01964 -0.00320 0.00000 -0.02469 -0.02525 1.99440 R24 2.25277 0.00019 0.00000 0.00038 0.00038 2.25314 R25 2.25099 0.00055 0.00000 0.00175 0.00175 2.25274 A1 2.08579 -0.00063 0.00000 0.00292 0.00338 2.08916 A2 2.09613 -0.00050 0.00000 0.00537 0.00557 2.10170 A3 2.07484 0.00114 0.00000 -0.00945 -0.01000 2.06484 A4 2.08370 0.00075 0.00000 0.00422 0.00432 2.08802 A5 2.07679 -0.00088 0.00000 0.00663 0.00667 2.08346 A6 2.09482 -0.00005 0.00000 -0.01120 -0.01120 2.08362 A7 2.08596 0.00001 0.00000 0.00007 0.00037 2.08633 A8 2.09786 -0.00017 0.00000 -0.01494 -0.01773 2.08014 A9 2.04231 -0.00013 0.00000 -0.00348 -0.00262 2.03969 A10 1.96564 -0.00056 0.00000 -0.00072 -0.00192 1.96373 A11 1.94860 -0.00001 0.00000 -0.05519 -0.05489 1.89371 A12 1.85676 -0.00010 0.00000 -0.00478 -0.00422 1.85254 A13 1.94178 0.00011 0.00000 0.05432 0.05460 1.99638 A14 1.89488 0.00056 0.00000 -0.01012 -0.01068 1.88419 A15 1.84954 0.00005 0.00000 0.01575 0.01572 1.86525 A16 1.96579 0.00037 0.00000 -0.01589 -0.01878 1.94701 A17 1.95183 -0.00314 0.00000 -0.01246 -0.01233 1.93950 A18 1.89294 0.00106 0.00000 0.00760 0.00876 1.90170 A19 1.94277 0.00244 0.00000 0.00270 0.00470 1.94747 A20 1.85467 -0.00139 0.00000 0.02455 0.02537 1.88004 A21 1.84856 0.00076 0.00000 -0.00336 -0.00488 1.84368 A22 2.09538 -0.00046 0.00000 0.01082 0.00977 2.10515 A23 2.07444 0.00057 0.00000 -0.00924 -0.00896 2.06547 A24 2.03367 0.00010 0.00000 -0.00931 -0.00869 2.02498 A25 1.72625 0.00418 0.00000 -0.04220 -0.04571 1.68053 A26 1.71736 0.00590 0.00000 0.09138 0.09684 1.81420 A27 1.93341 -0.00083 0.00000 -0.00003 -0.00052 1.93289 A28 1.89867 -0.00190 0.00000 -0.01755 -0.01903 1.87965 A29 2.24257 -0.00188 0.00000 -0.08296 -0.08096 2.16161 A30 2.07655 0.00352 0.00000 0.08702 0.08626 2.16281 A31 1.87463 0.00323 0.00000 0.02386 0.02404 1.89867 A32 2.21207 0.00088 0.00000 0.02501 0.02531 2.23738 A33 2.12013 -0.00388 0.00000 -0.05576 -0.05629 2.06385 A34 1.85040 0.00071 0.00000 0.00382 0.00375 1.85414 A35 2.14076 -0.00087 0.00000 -0.00391 -0.00388 2.13688 A36 2.29202 0.00016 0.00000 0.00011 0.00014 2.29216 A37 1.85790 -0.00124 0.00000 -0.01225 -0.01265 1.84524 A38 2.13599 0.00108 0.00000 0.00852 0.00863 2.14462 A39 2.28913 0.00016 0.00000 0.00408 0.00419 2.29332 A40 1.80557 0.00039 0.00000 -0.09474 -0.09299 1.71258 A41 1.81651 0.00256 0.00000 0.08785 0.08624 1.90274 D1 -0.01744 0.00025 0.00000 -0.01950 -0.01937 -0.03681 D2 2.87288 -0.00054 0.00000 -0.02266 -0.02195 2.85093 D3 -2.91442 0.00023 0.00000 -0.01497 -0.01543 -2.92985 D4 -0.02410 -0.00056 0.00000 -0.01813 -0.01801 -0.04211 D5 0.03399 0.00019 0.00000 0.01708 0.01741 0.05140 D6 2.80866 -0.00074 0.00000 -0.04039 -0.03981 2.76885 D7 2.92949 0.00019 0.00000 0.01216 0.01311 2.94260 D8 -0.57903 -0.00074 0.00000 -0.04531 -0.04411 -0.62314 D9 0.60699 0.00030 0.00000 -0.00003 -0.00088 0.60611 D10 -2.96716 0.00087 0.00000 -0.02223 -0.02291 -2.99007 D11 -2.78751 -0.00038 0.00000 -0.00092 -0.00118 -2.78869 D12 -0.07847 0.00018 0.00000 -0.02313 -0.02321 -0.10168 D13 0.56632 0.00084 0.00000 0.12406 0.12401 0.69033 D14 2.76561 0.00054 0.00000 0.15208 0.15152 2.91713 D15 -1.50755 0.00053 0.00000 0.13987 0.14074 -1.36681 D16 -2.93330 -0.00004 0.00000 0.06879 0.06902 -2.86428 D17 -0.73400 -0.00034 0.00000 0.09681 0.09653 -0.63747 D18 1.27602 -0.00034 0.00000 0.08460 0.08574 1.36176 D19 -0.01543 -0.00094 0.00000 -0.13303 -0.13249 -0.14792 D20 2.18793 0.00009 0.00000 -0.15225 -0.15049 2.03744 D21 -2.06315 -0.00013 0.00000 -0.15881 -0.15816 -2.22131 D22 -2.21840 -0.00058 0.00000 -0.10209 -0.10079 -2.31919 D23 -0.01504 0.00046 0.00000 -0.12130 -0.11878 -0.13382 D24 2.01707 0.00023 0.00000 -0.12786 -0.12646 1.89061 D25 2.03604 -0.00104 0.00000 -0.14590 -0.14561 1.89043 D26 -2.04379 0.00000 0.00000 -0.16511 -0.16360 -2.20739 D27 -0.01168 -0.00022 0.00000 -0.17167 -0.17128 -0.18296 D28 -0.68006 -0.00151 0.00000 -0.13142 -0.12745 -0.80751 D29 1.53229 -0.00218 0.00000 -0.13284 -0.13175 1.40054 D30 -2.69451 -0.00142 0.00000 -0.10691 -0.10389 -2.79841 D31 -0.55054 -0.00001 0.00000 0.08513 0.08496 -0.46558 D32 3.01386 -0.00068 0.00000 0.10697 0.10671 3.12057 D33 -2.75876 0.00195 0.00000 0.11231 0.11225 -2.64651 D34 0.80564 0.00128 0.00000 0.13415 0.13400 0.93964 D35 1.51971 0.00061 0.00000 0.10107 0.10097 1.62068 D36 -1.19908 -0.00006 0.00000 0.12290 0.12272 -1.07636 D37 -1.63738 0.00249 0.00000 -0.04417 -0.04217 -1.67955 D38 0.57849 0.00244 0.00000 -0.07310 -0.07293 0.50556 D39 2.58699 0.00244 0.00000 -0.04461 -0.04324 2.54375 D40 -0.27080 -0.00143 0.00000 0.21987 0.22103 -0.04977 D41 0.39625 0.00093 0.00000 0.08815 0.08929 0.48554 D42 -0.12628 -0.00026 0.00000 -0.03803 -0.03844 -0.16472 D43 3.01953 -0.00043 0.00000 -0.04331 -0.04401 2.97552 D44 0.13384 -0.00009 0.00000 0.00075 0.00096 0.13480 D45 -3.02541 0.00000 0.00000 0.01957 0.01996 -3.00546 D46 0.01169 -0.00026 0.00000 -0.06043 -0.06076 -0.04908 D47 2.74276 -0.00054 0.00000 -0.09190 -0.09266 2.65009 D48 -2.73817 -0.00035 0.00000 -0.04489 -0.04802 -2.78619 D49 -0.00710 -0.00063 0.00000 -0.07637 -0.07992 -0.08702 D50 0.06784 0.00031 0.00000 0.06174 0.06161 0.12944 D51 -3.07849 0.00050 0.00000 0.06765 0.06786 -3.01062 D52 2.86081 -0.00085 0.00000 0.00658 0.00541 2.86621 D53 -0.28552 -0.00067 0.00000 0.01249 0.01166 -0.27386 D54 -1.33225 0.00115 0.00000 -0.14087 -0.14452 -1.47677 D55 2.23529 0.00222 0.00000 -0.09923 -0.10168 2.13361 D56 -0.08720 0.00006 0.00000 0.03771 0.03820 -0.04900 D57 3.07420 -0.00006 0.00000 0.01656 0.01689 3.09109 D58 -2.84443 -0.00091 0.00000 0.04560 0.04577 -2.79865 D59 0.31698 -0.00102 0.00000 0.02445 0.02446 0.34144 D60 1.24304 0.00074 0.00000 -0.04090 -0.04349 1.19955 D61 -2.36141 0.00211 0.00000 -0.05622 -0.05877 -2.42018 Item Value Threshold Converged? Maximum Force 0.005897 0.000450 NO RMS Force 0.001457 0.000300 NO Maximum Displacement 0.220820 0.001800 NO RMS Displacement 0.070939 0.001200 NO Predicted change in Energy=-3.066199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831801 -0.665660 -0.735302 2 1 0 2.103565 -1.134850 -1.659944 3 6 0 1.824231 0.729112 -0.642375 4 1 0 2.123238 1.318525 -1.487049 5 6 0 1.213468 -1.386107 0.252849 6 1 0 1.044537 -2.437518 0.114715 7 6 0 1.274021 -0.883675 1.682647 8 6 0 1.123823 0.677396 1.778631 9 6 0 1.161488 1.330925 0.398018 10 1 0 1.044352 2.398588 0.378620 11 1 0 0.550646 -1.442950 2.276899 12 1 0 2.258535 -1.148466 2.054015 13 1 0 0.226413 0.951470 2.326126 14 1 0 1.951307 1.076229 2.355308 15 8 0 -0.828560 0.011481 -2.275532 16 6 0 -0.929600 -0.667984 -0.082877 17 6 0 -0.975756 0.694223 -0.096047 18 6 0 -0.945351 -1.131586 -1.486076 19 8 0 -1.036002 -2.224837 -1.953188 20 6 0 -0.953977 1.158574 -1.502142 21 8 0 -1.023892 2.251725 -1.972494 22 1 0 -1.372920 1.340814 0.637455 23 1 0 -1.239043 -1.263373 0.742481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071894 0.000000 3 C 1.397885 2.141922 0.000000 4 H 2.141740 2.459539 1.072514 0.000000 5 C 1.370337 2.124660 2.376681 3.342150 0.000000 6 H 2.117025 2.442928 3.347933 4.223399 1.073817 7 C 2.491010 3.453136 2.882627 3.951940 1.516716 8 C 2.936817 4.008483 2.520817 3.474844 2.567897 9 C 2.391671 3.347054 1.372525 2.116269 2.721404 10 H 3.354179 4.214601 2.106606 2.410654 3.790559 11 H 3.364356 4.243255 3.855131 4.926063 2.130573 12 H 2.862777 3.717216 3.314278 4.317810 2.095909 13 H 3.816376 4.874955 3.378530 4.274691 3.276740 14 H 3.549694 4.586317 3.020387 3.853825 3.320819 15 O 3.147754 3.207863 3.196795 3.323129 3.537774 16 C 2.837429 3.450391 3.138232 3.903554 2.284985 17 C 3.184385 3.908132 2.853001 3.453752 3.040099 18 C 2.914331 3.053871 3.441601 3.926740 2.783728 19 O 3.484046 3.336307 4.315667 4.770063 3.260396 20 C 3.417081 3.825345 2.939741 3.081407 3.775344 21 O 4.265767 4.620343 3.492760 3.318275 4.815782 22 H 4.022517 4.846948 3.497702 4.091104 3.778019 23 H 3.459941 4.118397 3.907873 4.789774 2.503920 6 7 8 9 10 6 H 0.000000 7 C 2.219347 0.000000 8 C 3.532364 1.571215 0.000000 9 C 3.780886 2.562691 1.527943 0.000000 10 H 4.843300 3.539277 2.220101 1.074244 0.000000 11 H 2.430665 1.090502 2.252259 3.405540 4.313307 12 H 2.626086 1.085033 2.167297 3.176982 4.106431 13 H 4.128548 2.208915 1.086376 2.176224 2.560460 14 H 4.264845 2.180003 1.084598 2.125951 2.545288 15 O 3.901201 4.570485 4.548790 3.584564 4.031204 16 C 2.658479 2.831879 3.080878 2.932498 3.676048 17 C 3.732801 3.273379 2.814771 2.284141 2.685331 18 C 2.868387 3.876581 4.267578 3.748672 4.460733 19 O 2.941105 4.511565 5.197526 4.795892 5.580435 20 C 4.420426 4.390631 3.913089 2.848773 3.011348 21 O 5.533881 5.335840 4.600232 3.353071 3.134795 22 H 4.515877 3.612073 2.824205 2.545712 2.651242 23 H 2.643378 2.709903 3.228519 3.551279 4.330848 11 12 13 14 15 11 H 0.000000 12 H 1.747364 0.000000 13 H 2.416775 2.934841 0.000000 14 H 2.883446 2.265929 1.729646 0.000000 15 O 4.974154 5.442482 4.813711 5.505091 0.000000 16 C 2.891408 3.867993 3.124467 4.157721 2.297742 17 C 3.539532 4.298709 2.716305 3.837026 2.288659 18 C 4.061396 4.774664 4.499450 5.293516 1.394089 19 O 4.585023 5.298134 5.476783 6.195497 2.268933 20 C 4.828351 5.318733 4.011465 4.829842 1.389132 21 O 5.846977 6.208736 4.661766 5.381772 2.269071 22 H 3.759951 4.625000 2.358192 3.751201 3.247915 23 H 2.364249 3.737162 3.092091 4.272386 3.301841 16 17 18 19 20 16 C 0.000000 17 C 1.363052 0.000000 18 C 1.477885 2.294926 0.000000 19 O 2.435811 3.460276 1.192312 0.000000 20 C 2.313271 1.480945 2.290234 3.414329 0.000000 21 O 3.479116 2.439095 3.419001 4.476621 1.192098 22 H 2.179605 1.055389 3.287091 4.420273 2.187830 23 H 1.063700 2.145840 2.251686 2.869193 3.314426 21 22 23 21 O 0.000000 22 H 2.786290 0.000000 23 H 4.446717 2.609740 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892017 -0.632012 1.469761 2 1 0 -0.368914 -1.138720 2.256252 3 6 0 -0.889442 0.765130 1.424243 4 1 0 -0.392452 1.319966 2.195894 5 6 0 -1.306130 -1.317623 0.357884 6 1 0 -1.145433 -2.377728 0.299271 7 6 0 -2.428504 -0.746747 -0.487577 8 6 0 -2.330286 0.813610 -0.643639 9 6 0 -1.249881 1.401539 0.262825 10 1 0 -1.107653 2.464374 0.198379 11 1 0 -2.462834 -1.292308 -1.431176 12 1 0 -3.348981 -0.972821 0.040542 13 1 0 -2.177128 1.094390 -1.681866 14 1 0 -3.278072 1.256699 -0.357762 15 8 0 2.009859 -0.084907 0.379738 16 6 0 0.337876 -0.661540 -1.087091 17 6 0 0.445409 0.697232 -1.096308 18 6 0 1.413389 -1.191433 -0.223012 19 8 0 1.778047 -2.307283 -0.014423 20 6 0 1.546091 1.094696 -0.188718 21 8 0 2.009836 2.162581 0.067523 22 1 0 0.158368 1.369391 -1.857659 23 1 0 -0.137862 -1.223480 -1.854785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278813 0.8717378 0.6628450 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.8027047463 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.003291 0.010093 0.013741 Ang= -1.99 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607152937 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0020 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 -0.008553516 -0.006005122 0.003055495 2 1 -0.000151145 0.000108921 -0.000394070 3 6 -0.006231682 0.008277663 0.003507633 4 1 -0.000284047 -0.000428396 -0.000352261 5 6 0.009294666 0.002220620 -0.004336898 6 1 -0.000319728 0.000096132 -0.000237099 7 6 -0.003166909 -0.002090824 -0.000063128 8 6 -0.007676633 -0.005768153 -0.000232173 9 6 0.010516980 0.001735301 0.003605300 10 1 -0.002890910 -0.000193690 -0.000065162 11 1 0.002547863 0.009869368 0.001193165 12 1 -0.000533041 -0.001130578 0.000791641 13 1 0.001154399 -0.000406760 -0.003674070 14 1 0.001686704 -0.001066406 -0.002148526 15 8 0.000403005 -0.001801309 -0.003228789 16 6 -0.007910478 0.007492269 0.002537010 17 6 0.005108173 -0.001484443 -0.007461917 18 6 0.001501777 -0.006480675 -0.000453164 19 8 0.000809854 0.001138097 0.000158133 20 6 0.001907574 0.000011159 0.000004793 21 8 0.000022857 -0.001756220 0.000606539 22 1 0.002782136 0.003693097 0.010473121 23 1 -0.000017898 -0.006030051 -0.003285569 ------------------------------------------------------------------- Cartesian Forces: Max 0.010516980 RMS 0.004129392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014000310 RMS 0.003363741 Search for a saddle point. Step number 15 out of a maximum of 137 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 --- -0.29475 -0.00060 0.00883 0.01407 0.01839 Eigenvalues --- 0.02038 0.02097 0.02238 0.02500 0.02795 Eigenvalues --- 0.03178 0.03327 0.03494 0.03726 0.04556 Eigenvalues --- 0.06008 0.06087 0.06117 0.06919 0.07234 Eigenvalues --- 0.08020 0.08231 0.09217 0.10508 0.11072 Eigenvalues --- 0.12363 0.12807 0.14077 0.14306 0.14514 Eigenvalues --- 0.16271 0.17381 0.20491 0.20645 0.23298 Eigenvalues --- 0.23508 0.23932 0.24424 0.27030 0.28531 Eigenvalues --- 0.28984 0.29260 0.30138 0.33159 0.35914 Eigenvalues --- 0.36123 0.36663 0.36936 0.37495 0.38609 Eigenvalues --- 0.39611 0.39821 0.39831 0.39923 0.40066 Eigenvalues --- 0.43893 0.48709 0.51374 0.51986 0.53645 Eigenvalues --- 0.87824 1.01822 1.03689 Eigenvectors required to have negative eigenvalues: A26 A25 R2 R19 D28 1 -0.29308 -0.28411 -0.20649 0.20179 0.20075 D38 R3 D9 D13 R5 1 -0.18572 0.18184 0.17839 0.17282 0.17119 RFO step: Lambda0=1.087610056D-06 Lambda=-5.67627962D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08449604 RMS(Int)= 0.00496276 Iteration 2 RMS(Cart)= 0.01694945 RMS(Int)= 0.00099687 Iteration 3 RMS(Cart)= 0.00012429 RMS(Int)= 0.00099497 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00099497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02559 0.00025 0.00000 0.00045 0.00045 2.02604 R2 2.64162 0.00618 0.00000 -0.00322 -0.00267 2.63895 R3 2.58956 -0.00544 0.00000 -0.00004 0.00001 2.58957 R4 2.02676 -0.00004 0.00000 -0.00064 -0.00064 2.02612 R5 2.59370 -0.00649 0.00000 -0.00218 -0.00170 2.59200 R6 2.02922 -0.00001 0.00000 0.00029 0.00029 2.02950 R7 2.86618 0.00139 0.00000 0.00259 0.00208 2.86826 R8 2.96917 -0.00528 0.00000 -0.01778 -0.01838 2.95079 R9 2.06075 -0.00418 0.00000 -0.01398 -0.01404 2.04671 R10 2.05041 0.00006 0.00000 0.00069 0.00069 2.05110 R11 2.88739 -0.00511 0.00000 -0.01662 -0.01653 2.87086 R12 2.05295 -0.00726 0.00000 -0.00641 -0.00640 2.04655 R13 2.04959 -0.00025 0.00000 0.00081 0.00081 2.05041 R14 2.03003 0.00012 0.00000 -0.00014 -0.00014 2.02988 R15 4.46778 0.00041 0.00000 -0.03996 -0.03887 4.42891 R16 4.45634 -0.00359 0.00000 -0.07475 -0.07585 4.38049 R17 2.63445 0.00019 0.00000 0.00058 0.00075 2.63520 R18 2.62508 0.00328 0.00000 0.00680 0.00679 2.63186 R19 2.57579 -0.00039 0.00000 0.01194 0.01188 2.58767 R20 2.79280 0.00186 0.00000 0.00309 0.00319 2.79599 R21 2.01010 -0.00098 0.00000 0.00004 0.00053 2.01063 R22 2.79858 0.00138 0.00000 0.00228 0.00212 2.80071 R23 1.99440 0.01103 0.00000 0.01581 0.01538 2.00977 R24 2.25314 -0.00117 0.00000 -0.00088 -0.00088 2.25227 R25 2.25274 -0.00185 0.00000 -0.00073 -0.00073 2.25201 A1 2.08916 -0.00022 0.00000 -0.00335 -0.00289 2.08627 A2 2.10170 0.00000 0.00000 -0.00621 -0.00594 2.09576 A3 2.06484 0.00041 0.00000 0.01042 0.00977 2.07462 A4 2.08802 0.00026 0.00000 -0.00199 -0.00182 2.08620 A5 2.08346 -0.00074 0.00000 -0.00776 -0.00795 2.07551 A6 2.08362 0.00066 0.00000 0.01000 0.01011 2.09372 A7 2.08633 0.00022 0.00000 -0.00542 -0.00476 2.08157 A8 2.08014 0.00126 0.00000 0.01917 0.01713 2.09727 A9 2.03969 -0.00013 0.00000 -0.00395 -0.00295 2.03674 A10 1.96373 -0.00245 0.00000 0.00119 -0.00053 1.96320 A11 1.89371 0.00339 0.00000 0.03234 0.03264 1.92635 A12 1.85254 0.00286 0.00000 0.00905 0.00952 1.86206 A13 1.99638 -0.00251 0.00000 -0.03493 -0.03470 1.96167 A14 1.88419 -0.00126 0.00000 0.00707 0.00727 1.89147 A15 1.86525 0.00046 0.00000 -0.01292 -0.01274 1.85251 A16 1.94701 0.00485 0.00000 0.01774 0.01503 1.96204 A17 1.93950 0.00275 0.00000 0.01067 0.01067 1.95017 A18 1.90170 -0.00267 0.00000 -0.00914 -0.00777 1.89393 A19 1.94747 -0.00677 0.00000 -0.01180 -0.00991 1.93756 A20 1.88004 -0.00087 0.00000 -0.02125 -0.02070 1.85934 A21 1.84368 0.00248 0.00000 0.01214 0.01101 1.85469 A22 2.10515 -0.00002 0.00000 -0.00696 -0.00799 2.09716 A23 2.06547 0.00079 0.00000 0.01040 0.01071 2.07618 A24 2.02498 0.00041 0.00000 0.00556 0.00607 2.03105 A25 1.68053 -0.00281 0.00000 0.05253 0.04843 1.72896 A26 1.81420 -0.01400 0.00000 -0.07312 -0.06981 1.74439 A27 1.93289 -0.00095 0.00000 -0.00066 -0.00085 1.93204 A28 1.87965 0.00331 0.00000 0.00948 0.00859 1.88824 A29 2.16161 0.00340 0.00000 0.04788 0.04872 2.21033 A30 2.16281 -0.00524 0.00000 -0.05141 -0.05115 2.11166 A31 1.89867 -0.00299 0.00000 -0.01116 -0.01110 1.88757 A32 2.23738 -0.00355 0.00000 -0.01227 -0.01217 2.22521 A33 2.06385 0.00629 0.00000 0.03246 0.03210 2.09594 A34 1.85414 -0.00119 0.00000 -0.00178 -0.00180 1.85234 A35 2.13688 0.00022 0.00000 0.00094 0.00094 2.13782 A36 2.29216 0.00098 0.00000 0.00085 0.00085 2.29301 A37 1.84524 0.00192 0.00000 0.00658 0.00617 1.85141 A38 2.14462 -0.00111 0.00000 -0.00458 -0.00439 2.14023 A39 2.29332 -0.00081 0.00000 -0.00198 -0.00179 2.29153 A40 1.71258 0.00208 0.00000 0.09646 0.09700 1.80958 A41 1.90274 -0.01095 0.00000 -0.07112 -0.07328 1.82946 D1 -0.03681 -0.00024 0.00000 0.02865 0.02874 -0.00806 D2 2.85093 0.00069 0.00000 0.03119 0.03170 2.88263 D3 -2.92985 -0.00108 0.00000 0.02568 0.02538 -2.90447 D4 -0.04211 -0.00015 0.00000 0.02823 0.02834 -0.01378 D5 0.05140 -0.00129 0.00000 -0.00039 -0.00014 0.05126 D6 2.76885 0.00222 0.00000 0.02428 0.02471 2.79356 D7 2.94260 -0.00047 0.00000 0.00304 0.00370 2.94630 D8 -0.62314 0.00304 0.00000 0.02771 0.02856 -0.59458 D9 0.60611 -0.00346 0.00000 0.00022 -0.00040 0.60571 D10 -2.99007 -0.00047 0.00000 0.02377 0.02332 -2.96675 D11 -2.78869 -0.00259 0.00000 0.00100 0.00080 -2.78789 D12 -0.10168 0.00040 0.00000 0.02456 0.02452 -0.07716 D13 0.69033 -0.00340 0.00000 -0.11536 -0.11513 0.57519 D14 2.91713 -0.00587 0.00000 -0.13506 -0.13570 2.78144 D15 -1.36681 -0.00231 0.00000 -0.13022 -0.12968 -1.49649 D16 -2.86428 0.00008 0.00000 -0.09189 -0.09149 -2.95577 D17 -0.63747 -0.00238 0.00000 -0.11159 -0.11206 -0.74953 D18 1.36176 0.00118 0.00000 -0.10674 -0.10604 1.25572 D19 -0.14792 0.00050 0.00000 0.13119 0.13143 -0.01649 D20 2.03744 -0.00265 0.00000 0.13711 0.13812 2.17556 D21 -2.22131 0.00033 0.00000 0.15249 0.15293 -2.06838 D22 -2.31919 -0.00005 0.00000 0.11440 0.11559 -2.20360 D23 -0.13382 -0.00320 0.00000 0.12033 0.12228 -0.01155 D24 1.89061 -0.00022 0.00000 0.13570 0.13709 2.02769 D25 1.89043 0.00180 0.00000 0.14739 0.14744 2.03787 D26 -2.20739 -0.00135 0.00000 0.15332 0.15413 -2.05326 D27 -0.18296 0.00163 0.00000 0.16869 0.16894 -0.01402 D28 -0.80751 0.00993 0.00000 0.13397 0.13613 -0.67138 D29 1.40054 0.00753 0.00000 0.13554 0.13518 1.53572 D30 -2.79841 0.00475 0.00000 0.11438 0.11577 -2.68264 D31 -0.46558 0.00239 0.00000 -0.08796 -0.08829 -0.55387 D32 3.12057 -0.00063 0.00000 -0.11230 -0.11270 3.00787 D33 -2.64651 0.00022 0.00000 -0.10652 -0.10626 -2.75277 D34 0.93964 -0.00280 0.00000 -0.13086 -0.13067 0.80897 D35 1.62068 0.00143 0.00000 -0.10218 -0.10224 1.51844 D36 -1.07636 -0.00160 0.00000 -0.12652 -0.12666 -1.20301 D37 -1.67955 -0.00122 0.00000 0.07664 0.07944 -1.60011 D38 0.50556 0.00214 0.00000 0.09912 0.09981 0.60537 D39 2.54375 -0.00093 0.00000 0.07484 0.07649 2.62024 D40 -0.04977 0.00639 0.00000 -0.22605 -0.22449 -0.27425 D41 0.48554 0.00646 0.00000 -0.13663 -0.13670 0.34884 D42 -0.16472 0.00077 0.00000 0.01406 0.01399 -0.15073 D43 2.97552 0.00201 0.00000 0.01946 0.01952 2.99504 D44 0.13480 -0.00001 0.00000 0.01734 0.01731 0.15210 D45 -3.00546 0.00028 0.00000 0.01049 0.01065 -2.99480 D46 -0.04908 0.00071 0.00000 0.05199 0.05162 0.00254 D47 2.65009 0.00174 0.00000 0.08311 0.08240 2.73249 D48 -2.78619 -0.00149 0.00000 0.05194 0.05031 -2.73588 D49 -0.08702 -0.00047 0.00000 0.08306 0.08110 -0.00593 D50 0.12944 -0.00066 0.00000 -0.04128 -0.04119 0.08825 D51 -3.01062 -0.00205 0.00000 -0.04735 -0.04741 -3.05803 D52 2.86621 0.00403 0.00000 -0.01265 -0.01238 2.85383 D53 -0.27386 0.00264 0.00000 -0.01872 -0.01860 -0.29246 D54 -1.47677 0.00072 0.00000 0.15803 0.15639 -1.32037 D55 2.13361 -0.00421 0.00000 0.13893 0.13742 2.27103 D56 -0.04900 -0.00046 0.00000 -0.04397 -0.04352 -0.09252 D57 3.09109 -0.00078 0.00000 -0.03630 -0.03606 3.05503 D58 -2.79865 0.00120 0.00000 -0.05993 -0.05980 -2.85845 D59 0.34144 0.00088 0.00000 -0.05226 -0.05234 0.28910 D60 1.19955 0.00085 0.00000 0.07995 0.07711 1.27666 D61 -2.42018 -0.00031 0.00000 0.10299 0.10031 -2.31987 Item Value Threshold Converged? Maximum Force 0.014000 0.000450 NO RMS Force 0.003364 0.000300 NO Maximum Displacement 0.232210 0.001800 NO RMS Displacement 0.079831 0.001200 NO Predicted change in Energy=-3.294854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798525 -0.669991 -0.728020 2 1 0 2.074227 -1.156538 -1.642750 3 6 0 1.769826 0.725058 -0.671856 4 1 0 2.031029 1.294467 -1.541976 5 6 0 1.202343 -1.384982 0.277560 6 1 0 1.059389 -2.442470 0.156357 7 6 0 1.217242 -0.857578 1.700721 8 6 0 1.163604 0.701855 1.760224 9 6 0 1.131961 1.333565 0.378957 10 1 0 0.966542 2.394315 0.343112 11 1 0 0.429387 -1.320070 2.282469 12 1 0 2.152032 -1.184937 2.144666 13 1 0 0.337220 1.051900 2.366378 14 1 0 2.067264 1.059521 2.242676 15 8 0 -0.783974 0.053751 -2.271935 16 6 0 -0.915771 -0.712560 -0.109616 17 6 0 -0.938368 0.655686 -0.059848 18 6 0 -0.892072 -1.122665 -1.531020 19 8 0 -0.943287 -2.198381 -2.041623 20 6 0 -0.933454 1.168388 -1.450403 21 8 0 -1.024701 2.276008 -1.880550 22 1 0 -1.293490 1.268848 0.733251 23 1 0 -1.249151 -1.381133 0.647962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072134 0.000000 3 C 1.396474 2.139088 0.000000 4 H 2.139083 2.453456 1.072176 0.000000 5 C 1.370341 2.121311 2.382372 3.343183 0.000000 6 H 2.114267 2.433167 3.350207 4.218188 1.073968 7 C 2.504369 3.464477 2.905032 3.976007 1.517816 8 C 2.911434 3.982850 2.506603 3.465276 2.560212 9 C 2.384102 3.343020 1.371628 2.121282 2.721348 10 H 3.351043 4.216535 2.112308 2.428241 3.787213 11 H 3.370487 4.259059 3.835018 4.901779 2.149729 12 H 2.939807 3.788322 3.424465 4.444481 2.104284 13 H 3.830877 4.895661 3.374915 4.266504 3.324153 14 H 3.447966 4.472975 2.948700 3.792111 3.253515 15 O 3.094637 3.167016 3.087524 3.161718 3.537702 16 C 2.784176 3.389352 3.097627 3.842323 2.255763 17 C 3.113592 3.855576 2.777351 3.379654 2.976712 18 C 2.844123 2.968596 3.352304 3.793042 2.779631 19 O 3.402802 3.217130 4.217077 4.614780 3.262508 20 C 3.371229 3.806366 2.847876 2.968576 3.750625 21 O 4.240028 4.630581 3.416983 3.227312 4.797918 22 H 3.931280 4.782196 3.413787 4.028616 3.671464 23 H 3.418680 4.042604 3.910522 4.765946 2.479322 6 7 8 9 10 6 H 0.000000 7 C 2.218526 0.000000 8 C 3.531293 1.561490 0.000000 9 C 3.783287 2.560360 1.519196 0.000000 10 H 4.841279 3.532812 2.216181 1.074168 0.000000 11 H 2.485364 1.083072 2.213593 3.340471 4.224487 12 H 2.593961 1.085396 2.164434 3.240545 4.178759 13 H 4.197182 2.205367 1.082988 2.158886 2.508331 14 H 4.199104 2.165992 1.085028 2.103174 2.569359 15 O 3.940268 4.540637 4.524534 3.512259 3.921865 16 C 2.639050 2.801446 3.133795 2.935735 3.660702 17 C 3.692742 3.168000 2.780842 2.222236 2.610343 18 C 2.897814 3.868285 4.288002 3.711844 4.397268 19 O 2.983522 4.524464 5.225361 4.758204 5.516091 20 C 4.426217 4.319678 3.863086 2.764015 2.886101 21 O 5.545850 5.260340 4.530107 3.262631 2.987260 22 H 4.432011 3.429499 2.722768 2.452045 2.554727 23 H 2.587946 2.732308 3.375996 3.621000 4.388193 11 12 13 14 15 11 H 0.000000 12 H 1.733423 0.000000 13 H 2.375242 2.888969 0.000000 14 H 2.889061 2.248195 1.734478 0.000000 15 O 4.909402 5.446178 4.875175 5.433494 0.000000 16 C 2.810799 3.836189 3.288442 4.191903 2.297875 17 C 3.355714 4.218809 2.769600 3.807693 2.297715 18 C 4.040782 4.772957 4.629212 5.268813 1.394488 19 O 4.620978 5.304063 5.624455 6.167054 2.269477 20 C 4.688720 5.289886 4.024425 4.759727 1.392722 21 O 5.690068 6.186449 4.624897 5.295384 2.269263 22 H 3.474317 4.459235 2.318056 3.690102 3.281343 23 H 2.343679 3.721110 3.374785 4.415712 3.286500 16 17 18 19 20 16 C 0.000000 17 C 1.369337 0.000000 18 C 1.479573 2.308467 0.000000 19 O 2.437431 3.474644 1.191849 0.000000 20 C 2.309976 1.482070 2.292844 3.418299 0.000000 21 O 3.475574 2.438822 3.419172 4.478027 1.191711 22 H 2.186110 1.063526 3.317739 4.454688 2.215415 23 H 1.063981 2.178580 2.223123 2.827599 3.317055 21 22 23 21 O 0.000000 22 H 2.813997 0.000000 23 H 4.451790 2.651724 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829162 -0.697486 1.431790 2 1 0 -0.292060 -1.236128 2.187340 3 6 0 -0.805378 0.698784 1.433472 4 1 0 -0.256347 1.217057 2.194733 5 6 0 -1.285866 -1.350026 0.316689 6 1 0 -1.141063 -2.410892 0.233005 7 6 0 -2.401093 -0.746143 -0.517191 8 6 0 -2.358739 0.814716 -0.530374 9 6 0 -1.224317 1.370623 0.313434 10 1 0 -1.056365 2.429620 0.248965 11 1 0 -2.396371 -1.167515 -1.514923 12 1 0 -3.335293 -1.059207 -0.061840 13 1 0 -2.320264 1.206382 -1.539324 14 1 0 -3.279488 1.188060 -0.094344 15 8 0 1.996150 -0.030235 0.359800 16 6 0 0.339161 -0.676211 -1.095305 17 6 0 0.363300 0.692882 -1.086020 18 6 0 1.433669 -1.163309 -0.227017 19 8 0 1.829636 -2.264587 -0.001405 20 6 0 1.478403 1.129053 -0.212619 21 8 0 1.914496 2.212564 0.024030 22 1 0 -0.024497 1.352204 -1.824934 23 1 0 -0.080376 -1.298819 -1.849231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360936 0.8934847 0.6719561 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3113653901 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.007374 -0.008635 -0.009863 Ang= -1.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610170349 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0019 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 -0.000795169 -0.001008587 0.001050421 2 1 -0.000093905 -0.000001410 -0.000055222 3 6 -0.000819213 0.001277408 0.000954728 4 1 -0.000096219 -0.000028923 -0.000046487 5 6 0.000735005 0.001226338 -0.000795333 6 1 -0.000105943 0.000067984 -0.000034606 7 6 0.000517509 -0.001510949 0.000105861 8 6 -0.000113564 0.000010729 0.000674934 9 6 0.002732543 0.000604359 0.000369718 10 1 -0.000718806 -0.000088416 -0.000105228 11 1 -0.000738153 0.002844912 -0.000356248 12 1 0.000178749 -0.000179899 -0.000446717 13 1 -0.000394155 -0.001175523 -0.001321914 14 1 0.000218856 -0.000249801 -0.000040998 15 8 -0.000023908 -0.000166639 -0.000530269 16 6 -0.001158922 0.001449549 0.000724906 17 6 0.001411009 -0.000852527 -0.002288331 18 6 -0.000672810 -0.000851689 0.000197662 19 8 0.000319366 0.000064945 -0.000070427 20 6 -0.000294986 -0.000063214 0.000298507 21 8 0.000345489 -0.000082359 0.000057009 22 1 -0.000491491 -0.000131201 0.001542512 23 1 0.000058719 -0.001155088 0.000115521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844912 RMS 0.000855556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003102977 RMS 0.000703809 Search for a saddle point. Step number 16 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28825 0.00246 0.00447 0.01336 0.01905 Eigenvalues --- 0.02041 0.02111 0.02239 0.02489 0.02806 Eigenvalues --- 0.03176 0.03338 0.03500 0.03725 0.04579 Eigenvalues --- 0.05999 0.06034 0.06121 0.06868 0.07241 Eigenvalues --- 0.08047 0.08164 0.09175 0.10684 0.11195 Eigenvalues --- 0.12593 0.12745 0.14081 0.14350 0.14517 Eigenvalues --- 0.16586 0.17730 0.20509 0.20742 0.23293 Eigenvalues --- 0.23508 0.23871 0.24633 0.26985 0.28567 Eigenvalues --- 0.28988 0.29243 0.30306 0.33328 0.35944 Eigenvalues --- 0.36134 0.36655 0.36946 0.37537 0.38656 Eigenvalues --- 0.39624 0.39825 0.39832 0.39925 0.40062 Eigenvalues --- 0.44281 0.48756 0.51394 0.52053 0.53701 Eigenvalues --- 0.88651 1.01826 1.03711 Eigenvectors required to have negative eigenvalues: A25 A26 R2 R19 D28 1 0.29490 0.29190 0.20807 -0.20378 -0.19901 D38 R3 D9 D48 D13 1 0.19012 -0.18220 -0.18040 -0.17986 -0.17427 RFO step: Lambda0=2.546349582D-05 Lambda=-5.44732245D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03170243 RMS(Int)= 0.00036506 Iteration 2 RMS(Cart)= 0.00049481 RMS(Int)= 0.00006582 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02604 0.00002 0.00000 0.00021 0.00021 2.02625 R2 2.63895 0.00088 0.00000 -0.00275 -0.00272 2.63623 R3 2.58957 -0.00098 0.00000 0.00222 0.00222 2.59179 R4 2.02612 0.00000 0.00000 0.00011 0.00011 2.02623 R5 2.59200 -0.00150 0.00000 -0.00069 -0.00066 2.59134 R6 2.02950 -0.00005 0.00000 0.00012 0.00012 2.02962 R7 2.86826 -0.00033 0.00000 0.00453 0.00452 2.87277 R8 2.95079 -0.00118 0.00000 -0.00174 -0.00182 2.94897 R9 2.04671 0.00003 0.00000 0.00040 0.00039 2.04710 R10 2.05110 0.00003 0.00000 -0.00115 -0.00115 2.04995 R11 2.87086 -0.00095 0.00000 -0.00166 -0.00166 2.86920 R12 2.04655 -0.00104 0.00000 -0.00042 -0.00044 2.04611 R13 2.05041 0.00008 0.00000 0.00063 0.00063 2.05104 R14 2.02988 0.00003 0.00000 -0.00026 -0.00026 2.02962 R15 4.42891 -0.00006 0.00000 -0.11648 -0.11644 4.31247 R16 4.38049 0.00036 0.00000 -0.13880 -0.13885 4.24164 R17 2.63520 0.00032 0.00000 -0.00081 -0.00081 2.63439 R18 2.63186 0.00053 0.00000 0.00586 0.00584 2.63771 R19 2.58767 -0.00095 0.00000 0.00417 0.00423 2.59191 R20 2.79599 0.00016 0.00000 -0.00109 -0.00108 2.79490 R21 2.01063 -0.00030 0.00000 -0.00108 -0.00104 2.00960 R22 2.80071 -0.00017 0.00000 -0.00407 -0.00407 2.79664 R23 2.00977 0.00179 0.00000 0.00129 0.00130 2.01108 R24 2.25227 -0.00004 0.00000 0.00004 0.00004 2.25231 R25 2.25201 -0.00012 0.00000 -0.00047 -0.00047 2.25154 A1 2.08627 -0.00014 0.00000 -0.00013 -0.00012 2.08615 A2 2.09576 -0.00010 0.00000 -0.00129 -0.00127 2.09449 A3 2.07462 0.00021 0.00000 0.00081 0.00077 2.07539 A4 2.08620 0.00012 0.00000 -0.00032 -0.00032 2.08589 A5 2.07551 -0.00031 0.00000 -0.00036 -0.00037 2.07514 A6 2.09372 0.00014 0.00000 0.00019 0.00019 2.09391 A7 2.08157 0.00014 0.00000 -0.00239 -0.00239 2.07918 A8 2.09727 -0.00007 0.00000 -0.00127 -0.00136 2.09590 A9 2.03674 0.00000 0.00000 -0.00217 -0.00221 2.03453 A10 1.96320 -0.00062 0.00000 -0.00463 -0.00472 1.95848 A11 1.92635 0.00158 0.00000 0.00747 0.00727 1.93362 A12 1.86206 0.00012 0.00000 0.00033 0.00028 1.86234 A13 1.96167 -0.00142 0.00000 -0.02331 -0.02328 1.93839 A14 1.89147 0.00028 0.00000 0.00594 0.00601 1.89748 A15 1.85251 0.00015 0.00000 0.01679 0.01682 1.86934 A16 1.96204 0.00105 0.00000 0.00422 0.00411 1.96615 A17 1.95017 -0.00088 0.00000 0.00105 0.00099 1.95116 A18 1.89393 0.00017 0.00000 0.00015 0.00012 1.89405 A19 1.93756 -0.00027 0.00000 -0.01845 -0.01836 1.91920 A20 1.85934 -0.00073 0.00000 0.01115 0.01114 1.87047 A21 1.85469 0.00066 0.00000 0.00284 0.00287 1.85756 A22 2.09716 -0.00032 0.00000 0.00725 0.00703 2.10419 A23 2.07618 0.00031 0.00000 0.00313 0.00292 2.07911 A24 2.03105 0.00018 0.00000 0.00352 0.00330 2.03435 A25 1.72896 0.00310 0.00000 0.01469 0.01461 1.74357 A26 1.74439 0.00066 0.00000 0.02794 0.02798 1.77237 A27 1.93204 -0.00020 0.00000 0.00145 0.00144 1.93348 A28 1.88824 0.00036 0.00000 0.00210 0.00205 1.89029 A29 2.21033 0.00031 0.00000 -0.00752 -0.00746 2.20287 A30 2.11166 -0.00049 0.00000 0.00336 0.00334 2.11500 A31 1.88757 0.00015 0.00000 -0.00067 -0.00069 1.88688 A32 2.22521 -0.00158 0.00000 -0.02771 -0.02758 2.19762 A33 2.09594 0.00130 0.00000 0.02353 0.02337 2.11931 A34 1.85234 -0.00026 0.00000 -0.00270 -0.00270 1.84964 A35 2.13782 0.00000 0.00000 0.00159 0.00158 2.13940 A36 2.29301 0.00025 0.00000 0.00108 0.00107 2.29409 A37 1.85141 -0.00005 0.00000 -0.00089 -0.00089 1.85052 A38 2.14023 0.00002 0.00000 -0.00355 -0.00355 2.13668 A39 2.29153 0.00002 0.00000 0.00441 0.00441 2.29594 A40 1.80958 0.00152 0.00000 0.02065 0.02076 1.83035 A41 1.82946 -0.00116 0.00000 0.01485 0.01492 1.84439 D1 -0.00806 -0.00004 0.00000 0.00480 0.00479 -0.00328 D2 2.88263 -0.00022 0.00000 0.00266 0.00263 2.88525 D3 -2.90447 0.00010 0.00000 0.00777 0.00779 -2.89668 D4 -0.01378 -0.00008 0.00000 0.00563 0.00562 -0.00815 D5 0.05126 -0.00015 0.00000 0.01333 0.01330 0.06456 D6 2.79356 0.00005 0.00000 -0.00362 -0.00364 2.78993 D7 2.94630 -0.00030 0.00000 0.01051 0.01045 2.95676 D8 -0.59458 -0.00009 0.00000 -0.00643 -0.00648 -0.60106 D9 0.60571 -0.00015 0.00000 -0.01809 -0.01807 0.58764 D10 -2.96675 0.00036 0.00000 0.01879 0.01884 -2.94791 D11 -2.78789 -0.00033 0.00000 -0.02031 -0.02032 -2.80820 D12 -0.07716 0.00017 0.00000 0.01657 0.01659 -0.06057 D13 0.57519 0.00007 0.00000 0.01873 0.01872 0.59392 D14 2.78144 -0.00104 0.00000 -0.00984 -0.00993 2.77151 D15 -1.49649 0.00000 0.00000 0.01390 0.01388 -1.48261 D16 -2.95577 0.00030 0.00000 0.00216 0.00216 -2.95362 D17 -0.74953 -0.00081 0.00000 -0.02641 -0.02649 -0.77602 D18 1.25572 0.00024 0.00000 -0.00268 -0.00268 1.25304 D19 -0.01649 -0.00010 0.00000 -0.02893 -0.02886 -0.04535 D20 2.17556 -0.00033 0.00000 -0.04944 -0.04935 2.12621 D21 -2.06838 0.00007 0.00000 -0.04528 -0.04519 -2.11358 D22 -2.20360 -0.00060 0.00000 -0.01666 -0.01671 -2.22031 D23 -0.01155 -0.00083 0.00000 -0.03717 -0.03720 -0.04875 D24 2.02769 -0.00043 0.00000 -0.03301 -0.03304 1.99465 D25 2.03787 -0.00014 0.00000 -0.02745 -0.02746 2.01041 D26 -2.05326 -0.00038 0.00000 -0.04797 -0.04796 -2.10122 D27 -0.01402 0.00003 0.00000 -0.04381 -0.04380 -0.05782 D28 -0.67138 0.00156 0.00000 0.02510 0.02520 -0.64617 D29 1.53572 0.00089 0.00000 0.00698 0.00704 1.54276 D30 -2.68264 0.00055 0.00000 0.01183 0.01174 -2.67091 D31 -0.55387 -0.00002 0.00000 0.02970 0.02972 -0.52414 D32 3.00787 -0.00054 0.00000 -0.00613 -0.00615 3.00171 D33 -2.75277 0.00056 0.00000 0.03959 0.03960 -2.71317 D34 0.80897 0.00003 0.00000 0.00375 0.00373 0.81269 D35 1.51844 0.00032 0.00000 0.03933 0.03940 1.55784 D36 -1.20301 -0.00021 0.00000 0.00349 0.00353 -1.19949 D37 -1.60011 0.00116 0.00000 0.01872 0.01876 -1.58136 D38 0.60537 0.00166 0.00000 0.01077 0.01083 0.61620 D39 2.62024 0.00103 0.00000 0.01624 0.01631 2.63655 D40 -0.27425 0.00107 0.00000 0.00566 0.00564 -0.26861 D41 0.34884 0.00259 0.00000 0.00220 0.00222 0.35105 D42 -0.15073 0.00001 0.00000 -0.00755 -0.00757 -0.15830 D43 2.99504 0.00035 0.00000 -0.00200 -0.00199 2.99305 D44 0.15210 0.00002 0.00000 0.00100 0.00101 0.15311 D45 -2.99480 0.00004 0.00000 -0.00311 -0.00303 -2.99784 D46 0.00254 0.00000 0.00000 -0.01147 -0.01152 -0.00898 D47 2.73249 0.00007 0.00000 -0.01716 -0.01704 2.71545 D48 -2.73588 -0.00033 0.00000 -0.00728 -0.00735 -2.74323 D49 -0.00593 -0.00027 0.00000 -0.01297 -0.01288 -0.01881 D50 0.08825 0.00002 0.00000 0.01198 0.01201 0.10027 D51 -3.05803 -0.00037 0.00000 0.00574 0.00574 -3.05230 D52 2.85383 0.00054 0.00000 0.00510 0.00514 2.85897 D53 -0.29246 0.00015 0.00000 -0.00114 -0.00113 -0.29359 D54 -1.32037 0.00070 0.00000 0.01035 0.01023 -1.31014 D55 2.27103 0.00012 0.00000 0.01574 0.01560 2.28663 D56 -0.09252 -0.00003 0.00000 0.00705 0.00705 -0.08546 D57 3.05503 -0.00005 0.00000 0.01169 0.01165 3.06668 D58 -2.85845 0.00069 0.00000 0.02595 0.02612 -2.83233 D59 0.28910 0.00066 0.00000 0.03060 0.03071 0.31981 D60 1.27666 -0.00022 0.00000 -0.00590 -0.00585 1.27081 D61 -2.31987 -0.00049 0.00000 -0.01906 -0.01913 -2.33901 Item Value Threshold Converged? Maximum Force 0.003103 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.109823 0.001800 NO RMS Displacement 0.031727 0.001200 NO Predicted change in Energy=-2.769702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.799381 -0.642436 -0.739691 2 1 0 2.071432 -1.119836 -1.660445 3 6 0 1.786931 0.750540 -0.664963 4 1 0 2.052514 1.328206 -1.528357 5 6 0 1.189288 -1.365206 0.253506 6 1 0 1.044702 -2.420851 0.118416 7 6 0 1.211171 -0.859839 1.687085 8 6 0 1.155909 0.697789 1.764437 9 6 0 1.156646 1.351715 0.394156 10 1 0 0.986341 2.411830 0.367864 11 1 0 0.411133 -1.306930 2.264613 12 1 0 2.145837 -1.197052 2.122339 13 1 0 0.304260 1.041834 2.337746 14 1 0 2.039937 1.048598 2.287351 15 8 0 -0.801296 0.012770 -2.269462 16 6 0 -0.903042 -0.720446 -0.097394 17 6 0 -0.908846 0.650732 -0.064800 18 6 0 -0.920023 -1.151555 -1.512065 19 8 0 -1.001403 -2.233105 -2.006214 20 6 0 -0.917146 1.144028 -1.460059 21 8 0 -0.990644 2.245477 -1.908374 22 1 0 -1.257138 1.254569 0.739333 23 1 0 -1.229622 -1.368778 0.679717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072246 0.000000 3 C 1.395034 2.137810 0.000000 4 H 2.137639 2.451677 1.072232 0.000000 5 C 1.371514 2.121695 2.382675 3.342853 0.000000 6 H 2.113918 2.431287 3.349971 4.216987 1.074030 7 C 2.506491 3.466065 2.908084 3.979255 1.520205 8 C 2.912201 3.983938 2.510569 3.470420 2.557338 9 C 2.382300 3.341674 1.371279 2.121129 2.720755 10 H 3.349067 4.214751 2.113661 2.430354 3.784213 11 H 3.375592 4.265873 3.835155 4.901499 2.157191 12 H 2.935787 3.784303 3.419207 4.439957 2.106133 13 H 3.813498 4.876602 3.361462 4.252664 3.304720 14 H 3.475693 4.504242 2.978089 3.825960 3.269033 15 O 3.087559 3.147422 3.133311 3.228598 3.496657 16 C 2.778799 3.383805 3.117994 3.870393 2.217362 17 C 3.076078 3.816157 2.763579 3.372036 2.927028 18 C 2.872443 2.995301 3.415135 3.871106 2.759001 19 O 3.461027 3.286524 4.298360 4.715686 3.264768 20 C 3.330151 3.754575 2.845882 2.976150 3.697246 21 O 4.182117 4.556656 3.390551 3.201033 4.739501 22 H 3.889530 4.740898 3.390051 4.012684 3.617216 23 H 3.423033 4.054046 3.924190 4.787665 2.456175 6 7 8 9 10 6 H 0.000000 7 C 2.219278 0.000000 8 C 3.528125 1.560527 0.000000 9 C 3.784286 2.562345 1.518318 0.000000 10 H 4.839467 3.534786 2.217455 1.074029 0.000000 11 H 2.499678 1.083277 2.196307 3.335085 4.213988 12 H 2.593432 1.084785 2.167597 3.234398 4.176918 13 H 4.178979 2.205042 1.082754 2.144792 2.494506 14 H 4.210920 2.165481 1.085362 2.110988 2.579321 15 O 3.877135 4.523907 4.535663 3.566675 3.988311 16 C 2.594544 2.770143 3.117223 2.962733 3.687463 17 C 3.644796 3.137738 2.758901 2.228962 2.623051 18 C 2.851268 3.855081 4.297096 3.769959 4.457137 19 O 2.955646 4.519049 5.240415 4.823888 5.582365 20 C 4.364492 4.295315 3.859282 2.789598 2.927778 21 O 5.479519 5.236250 4.526872 3.272814 3.019504 22 H 4.380949 3.385485 2.680231 2.440274 2.551556 23 H 2.567969 2.689104 3.337376 3.630001 4.393261 11 12 13 14 15 11 H 0.000000 12 H 1.743994 0.000000 13 H 2.352331 2.906960 0.000000 14 H 2.863919 2.254193 1.736422 0.000000 15 O 4.875389 5.425604 4.848463 5.469012 0.000000 16 C 2.765880 3.801320 3.239307 4.180628 2.294741 17 C 3.316767 4.186761 2.719708 3.792919 2.297629 18 C 4.007420 4.755046 4.596832 5.295055 1.394058 19 O 4.592714 5.293721 5.594638 6.201132 2.270088 20 C 4.652386 5.262708 3.990689 4.774571 1.395815 21 O 5.656712 6.159154 4.599464 5.312349 2.269630 22 H 3.416267 4.416264 2.244581 3.648217 3.286746 23 H 2.282060 3.674830 3.303468 4.372438 3.284782 16 17 18 19 20 16 C 0.000000 17 C 1.371577 0.000000 18 C 1.478999 2.311480 0.000000 19 O 2.437501 3.477668 1.191872 0.000000 20 C 2.309397 1.479918 2.296173 3.422048 0.000000 21 O 3.476208 2.438990 3.420800 4.479664 1.191461 22 H 2.173977 1.064216 3.312381 4.446044 2.228259 23 H 1.063433 2.176149 2.224173 2.830790 3.315189 21 22 23 21 O 0.000000 22 H 2.839590 0.000000 23 H 4.451760 2.624169 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796561 -0.649037 1.461046 2 1 0 -0.233514 -1.130169 2.236417 3 6 0 -0.855578 0.744070 1.417581 4 1 0 -0.339649 1.318076 2.161904 5 6 0 -1.202949 -1.364462 0.363747 6 1 0 -1.001796 -2.418707 0.323155 7 6 0 -2.351468 -0.857850 -0.493732 8 6 0 -2.387205 0.700344 -0.571179 9 6 0 -1.308903 1.352796 0.275497 10 1 0 -1.189500 2.414577 0.166394 11 1 0 -2.314558 -1.296093 -1.483717 12 1 0 -3.266604 -1.204193 -0.025404 13 1 0 -2.319644 1.053719 -1.592412 14 1 0 -3.344294 1.042598 -0.190582 15 8 0 2.003048 0.031257 0.350907 16 6 0 0.353822 -0.698605 -1.067963 17 6 0 0.324128 0.672593 -1.080530 18 6 0 1.483994 -1.130995 -0.217558 19 8 0 1.930134 -2.212168 0.011750 20 6 0 1.428581 1.164490 -0.227080 21 8 0 1.821731 2.266168 -0.000542 22 1 0 -0.100741 1.280816 -1.843489 23 1 0 -0.056161 -1.342736 -1.808165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359494 0.8940526 0.6722456 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6106822954 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.013027 0.000234 -0.018913 Ang= 2.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610066579 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0019 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 0.000330042 -0.000656153 0.000120734 2 1 0.000144217 0.000051723 0.000087430 3 6 -0.000012940 -0.000717092 -0.000076769 4 1 0.000152210 0.000089539 0.000119818 5 6 -0.000874620 -0.000885596 0.000922707 6 1 0.000334229 -0.000098529 0.000112495 7 6 -0.000738824 0.000722713 -0.001363944 8 6 0.001198112 0.001841455 0.001137428 9 6 -0.001492450 -0.002091735 -0.000378431 10 1 -0.000230298 -0.000047299 0.000111332 11 1 0.001288451 0.000257520 -0.000622864 12 1 -0.000282296 -0.000117196 0.000384864 13 1 0.000514309 -0.001739173 0.000418916 14 1 0.000100826 0.000279564 -0.000517849 15 8 -0.000273795 0.000598614 -0.000092831 16 6 0.002835334 0.002615466 0.000521123 17 6 -0.001437367 -0.000559309 0.000793824 18 6 0.000334162 0.000119252 -0.000314611 19 8 0.000312749 0.000239999 0.000133549 20 6 -0.000471905 -0.000341005 -0.000203032 21 8 0.000111730 0.000261936 -0.000046562 22 1 -0.000897508 0.001805263 -0.001111086 23 1 -0.000944366 -0.001629956 -0.000136240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002835334 RMS 0.000885103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004454357 RMS 0.001028194 Search for a saddle point. Step number 17 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28950 -0.00031 0.00676 0.01293 0.01950 Eigenvalues --- 0.02021 0.02131 0.02288 0.02532 0.02823 Eigenvalues --- 0.03174 0.03356 0.03504 0.03751 0.04598 Eigenvalues --- 0.05953 0.06037 0.06135 0.06843 0.07238 Eigenvalues --- 0.08054 0.08140 0.09153 0.10723 0.11261 Eigenvalues --- 0.12580 0.12765 0.14081 0.14371 0.14517 Eigenvalues --- 0.16723 0.17782 0.20513 0.20762 0.23278 Eigenvalues --- 0.23536 0.23834 0.24665 0.26969 0.28583 Eigenvalues --- 0.29003 0.29258 0.30456 0.33343 0.35980 Eigenvalues --- 0.36143 0.36678 0.36955 0.37552 0.38696 Eigenvalues --- 0.39637 0.39826 0.39832 0.39925 0.40069 Eigenvalues --- 0.44562 0.48773 0.51404 0.52270 0.53734 Eigenvalues --- 0.88804 1.01826 1.03718 Eigenvectors required to have negative eigenvalues: A25 A26 R2 R19 D28 1 -0.29601 -0.28714 -0.20836 0.20432 0.19659 D38 R3 D9 D48 D13 1 -0.18721 0.18177 0.17866 0.17762 0.17649 RFO step: Lambda0=1.484405373D-05 Lambda=-7.63953846D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07463896 RMS(Int)= 0.00497017 Iteration 2 RMS(Cart)= 0.01129638 RMS(Int)= 0.00165023 Iteration 3 RMS(Cart)= 0.00008597 RMS(Int)= 0.00164976 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00164976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02625 -0.00006 0.00000 -0.00081 -0.00081 2.02544 R2 2.63623 -0.00009 0.00000 0.00522 0.00577 2.64201 R3 2.59179 -0.00081 0.00000 -0.00429 -0.00398 2.58781 R4 2.02623 -0.00001 0.00000 0.00071 0.00071 2.02693 R5 2.59134 0.00077 0.00000 -0.00356 -0.00334 2.58800 R6 2.02962 0.00004 0.00000 -0.00005 -0.00005 2.02958 R7 2.87277 -0.00123 0.00000 -0.01072 -0.01090 2.86187 R8 2.94897 -0.00012 0.00000 -0.00658 -0.00618 2.94278 R9 2.04710 -0.00234 0.00000 -0.00923 -0.00967 2.03743 R10 2.04995 -0.00005 0.00000 -0.00100 -0.00100 2.04895 R11 2.86920 -0.00033 0.00000 0.00007 -0.00018 2.86903 R12 2.04611 0.00058 0.00000 0.00499 0.00667 2.05278 R13 2.05104 -0.00008 0.00000 -0.00239 -0.00239 2.04865 R14 2.02962 -0.00001 0.00000 -0.00015 -0.00015 2.02947 R15 4.31247 0.00007 0.00000 0.03174 0.02879 4.34125 R16 4.24164 0.00071 0.00000 0.00604 0.00904 4.25068 R17 2.63439 0.00007 0.00000 0.00046 0.00031 2.63469 R18 2.63771 -0.00062 0.00000 -0.00015 0.00001 2.63771 R19 2.59191 -0.00029 0.00000 0.00091 -0.00010 2.59181 R20 2.79490 0.00037 0.00000 0.00677 0.00662 2.80153 R21 2.00960 0.00228 0.00000 0.01286 0.01179 2.02139 R22 2.79664 0.00023 0.00000 -0.00228 -0.00210 2.79454 R23 2.01108 -0.00101 0.00000 0.00155 0.00126 2.01233 R24 2.25231 -0.00029 0.00000 -0.00119 -0.00119 2.25112 R25 2.25154 0.00025 0.00000 0.00094 0.00094 2.25247 A1 2.08615 0.00029 0.00000 0.00075 0.00110 2.08725 A2 2.09449 0.00027 0.00000 0.01517 0.01504 2.10953 A3 2.07539 -0.00057 0.00000 -0.02045 -0.02055 2.05483 A4 2.08589 -0.00026 0.00000 -0.00247 -0.00205 2.08384 A5 2.07514 0.00056 0.00000 0.01491 0.01477 2.08991 A6 2.09391 -0.00026 0.00000 -0.01270 -0.01268 2.08123 A7 2.07918 0.00019 0.00000 0.01031 0.01019 2.08937 A8 2.09590 -0.00061 0.00000 -0.02713 -0.02952 2.06638 A9 2.03453 0.00026 0.00000 -0.00131 -0.00010 2.03443 A10 1.95848 0.00206 0.00000 0.01798 0.01382 1.97230 A11 1.93362 -0.00200 0.00000 -0.00873 -0.00598 1.92764 A12 1.86234 -0.00063 0.00000 -0.01971 -0.01865 1.84369 A13 1.93839 0.00042 0.00000 -0.02007 -0.01914 1.91925 A14 1.89748 -0.00021 0.00000 0.00387 0.00543 1.90291 A15 1.86934 0.00027 0.00000 0.02765 0.02578 1.89512 A16 1.96615 -0.00184 0.00000 -0.02197 -0.02435 1.94180 A17 1.95116 -0.00001 0.00000 -0.05072 -0.04803 1.90313 A18 1.89405 0.00004 0.00000 0.01625 0.01584 1.90989 A19 1.91920 0.00110 0.00000 0.01303 0.00974 1.92894 A20 1.87047 0.00108 0.00000 0.03917 0.04046 1.91093 A21 1.85756 -0.00025 0.00000 0.01026 0.01002 1.86758 A22 2.10419 0.00016 0.00000 0.01965 0.01724 2.12143 A23 2.07911 0.00012 0.00000 -0.00623 -0.00606 2.07304 A24 2.03435 -0.00033 0.00000 0.00254 0.00369 2.03803 A25 1.74357 -0.00317 0.00000 -0.07372 -0.07014 1.67343 A26 1.77237 0.00148 0.00000 0.12320 0.12150 1.89387 A27 1.93348 -0.00023 0.00000 -0.00142 -0.00195 1.93153 A28 1.89029 -0.00042 0.00000 -0.00418 -0.00361 1.88668 A29 2.20287 0.00006 0.00000 0.00581 0.00546 2.20833 A30 2.11500 0.00011 0.00000 0.00885 0.00795 2.12296 A31 1.88688 0.00016 0.00000 0.00232 0.00105 1.88793 A32 2.19762 0.00130 0.00000 0.02859 0.02797 2.22560 A33 2.11931 -0.00121 0.00000 -0.02165 -0.02005 2.09926 A34 1.84964 0.00032 0.00000 0.00217 0.00171 1.85135 A35 2.13940 -0.00015 0.00000 -0.00012 0.00012 2.13952 A36 2.29409 -0.00017 0.00000 -0.00205 -0.00181 2.29228 A37 1.85052 0.00020 0.00000 0.00505 0.00499 1.85551 A38 2.13668 -0.00005 0.00000 -0.00290 -0.00288 2.13380 A39 2.29594 -0.00015 0.00000 -0.00222 -0.00220 2.29373 A40 1.83035 -0.00348 0.00000 -0.11848 -0.11696 1.71338 A41 1.84439 0.00109 0.00000 0.07254 0.07525 1.91963 D1 -0.00328 0.00020 0.00000 -0.01150 -0.01143 -0.01471 D2 2.88525 0.00035 0.00000 -0.01450 -0.01311 2.87215 D3 -2.89668 0.00020 0.00000 0.00666 0.00526 -2.89142 D4 -0.00815 0.00035 0.00000 0.00366 0.00358 -0.00457 D5 0.06456 0.00033 0.00000 0.01912 0.01976 0.08432 D6 2.78993 -0.00001 0.00000 -0.02990 -0.02905 2.76087 D7 2.95676 0.00033 0.00000 -0.00125 0.00073 2.95749 D8 -0.60106 -0.00001 0.00000 -0.05027 -0.04808 -0.64914 D9 0.58764 0.00035 0.00000 -0.03218 -0.03429 0.55335 D10 -2.94791 0.00013 0.00000 0.01419 0.01218 -2.93573 D11 -2.80820 0.00051 0.00000 -0.03365 -0.03440 -2.84260 D12 -0.06057 0.00029 0.00000 0.01271 0.01208 -0.04850 D13 0.59392 0.00030 0.00000 0.14065 0.14115 0.73506 D14 2.77151 0.00087 0.00000 0.12108 0.12171 2.89322 D15 -1.48261 -0.00021 0.00000 0.13817 0.13863 -1.34399 D16 -2.95362 -0.00004 0.00000 0.09574 0.09653 -2.85709 D17 -0.77602 0.00053 0.00000 0.07617 0.07710 -0.69893 D18 1.25304 -0.00056 0.00000 0.09326 0.09401 1.34705 D19 -0.04535 0.00008 0.00000 -0.15920 -0.15971 -0.20506 D20 2.12621 0.00012 0.00000 -0.19836 -0.19932 1.92689 D21 -2.11358 -0.00016 0.00000 -0.20518 -0.20539 -2.31896 D22 -2.22031 0.00085 0.00000 -0.14591 -0.14753 -2.36783 D23 -0.04875 0.00089 0.00000 -0.18507 -0.18714 -0.23588 D24 1.99465 0.00060 0.00000 -0.19189 -0.19321 1.80145 D25 2.01041 0.00041 0.00000 -0.17030 -0.17100 1.83941 D26 -2.10122 0.00045 0.00000 -0.20946 -0.21061 -2.31182 D27 -0.05782 0.00016 0.00000 -0.21629 -0.21667 -0.27449 D28 -0.64617 -0.00214 0.00000 -0.05219 -0.05163 -0.69781 D29 1.54276 -0.00063 0.00000 -0.05011 -0.05205 1.49072 D30 -2.67091 -0.00049 0.00000 -0.03991 -0.04085 -2.71176 D31 -0.52414 -0.00017 0.00000 0.12133 0.12142 -0.40272 D32 3.00171 -0.00005 0.00000 0.07815 0.07803 3.07975 D33 -2.71317 0.00036 0.00000 0.19423 0.19351 -2.51966 D34 0.81269 0.00047 0.00000 0.15105 0.15012 0.96281 D35 1.55784 -0.00051 0.00000 0.15397 0.15274 1.71058 D36 -1.19949 -0.00039 0.00000 0.11079 0.10935 -1.09014 D37 -1.58136 -0.00211 0.00000 -0.09728 -0.10015 -1.68151 D38 0.61620 -0.00369 0.00000 -0.15353 -0.15802 0.45818 D39 2.63655 -0.00200 0.00000 -0.09529 -0.09896 2.53759 D40 -0.26861 -0.00445 0.00000 0.05576 0.05703 -0.21158 D41 0.35105 -0.00372 0.00000 0.18338 0.18425 0.53531 D42 -0.15830 0.00014 0.00000 0.00964 0.00979 -0.14851 D43 2.99305 -0.00004 0.00000 0.00887 0.00822 3.00127 D44 0.15311 -0.00009 0.00000 -0.03999 -0.03949 0.11362 D45 -2.99784 -0.00047 0.00000 -0.04650 -0.04650 -3.04433 D46 -0.00898 0.00012 0.00000 -0.05162 -0.05046 -0.05944 D47 2.71545 0.00039 0.00000 -0.03519 -0.03332 2.68213 D48 -2.74323 0.00077 0.00000 -0.08032 -0.07819 -2.82142 D49 -0.01881 0.00104 0.00000 -0.06390 -0.06104 -0.07985 D50 0.10027 -0.00016 0.00000 0.02763 0.02683 0.12709 D51 -3.05230 0.00004 0.00000 0.02852 0.02861 -3.02369 D52 2.85897 -0.00078 0.00000 0.05398 0.05241 2.91139 D53 -0.29359 -0.00057 0.00000 0.05487 0.05420 -0.23939 D54 -1.31014 -0.00104 0.00000 -0.07920 -0.07587 -1.38601 D55 2.28663 -0.00021 0.00000 -0.10847 -0.10453 2.18210 D56 -0.08546 -0.00005 0.00000 0.05687 0.05599 -0.02947 D57 3.06668 0.00038 0.00000 0.06421 0.06389 3.13057 D58 -2.83233 -0.00100 0.00000 0.02730 0.02705 -2.80528 D59 0.31981 -0.00058 0.00000 0.03463 0.03495 0.35476 D60 1.27081 -0.00036 0.00000 -0.12650 -0.12016 1.15065 D61 -2.33901 0.00035 0.00000 -0.10068 -0.09473 -2.43374 Item Value Threshold Converged? Maximum Force 0.004454 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.251148 0.001800 NO RMS Displacement 0.074724 0.001200 NO Predicted change in Energy=-7.552923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.799455 -0.667100 -0.748700 2 1 0 2.052298 -1.132339 -1.680589 3 6 0 1.815388 0.727152 -0.646413 4 1 0 2.094126 1.314471 -1.499551 5 6 0 1.162461 -1.371232 0.238072 6 1 0 0.981413 -2.422101 0.110064 7 6 0 1.269643 -0.871164 1.663541 8 6 0 1.126752 0.675265 1.778351 9 6 0 1.200716 1.337663 0.414254 10 1 0 1.053139 2.400999 0.384217 11 1 0 0.537234 -1.355972 2.288816 12 1 0 2.258382 -1.160868 2.001293 13 1 0 0.183845 0.908932 2.264496 14 1 0 1.915337 1.064185 2.412501 15 8 0 -0.822500 0.001682 -2.269633 16 6 0 -0.897307 -0.663697 -0.070097 17 6 0 -0.964722 0.706103 -0.083702 18 6 0 -0.914054 -1.139591 -1.474043 19 8 0 -0.978777 -2.237386 -1.931991 20 6 0 -0.943255 1.154911 -1.492594 21 8 0 -0.992138 2.244205 -1.974060 22 1 0 -1.349407 1.344057 0.677220 23 1 0 -1.161707 -1.306119 0.743285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071818 0.000000 3 C 1.398090 2.140877 0.000000 4 H 2.139446 2.453854 1.072606 0.000000 5 C 1.369410 2.128413 2.368933 3.331717 0.000000 6 H 2.118182 2.452900 3.344483 4.217933 1.074006 7 C 2.478154 3.444410 2.861527 3.932165 1.514436 8 C 2.939465 4.011026 2.521188 3.476930 2.561617 9 C 2.393747 3.348801 1.369511 2.112196 2.714888 10 H 3.354656 4.212626 2.108313 2.410971 3.776643 11 H 3.360691 4.254598 3.819509 4.889469 2.143989 12 H 2.831410 3.687755 3.281952 4.290710 2.086682 13 H 3.764760 4.818879 3.341910 4.240482 3.203628 14 H 3.606102 4.647242 3.079048 3.924126 3.350555 15 O 3.104054 3.146020 3.181133 3.289855 3.480453 16 C 2.780834 3.393152 3.102470 3.860721 2.199595 17 C 3.157306 3.877155 2.836565 3.425098 2.990614 18 C 2.848245 2.973543 3.408747 3.882295 2.701279 19 O 3.403608 3.236009 4.271833 4.716506 3.169275 20 C 3.375730 3.773618 2.917038 3.041577 3.716267 21 O 4.215471 4.555850 3.456342 3.258004 4.754704 22 H 3.999166 4.823215 3.485471 4.073958 3.724934 23 H 3.376809 4.029292 3.863747 4.743232 2.379335 6 7 8 9 10 6 H 0.000000 7 C 2.213994 0.000000 8 C 3.521076 1.557255 0.000000 9 C 3.778419 2.538580 1.518224 0.000000 10 H 4.831417 3.520028 2.219727 1.073948 0.000000 11 H 2.465945 1.078161 2.175782 3.348113 4.243641 12 H 2.607318 1.084256 2.168334 3.143248 4.093219 13 H 4.046415 2.169988 1.086283 2.154352 2.552917 14 H 4.281077 2.173348 1.084100 2.139735 2.577672 15 O 3.846009 4.539689 4.543068 3.616835 4.039512 16 C 2.579541 2.782843 3.050638 2.939684 3.661011 17 C 3.689261 3.245461 2.800438 2.309968 2.676449 18 C 2.783347 3.832103 4.246958 3.764931 4.456316 19 O 2.836628 4.455312 5.165600 4.799587 5.568493 20 C 4.366677 4.354662 3.900521 2.875079 3.010106 21 O 5.478402 5.296538 4.586050 3.366671 3.125573 22 H 4.465237 3.569238 2.791261 2.563654 2.641061 23 H 2.497869 2.635814 3.199107 3.560742 4.333266 11 12 13 14 15 11 H 0.000000 12 H 1.755872 0.000000 13 H 2.292437 2.942286 0.000000 14 H 2.787764 2.288588 1.744727 0.000000 15 O 4.946874 5.392974 4.732247 5.526938 0.000000 16 C 2.846335 3.807389 3.015357 4.130356 2.299192 17 C 3.483801 4.268628 2.621904 3.828054 2.301028 18 C 4.038832 4.705610 4.402102 5.288413 1.394220 19 O 4.570601 5.206613 5.372291 6.176640 2.269768 20 C 4.774457 5.274519 3.930214 4.840408 1.395818 21 O 5.785531 6.161480 4.596874 5.393309 2.268271 22 H 3.666990 4.587370 2.249365 3.707841 3.280784 23 H 2.297292 3.647011 3.005169 4.227626 3.301981 16 17 18 19 20 16 C 0.000000 17 C 1.371526 0.000000 18 C 1.482504 2.311321 0.000000 19 O 2.439218 3.475701 1.191243 0.000000 20 C 2.309316 1.478805 2.294763 3.420820 0.000000 21 O 3.477063 2.437204 3.421431 4.481808 1.191957 22 H 2.189510 1.064880 3.314510 4.446581 2.215587 23 H 1.069674 2.184433 2.237321 2.838631 3.332198 21 22 23 21 O 0.000000 22 H 2.822622 0.000000 23 H 4.474094 2.657636 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829699 -0.644316 1.457577 2 1 0 -0.274309 -1.142495 2.227092 3 6 0 -0.864306 0.752978 1.425571 4 1 0 -0.344832 1.309910 2.180857 5 6 0 -1.236619 -1.317695 0.336747 6 1 0 -1.065893 -2.375246 0.259749 7 6 0 -2.400619 -0.760122 -0.455548 8 6 0 -2.340590 0.787482 -0.617903 9 6 0 -1.290699 1.396321 0.294262 10 1 0 -1.133428 2.455458 0.211436 11 1 0 -2.456309 -1.230023 -1.424321 12 1 0 -3.289503 -1.022319 0.107257 13 1 0 -2.128219 1.026959 -1.655959 14 1 0 -3.310834 1.212238 -0.386642 15 8 0 2.013680 -0.073148 0.351179 16 6 0 0.309258 -0.651897 -1.079303 17 6 0 0.416170 0.715209 -1.105250 18 6 0 1.401317 -1.183197 -0.229040 19 8 0 1.756760 -2.299063 -0.010957 20 6 0 1.525208 1.108135 -0.209421 21 8 0 1.976258 2.176718 0.065254 22 1 0 0.083360 1.377330 -1.869975 23 1 0 -0.190125 -1.265256 -1.799450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2334042 0.8883982 0.6709796 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4587902564 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 -0.006570 0.003269 0.024207 Ang= -2.90 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607558098 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0019 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 -0.006084131 -0.000136694 0.000234275 2 1 -0.000160843 -0.000268100 -0.000028410 3 6 -0.000808734 0.006469900 0.001383039 4 1 0.000422255 -0.000289094 0.000009638 5 6 0.008708944 -0.001752632 -0.000489867 6 1 -0.000197081 0.000167497 -0.000911293 7 6 0.001011422 0.001441819 0.000145839 8 6 -0.008549091 -0.004398618 -0.001078757 9 6 0.002043199 0.003739268 -0.000962135 10 1 0.000228466 0.000090899 0.000505796 11 1 0.000752087 -0.002621744 0.003059235 12 1 -0.000965233 -0.000833857 0.003070207 13 1 0.004457213 0.003202670 -0.000390853 14 1 0.001163871 0.000611863 -0.002386964 15 8 0.000307475 -0.000936279 0.001456786 16 6 -0.006714142 0.002119542 0.002603736 17 6 0.003533389 -0.008708333 -0.001502529 18 6 -0.000849672 0.000821038 -0.000333803 19 8 0.000276976 -0.000851242 -0.000138418 20 6 0.002073359 0.000708005 -0.001479497 21 8 -0.001205348 -0.000770568 0.000628085 22 1 0.004602853 0.000400855 0.001720127 23 1 -0.004047235 0.001793806 -0.005114236 ------------------------------------------------------------------- Cartesian Forces: Max 0.008708944 RMS 0.002887872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010523450 RMS 0.002575515 Search for a saddle point. Step number 18 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28865 0.00105 0.00684 0.01432 0.02002 Eigenvalues --- 0.02048 0.02138 0.02265 0.02611 0.02911 Eigenvalues --- 0.03251 0.03316 0.03503 0.03721 0.04620 Eigenvalues --- 0.05942 0.06015 0.06089 0.06820 0.07249 Eigenvalues --- 0.08042 0.08140 0.09143 0.10649 0.11248 Eigenvalues --- 0.12620 0.12739 0.14072 0.14381 0.14507 Eigenvalues --- 0.16708 0.17291 0.20475 0.20680 0.23245 Eigenvalues --- 0.23495 0.23638 0.24602 0.27022 0.28576 Eigenvalues --- 0.29002 0.29261 0.30275 0.33110 0.35971 Eigenvalues --- 0.36117 0.36712 0.36946 0.37522 0.38697 Eigenvalues --- 0.39621 0.39826 0.39831 0.39923 0.40074 Eigenvalues --- 0.44486 0.48639 0.51382 0.52403 0.53718 Eigenvalues --- 0.87403 1.01823 1.03675 Eigenvectors required to have negative eigenvalues: A26 A25 R2 R19 D9 1 -0.31064 -0.28986 -0.20670 0.20454 0.18572 D28 R3 D38 D48 D13 1 0.18260 0.18062 -0.17752 0.17617 0.17157 RFO step: Lambda0=1.669428357D-04 Lambda=-4.06797424D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03995083 RMS(Int)= 0.00106905 Iteration 2 RMS(Cart)= 0.00197363 RMS(Int)= 0.00037450 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00037450 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02544 0.00010 0.00000 0.00050 0.00050 2.02594 R2 2.64201 0.00373 0.00000 -0.00235 -0.00235 2.63966 R3 2.58781 0.00019 0.00000 0.00226 0.00225 2.59006 R4 2.02693 -0.00006 0.00000 -0.00057 -0.00057 2.02636 R5 2.58800 -0.00384 0.00000 0.00254 0.00255 2.59055 R6 2.02958 -0.00002 0.00000 -0.00018 -0.00018 2.02940 R7 2.86187 0.00192 0.00000 0.00549 0.00545 2.86731 R8 2.94278 0.00135 0.00000 0.00440 0.00479 2.94757 R9 2.03743 0.00534 0.00000 0.00911 0.00900 2.04643 R10 2.04895 0.00030 0.00000 0.00111 0.00111 2.05005 R11 2.86903 0.00037 0.00000 0.00251 0.00255 2.87158 R12 2.05278 -0.00694 0.00000 -0.00752 -0.00707 2.04571 R13 2.04865 -0.00033 0.00000 0.00164 0.00164 2.05029 R14 2.02947 0.00004 0.00000 0.00027 0.00027 2.02974 R15 4.34125 0.00531 0.00000 0.06291 0.06231 4.40356 R16 4.25068 -0.00298 0.00000 0.04571 0.04634 4.29702 R17 2.63469 -0.00147 0.00000 0.00010 0.00006 2.63476 R18 2.63771 -0.00063 0.00000 -0.00352 -0.00350 2.63422 R19 2.59181 -0.00433 0.00000 -0.00450 -0.00486 2.58695 R20 2.80153 -0.00002 0.00000 -0.00277 -0.00281 2.79872 R21 2.02139 -0.00444 0.00000 -0.00842 -0.00864 2.01275 R22 2.79454 0.00037 0.00000 0.00514 0.00518 2.79972 R23 2.01233 0.00329 0.00000 0.00295 0.00271 2.01504 R24 2.25112 0.00082 0.00000 0.00116 0.00116 2.25229 R25 2.25247 -0.00091 0.00000 -0.00096 -0.00096 2.25151 A1 2.08725 -0.00090 0.00000 -0.00090 -0.00087 2.08637 A2 2.10953 -0.00113 0.00000 -0.00886 -0.00899 2.10054 A3 2.05483 0.00227 0.00000 0.01504 0.01501 2.06984 A4 2.08384 0.00079 0.00000 0.00242 0.00247 2.08630 A5 2.08991 -0.00167 0.00000 -0.01053 -0.01042 2.07949 A6 2.08123 0.00092 0.00000 0.00829 0.00824 2.08947 A7 2.08937 -0.00038 0.00000 -0.00731 -0.00753 2.08183 A8 2.06638 0.00125 0.00000 0.01645 0.01588 2.08226 A9 2.03443 0.00018 0.00000 0.00402 0.00428 2.03871 A10 1.97230 -0.00417 0.00000 -0.01124 -0.01176 1.96054 A11 1.92764 0.00322 0.00000 0.00740 0.00776 1.93540 A12 1.84369 0.00186 0.00000 0.01362 0.01383 1.85752 A13 1.91925 0.00034 0.00000 0.01113 0.01127 1.93052 A14 1.90291 -0.00009 0.00000 -0.00346 -0.00325 1.89966 A15 1.89512 -0.00109 0.00000 -0.01833 -0.01863 1.87649 A16 1.94180 0.00465 0.00000 0.01849 0.01814 1.95994 A17 1.90313 0.00145 0.00000 0.02734 0.02776 1.93089 A18 1.90989 -0.00021 0.00000 -0.00781 -0.00794 1.90196 A19 1.92894 -0.00336 0.00000 -0.00124 -0.00234 1.92660 A20 1.91093 -0.00316 0.00000 -0.02928 -0.02898 1.88195 A21 1.86758 0.00049 0.00000 -0.00849 -0.00871 1.85887 A22 2.12143 -0.00048 0.00000 -0.00908 -0.00953 2.11190 A23 2.07304 0.00040 0.00000 0.00428 0.00400 2.07704 A24 2.03803 0.00011 0.00000 -0.00626 -0.00618 2.03185 A25 1.67343 0.00465 0.00000 0.02108 0.02140 1.69483 A26 1.89387 -0.00658 0.00000 -0.08631 -0.08544 1.80843 A27 1.93153 -0.00024 0.00000 0.00151 0.00138 1.93291 A28 1.88668 0.00046 0.00000 0.00187 0.00194 1.88862 A29 2.20833 0.00317 0.00000 0.00543 0.00527 2.21360 A30 2.12296 -0.00291 0.00000 -0.01368 -0.01380 2.10915 A31 1.88793 0.00036 0.00000 0.00034 0.00010 1.88803 A32 2.22560 -0.00083 0.00000 -0.00858 -0.00895 2.21665 A33 2.09926 0.00002 0.00000 -0.00108 -0.00083 2.09843 A34 1.85135 -0.00009 0.00000 0.00011 0.00000 1.85135 A35 2.13952 0.00025 0.00000 -0.00035 -0.00030 2.13922 A36 2.29228 -0.00016 0.00000 0.00021 0.00026 2.29254 A37 1.85551 -0.00045 0.00000 -0.00264 -0.00265 1.85286 A38 2.13380 0.00061 0.00000 0.00446 0.00446 2.13825 A39 2.29373 -0.00016 0.00000 -0.00171 -0.00172 2.29202 A40 1.71338 0.00582 0.00000 0.04406 0.04480 1.75819 A41 1.91963 -0.00555 0.00000 -0.04804 -0.04778 1.87185 D1 -0.01471 -0.00067 0.00000 -0.00302 -0.00294 -0.01765 D2 2.87215 -0.00034 0.00000 -0.00101 -0.00051 2.87163 D3 -2.89142 -0.00152 0.00000 -0.02340 -0.02381 -2.91524 D4 -0.00457 -0.00119 0.00000 -0.02139 -0.02138 -0.02595 D5 0.08432 -0.00178 0.00000 -0.02124 -0.02095 0.06337 D6 2.76087 0.00075 0.00000 0.01078 0.01104 2.77192 D7 2.95749 -0.00088 0.00000 0.00074 0.00142 2.95891 D8 -0.64914 0.00166 0.00000 0.03277 0.03342 -0.61573 D9 0.55335 -0.00123 0.00000 0.02249 0.02192 0.57527 D10 -2.93573 -0.00110 0.00000 -0.01533 -0.01596 -2.95168 D11 -2.84260 -0.00093 0.00000 0.02365 0.02351 -2.81910 D12 -0.04850 -0.00079 0.00000 -0.01417 -0.01437 -0.06287 D13 0.73506 -0.00330 0.00000 -0.06089 -0.06068 0.67439 D14 2.89322 -0.00346 0.00000 -0.04892 -0.04869 2.84453 D15 -1.34399 -0.00207 0.00000 -0.05915 -0.05893 -1.40291 D16 -2.85709 -0.00101 0.00000 -0.03301 -0.03269 -2.88977 D17 -0.69893 -0.00116 0.00000 -0.02104 -0.02070 -0.71963 D18 1.34705 0.00023 0.00000 -0.03127 -0.03094 1.31611 D19 -0.20506 0.00095 0.00000 0.05833 0.05815 -0.14691 D20 1.92689 0.00074 0.00000 0.08733 0.08739 2.01428 D21 -2.31896 0.00204 0.00000 0.08827 0.08815 -2.23082 D22 -2.36783 -0.00050 0.00000 0.04839 0.04808 -2.31975 D23 -0.23588 -0.00071 0.00000 0.07738 0.07732 -0.15856 D24 1.80145 0.00059 0.00000 0.07832 0.07808 1.87952 D25 1.83941 0.00068 0.00000 0.06621 0.06611 1.90552 D26 -2.31182 0.00047 0.00000 0.09520 0.09534 -2.21648 D27 -0.27449 0.00177 0.00000 0.09614 0.09610 -0.17839 D28 -0.69781 0.00317 0.00000 -0.00381 -0.00339 -0.70120 D29 1.49072 0.00036 0.00000 -0.00499 -0.00479 1.48592 D30 -2.71176 -0.00021 0.00000 -0.01373 -0.01347 -2.72523 D31 -0.40272 0.00049 0.00000 -0.04464 -0.04458 -0.44730 D32 3.07975 0.00030 0.00000 -0.00955 -0.00959 3.07015 D33 -2.51966 -0.00219 0.00000 -0.09091 -0.09122 -2.61088 D34 0.96281 -0.00239 0.00000 -0.05582 -0.05624 0.90657 D35 1.71058 0.00113 0.00000 -0.06199 -0.06231 1.64826 D36 -1.09014 0.00094 0.00000 -0.02691 -0.02732 -1.11747 D37 -1.68151 0.00314 0.00000 0.01298 0.01192 -1.66959 D38 0.45818 0.00773 0.00000 0.05346 0.05246 0.51065 D39 2.53759 0.00233 0.00000 0.01239 0.01148 2.54906 D40 -0.21158 0.01052 0.00000 0.03011 0.03063 -0.18094 D41 0.53531 0.01044 0.00000 -0.03052 -0.02994 0.50537 D42 -0.14851 0.00023 0.00000 0.00413 0.00415 -0.14436 D43 3.00127 0.00095 0.00000 0.00772 0.00762 3.00889 D44 0.11362 0.00010 0.00000 0.01195 0.01203 0.12565 D45 -3.04433 0.00090 0.00000 0.01808 0.01813 -3.02621 D46 -0.05944 0.00050 0.00000 0.02742 0.02763 -0.03181 D47 2.68213 -0.00066 0.00000 0.00238 0.00264 2.68477 D48 -2.82142 -0.00073 0.00000 0.04843 0.04889 -2.77253 D49 -0.07985 -0.00189 0.00000 0.02339 0.02390 -0.05595 D50 0.12709 -0.00039 0.00000 -0.02025 -0.02040 0.10669 D51 -3.02369 -0.00120 0.00000 -0.02427 -0.02430 -3.04799 D52 2.91139 0.00230 0.00000 -0.03526 -0.03545 2.87594 D53 -0.23939 0.00149 0.00000 -0.03928 -0.03935 -0.27874 D54 -1.38601 0.00245 0.00000 -0.00101 -0.00050 -1.38651 D55 2.18210 0.00017 0.00000 0.01881 0.01941 2.20151 D56 -0.02947 -0.00037 0.00000 -0.02486 -0.02504 -0.05451 D57 3.13057 -0.00128 0.00000 -0.03186 -0.03196 3.09861 D58 -2.80528 0.00093 0.00000 0.00010 0.00018 -2.80510 D59 0.35476 0.00002 0.00000 -0.00689 -0.00675 0.34802 D60 1.15065 0.00110 0.00000 0.02762 0.02886 1.17951 D61 -2.43374 -0.00015 0.00000 -0.00011 0.00105 -2.43269 Item Value Threshold Converged? Maximum Force 0.010523 0.000450 NO RMS Force 0.002576 0.000300 NO Maximum Displacement 0.134882 0.001800 NO RMS Displacement 0.040142 0.001200 NO Predicted change in Energy=-2.200804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779235 -0.629601 -0.754090 2 1 0 2.033263 -1.088192 -1.689249 3 6 0 1.786799 0.762990 -0.645411 4 1 0 2.062406 1.357943 -1.493885 5 6 0 1.174554 -1.361426 0.234514 6 1 0 1.011239 -2.412250 0.084915 7 6 0 1.255831 -0.879155 1.670849 8 6 0 1.132574 0.671693 1.783164 9 6 0 1.165645 1.352522 0.425048 10 1 0 1.017197 2.416293 0.420040 11 1 0 0.508477 -1.366412 2.284666 12 1 0 2.229826 -1.180951 2.041167 13 1 0 0.233230 0.944973 2.320190 14 1 0 1.966218 1.050607 2.365072 15 8 0 -0.811295 -0.033232 -2.275002 16 6 0 -0.909647 -0.681648 -0.072565 17 6 0 -0.914696 0.687135 -0.093683 18 6 0 -0.934778 -1.166208 -1.471846 19 8 0 -1.023318 -2.265857 -1.922911 20 6 0 -0.898479 1.127581 -1.508152 21 8 0 -0.934996 2.214839 -1.994038 22 1 0 -1.278031 1.339414 0.667597 23 1 0 -1.224931 -1.309002 0.728348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072081 0.000000 3 C 1.396847 2.139444 0.000000 4 H 2.139583 2.454097 1.072304 0.000000 5 C 1.370599 2.124359 2.379550 3.342247 0.000000 6 H 2.114611 2.438302 3.349182 4.220417 1.073910 7 C 2.493303 3.455193 2.888534 3.958625 1.517317 8 C 2.923901 3.995759 2.516808 3.474850 2.556101 9 C 2.386560 3.343665 1.370861 2.118139 2.720643 10 H 3.352127 4.214606 2.112080 2.423980 3.785544 11 H 3.375166 4.265486 3.841069 4.910626 2.155645 12 H 2.884524 3.736743 3.345577 4.355526 2.100040 13 H 3.784259 4.842466 3.352833 4.250129 3.248941 14 H 3.547849 4.584372 3.029508 3.872371 3.314199 15 O 3.062626 3.089913 3.168538 3.286893 3.464876 16 C 2.774396 3.382258 3.112227 3.874685 2.213660 17 C 3.070373 3.793162 2.758303 3.357631 2.944364 18 C 2.858144 2.977015 3.436828 3.918538 2.720121 19 O 3.449316 3.283928 4.324660 4.778879 3.209847 20 C 3.290357 3.679342 2.843935 2.969866 3.678248 21 O 4.122543 4.451233 3.366724 3.157347 4.712357 22 H 3.904496 4.734202 3.383702 3.978802 3.673863 23 H 3.418219 4.063171 3.905238 4.780952 2.450337 6 7 8 9 10 6 H 0.000000 7 C 2.219323 0.000000 8 C 3.522709 1.559787 0.000000 9 C 3.783258 2.557447 1.519574 0.000000 10 H 4.840162 3.532909 2.216991 1.074091 0.000000 11 H 2.487057 1.082925 2.189719 3.358966 4.247879 12 H 2.613040 1.084842 2.168597 3.187916 4.127794 13 H 4.107639 2.189703 1.082543 2.151060 2.527836 14 H 4.254701 2.170386 1.084967 2.120321 2.559079 15 O 3.814520 4.534131 4.554587 3.621999 4.075145 16 C 2.590287 2.787077 3.073423 2.948272 3.681389 17 C 3.653397 3.205936 2.777429 2.244915 2.643125 18 C 2.786236 3.841576 4.271642 3.788666 4.497083 19 O 2.862205 4.475777 5.197313 4.837059 5.619222 20 C 4.326117 4.332908 3.894326 2.836982 3.008075 21 O 5.433215 5.272942 4.574211 3.317870 3.111176 22 H 4.433425 3.514117 2.738861 2.455719 2.547356 23 H 2.575193 2.688356 3.254784 3.590342 4.358901 11 12 13 14 15 11 H 0.000000 12 H 1.748350 0.000000 13 H 2.327987 2.929813 0.000000 14 H 2.823730 2.270298 1.736784 0.000000 15 O 4.930491 5.403239 4.812869 5.515394 0.000000 16 C 2.834875 3.817520 3.110842 4.148901 2.298010 17 C 3.449496 4.235015 2.685330 3.804898 2.299515 18 C 4.029200 4.728235 4.494538 5.296413 1.394253 19 O 4.567177 5.241554 5.467381 6.190562 2.270141 20 C 4.752367 5.264340 3.996288 4.818119 1.393968 21 O 5.763356 6.150640 4.646490 5.364169 2.268935 22 H 3.623260 4.532548 2.273885 3.672871 3.280380 23 H 2.330263 3.698005 3.120993 4.293024 3.289194 16 17 18 19 20 16 C 0.000000 17 C 1.368955 0.000000 18 C 1.481020 2.309679 0.000000 19 O 2.438529 3.475347 1.191858 0.000000 20 C 2.309621 1.481546 2.294364 3.420970 0.000000 21 O 3.475966 2.438368 3.421135 4.482131 1.191448 22 H 2.183630 1.066316 3.312580 4.446751 2.218743 23 H 1.065100 2.180950 2.223833 2.825844 3.323468 21 22 23 21 O 0.000000 22 H 2.822825 0.000000 23 H 4.462387 2.649645 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772105 -0.583139 1.472516 2 1 0 -0.187159 -1.025355 2.254592 3 6 0 -0.863935 0.807849 1.383640 4 1 0 -0.361691 1.418152 2.108290 5 6 0 -1.183851 -1.337268 0.404669 6 1 0 -0.964694 -2.388451 0.388385 7 6 0 -2.370407 -0.872743 -0.419076 8 6 0 -2.385247 0.674378 -0.616890 9 6 0 -1.331525 1.373466 0.225755 10 1 0 -1.237708 2.434764 0.089684 11 1 0 -2.398583 -1.379646 -1.375623 12 1 0 -3.258792 -1.164150 0.131138 13 1 0 -2.260380 0.926493 -1.662234 14 1 0 -3.355804 1.058562 -0.320957 15 8 0 2.014977 -0.007299 0.341030 16 6 0 0.333123 -0.686118 -1.070148 17 6 0 0.351724 0.682579 -1.089155 18 6 0 1.456027 -1.152543 -0.224598 19 8 0 1.868018 -2.247404 0.003586 20 6 0 1.460548 1.141813 -0.220484 21 8 0 1.866363 2.234673 0.025525 22 1 0 -0.028971 1.319026 -1.855337 23 1 0 -0.107196 -1.328809 -1.796443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2382156 0.8939338 0.6714923 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6410522749 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.014612 -0.004114 -0.018783 Ang= 2.77 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609783221 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0019 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 0.000234703 0.000493853 0.000294213 2 1 -0.000062962 0.000018771 0.000025511 3 6 0.000874889 -0.000562135 -0.000065244 4 1 -0.000005192 -0.000055240 -0.000008855 5 6 0.002037542 -0.001157703 0.000010215 6 1 0.000160007 -0.000050819 -0.000052884 7 6 -0.000876357 0.001424111 -0.000277664 8 6 -0.001706021 -0.000625072 0.000248506 9 6 -0.000647698 -0.000770315 -0.000140090 10 1 -0.000485663 -0.000074603 -0.000012670 11 1 0.001389834 -0.000157058 -0.000372524 12 1 -0.000522927 -0.000404211 0.000884976 13 1 0.000651579 0.000736370 -0.000016067 14 1 0.000563621 0.000011113 -0.001124063 15 8 0.000396154 0.000041980 -0.000076542 16 6 -0.000064727 -0.000628489 -0.000819147 17 6 -0.001233256 0.002294438 0.002056339 18 6 -0.000177843 0.000092562 0.000222982 19 8 0.000106794 0.000140583 0.000000997 20 6 0.000043516 -0.000231986 0.000516274 21 8 -0.000382013 -0.000037992 -0.000223307 22 1 0.001183177 -0.000447704 -0.000323815 23 1 -0.001477158 -0.000050454 -0.000747140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002294438 RMS 0.000739303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003254838 RMS 0.000688028 Search for a saddle point. Step number 19 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28802 -0.00351 0.00720 0.01401 0.02007 Eigenvalues --- 0.02043 0.02137 0.02252 0.02596 0.02880 Eigenvalues --- 0.03253 0.03329 0.03507 0.03577 0.04649 Eigenvalues --- 0.05933 0.06014 0.06086 0.06845 0.07249 Eigenvalues --- 0.08078 0.08139 0.09244 0.10613 0.11354 Eigenvalues --- 0.12657 0.12795 0.14081 0.14355 0.14514 Eigenvalues --- 0.16833 0.17478 0.20498 0.20716 0.23286 Eigenvalues --- 0.23542 0.23846 0.24643 0.27033 0.28590 Eigenvalues --- 0.29019 0.29265 0.30523 0.33210 0.35962 Eigenvalues --- 0.36154 0.36727 0.36950 0.37534 0.38688 Eigenvalues --- 0.39627 0.39828 0.39832 0.39923 0.40075 Eigenvalues --- 0.45181 0.48699 0.51392 0.52899 0.53873 Eigenvalues --- 0.88184 1.01829 1.03693 Eigenvectors required to have negative eigenvalues: A26 A25 R2 R19 D28 1 0.29858 0.28933 0.20675 -0.20456 -0.18417 D9 D38 R3 D48 D13 1 -0.18408 0.18374 -0.18091 -0.17557 -0.17452 RFO step: Lambda0=1.441527883D-05 Lambda=-4.40318792D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10772768 RMS(Int)= 0.00478377 Iteration 2 RMS(Cart)= 0.00782019 RMS(Int)= 0.00101578 Iteration 3 RMS(Cart)= 0.00005861 RMS(Int)= 0.00101563 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00101563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02594 -0.00005 0.00000 -0.00010 -0.00010 2.02584 R2 2.63966 -0.00066 0.00000 -0.00868 -0.00798 2.63168 R3 2.59006 -0.00047 0.00000 0.00111 0.00154 2.59159 R4 2.02636 -0.00002 0.00000 -0.00015 -0.00015 2.02621 R5 2.59055 0.00067 0.00000 0.00566 0.00592 2.59647 R6 2.02940 0.00003 0.00000 -0.00005 -0.00005 2.02935 R7 2.86731 -0.00012 0.00000 -0.00201 -0.00219 2.86513 R8 2.94757 -0.00023 0.00000 -0.00714 -0.00849 2.93908 R9 2.04643 -0.00069 0.00000 -0.00832 -0.00851 2.03792 R10 2.05005 -0.00005 0.00000 0.00099 0.00099 2.05104 R11 2.87158 0.00002 0.00000 -0.00504 -0.00540 2.86618 R12 2.04571 0.00034 0.00000 -0.00124 -0.00151 2.04420 R13 2.05029 -0.00017 0.00000 -0.00118 -0.00118 2.04911 R14 2.02974 -0.00001 0.00000 -0.00020 -0.00020 2.02954 R15 4.40356 0.00166 0.00000 -0.01177 -0.01167 4.39189 R16 4.29702 -0.00085 0.00000 -0.03052 -0.03073 4.26629 R17 2.63476 -0.00012 0.00000 0.00153 0.00175 2.63650 R18 2.63422 0.00002 0.00000 -0.00167 -0.00150 2.63272 R19 2.58695 0.00129 0.00000 0.01509 0.01550 2.60245 R20 2.79872 -0.00035 0.00000 -0.00407 -0.00412 2.79460 R21 2.01275 0.00036 0.00000 -0.00117 -0.00075 2.01200 R22 2.79972 -0.00016 0.00000 -0.00299 -0.00308 2.79663 R23 2.01504 -0.00203 0.00000 -0.00802 -0.00766 2.00738 R24 2.25229 -0.00014 0.00000 -0.00060 -0.00060 2.25169 R25 2.25151 0.00007 0.00000 0.00153 0.00153 2.25304 A1 2.08637 0.00010 0.00000 -0.00090 -0.00054 2.08583 A2 2.10054 0.00003 0.00000 -0.00416 -0.00373 2.09681 A3 2.06984 -0.00017 0.00000 0.00262 0.00174 2.07158 A4 2.08630 -0.00025 0.00000 -0.00241 -0.00192 2.08439 A5 2.07949 0.00035 0.00000 -0.00061 -0.00167 2.07782 A6 2.08947 -0.00008 0.00000 0.00268 0.00317 2.09263 A7 2.08183 0.00008 0.00000 0.00132 0.00204 2.08387 A8 2.08226 -0.00030 0.00000 0.01200 0.01032 2.09258 A9 2.03871 0.00021 0.00000 -0.00170 -0.00123 2.03748 A10 1.96054 0.00094 0.00000 0.01572 0.01260 1.97315 A11 1.93540 0.00011 0.00000 -0.00640 -0.00519 1.93022 A12 1.85752 -0.00105 0.00000 -0.00020 -0.00007 1.85745 A13 1.93052 -0.00030 0.00000 0.01388 0.01379 1.94432 A14 1.89966 0.00043 0.00000 0.00021 0.00181 1.90147 A15 1.87649 -0.00020 0.00000 -0.02571 -0.02570 1.85079 A16 1.95994 -0.00086 0.00000 -0.00107 -0.00443 1.95551 A17 1.93089 0.00031 0.00000 -0.00215 -0.00220 1.92870 A18 1.90196 0.00016 0.00000 -0.00140 0.00021 1.90217 A19 1.92660 0.00110 0.00000 0.01232 0.01391 1.94051 A20 1.88195 -0.00011 0.00000 -0.01787 -0.01753 1.86442 A21 1.85887 -0.00061 0.00000 0.01015 0.01009 1.86895 A22 2.11190 -0.00005 0.00000 -0.01402 -0.01572 2.09618 A23 2.07704 -0.00004 0.00000 0.00189 0.00277 2.07981 A24 2.03185 -0.00003 0.00000 0.00569 0.00633 2.03818 A25 1.69483 0.00174 0.00000 0.04925 0.04658 1.74141 A26 1.80843 0.00325 0.00000 -0.03217 -0.03440 1.77403 A27 1.93291 0.00010 0.00000 -0.00045 -0.00044 1.93247 A28 1.88862 0.00016 0.00000 0.00062 0.00023 1.88885 A29 2.21360 -0.00028 0.00000 0.00466 0.00486 2.21847 A30 2.10915 0.00010 0.00000 -0.00786 -0.00746 2.10169 A31 1.88803 -0.00056 0.00000 -0.00482 -0.00516 1.88287 A32 2.21665 0.00085 0.00000 0.00958 0.00974 2.22639 A33 2.09843 -0.00021 0.00000 0.00305 0.00323 2.10166 A34 1.85135 -0.00001 0.00000 0.00202 0.00179 1.85314 A35 2.13922 -0.00006 0.00000 -0.00385 -0.00375 2.13548 A36 2.29254 0.00007 0.00000 0.00179 0.00190 2.29444 A37 1.85286 0.00029 0.00000 0.00349 0.00319 1.85605 A38 2.13825 -0.00038 0.00000 -0.00227 -0.00212 2.13613 A39 2.29202 0.00008 0.00000 -0.00125 -0.00110 2.29092 A40 1.75819 -0.00073 0.00000 0.06474 0.06210 1.82029 A41 1.87185 0.00056 0.00000 -0.05496 -0.05779 1.81406 D1 -0.01765 0.00003 0.00000 0.01890 0.01885 0.00120 D2 2.87163 0.00012 0.00000 0.01774 0.01749 2.88912 D3 -2.91524 0.00019 0.00000 0.03052 0.03060 -2.88464 D4 -0.02595 0.00028 0.00000 0.02936 0.02924 0.00328 D5 0.06337 0.00011 0.00000 -0.00344 -0.00360 0.05977 D6 2.77192 0.00014 0.00000 0.02578 0.02573 2.79764 D7 2.95891 -0.00004 0.00000 -0.01467 -0.01495 2.94396 D8 -0.61573 -0.00001 0.00000 0.01454 0.01437 -0.60136 D9 0.57527 0.00023 0.00000 0.02820 0.02826 0.60353 D10 -2.95168 -0.00013 0.00000 0.01043 0.01073 -2.94096 D11 -2.81910 0.00030 0.00000 0.02630 0.02614 -2.79295 D12 -0.06287 -0.00006 0.00000 0.00853 0.00861 -0.05426 D13 0.67439 -0.00009 0.00000 -0.11057 -0.11036 0.56403 D14 2.84453 0.00031 0.00000 -0.08553 -0.08664 2.75790 D15 -1.40291 -0.00048 0.00000 -0.11959 -0.11975 -1.52267 D16 -2.88977 -0.00009 0.00000 -0.08144 -0.08110 -2.97087 D17 -0.71963 0.00031 0.00000 -0.05640 -0.05737 -0.77700 D18 1.31611 -0.00048 0.00000 -0.09046 -0.09049 1.22562 D19 -0.14691 0.00044 0.00000 0.15173 0.15189 0.00499 D20 2.01428 0.00147 0.00000 0.16540 0.16515 2.17944 D21 -2.23082 0.00101 0.00000 0.17565 0.17627 -2.05455 D22 -2.31975 -0.00018 0.00000 0.13799 0.13846 -2.18129 D23 -0.15856 0.00086 0.00000 0.15166 0.15172 -0.00684 D24 1.87952 0.00039 0.00000 0.16191 0.16283 2.04236 D25 1.90552 -0.00002 0.00000 0.16105 0.16066 2.06618 D26 -2.21648 0.00102 0.00000 0.17472 0.17392 -2.04256 D27 -0.17839 0.00055 0.00000 0.18498 0.18503 0.00664 D28 -0.70120 -0.00269 0.00000 0.05732 0.05675 -0.64445 D29 1.48592 -0.00161 0.00000 0.08321 0.07962 1.56554 D30 -2.72523 -0.00138 0.00000 0.07586 0.07397 -2.65126 D31 -0.44730 -0.00038 0.00000 -0.12297 -0.12310 -0.57040 D32 3.07015 -0.00003 0.00000 -0.10499 -0.10537 2.96478 D33 -2.61088 -0.00098 0.00000 -0.12858 -0.12740 -2.73828 D34 0.90657 -0.00063 0.00000 -0.11059 -0.10967 0.79690 D35 1.64826 -0.00079 0.00000 -0.13716 -0.13679 1.51147 D36 -1.11747 -0.00043 0.00000 -0.11917 -0.11906 -1.23653 D37 -1.66959 -0.00048 0.00000 0.07266 0.07662 -1.59297 D38 0.51065 -0.00057 0.00000 0.07859 0.07938 0.59002 D39 2.54906 -0.00048 0.00000 0.06953 0.07161 2.62067 D40 -0.18094 -0.00198 0.00000 -0.16873 -0.16818 -0.34912 D41 0.50537 -0.00097 0.00000 -0.16668 -0.16719 0.33818 D42 -0.14436 -0.00005 0.00000 0.00895 0.00916 -0.13520 D43 3.00889 -0.00008 0.00000 0.01230 0.01259 3.02147 D44 0.12565 0.00018 0.00000 0.01936 0.01932 0.14498 D45 -3.02621 0.00007 0.00000 0.01653 0.01645 -3.00975 D46 -0.03181 0.00018 0.00000 0.04793 0.04785 0.01604 D47 2.68477 0.00028 0.00000 0.06762 0.06814 2.75291 D48 -2.77253 0.00017 0.00000 0.05684 0.05610 -2.71643 D49 -0.05595 0.00028 0.00000 0.07653 0.07640 0.02045 D50 0.10669 -0.00009 0.00000 -0.03633 -0.03641 0.07029 D51 -3.04799 -0.00006 0.00000 -0.04013 -0.04032 -3.08830 D52 2.87594 -0.00019 0.00000 -0.04134 -0.04080 2.83514 D53 -0.27874 -0.00016 0.00000 -0.04515 -0.04471 -0.32345 D54 -1.38651 0.00042 0.00000 0.10410 0.10576 -1.28075 D55 2.20151 0.00042 0.00000 0.11182 0.11289 2.31441 D56 -0.05451 -0.00021 0.00000 -0.04248 -0.04231 -0.09682 D57 3.09861 -0.00009 0.00000 -0.03929 -0.03908 3.05953 D58 -2.80510 -0.00062 0.00000 -0.06265 -0.06296 -2.86807 D59 0.34802 -0.00050 0.00000 -0.05946 -0.05973 0.28829 D60 1.17951 -0.00005 0.00000 0.09906 0.09678 1.27629 D61 -2.43269 0.00004 0.00000 0.11947 0.11785 -2.31484 Item Value Threshold Converged? Maximum Force 0.003255 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.312983 0.001800 NO RMS Displacement 0.108103 0.001200 NO Predicted change in Energy=-2.478704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.824943 -0.697864 -0.718352 2 1 0 2.113881 -1.195802 -1.622686 3 6 0 1.782592 0.693715 -0.684941 4 1 0 2.038653 1.249831 -1.565189 5 6 0 1.213667 -1.399580 0.288976 6 1 0 1.078039 -2.459849 0.185724 7 6 0 1.207479 -0.845289 1.700168 8 6 0 1.166719 0.708855 1.743874 9 6 0 1.135347 1.316739 0.354659 10 1 0 0.937984 2.370570 0.291944 11 1 0 0.402173 -1.276334 2.273472 12 1 0 2.125211 -1.187037 2.168133 13 1 0 0.329731 1.049406 2.338552 14 1 0 2.068039 1.072007 2.225057 15 8 0 -0.813494 0.099067 -2.262747 16 6 0 -0.905013 -0.711430 -0.113826 17 6 0 -0.943007 0.663026 -0.036400 18 6 0 -0.881764 -1.093698 -1.542213 19 8 0 -0.895618 -2.159950 -2.073898 20 6 0 -0.967604 1.195398 -1.417024 21 8 0 -1.075216 2.309246 -1.828414 22 1 0 -1.285671 1.256699 0.775101 23 1 0 -1.230750 -1.405671 0.624768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072029 0.000000 3 C 1.392625 2.135274 0.000000 4 H 2.134554 2.447466 1.072226 0.000000 5 C 1.371412 2.122819 2.377829 3.337350 0.000000 6 H 2.116556 2.437444 3.346554 4.213099 1.073884 7 C 2.500447 3.462048 2.896210 3.967736 1.516160 8 C 2.911130 3.982281 2.505728 3.464509 2.562115 9 C 2.384433 3.343693 1.373992 2.122794 2.718241 10 H 3.350028 4.215158 2.116485 2.432380 3.780217 11 H 3.363022 4.256346 3.812986 4.878002 2.147543 12 H 2.943000 3.790847 3.434334 4.459094 2.099362 13 H 3.825347 4.890354 3.373253 4.266120 3.313554 14 H 3.443139 4.466564 2.948335 3.794530 3.253784 15 O 3.159368 3.264336 3.095600 3.153663 3.587006 16 C 2.796122 3.409545 3.086070 3.823372 2.263759 17 C 3.158897 3.913580 2.801863 3.401740 3.001909 18 C 2.856867 2.998464 3.320927 3.744528 2.799580 19 O 3.372929 3.192218 4.152760 4.527178 3.257364 20 C 3.445417 3.905852 2.889845 3.010398 3.795034 21 O 4.322716 4.743209 3.476282 3.299671 4.845381 22 H 3.965683 4.829192 3.444258 4.065481 3.679514 23 H 3.412069 4.035052 3.899101 4.747273 2.467381 6 7 8 9 10 6 H 0.000000 7 C 2.217453 0.000000 8 C 3.532192 1.555292 0.000000 9 C 3.780799 2.547540 1.516716 0.000000 10 H 4.833617 3.521004 2.218495 1.073986 0.000000 11 H 2.493230 1.078423 2.192254 3.308083 4.184908 12 H 2.578094 1.085364 2.166359 3.246138 4.193586 13 H 4.184436 2.183539 1.081742 2.157850 2.510787 14 H 4.196783 2.166125 1.084341 2.104329 2.588478 15 O 4.015092 4.547618 4.510665 3.483033 3.841074 16 C 2.660676 2.787672 3.124153 2.914793 3.613864 17 C 3.726434 3.148853 2.760874 2.213555 2.561571 18 C 2.948383 3.865188 4.271282 3.671113 4.321663 19 O 3.015154 4.516074 5.201795 4.702136 5.430002 20 C 4.484895 4.314194 3.844910 2.752451 2.816534 21 O 5.606918 5.254777 4.510961 3.261513 2.924492 22 H 4.443784 3.389675 2.693115 2.457988 2.533533 23 H 2.575762 2.723137 3.386957 3.617028 4.367400 11 12 13 14 15 11 H 0.000000 12 H 1.728563 0.000000 13 H 2.327777 2.873059 0.000000 14 H 2.879611 2.260484 1.742156 0.000000 15 O 4.893553 5.470169 4.835500 5.421276 0.000000 16 C 2.779756 3.823061 3.261793 4.182112 2.298509 17 C 3.302444 4.206740 2.722050 3.787857 2.300313 18 C 4.030050 4.776744 4.595754 5.252042 1.395177 19 O 4.622193 5.297811 5.592063 6.140833 2.268385 20 C 4.648172 5.300457 3.976021 4.742901 1.393176 21 O 5.644868 6.199929 4.574351 5.276500 2.267606 22 H 3.392667 4.421142 2.257626 3.658395 3.285054 23 H 2.324089 3.700304 3.376324 4.425136 3.282694 16 17 18 19 20 16 C 0.000000 17 C 1.377159 0.000000 18 C 1.478838 2.314585 0.000000 19 O 2.437249 3.481787 1.191543 0.000000 20 C 2.310462 1.479914 2.294123 3.419799 0.000000 21 O 3.477538 2.436973 3.420434 4.479536 1.192259 22 H 2.192857 1.062262 3.325275 4.465695 2.215928 23 H 1.064705 2.190764 2.216963 2.822064 3.317185 21 22 23 21 O 0.000000 22 H 2.816104 0.000000 23 H 4.454538 2.667177 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890703 -0.754093 1.413716 2 1 0 -0.396775 -1.349041 2.156225 3 6 0 -0.791129 0.633858 1.469212 4 1 0 -0.220331 1.090102 2.253877 5 6 0 -1.351935 -1.335542 0.260480 6 1 0 -1.263145 -2.398240 0.133920 7 6 0 -2.413409 -0.636441 -0.566122 8 6 0 -2.311249 0.914205 -0.502924 9 6 0 -1.160622 1.373667 0.371937 10 1 0 -0.914166 2.418441 0.338001 11 1 0 -2.395546 -0.990803 -1.584505 12 1 0 -3.371341 -0.943396 -0.158495 13 1 0 -2.235338 1.329870 -1.498728 14 1 0 -3.218955 1.309836 -0.060951 15 8 0 2.005859 -0.076990 0.349260 16 6 0 0.321824 -0.656166 -1.103918 17 6 0 0.383017 0.719292 -1.073330 18 6 0 1.398528 -1.186320 -0.239854 19 8 0 1.747106 -2.301994 -0.008471 20 6 0 1.517327 1.104450 -0.204342 21 8 0 1.985631 2.170794 0.050773 22 1 0 0.001824 1.400655 -1.793634 23 1 0 -0.104890 -1.263366 -1.867344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2336361 0.8926990 0.6726796 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1322333450 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998957 -0.035359 0.003077 0.028738 Ang= -5.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609570001 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0019 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 -0.003240766 -0.003035241 0.000554380 2 1 0.000012877 -0.000252903 0.000017248 3 6 -0.001853637 0.006268179 0.001741622 4 1 0.000155715 0.000165257 0.000128383 5 6 -0.000674646 0.002882225 -0.000902610 6 1 -0.000603437 0.000209363 -0.000177740 7 6 0.003355747 -0.004126956 0.001254751 8 6 0.000143204 -0.000164299 -0.000433832 9 6 -0.000077734 0.002283025 -0.001897507 10 1 0.001883173 0.000438859 0.000425725 11 1 -0.002725949 -0.000257671 0.000862473 12 1 0.000642276 0.000703443 0.000133475 13 1 0.000727693 0.001435070 -0.000413722 14 1 0.000067987 -0.000145220 0.000598987 15 8 -0.000073687 -0.000332621 0.000679876 16 6 -0.002423920 0.004141106 0.001867000 17 6 0.004873659 -0.011356968 -0.004484180 18 6 0.000653012 0.000699191 -0.000731486 19 8 -0.000798095 -0.000554194 -0.000101902 20 6 0.001032033 0.001053681 -0.002282022 21 8 -0.000009876 -0.000373993 0.000927335 22 1 -0.001047910 0.000238424 0.001839551 23 1 -0.000017717 0.000082243 0.000394193 ------------------------------------------------------------------- Cartesian Forces: Max 0.011356968 RMS 0.002240930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010808135 RMS 0.002386173 Search for a saddle point. Step number 20 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28467 -0.00060 0.00361 0.01267 0.01947 Eigenvalues --- 0.02012 0.02092 0.02176 0.02417 0.02954 Eigenvalues --- 0.03223 0.03360 0.03481 0.03494 0.04628 Eigenvalues --- 0.05753 0.06008 0.06126 0.06844 0.07263 Eigenvalues --- 0.08096 0.08126 0.09192 0.10623 0.11331 Eigenvalues --- 0.12703 0.12822 0.14083 0.14516 0.14605 Eigenvalues --- 0.17080 0.18156 0.20509 0.20770 0.23167 Eigenvalues --- 0.23488 0.23677 0.24751 0.26970 0.28600 Eigenvalues --- 0.29032 0.29266 0.31286 0.33388 0.36044 Eigenvalues --- 0.36136 0.36752 0.36993 0.37581 0.38795 Eigenvalues --- 0.39645 0.39829 0.39832 0.39926 0.40076 Eigenvalues --- 0.46178 0.48750 0.51428 0.53425 0.54890 Eigenvalues --- 0.89260 1.01842 1.03730 Eigenvectors required to have negative eigenvalues: A26 A25 R2 R19 D28 1 -0.29579 -0.29448 -0.20691 0.20275 0.19511 D9 R3 D48 D13 R5 1 0.18250 0.18108 0.17873 0.17541 0.17039 RFO step: Lambda0=1.865578813D-05 Lambda=-1.81054938D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.04183872 RMS(Int)= 0.00626728 Iteration 2 RMS(Cart)= 0.00853534 RMS(Int)= 0.00043203 Iteration 3 RMS(Cart)= 0.00003371 RMS(Int)= 0.00043168 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00043168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02584 0.00011 0.00000 0.00019 0.00019 2.02603 R2 2.63168 0.00455 0.00000 0.00394 0.00391 2.63559 R3 2.59159 0.00018 0.00000 0.00082 0.00078 2.59237 R4 2.02621 0.00002 0.00000 -0.00027 -0.00027 2.02595 R5 2.59647 -0.00445 0.00000 -0.00813 -0.00812 2.58835 R6 2.02935 -0.00011 0.00000 0.00045 0.00045 2.02979 R7 2.86513 0.00030 0.00000 0.00183 0.00181 2.86693 R8 2.93908 0.00202 0.00000 0.01390 0.01361 2.95269 R9 2.03792 0.00312 0.00000 0.00707 0.00724 2.04517 R10 2.05104 0.00038 0.00000 -0.00027 -0.00027 2.05077 R11 2.86618 0.00003 0.00000 -0.00045 -0.00041 2.86577 R12 2.04420 -0.00359 0.00000 0.00076 0.00037 2.04456 R13 2.04911 0.00027 0.00000 -0.00174 -0.00174 2.04736 R14 2.02954 0.00006 0.00000 0.00006 0.00006 2.02960 R15 4.39189 -0.00068 0.00000 -0.07420 -0.07415 4.31774 R16 4.26629 0.00026 0.00000 -0.26422 -0.26433 4.00196 R17 2.63650 -0.00053 0.00000 -0.00243 -0.00253 2.63397 R18 2.63272 -0.00081 0.00000 0.00470 0.00461 2.63733 R19 2.60245 -0.00661 0.00000 -0.01712 -0.01668 2.58578 R20 2.79460 0.00102 0.00000 0.00909 0.00910 2.80370 R21 2.01200 -0.00147 0.00000 -0.00182 -0.00178 2.01022 R22 2.79663 0.00093 0.00000 -0.00294 -0.00289 2.79375 R23 2.00738 0.00590 0.00000 0.00212 0.00248 2.00987 R24 2.25169 0.00055 0.00000 -0.00014 -0.00014 2.25154 R25 2.25304 -0.00067 0.00000 -0.00099 -0.00099 2.25206 A1 2.08583 -0.00068 0.00000 -0.00053 -0.00046 2.08538 A2 2.09681 -0.00084 0.00000 -0.00401 -0.00392 2.09289 A3 2.07158 0.00174 0.00000 0.00320 0.00298 2.07456 A4 2.08439 0.00114 0.00000 0.00150 0.00151 2.08590 A5 2.07782 -0.00149 0.00000 -0.00237 -0.00253 2.07529 A6 2.09263 0.00035 0.00000 0.00286 0.00293 2.09557 A7 2.08387 -0.00016 0.00000 -0.00628 -0.00632 2.07755 A8 2.09258 0.00083 0.00000 0.00244 0.00237 2.09494 A9 2.03748 -0.00033 0.00000 -0.00530 -0.00547 2.03202 A10 1.97315 -0.00393 0.00000 -0.00610 -0.00603 1.96712 A11 1.93022 0.00030 0.00000 0.00886 0.00875 1.93897 A12 1.85745 0.00378 0.00000 0.00672 0.00649 1.86395 A13 1.94432 0.00136 0.00000 -0.02261 -0.02318 1.92113 A14 1.90147 -0.00129 0.00000 0.00383 0.00415 1.90562 A15 1.85079 0.00011 0.00000 0.01193 0.01219 1.86298 A16 1.95551 0.00425 0.00000 0.00146 0.00120 1.95671 A17 1.92870 0.00039 0.00000 -0.01037 -0.01182 1.91688 A18 1.90217 -0.00080 0.00000 0.01296 0.01329 1.91546 A19 1.94051 -0.00472 0.00000 -0.03285 -0.03239 1.90812 A20 1.86442 -0.00099 0.00000 0.01516 0.01490 1.87932 A21 1.86895 0.00178 0.00000 0.01634 0.01674 1.88569 A22 2.09618 -0.00055 0.00000 0.00533 0.00532 2.10150 A23 2.07981 0.00026 0.00000 -0.00013 -0.00009 2.07972 A24 2.03818 0.00029 0.00000 -0.00162 -0.00171 2.03647 A25 1.74141 -0.00185 0.00000 0.02152 0.02010 1.76150 A26 1.77403 -0.01081 0.00000 0.03780 0.03798 1.81201 A27 1.93247 -0.00094 0.00000 -0.00148 -0.00146 1.93101 A28 1.88885 -0.00022 0.00000 -0.00551 -0.00561 1.88325 A29 2.21847 0.00137 0.00000 0.02032 0.02059 2.23906 A30 2.10169 -0.00088 0.00000 -0.01502 -0.01507 2.08662 A31 1.88287 0.00153 0.00000 0.01101 0.01089 1.89377 A32 2.22639 -0.00177 0.00000 -0.00631 -0.00583 2.22056 A33 2.10166 -0.00021 0.00000 0.00891 0.00789 2.10955 A34 1.85314 0.00028 0.00000 0.00154 0.00160 1.85474 A35 2.13548 0.00006 0.00000 0.00246 0.00243 2.13791 A36 2.29444 -0.00034 0.00000 -0.00400 -0.00402 2.29042 A37 1.85605 -0.00065 0.00000 -0.00530 -0.00517 1.85088 A38 2.13613 0.00117 0.00000 0.00191 0.00184 2.13797 A39 2.29092 -0.00051 0.00000 0.00346 0.00339 2.29430 A40 1.82029 0.00475 0.00000 0.07940 0.08055 1.90083 A41 1.81406 -0.00377 0.00000 -0.02938 -0.03114 1.78292 D1 0.00120 -0.00045 0.00000 0.01169 0.01172 0.01292 D2 2.88912 -0.00044 0.00000 0.02079 0.02069 2.90981 D3 -2.88464 -0.00127 0.00000 0.01808 0.01828 -2.86635 D4 0.00328 -0.00125 0.00000 0.02718 0.02726 0.03054 D5 0.05977 -0.00100 0.00000 0.02085 0.02079 0.08056 D6 2.79764 -0.00013 0.00000 -0.00579 -0.00579 2.79185 D7 2.94396 -0.00015 0.00000 0.01495 0.01473 2.95868 D8 -0.60136 0.00072 0.00000 -0.01169 -0.01186 -0.61322 D9 0.60353 -0.00091 0.00000 -0.01768 -0.01742 0.58611 D10 -2.94096 -0.00086 0.00000 -0.00809 -0.00788 -2.94883 D11 -2.79295 -0.00078 0.00000 -0.00875 -0.00861 -2.80157 D12 -0.05426 -0.00072 0.00000 0.00084 0.00093 -0.05333 D13 0.56403 -0.00097 0.00000 -0.01592 -0.01574 0.54829 D14 2.75790 -0.00194 0.00000 -0.04366 -0.04418 2.71372 D15 -1.52267 0.00042 0.00000 -0.02150 -0.02159 -1.54426 D16 -2.97087 -0.00010 0.00000 -0.04215 -0.04191 -3.01278 D17 -0.77700 -0.00107 0.00000 -0.06989 -0.07035 -0.84735 D18 1.22562 0.00129 0.00000 -0.04774 -0.04776 1.17786 D19 0.00499 -0.00049 0.00000 0.02103 0.02111 0.02609 D20 2.17944 -0.00324 0.00000 -0.02852 -0.02835 2.15109 D21 -2.05455 -0.00133 0.00000 -0.00692 -0.00694 -2.06149 D22 -2.18129 0.00109 0.00000 0.03199 0.03216 -2.14913 D23 -0.00684 -0.00166 0.00000 -0.01757 -0.01730 -0.02414 D24 2.04236 0.00025 0.00000 0.00404 0.00411 2.04647 D25 2.06618 0.00095 0.00000 0.02821 0.02825 2.09443 D26 -2.04256 -0.00180 0.00000 -0.02135 -0.02121 -2.06377 D27 0.00664 0.00011 0.00000 0.00026 0.00020 0.00684 D28 -0.64445 0.00809 0.00000 0.09893 0.09866 -0.54579 D29 1.56554 0.00418 0.00000 0.08054 0.08000 1.64555 D30 -2.65126 0.00343 0.00000 0.08013 0.07967 -2.57159 D31 -0.57040 0.00053 0.00000 -0.00879 -0.00908 -0.57948 D32 2.96478 0.00047 0.00000 -0.01844 -0.01871 2.94607 D33 -2.73828 0.00041 0.00000 0.02845 0.02880 -2.70948 D34 0.79690 0.00035 0.00000 0.01880 0.01918 0.81608 D35 1.51147 0.00137 0.00000 0.01749 0.01766 1.52913 D36 -1.23653 0.00131 0.00000 0.00784 0.00803 -1.22850 D37 -1.59297 0.00218 0.00000 0.08051 0.08096 -1.51200 D38 0.59002 0.00454 0.00000 0.05082 0.05173 0.64175 D39 2.62067 0.00187 0.00000 0.06098 0.06164 2.68231 D40 -0.34912 0.00961 0.00000 -0.12117 -0.12060 -0.46972 D41 0.33818 0.00616 0.00000 -0.05009 -0.05162 0.28655 D42 -0.13520 -0.00001 0.00000 0.00451 0.00454 -0.13066 D43 3.02147 -0.00005 0.00000 0.00428 0.00450 3.02597 D44 0.14498 -0.00014 0.00000 -0.00067 -0.00085 0.14413 D45 -3.00975 0.00038 0.00000 0.00428 0.00413 -3.00562 D46 0.01604 -0.00007 0.00000 0.00742 0.00721 0.02325 D47 2.75291 -0.00118 0.00000 0.04659 0.04604 2.79895 D48 -2.71643 -0.00049 0.00000 0.01280 0.01236 -2.70406 D49 0.02045 -0.00159 0.00000 0.05197 0.05119 0.07164 D50 0.07029 0.00011 0.00000 -0.00722 -0.00709 0.06319 D51 -3.08830 0.00015 0.00000 -0.00687 -0.00696 -3.09527 D52 2.83514 0.00110 0.00000 -0.00256 -0.00206 2.83308 D53 -0.32345 0.00114 0.00000 -0.00222 -0.00193 -0.32538 D54 -1.28075 -0.00014 0.00000 0.09726 0.09681 -1.18394 D55 2.31441 -0.00082 0.00000 0.09990 0.09922 2.41362 D56 -0.09682 0.00002 0.00000 -0.00457 -0.00436 -0.10118 D57 3.05953 -0.00058 0.00000 -0.01010 -0.00994 3.04959 D58 -2.86807 0.00150 0.00000 -0.03616 -0.03641 -2.90447 D59 0.28829 0.00089 0.00000 -0.04169 -0.04199 0.24630 D60 1.27629 0.00258 0.00000 0.02449 0.02333 1.29962 D61 -2.31484 0.00164 0.00000 0.06780 0.06650 -2.24834 Item Value Threshold Converged? Maximum Force 0.010808 0.000450 NO RMS Force 0.002386 0.000300 NO Maximum Displacement 0.143537 0.001800 NO RMS Displacement 0.043214 0.001200 NO Predicted change in Energy=-9.350150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.830027 -0.695961 -0.712609 2 1 0 2.126415 -1.206751 -1.607432 3 6 0 1.797780 0.698269 -0.696715 4 1 0 2.058160 1.242703 -1.582807 5 6 0 1.195355 -1.384501 0.289889 6 1 0 1.070436 -2.447051 0.194389 7 6 0 1.177271 -0.826636 1.700596 8 6 0 1.180759 0.735551 1.731535 9 6 0 1.164839 1.334113 0.338252 10 1 0 0.979636 2.389770 0.268976 11 1 0 0.332105 -1.207330 2.259206 12 1 0 2.070302 -1.195102 2.195003 13 1 0 0.322752 1.093585 2.284905 14 1 0 2.074211 1.089795 2.231584 15 8 0 -0.840716 0.113164 -2.256190 16 6 0 -0.890330 -0.752305 -0.122846 17 6 0 -0.922248 0.611465 -0.015852 18 6 0 -0.891697 -1.096707 -1.565973 19 8 0 -0.911696 -2.150363 -2.121850 20 6 0 -0.977693 1.187678 -1.376195 21 8 0 -1.099993 2.311825 -1.752458 22 1 0 -1.214906 1.183749 0.831518 23 1 0 -1.204445 -1.476906 0.589812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072128 0.000000 3 C 1.394693 2.136939 0.000000 4 H 2.137219 2.450528 1.072085 0.000000 5 C 1.371823 2.120918 2.382065 3.339704 0.000000 6 H 2.113277 2.428990 3.349049 4.212874 1.074121 7 C 2.503343 3.462428 2.908172 3.979807 1.517115 8 C 2.905962 3.976870 2.505694 3.465819 2.563821 9 C 2.380753 3.341601 1.369696 2.120577 2.719215 10 H 3.347896 4.215563 2.112603 2.430654 3.780489 11 H 3.367039 4.262679 3.810114 4.872678 2.157498 12 H 2.959913 3.802867 3.467153 4.496097 2.104962 13 H 3.802558 4.867754 3.349931 4.241825 3.298854 14 H 3.452075 4.473800 2.967261 3.817489 3.265687 15 O 3.189074 3.311635 3.120251 3.183203 3.587632 16 C 2.784123 3.392825 3.107961 3.847745 2.218130 17 C 3.125676 3.890164 2.805291 3.425878 2.926021 18 C 2.880384 3.020402 3.348258 3.764941 2.807638 19 O 3.408562 3.222600 4.181743 4.541312 3.292824 20 C 3.445539 3.927117 2.899045 3.043373 3.756871 21 O 4.325862 4.776098 3.480696 3.338523 4.806519 22 H 3.897340 4.777802 3.412838 4.067604 3.563513 23 H 3.393258 3.999436 3.924269 4.770864 2.420234 6 7 8 9 10 6 H 0.000000 7 C 2.214908 0.000000 8 C 3.536091 1.562496 0.000000 9 C 3.785077 2.554402 1.516499 0.000000 10 H 4.838248 3.526168 2.217199 1.074016 0.000000 11 H 2.519029 1.082256 2.184819 3.292786 4.161663 12 H 2.563116 1.085223 2.175662 3.265626 4.213127 13 H 4.179161 2.181483 1.081935 2.134578 2.485068 14 H 4.203214 2.181549 1.083418 2.114559 2.596124 15 O 4.026479 4.540006 4.513942 3.499156 3.856563 16 C 2.611015 2.757796 3.153070 2.964704 3.677354 17 C 3.656434 3.069578 2.737042 2.236859 2.619286 18 C 2.961801 3.876086 4.304161 3.710026 4.361702 19 O 3.062978 4.552706 5.249328 4.744014 5.468638 20 C 4.457894 4.262391 3.810685 2.747947 2.825376 21 O 5.581028 5.192249 4.452491 3.233643 2.901228 22 H 4.337214 3.243371 2.598100 2.434976 2.566507 23 H 2.504520 2.707262 3.447854 3.684917 4.452452 11 12 13 14 15 11 H 0.000000 12 H 1.739425 0.000000 13 H 2.301077 2.880989 0.000000 14 H 2.883137 2.285193 1.752275 0.000000 15 O 4.848506 5.477107 4.789199 5.439736 0.000000 16 C 2.715799 3.786005 3.267437 4.210128 2.302750 17 C 3.171325 4.136051 2.660065 3.776048 2.296533 18 C 4.017701 4.788325 4.593640 5.291393 1.393839 19 O 4.650806 5.332922 5.609506 6.194083 2.268621 20 C 4.546182 5.265108 3.886343 4.726497 1.395613 21 O 5.525287 6.158876 4.450687 5.238465 2.270481 22 H 3.185717 4.279090 2.117748 3.575935 3.289393 23 H 2.284849 3.657871 3.437018 4.475819 3.280297 16 17 18 19 20 16 C 0.000000 17 C 1.368333 0.000000 18 C 1.483654 2.306872 0.000000 19 O 2.439475 3.473188 1.191466 0.000000 20 C 2.311288 1.478387 2.293867 3.420947 0.000000 21 O 3.476851 2.436928 3.419979 4.481410 1.191737 22 H 2.182765 1.063576 3.324590 4.464372 2.220424 23 H 1.063765 2.192660 2.211283 2.809334 3.319128 21 22 23 21 O 0.000000 22 H 2.821824 0.000000 23 H 4.455516 2.671631 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877940 -0.791800 1.410129 2 1 0 -0.378374 -1.380389 2.154075 3 6 0 -0.827479 0.599803 1.488003 4 1 0 -0.279920 1.064719 2.283867 5 6 0 -1.287952 -1.375029 0.238108 6 1 0 -1.168137 -2.435154 0.113551 7 6 0 -2.362745 -0.713491 -0.603810 8 6 0 -2.341137 0.844972 -0.493722 9 6 0 -1.223288 1.338321 0.404493 10 1 0 -1.021404 2.393066 0.388142 11 1 0 -2.285145 -1.013729 -1.640686 12 1 0 -3.316613 -1.083369 -0.241822 13 1 0 -2.228760 1.280867 -1.477567 14 1 0 -3.277486 1.195491 -0.076370 15 8 0 2.016572 0.017811 0.344048 16 6 0 0.352590 -0.683471 -1.084946 17 6 0 0.330671 0.684550 -1.065654 18 6 0 1.471400 -1.133897 -0.220879 19 8 0 1.886192 -2.224069 0.022153 20 6 0 1.446678 1.159837 -0.220516 21 8 0 1.851573 2.257184 0.007796 22 1 0 -0.132219 1.330705 -1.772343 23 1 0 -0.031424 -1.338400 -1.830062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2311483 0.8939703 0.6734076 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3665164094 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.002338 0.001408 -0.021985 Ang= 2.54 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609246665 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0019 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 -0.003108150 -0.002505041 -0.000942671 2 1 -0.000039938 -0.000164656 -0.000073971 3 6 -0.000826911 0.002498866 0.001146536 4 1 0.000333213 0.000053201 -0.000001425 5 6 0.002202262 -0.000303957 -0.000074137 6 1 -0.000405544 0.000009857 -0.000051501 7 6 0.000990513 0.001337397 0.002459262 8 6 -0.003572583 -0.002443472 -0.001807797 9 6 0.001790650 0.000251265 -0.000538988 10 1 -0.000164015 0.000010673 0.000079939 11 1 0.000715516 -0.001572084 -0.000658599 12 1 0.000130312 0.000793138 0.000103669 13 1 0.003797087 0.001389025 0.003311768 14 1 0.000239103 -0.000326098 0.000661549 15 8 0.000082341 -0.000276018 0.000629291 16 6 0.001665789 -0.000755894 -0.003135722 17 6 -0.000220542 0.001292081 -0.000473218 18 6 0.001116065 0.000598247 -0.001051389 19 8 -0.000583923 0.000105798 0.000356815 20 6 -0.000244744 -0.000993590 -0.000933443 21 8 0.000276837 0.000118766 0.000125287 22 1 -0.003397468 -0.000107979 -0.001213317 23 1 -0.000775870 0.000990473 0.002082062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003797087 RMS 0.001406463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003695391 RMS 0.000870910 Search for a saddle point. Step number 21 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 17 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 --- -0.28326 0.00392 0.00749 0.01170 0.01526 Eigenvalues --- 0.02006 0.02072 0.02175 0.02468 0.02939 Eigenvalues --- 0.03220 0.03357 0.03438 0.03504 0.04742 Eigenvalues --- 0.05483 0.06005 0.06194 0.06817 0.07267 Eigenvalues --- 0.08085 0.08144 0.09268 0.10616 0.11239 Eigenvalues --- 0.12675 0.12798 0.14085 0.14513 0.14552 Eigenvalues --- 0.17039 0.18304 0.20502 0.20763 0.23271 Eigenvalues --- 0.23512 0.23721 0.24831 0.26976 0.28594 Eigenvalues --- 0.29014 0.29260 0.31350 0.33469 0.36056 Eigenvalues --- 0.36164 0.36749 0.37020 0.37588 0.38805 Eigenvalues --- 0.39619 0.39829 0.39832 0.39926 0.40068 Eigenvalues --- 0.46168 0.48474 0.51365 0.53408 0.54965 Eigenvalues --- 0.88920 1.01845 1.03715 Eigenvectors required to have negative eigenvalues: A25 A26 R2 R19 D28 1 -0.30163 -0.29386 -0.21103 0.20529 0.18987 D48 R3 D9 D13 R5 1 0.18376 0.18267 0.17999 0.17475 0.17345 RFO step: Lambda0=6.500405636D-06 Lambda=-1.85489722D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04913485 RMS(Int)= 0.00518442 Iteration 2 RMS(Cart)= 0.00924261 RMS(Int)= 0.00038202 Iteration 3 RMS(Cart)= 0.00001739 RMS(Int)= 0.00038182 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00038182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02603 0.00013 0.00000 0.00009 0.00009 2.02612 R2 2.63559 0.00239 0.00000 0.00205 0.00203 2.63761 R3 2.59237 -0.00099 0.00000 -0.00131 -0.00136 2.59101 R4 2.02595 0.00011 0.00000 0.00006 0.00006 2.02601 R5 2.58835 -0.00101 0.00000 0.00221 0.00223 2.59058 R6 2.02979 0.00004 0.00000 -0.00020 -0.00020 2.02959 R7 2.86693 0.00065 0.00000 0.00082 0.00077 2.86770 R8 2.95269 -0.00073 0.00000 -0.00346 -0.00353 2.94916 R9 2.04517 -0.00105 0.00000 -0.00028 -0.00014 2.04502 R10 2.05077 -0.00011 0.00000 -0.00007 -0.00007 2.05070 R11 2.86577 0.00013 0.00000 0.00179 0.00186 2.86763 R12 2.04456 -0.00052 0.00000 0.00007 -0.00013 2.04443 R13 2.04736 0.00040 0.00000 0.00250 0.00250 2.04987 R14 2.02960 0.00003 0.00000 0.00011 0.00011 2.02970 R15 4.31774 0.00026 0.00000 0.06363 0.06377 4.38151 R16 4.00196 0.00370 0.00000 0.26087 0.26071 4.26268 R17 2.63397 -0.00074 0.00000 0.00149 0.00145 2.63542 R18 2.63733 -0.00028 0.00000 -0.00273 -0.00279 2.63454 R19 2.58578 0.00041 0.00000 0.00271 0.00286 2.58863 R20 2.80370 0.00015 0.00000 -0.00493 -0.00492 2.79878 R21 2.01022 0.00191 0.00000 0.00165 0.00163 2.01186 R22 2.79375 0.00039 0.00000 0.00481 0.00484 2.79859 R23 2.00987 0.00154 0.00000 0.00189 0.00202 2.01189 R24 2.25154 -0.00025 0.00000 0.00043 0.00043 2.25198 R25 2.25206 0.00004 0.00000 -0.00015 -0.00015 2.25191 A1 2.08538 0.00033 0.00000 -0.00012 -0.00007 2.08531 A2 2.09289 0.00004 0.00000 0.00158 0.00165 2.09454 A3 2.07456 -0.00014 0.00000 0.00147 0.00124 2.07580 A4 2.08590 0.00016 0.00000 -0.00007 -0.00005 2.08585 A5 2.07529 -0.00019 0.00000 -0.00074 -0.00088 2.07442 A6 2.09557 0.00005 0.00000 -0.00034 -0.00027 2.09530 A7 2.07755 -0.00021 0.00000 0.00202 0.00204 2.07959 A8 2.09494 0.00058 0.00000 0.00179 0.00164 2.09659 A9 2.03202 -0.00002 0.00000 0.00335 0.00331 2.03532 A10 1.96712 -0.00002 0.00000 -0.00440 -0.00432 1.96280 A11 1.93897 -0.00180 0.00000 -0.00380 -0.00381 1.93516 A12 1.86395 0.00101 0.00000 0.00063 0.00045 1.86440 A13 1.92113 0.00103 0.00000 0.01869 0.01831 1.93944 A14 1.90562 -0.00072 0.00000 -0.00812 -0.00798 1.89765 A15 1.86298 0.00053 0.00000 -0.00385 -0.00352 1.85946 A16 1.95671 0.00044 0.00000 0.00694 0.00650 1.96321 A17 1.91688 0.00124 0.00000 0.02479 0.02368 1.94056 A18 1.91546 -0.00120 0.00000 -0.01680 -0.01639 1.89908 A19 1.90812 -0.00112 0.00000 0.01864 0.01865 1.92677 A20 1.87932 0.00064 0.00000 -0.01442 -0.01454 1.86478 A21 1.88569 -0.00003 0.00000 -0.02101 -0.02071 1.86498 A22 2.10150 0.00052 0.00000 -0.00294 -0.00292 2.09859 A23 2.07972 -0.00002 0.00000 -0.00015 -0.00016 2.07955 A24 2.03647 -0.00025 0.00000 -0.00216 -0.00228 2.03418 A25 1.76150 -0.00341 0.00000 -0.01647 -0.01796 1.74354 A26 1.81201 -0.00318 0.00000 -0.05282 -0.05223 1.75978 A27 1.93101 0.00010 0.00000 0.00066 0.00063 1.93164 A28 1.88325 0.00025 0.00000 0.00405 0.00394 1.88719 A29 2.23906 -0.00119 0.00000 -0.01603 -0.01591 2.22315 A30 2.08662 0.00087 0.00000 0.01295 0.01307 2.09968 A31 1.89377 -0.00072 0.00000 -0.00487 -0.00493 1.88883 A32 2.22056 -0.00006 0.00000 -0.00078 -0.00053 2.22003 A33 2.10955 0.00084 0.00000 -0.00561 -0.00634 2.10320 A34 1.85474 0.00000 0.00000 -0.00217 -0.00220 1.85254 A35 2.13791 0.00031 0.00000 0.00008 0.00008 2.13799 A36 2.29042 -0.00031 0.00000 0.00221 0.00221 2.29263 A37 1.85088 0.00036 0.00000 0.00056 0.00058 1.85146 A38 2.13797 -0.00002 0.00000 0.00127 0.00126 2.13923 A39 2.29430 -0.00034 0.00000 -0.00183 -0.00184 2.29247 A40 1.90083 -0.00077 0.00000 -0.06101 -0.06040 1.84043 A41 1.78292 0.00115 0.00000 0.03117 0.02933 1.81225 D1 0.01292 -0.00002 0.00000 -0.01137 -0.01134 0.00157 D2 2.90981 0.00009 0.00000 -0.01665 -0.01673 2.89308 D3 -2.86635 -0.00096 0.00000 -0.02397 -0.02382 -2.89017 D4 0.03054 -0.00085 0.00000 -0.02925 -0.02921 0.00133 D5 0.08056 -0.00036 0.00000 -0.01909 -0.01911 0.06145 D6 2.79185 0.00056 0.00000 0.00028 0.00027 2.79212 D7 2.95868 0.00063 0.00000 -0.00670 -0.00683 2.95185 D8 -0.61322 0.00154 0.00000 0.01267 0.01255 -0.60067 D9 0.58611 -0.00068 0.00000 0.01046 0.01067 0.59678 D10 -2.94883 -0.00001 0.00000 -0.00510 -0.00491 -2.95374 D11 -2.80157 -0.00056 0.00000 0.00519 0.00528 -2.79629 D12 -0.05333 0.00011 0.00000 -0.01037 -0.01029 -0.06362 D13 0.54829 -0.00056 0.00000 0.01813 0.01824 0.56653 D14 2.71372 -0.00059 0.00000 0.03654 0.03620 2.74992 D15 -1.54426 -0.00032 0.00000 0.03032 0.03028 -1.51398 D16 -3.01278 0.00029 0.00000 0.03671 0.03686 -2.97592 D17 -0.84735 0.00025 0.00000 0.05512 0.05482 -0.79253 D18 1.17786 0.00053 0.00000 0.04890 0.04890 1.22676 D19 0.02609 -0.00066 0.00000 -0.03008 -0.03011 -0.00401 D20 2.15109 -0.00092 0.00000 0.01573 0.01604 2.16713 D21 -2.06149 -0.00093 0.00000 -0.00515 -0.00518 -2.06667 D22 -2.14913 0.00092 0.00000 -0.03611 -0.03592 -2.18505 D23 -0.02414 0.00067 0.00000 0.00970 0.01023 -0.01391 D24 2.04647 0.00065 0.00000 -0.01118 -0.01099 2.03548 D25 2.09443 0.00011 0.00000 -0.03744 -0.03744 2.05698 D26 -2.06377 -0.00015 0.00000 0.00837 0.00871 -2.05506 D27 0.00684 -0.00016 0.00000 -0.01251 -0.01251 -0.00567 D28 -0.54579 0.00064 0.00000 -0.07051 -0.07062 -0.61641 D29 1.64555 0.00006 0.00000 -0.06521 -0.06547 1.58008 D30 -2.57159 0.00007 0.00000 -0.06705 -0.06717 -2.63876 D31 -0.57948 0.00127 0.00000 0.01957 0.01943 -0.56005 D32 2.94607 0.00057 0.00000 0.03431 0.03415 2.98023 D33 -2.70948 0.00018 0.00000 -0.02957 -0.02930 -2.73878 D34 0.81608 -0.00052 0.00000 -0.01483 -0.01458 0.80150 D35 1.52913 0.00046 0.00000 -0.00659 -0.00643 1.52270 D36 -1.22850 -0.00024 0.00000 0.00815 0.00829 -1.22021 D37 -1.51200 -0.00115 0.00000 -0.05977 -0.05941 -1.57141 D38 0.64175 -0.00053 0.00000 -0.02241 -0.02157 0.62018 D39 2.68231 -0.00039 0.00000 -0.04120 -0.04054 2.64177 D40 -0.46972 0.00172 0.00000 0.12254 0.12322 -0.34650 D41 0.28655 -0.00210 0.00000 0.04629 0.04509 0.33165 D42 -0.13066 -0.00014 0.00000 -0.01794 -0.01790 -0.14856 D43 3.02597 -0.00043 0.00000 -0.02565 -0.02542 3.00055 D44 0.14413 0.00006 0.00000 0.00929 0.00915 0.15328 D45 -3.00562 -0.00007 0.00000 0.01015 0.01008 -2.99554 D46 0.02325 -0.00021 0.00000 -0.01492 -0.01510 0.00815 D47 2.79895 0.00011 0.00000 -0.04964 -0.04994 2.74901 D48 -2.70406 -0.00030 0.00000 -0.02165 -0.02215 -2.72621 D49 0.07164 0.00002 0.00000 -0.05638 -0.05699 0.01465 D50 0.06319 0.00021 0.00000 0.02013 0.02024 0.08343 D51 -3.09527 0.00054 0.00000 0.02875 0.02866 -3.06661 D52 2.83308 -0.00027 0.00000 0.01831 0.01880 2.85188 D53 -0.32538 0.00006 0.00000 0.02692 0.02721 -0.29816 D54 -1.18394 -0.00109 0.00000 -0.08502 -0.08514 -1.26909 D55 2.41362 -0.00098 0.00000 -0.08957 -0.08999 2.32363 D56 -0.10118 0.00013 0.00000 0.00420 0.00436 -0.09682 D57 3.04959 0.00027 0.00000 0.00320 0.00330 3.05289 D58 -2.90447 0.00003 0.00000 0.03511 0.03502 -2.86945 D59 0.24630 0.00016 0.00000 0.03412 0.03395 0.28025 D60 1.29962 -0.00005 0.00000 -0.01246 -0.01379 1.28583 D61 -2.24834 0.00000 0.00000 -0.05072 -0.05198 -2.30032 Item Value Threshold Converged? Maximum Force 0.003695 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.182107 0.001800 NO RMS Displacement 0.050950 0.001200 NO Predicted change in Energy=-1.083773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.800996 -0.669744 -0.725803 2 1 0 2.080426 -1.161346 -1.636739 3 6 0 1.774681 0.724957 -0.678094 4 1 0 2.032705 1.288266 -1.553048 5 6 0 1.193800 -1.379394 0.278009 6 1 0 1.056005 -2.438068 0.160833 7 6 0 1.203206 -0.848253 1.699512 8 6 0 1.171128 0.711109 1.753563 9 6 0 1.143507 1.339199 0.372443 10 1 0 0.966489 2.397728 0.329877 11 1 0 0.393014 -1.275187 2.276080 12 1 0 2.124134 -1.193889 2.157829 13 1 0 0.337341 1.064741 2.345321 14 1 0 2.074212 1.062819 2.240806 15 8 0 -0.793992 0.061727 -2.268500 16 6 0 -0.905907 -0.728878 -0.112259 17 6 0 -0.924221 0.639345 -0.048139 18 6 0 -0.893660 -1.123175 -1.539804 19 8 0 -0.944016 -2.193388 -2.061573 20 6 0 -0.935794 1.167667 -1.431594 21 8 0 -1.031437 2.279792 -1.848825 22 1 0 -1.260619 1.241250 0.763042 23 1 0 -1.235673 -1.415221 0.631801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072175 0.000000 3 C 1.395765 2.137902 0.000000 4 H 2.138183 2.451506 1.072119 0.000000 5 C 1.371105 2.121300 2.383244 3.342596 0.000000 6 H 2.113789 2.431198 3.350376 4.216266 1.074015 7 C 2.504271 3.463829 2.907676 3.978936 1.517520 8 C 2.907017 3.978325 2.505479 3.465416 2.558902 9 C 2.382077 3.341760 1.370876 2.121505 2.720698 10 H 3.349664 4.216094 2.113609 2.431693 3.784312 11 H 3.370500 4.262683 3.825797 4.891022 2.155087 12 H 2.948640 3.794959 3.441881 4.465430 2.105625 13 H 3.818708 4.883710 3.364883 4.256936 3.313774 14 H 3.446330 4.470157 2.953615 3.800774 3.254551 15 O 3.106272 3.187054 3.093113 3.163303 3.537352 16 C 2.776195 3.380719 3.101509 3.844501 2.232544 17 C 3.098346 3.846303 2.772768 3.380719 2.944094 18 C 2.851205 2.975911 3.358300 3.791943 2.779853 19 O 3.411870 3.223793 4.221619 4.608837 3.272077 20 C 3.371089 3.816277 2.847882 2.973429 3.734359 21 O 4.240710 4.644363 3.415029 3.234126 4.781710 22 H 3.904106 4.763822 3.399481 4.026470 3.623148 23 H 3.408839 4.025822 3.918981 4.771237 2.455359 6 7 8 9 10 6 H 0.000000 7 C 2.217366 0.000000 8 C 3.530915 1.560629 0.000000 9 C 3.784201 2.559223 1.517482 0.000000 10 H 4.839578 3.531053 2.216629 1.074073 0.000000 11 H 2.503221 1.082180 2.196328 3.319953 4.196056 12 H 2.583965 1.085185 2.168103 3.250502 4.193002 13 H 4.190244 2.196894 1.081866 2.148832 2.496938 14 H 4.197528 2.168835 1.084743 2.105559 2.580830 15 O 3.946279 4.534532 4.523316 3.515738 3.912513 16 C 2.616297 2.783006 3.141485 2.951605 3.671106 17 C 3.665437 3.129405 2.764375 2.223102 2.609520 18 C 2.902121 3.868540 4.298164 3.724248 4.399161 19 O 2.999840 4.534943 5.240725 4.770886 5.517917 20 C 4.416380 4.294541 3.846140 2.758163 2.869584 21 O 5.536636 5.231538 4.504360 3.247942 2.958438 22 H 4.389394 3.363545 2.678726 2.437618 2.546583 23 H 2.553393 2.722056 3.401811 3.648916 4.413531 11 12 13 14 15 11 H 0.000000 12 H 1.737057 0.000000 13 H 2.341615 2.886034 0.000000 14 H 2.879920 2.258784 1.740014 0.000000 15 O 4.883598 5.448341 4.855234 5.437152 0.000000 16 C 2.773051 3.814536 3.286706 4.198595 2.299338 17 C 3.286721 4.185631 2.738823 3.795945 2.297957 18 C 4.029840 4.773319 4.625640 5.280137 1.394605 19 O 4.630979 5.311863 5.628321 6.182479 2.269552 20 C 4.634664 5.274852 3.987049 4.749490 1.394139 21 O 5.628657 6.170686 4.576108 5.277420 2.269873 22 H 3.369902 4.396804 2.255713 3.651948 3.286223 23 H 2.318595 3.696762 3.400108 4.436768 3.284540 16 17 18 19 20 16 C 0.000000 17 C 1.369846 0.000000 18 C 1.481049 2.309215 0.000000 19 O 2.438456 3.475440 1.191694 0.000000 20 C 2.310502 1.480948 2.293783 3.419595 0.000000 21 O 3.476135 2.438244 3.419745 4.479089 1.191659 22 H 2.184805 1.064644 3.320882 4.458186 2.219764 23 H 1.064630 2.186449 2.217687 2.818665 3.319463 21 22 23 21 O 0.000000 22 H 2.820096 0.000000 23 H 4.455147 2.659827 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823331 -0.713328 1.430417 2 1 0 -0.284892 -1.250497 2.186122 3 6 0 -0.814904 0.682365 1.441973 4 1 0 -0.269088 1.200884 2.205296 5 6 0 -1.260422 -1.364762 0.305910 6 1 0 -1.106247 -2.424327 0.221887 7 6 0 -2.378402 -0.771898 -0.531648 8 6 0 -2.367914 0.788661 -0.521260 9 6 0 -1.245744 1.355804 0.328349 10 1 0 -1.080948 2.415026 0.261106 11 1 0 -2.347422 -1.155356 -1.543139 12 1 0 -3.311849 -1.116932 -0.098918 13 1 0 -2.317691 1.186010 -1.526261 14 1 0 -3.298288 1.141792 -0.089555 15 8 0 2.000320 0.005681 0.353873 16 6 0 0.347352 -0.686635 -1.086734 17 6 0 0.337339 0.683158 -1.080046 18 6 0 1.459800 -1.143556 -0.222333 19 8 0 1.880023 -2.234352 0.009423 20 6 0 1.449383 1.150203 -0.220724 21 8 0 1.861685 2.244699 0.007609 22 1 0 -0.085000 1.327343 -1.814976 23 1 0 -0.053731 -1.332244 -1.832226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362300 0.8957653 0.6731067 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8574354293 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012372 -0.003450 -0.001516 Ang= 1.48 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610283974 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0019 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 -0.000233568 -0.000627516 -0.000021208 2 1 -0.000066623 -0.000065356 -0.000015183 3 6 0.000013065 0.000164096 0.000482095 4 1 0.000108317 0.000049801 0.000020471 5 6 0.000214396 0.000050562 -0.000350535 6 1 -0.000001923 -0.000013685 0.000013424 7 6 0.000219973 0.000203045 0.000659324 8 6 0.000310434 0.000109024 0.000054274 9 6 0.000502951 -0.000418143 -0.000176070 10 1 -0.000200826 -0.000033660 -0.000058063 11 1 -0.000148919 0.000181465 -0.000630046 12 1 0.000085627 0.000111102 -0.000223814 13 1 0.000479730 -0.000332344 0.000460250 14 1 0.000057789 -0.000068580 0.000284994 15 8 -0.000147682 -0.000136469 0.000139357 16 6 0.001201990 -0.000044008 -0.000416289 17 6 -0.000284373 0.000976031 -0.000514546 18 6 -0.000222119 0.000275260 -0.000253191 19 8 0.000167456 0.000033570 0.000135387 20 6 -0.000602887 -0.000557320 0.000180594 21 8 0.000336119 0.000183141 -0.000069964 22 1 -0.001483550 -0.000358903 -0.000297152 23 1 -0.000305378 0.000318885 0.000595891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483550 RMS 0.000385372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001862110 RMS 0.000344674 Search for a saddle point. Step number 22 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.28171 0.00330 0.00675 0.01165 0.01360 Eigenvalues --- 0.02005 0.02107 0.02177 0.02431 0.02862 Eigenvalues --- 0.03193 0.03250 0.03426 0.03501 0.04533 Eigenvalues --- 0.05472 0.06003 0.06161 0.06810 0.07309 Eigenvalues --- 0.08042 0.08127 0.09150 0.10638 0.11284 Eigenvalues --- 0.12680 0.12720 0.14086 0.14519 0.14578 Eigenvalues --- 0.17101 0.18436 0.20506 0.20772 0.23280 Eigenvalues --- 0.23455 0.23747 0.25093 0.26968 0.28645 Eigenvalues --- 0.29016 0.29267 0.31446 0.33500 0.36046 Eigenvalues --- 0.36151 0.36801 0.36992 0.37574 0.38761 Eigenvalues --- 0.39663 0.39830 0.39834 0.39927 0.40084 Eigenvalues --- 0.46090 0.48552 0.51334 0.53517 0.56148 Eigenvalues --- 0.89087 1.01858 1.03712 Eigenvectors required to have negative eigenvalues: A25 A26 R2 R19 D28 1 -0.29501 -0.29303 -0.21175 0.20506 0.18609 D48 R3 D9 D38 R5 1 0.18397 0.18383 0.17898 -0.17558 0.17374 RFO step: Lambda0=5.263181428D-06 Lambda=-1.71761041D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01993797 RMS(Int)= 0.00019782 Iteration 2 RMS(Cart)= 0.00035799 RMS(Int)= 0.00005659 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02612 0.00003 0.00000 -0.00002 -0.00002 2.02609 R2 2.63761 0.00025 0.00000 0.00035 0.00039 2.63800 R3 2.59101 -0.00054 0.00000 -0.00086 -0.00084 2.59018 R4 2.02601 0.00004 0.00000 0.00021 0.00021 2.02622 R5 2.59058 -0.00011 0.00000 -0.00022 -0.00022 2.59036 R6 2.02959 0.00001 0.00000 0.00009 0.00009 2.02968 R7 2.86770 0.00013 0.00000 0.00093 0.00092 2.86862 R8 2.94916 -0.00046 0.00000 -0.00232 -0.00240 2.94676 R9 2.04502 -0.00033 0.00000 -0.00218 -0.00216 2.04287 R10 2.05070 -0.00006 0.00000 -0.00075 -0.00075 2.04996 R11 2.86763 -0.00009 0.00000 0.00004 0.00002 2.86765 R12 2.04443 0.00051 0.00000 0.00024 0.00018 2.04461 R13 2.04987 0.00015 0.00000 0.00081 0.00081 2.05068 R14 2.02970 0.00000 0.00000 0.00011 0.00011 2.02981 R15 4.38151 -0.00013 0.00000 -0.00328 -0.00328 4.37823 R16 4.26268 0.00143 0.00000 0.04787 0.04787 4.31055 R17 2.63542 -0.00023 0.00000 -0.00149 -0.00150 2.63392 R18 2.63454 0.00002 0.00000 0.00094 0.00094 2.63548 R19 2.58863 -0.00004 0.00000 0.00208 0.00213 2.59077 R20 2.79878 -0.00010 0.00000 -0.00051 -0.00051 2.79826 R21 2.01186 0.00042 0.00000 0.00142 0.00142 2.01328 R22 2.79859 -0.00020 0.00000 -0.00115 -0.00114 2.79744 R23 2.01189 -0.00003 0.00000 0.00061 0.00067 2.01256 R24 2.25198 -0.00010 0.00000 -0.00001 -0.00001 2.25196 R25 2.25191 0.00017 0.00000 0.00014 0.00014 2.25205 A1 2.08531 0.00020 0.00000 0.00114 0.00115 2.08647 A2 2.09454 0.00006 0.00000 0.00188 0.00189 2.09643 A3 2.07580 -0.00026 0.00000 -0.00233 -0.00236 2.07344 A4 2.08585 -0.00006 0.00000 -0.00028 -0.00026 2.08559 A5 2.07442 0.00008 0.00000 0.00155 0.00151 2.07592 A6 2.09530 -0.00005 0.00000 -0.00139 -0.00137 2.09393 A7 2.07959 -0.00001 0.00000 0.00014 0.00015 2.07974 A8 2.09659 -0.00004 0.00000 -0.00333 -0.00342 2.09317 A9 2.03532 0.00003 0.00000 -0.00108 -0.00106 2.03426 A10 1.96280 0.00035 0.00000 0.00072 0.00056 1.96336 A11 1.93516 -0.00004 0.00000 -0.00426 -0.00419 1.93097 A12 1.86440 -0.00030 0.00000 -0.00237 -0.00235 1.86205 A13 1.93944 -0.00033 0.00000 -0.00356 -0.00358 1.93586 A14 1.89765 0.00016 0.00000 0.00153 0.00161 1.89926 A15 1.85946 0.00016 0.00000 0.00860 0.00860 1.86807 A16 1.96321 -0.00036 0.00000 -0.00079 -0.00091 1.96230 A17 1.94056 -0.00044 0.00000 -0.00052 -0.00059 1.93996 A18 1.89908 0.00013 0.00000 -0.00089 -0.00081 1.89826 A19 1.92677 0.00066 0.00000 0.00191 0.00202 1.92879 A20 1.86478 0.00006 0.00000 0.00441 0.00443 1.86921 A21 1.86498 -0.00003 0.00000 -0.00418 -0.00417 1.86080 A22 2.09859 0.00012 0.00000 0.00326 0.00316 2.10175 A23 2.07955 0.00001 0.00000 -0.00107 -0.00102 2.07853 A24 2.03418 -0.00010 0.00000 -0.00091 -0.00087 2.03331 A25 1.74354 0.00080 0.00000 -0.00531 -0.00544 1.73810 A26 1.75978 0.00186 0.00000 0.01434 0.01430 1.77408 A27 1.93164 0.00001 0.00000 0.00040 0.00038 1.93202 A28 1.88719 0.00011 0.00000 0.00091 0.00086 1.88805 A29 2.22315 -0.00055 0.00000 -0.00795 -0.00792 2.21523 A30 2.09968 0.00032 0.00000 0.00363 0.00362 2.10330 A31 1.88883 -0.00012 0.00000 -0.00137 -0.00142 1.88741 A32 2.22003 -0.00033 0.00000 -0.00605 -0.00595 2.21408 A33 2.10320 0.00048 0.00000 0.00247 0.00234 2.10554 A34 1.85254 -0.00006 0.00000 -0.00120 -0.00122 1.85132 A35 2.13799 0.00014 0.00000 0.00140 0.00141 2.13940 A36 2.29263 -0.00008 0.00000 -0.00019 -0.00018 2.29245 A37 1.85146 0.00006 0.00000 0.00054 0.00055 1.85201 A38 2.13923 -0.00005 0.00000 -0.00132 -0.00132 2.13791 A39 2.29247 0.00000 0.00000 0.00076 0.00075 2.29322 A40 1.84043 -0.00039 0.00000 -0.03104 -0.03090 1.80953 A41 1.81225 0.00090 0.00000 0.01320 0.01298 1.82524 D1 0.00157 0.00003 0.00000 -0.00390 -0.00389 -0.00232 D2 2.89308 -0.00010 0.00000 -0.00463 -0.00462 2.88846 D3 -2.89017 0.00003 0.00000 -0.00722 -0.00721 -2.89739 D4 0.00133 -0.00011 0.00000 -0.00795 -0.00794 -0.00661 D5 0.06145 0.00006 0.00000 0.00518 0.00518 0.06663 D6 2.79212 0.00001 0.00000 -0.00671 -0.00670 2.78542 D7 2.95185 0.00009 0.00000 0.00840 0.00841 2.96026 D8 -0.60067 0.00003 0.00000 -0.00348 -0.00347 -0.60414 D9 0.59678 0.00025 0.00000 -0.00206 -0.00207 0.59471 D10 -2.95374 0.00030 0.00000 0.00122 0.00122 -2.95252 D11 -2.79629 0.00011 0.00000 -0.00263 -0.00263 -2.79892 D12 -0.06362 0.00016 0.00000 0.00065 0.00066 -0.06296 D13 0.56653 0.00025 0.00000 0.02617 0.02619 0.59273 D14 2.74992 0.00004 0.00000 0.01873 0.01868 2.76860 D15 -1.51398 0.00005 0.00000 0.02540 0.02540 -1.48857 D16 -2.97592 0.00019 0.00000 0.01487 0.01491 -2.96101 D17 -0.79253 -0.00002 0.00000 0.00743 0.00740 -0.78513 D18 1.22676 -0.00002 0.00000 0.01410 0.01412 1.24087 D19 -0.00401 -0.00014 0.00000 -0.03327 -0.03326 -0.03727 D20 2.16713 0.00012 0.00000 -0.03174 -0.03174 2.13539 D21 -2.06667 -0.00009 0.00000 -0.03769 -0.03767 -2.10434 D22 -2.18505 -0.00010 0.00000 -0.02543 -0.02540 -2.21046 D23 -0.01391 0.00017 0.00000 -0.02390 -0.02388 -0.03779 D24 2.03548 -0.00005 0.00000 -0.02985 -0.02981 2.00566 D25 2.05698 -0.00020 0.00000 -0.03478 -0.03479 2.02220 D26 -2.05506 0.00006 0.00000 -0.03324 -0.03326 -2.08832 D27 -0.00567 -0.00015 0.00000 -0.03919 -0.03920 -0.04487 D28 -0.61641 -0.00073 0.00000 -0.01629 -0.01632 -0.63273 D29 1.58008 -0.00055 0.00000 -0.02122 -0.02137 1.55871 D30 -2.63876 -0.00044 0.00000 -0.01617 -0.01624 -2.65499 D31 -0.56005 -0.00001 0.00000 0.02457 0.02454 -0.53551 D32 2.98023 -0.00009 0.00000 0.02144 0.02140 3.00162 D33 -2.73878 0.00033 0.00000 0.02437 0.02445 -2.71433 D34 0.80150 0.00025 0.00000 0.02124 0.02131 0.82281 D35 1.52270 -0.00001 0.00000 0.02586 0.02587 1.54857 D36 -1.22021 -0.00009 0.00000 0.02273 0.02272 -1.19748 D37 -1.57141 0.00018 0.00000 -0.01666 -0.01651 -1.58792 D38 0.62018 -0.00012 0.00000 -0.01664 -0.01663 0.60355 D39 2.64177 0.00028 0.00000 -0.01276 -0.01268 2.62908 D40 -0.34650 -0.00100 0.00000 0.03670 0.03668 -0.30981 D41 0.33165 -0.00089 0.00000 0.02048 0.02031 0.35196 D42 -0.14856 -0.00005 0.00000 -0.00926 -0.00926 -0.15783 D43 3.00055 -0.00002 0.00000 -0.01024 -0.01022 2.99033 D44 0.15328 0.00002 0.00000 0.00064 0.00063 0.15391 D45 -2.99554 -0.00014 0.00000 -0.00194 -0.00194 -2.99748 D46 0.00815 -0.00007 0.00000 -0.01487 -0.01490 -0.00675 D47 2.74901 0.00012 0.00000 -0.02733 -0.02734 2.72168 D48 -2.72621 0.00012 0.00000 -0.00714 -0.00723 -2.73344 D49 0.01465 0.00031 0.00000 -0.01960 -0.01967 -0.00502 D50 0.08343 0.00008 0.00000 0.01513 0.01515 0.09858 D51 -3.06661 0.00005 0.00000 0.01624 0.01624 -3.05037 D52 2.85188 -0.00033 0.00000 0.00491 0.00493 2.85681 D53 -0.29816 -0.00036 0.00000 0.00601 0.00602 -0.29214 D54 -1.26909 -0.00022 0.00000 -0.03645 -0.03647 -1.30556 D55 2.32363 0.00007 0.00000 -0.02688 -0.02694 2.29669 D56 -0.09682 0.00004 0.00000 0.00933 0.00935 -0.08747 D57 3.05289 0.00022 0.00000 0.01224 0.01224 3.06513 D58 -2.86945 0.00007 0.00000 0.02304 0.02305 -2.84640 D59 0.28025 0.00025 0.00000 0.02595 0.02595 0.30620 D60 1.28583 -0.00044 0.00000 -0.01155 -0.01168 1.27414 D61 -2.30032 -0.00037 0.00000 -0.02647 -0.02659 -2.32691 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.065590 0.001800 NO RMS Displacement 0.019915 0.001200 NO Predicted change in Energy=-8.562480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.795322 -0.663732 -0.732343 2 1 0 2.068777 -1.149154 -1.648377 3 6 0 1.779520 0.730771 -0.670328 4 1 0 2.043233 1.300880 -1.539296 5 6 0 1.187991 -1.376137 0.268828 6 1 0 1.047444 -2.434004 0.147306 7 6 0 1.216620 -0.854665 1.694170 8 6 0 1.165565 0.702429 1.760846 9 6 0 1.151205 1.340788 0.384227 10 1 0 0.982634 2.401033 0.349313 11 1 0 0.417559 -1.292284 2.276094 12 1 0 2.150058 -1.193215 2.131030 13 1 0 0.319606 1.040683 2.344440 14 1 0 2.055598 1.059407 2.268790 15 8 0 -0.789790 0.042952 -2.269864 16 6 0 -0.903886 -0.716667 -0.104642 17 6 0 -0.930223 0.653278 -0.058506 18 6 0 -0.897944 -1.130965 -1.526269 19 8 0 -0.959424 -2.207945 -2.032681 20 6 0 -0.932520 1.161312 -1.448943 21 8 0 -1.019589 2.267557 -1.883533 22 1 0 -1.288212 1.258762 0.741157 23 1 0 -1.233222 -1.389028 0.653319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072162 0.000000 3 C 1.395970 2.138777 0.000000 4 H 2.138301 2.452594 1.072228 0.000000 5 C 1.370662 2.122022 2.381382 3.341731 0.000000 6 H 2.113520 2.432784 3.349666 4.217295 1.074060 7 C 2.501863 3.462010 2.901950 3.973030 1.518009 8 C 2.911869 3.983334 2.507659 3.466898 2.558721 9 C 2.383215 3.342638 1.370762 2.120671 2.719623 10 H 3.350108 4.215958 2.112930 2.429414 3.783604 11 H 3.368086 4.260103 3.824800 4.891269 2.151677 12 H 2.933444 3.780538 3.418571 4.438830 2.104003 13 H 3.814362 4.878276 3.363959 4.256994 3.302011 14 H 3.470410 4.496900 2.970292 3.815754 3.268709 15 O 3.089689 3.158920 3.103702 3.184672 3.517156 16 C 2.771738 3.377409 3.100926 3.848927 2.224933 17 C 3.101155 3.843235 2.779035 3.384312 2.951695 18 C 2.846455 2.969289 3.371573 3.816355 2.762898 19 O 3.415273 3.230902 4.241918 4.644484 3.255801 20 C 3.359378 3.792864 2.854254 2.980395 3.726385 21 O 4.223910 4.611640 3.415932 3.230147 4.773109 22 H 3.921143 4.772558 3.417900 4.037421 3.646555 23 H 3.408546 4.032188 3.914358 4.772664 2.451585 6 7 8 9 10 6 H 0.000000 7 C 2.217143 0.000000 8 C 3.529118 1.559357 0.000000 9 C 3.783643 2.557390 1.517494 0.000000 10 H 4.839689 3.530291 2.216110 1.074129 0.000000 11 H 2.496401 1.081039 2.191774 3.324224 4.203853 12 H 2.586596 1.084790 2.167886 3.235769 4.178039 13 H 4.174997 2.195411 1.081963 2.150362 2.504134 14 H 4.209630 2.167428 1.085173 2.109189 2.575966 15 O 3.918348 4.532655 4.528239 3.534974 3.944885 16 C 2.611592 2.784118 3.126740 2.948815 3.672204 17 C 3.672171 3.155107 2.775749 2.236297 2.622972 18 C 2.878072 3.862506 4.292380 3.736117 4.419207 19 O 2.971694 4.522825 5.232275 4.784318 5.539689 20 C 4.403926 4.308378 3.862030 2.781121 2.904901 21 O 5.522826 5.248701 4.528358 3.273222 3.002052 22 H 4.409588 3.413062 2.714828 2.466755 2.571977 23 H 2.559192 2.714892 3.369716 3.634528 4.400795 11 12 13 14 15 11 H 0.000000 12 H 1.741382 0.000000 13 H 2.336023 2.895928 0.000000 14 H 2.865952 2.258806 1.737740 0.000000 15 O 4.889405 5.434950 4.849539 5.452412 0.000000 16 C 2.783065 3.814695 3.253185 4.188814 2.297439 17 C 3.324467 4.206154 2.736111 3.807410 2.298330 18 C 4.026727 4.761305 4.602268 5.284279 1.393812 19 O 4.615198 5.294813 5.598990 6.186161 2.269706 20 C 4.660337 5.278474 3.996514 4.770825 1.394637 21 O 5.660420 6.175785 4.601567 5.306429 2.269565 22 H 3.431256 4.445856 2.281042 3.681639 3.285249 23 H 2.316858 3.697101 3.342852 4.406917 3.285148 16 17 18 19 20 16 C 0.000000 17 C 1.370975 0.000000 18 C 1.480778 2.310605 0.000000 19 O 2.438099 3.476322 1.191687 0.000000 20 C 2.309712 1.480344 2.293841 3.419556 0.000000 21 O 3.476124 2.438156 3.419413 4.478390 1.191733 22 H 2.182980 1.065001 3.317277 4.452003 2.220934 23 H 1.065380 2.183922 2.220273 2.821380 3.318758 21 22 23 21 O 0.000000 22 H 2.824681 0.000000 23 H 4.455544 2.649817 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814848 -0.689934 1.436955 2 1 0 -0.268464 -1.212257 2.197333 3 6 0 -0.825484 0.705989 1.432855 4 1 0 -0.288609 1.240248 2.191807 5 6 0 -1.248656 -1.356844 0.320821 6 1 0 -1.088309 -2.416432 0.248935 7 6 0 -2.381783 -0.783983 -0.511169 8 6 0 -2.371165 0.775061 -0.540581 9 6 0 -1.261417 1.362733 0.311411 10 1 0 -1.108767 2.423193 0.234760 11 1 0 -2.361212 -1.189045 -1.513240 12 1 0 -3.305681 -1.119037 -0.051909 13 1 0 -2.307227 1.145981 -1.554964 14 1 0 -3.310340 1.138198 -0.136005 15 8 0 1.998012 -0.004749 0.357827 16 6 0 0.341285 -0.682963 -1.082140 17 6 0 0.349144 0.687985 -1.085668 18 6 0 1.452506 -1.149069 -0.221540 19 8 0 1.868177 -2.242925 0.003884 20 6 0 1.459741 1.144760 -0.220019 21 8 0 1.879248 2.235441 0.013772 22 1 0 -0.051036 1.327172 -1.837680 23 1 0 -0.069782 -1.322562 -1.828447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366067 0.8942346 0.6723674 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6207194952 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003147 0.000285 0.000834 Ang= 0.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610322658 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0019 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 0.000108502 0.000194367 0.000006515 2 1 -0.000047344 0.000012877 -0.000011775 3 6 -0.000113820 0.000162153 -0.000097734 4 1 0.000012451 0.000019833 0.000044575 5 6 0.000638414 -0.000236383 0.000203564 6 1 -0.000318382 0.000049108 -0.000122945 7 6 -0.000303753 0.000310918 -0.000628093 8 6 0.000171895 0.000338076 0.000465618 9 6 -0.000146769 0.000294767 -0.000116731 10 1 -0.000228470 -0.000066611 -0.000027752 11 1 -0.000034897 -0.000467849 0.000410821 12 1 -0.000160223 -0.000145633 0.000344170 13 1 0.000242538 -0.000207290 0.000044237 14 1 0.000082555 0.000061546 -0.000390286 15 8 -0.000355608 0.000081300 -0.000155283 16 6 -0.000190224 0.000020702 0.000430158 17 6 0.000494877 -0.001019339 -0.000070608 18 6 -0.000282637 0.000154052 0.000165379 19 8 0.000376621 -0.000080042 -0.000062979 20 6 0.000288940 0.000168398 -0.000045695 21 8 0.000029306 -0.000082724 0.000034626 22 1 0.000199826 0.000205500 -0.000150438 23 1 -0.000463796 0.000232276 -0.000269342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019339 RMS 0.000274307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993334 RMS 0.000223148 Search for a saddle point. Step number 23 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 19 20 21 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 --- -0.27993 0.00201 0.00821 0.01408 0.01683 Eigenvalues --- 0.01889 0.02142 0.02185 0.02382 0.02894 Eigenvalues --- 0.03134 0.03270 0.03409 0.03530 0.04476 Eigenvalues --- 0.05437 0.05985 0.06160 0.06755 0.07304 Eigenvalues --- 0.07976 0.08122 0.09093 0.10526 0.11317 Eigenvalues --- 0.12656 0.12702 0.14087 0.14499 0.14518 Eigenvalues --- 0.17074 0.18437 0.20507 0.20749 0.23095 Eigenvalues --- 0.23424 0.23722 0.25157 0.26955 0.28654 Eigenvalues --- 0.29021 0.29275 0.31407 0.33487 0.36039 Eigenvalues --- 0.36140 0.36809 0.36986 0.37567 0.38755 Eigenvalues --- 0.39676 0.39832 0.39834 0.39927 0.40089 Eigenvalues --- 0.45947 0.48600 0.51245 0.53536 0.56553 Eigenvalues --- 0.88969 1.01858 1.03706 Eigenvectors required to have negative eigenvalues: A26 A25 R2 R19 R3 1 -0.29909 -0.29301 -0.21261 0.20462 0.18417 D48 D9 D28 R5 D38 1 0.18011 0.17919 0.17677 0.17427 -0.17401 RFO step: Lambda0=3.262773318D-07 Lambda=-7.34770389D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00674473 RMS(Int)= 0.00003759 Iteration 2 RMS(Cart)= 0.00005907 RMS(Int)= 0.00001142 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02609 -0.00001 0.00000 0.00002 0.00002 2.02611 R2 2.63800 0.00011 0.00000 0.00086 0.00086 2.63886 R3 2.59018 0.00027 0.00000 -0.00040 -0.00039 2.58978 R4 2.02622 -0.00002 0.00000 -0.00005 -0.00005 2.02617 R5 2.59036 -0.00011 0.00000 0.00027 0.00027 2.59063 R6 2.02968 0.00001 0.00000 -0.00017 -0.00017 2.02951 R7 2.86862 0.00006 0.00000 -0.00129 -0.00128 2.86734 R8 2.94676 0.00030 0.00000 0.00207 0.00206 2.94882 R9 2.04287 0.00059 0.00000 0.00134 0.00134 2.04421 R10 2.04996 0.00005 0.00000 0.00057 0.00057 2.05053 R11 2.86765 0.00013 0.00000 0.00089 0.00089 2.86854 R12 2.04461 -0.00053 0.00000 -0.00061 -0.00062 2.04400 R13 2.05068 -0.00009 0.00000 -0.00072 -0.00072 2.04996 R14 2.02981 -0.00003 0.00000 -0.00011 -0.00011 2.02970 R15 4.37823 0.00019 0.00000 0.02777 0.02777 4.40600 R16 4.31055 -0.00018 0.00000 0.02203 0.02203 4.33257 R17 2.63392 0.00006 0.00000 0.00129 0.00129 2.63522 R18 2.63548 -0.00012 0.00000 -0.00188 -0.00188 2.63360 R19 2.59077 -0.00046 0.00000 -0.00225 -0.00224 2.58853 R20 2.79826 0.00005 0.00000 -0.00023 -0.00023 2.79803 R21 2.01328 -0.00030 0.00000 -0.00033 -0.00033 2.01295 R22 2.79744 0.00006 0.00000 0.00170 0.00171 2.79915 R23 2.01256 0.00017 0.00000 0.00019 0.00019 2.01275 R24 2.25196 0.00008 0.00000 0.00015 0.00015 2.25212 R25 2.25205 -0.00009 0.00000 -0.00011 -0.00011 2.25194 A1 2.08647 -0.00009 0.00000 -0.00101 -0.00101 2.08545 A2 2.09643 -0.00005 0.00000 -0.00052 -0.00053 2.09590 A3 2.07344 0.00011 0.00000 0.00084 0.00084 2.07428 A4 2.08559 0.00005 0.00000 0.00016 0.00017 2.08576 A5 2.07592 -0.00002 0.00000 -0.00041 -0.00041 2.07551 A6 2.09393 -0.00002 0.00000 0.00003 0.00004 2.09397 A7 2.07974 0.00002 0.00000 0.00132 0.00129 2.08103 A8 2.09317 0.00003 0.00000 0.00032 0.00031 2.09348 A9 2.03426 0.00005 0.00000 0.00302 0.00299 2.03725 A10 1.96336 -0.00023 0.00000 -0.00003 -0.00004 1.96332 A11 1.93097 0.00016 0.00000 0.00229 0.00229 1.93326 A12 1.86205 0.00015 0.00000 0.00069 0.00068 1.86273 A13 1.93586 0.00011 0.00000 0.00242 0.00241 1.93827 A14 1.89926 -0.00002 0.00000 -0.00057 -0.00055 1.89871 A15 1.86807 -0.00017 0.00000 -0.00523 -0.00522 1.86285 A16 1.96230 0.00023 0.00000 0.00013 0.00012 1.96242 A17 1.93996 0.00000 0.00000 -0.00295 -0.00296 1.93700 A18 1.89826 0.00009 0.00000 0.00163 0.00165 1.89991 A19 1.92879 -0.00034 0.00000 0.00205 0.00206 1.93085 A20 1.86921 -0.00011 0.00000 -0.00327 -0.00327 1.86594 A21 1.86080 0.00012 0.00000 0.00253 0.00254 1.86334 A22 2.10175 -0.00011 0.00000 -0.00252 -0.00253 2.09922 A23 2.07853 0.00005 0.00000 0.00028 0.00029 2.07881 A24 2.03331 0.00007 0.00000 0.00070 0.00070 2.03401 A25 1.73810 -0.00013 0.00000 -0.00028 -0.00030 1.73780 A26 1.77408 -0.00099 0.00000 -0.00990 -0.00994 1.76414 A27 1.93202 -0.00013 0.00000 0.00002 0.00000 1.93202 A28 1.88805 -0.00014 0.00000 -0.00026 -0.00027 1.88778 A29 2.21523 0.00026 0.00000 0.00186 0.00187 2.21710 A30 2.10330 -0.00008 0.00000 -0.00064 -0.00063 2.10267 A31 1.88741 0.00021 0.00000 0.00078 0.00077 1.88818 A32 2.21408 -0.00007 0.00000 0.00394 0.00393 2.21802 A33 2.10554 -0.00019 0.00000 -0.00542 -0.00541 2.10013 A34 1.85132 0.00013 0.00000 0.00105 0.00103 1.85235 A35 2.13940 -0.00011 0.00000 -0.00132 -0.00132 2.13808 A36 2.29245 -0.00002 0.00000 0.00025 0.00026 2.29271 A37 1.85201 -0.00004 0.00000 0.00010 0.00009 1.85210 A38 2.13791 0.00002 0.00000 0.00112 0.00113 2.13904 A39 2.29322 0.00002 0.00000 -0.00122 -0.00121 2.29201 A40 1.80953 0.00031 0.00000 -0.00118 -0.00122 1.80830 A41 1.82524 -0.00058 0.00000 -0.00509 -0.00510 1.82013 D1 -0.00232 -0.00008 0.00000 -0.00339 -0.00339 -0.00570 D2 2.88846 -0.00006 0.00000 -0.00431 -0.00431 2.88415 D3 -2.89739 0.00005 0.00000 -0.00018 -0.00018 -2.89757 D4 -0.00661 0.00006 0.00000 -0.00111 -0.00110 -0.00772 D5 0.06663 -0.00015 0.00000 -0.00892 -0.00891 0.05772 D6 2.78542 0.00009 0.00000 0.00411 0.00411 2.78953 D7 2.96026 -0.00028 0.00000 -0.01221 -0.01221 2.94805 D8 -0.60414 -0.00004 0.00000 0.00082 0.00081 -0.60332 D9 0.59471 -0.00004 0.00000 0.00441 0.00441 0.59913 D10 -2.95252 -0.00001 0.00000 0.00031 0.00031 -2.95220 D11 -2.79892 -0.00001 0.00000 0.00350 0.00350 -2.79541 D12 -0.06296 0.00002 0.00000 -0.00060 -0.00060 -0.06356 D13 0.59273 -0.00022 0.00000 -0.00483 -0.00483 0.58790 D14 2.76860 -0.00013 0.00000 0.00008 0.00007 2.76867 D15 -1.48857 -0.00016 0.00000 -0.00456 -0.00457 -1.49314 D16 -2.96101 0.00001 0.00000 0.00749 0.00750 -2.95351 D17 -0.78513 0.00010 0.00000 0.01239 0.01239 -0.77274 D18 1.24087 0.00007 0.00000 0.00776 0.00776 1.24863 D19 -0.03727 0.00025 0.00000 0.00771 0.00771 -0.02957 D20 2.13539 -0.00002 0.00000 0.00825 0.00824 2.14363 D21 -2.10434 0.00019 0.00000 0.01062 0.01062 -2.09372 D22 -2.21046 0.00013 0.00000 0.00286 0.00287 -2.20759 D23 -0.03779 -0.00014 0.00000 0.00340 0.00340 -0.03439 D24 2.00566 0.00006 0.00000 0.00577 0.00578 2.01144 D25 2.02220 0.00029 0.00000 0.00817 0.00817 2.03037 D26 -2.08832 0.00002 0.00000 0.00871 0.00870 -2.07962 D27 -0.04487 0.00022 0.00000 0.01108 0.01108 -0.03379 D28 -0.63273 0.00036 0.00000 -0.00952 -0.00955 -0.64228 D29 1.55871 0.00026 0.00000 -0.00609 -0.00612 1.55259 D30 -2.65499 0.00019 0.00000 -0.00857 -0.00859 -2.66358 D31 -0.53551 -0.00019 0.00000 -0.00797 -0.00798 -0.54349 D32 3.00162 -0.00022 0.00000 -0.00390 -0.00391 2.99771 D33 -2.71433 -0.00011 0.00000 -0.00576 -0.00575 -2.72008 D34 0.82281 -0.00014 0.00000 -0.00170 -0.00169 0.82112 D35 1.54857 -0.00001 0.00000 -0.00800 -0.00799 1.54058 D36 -1.19748 -0.00004 0.00000 -0.00393 -0.00393 -1.20141 D37 -1.58792 0.00007 0.00000 -0.01072 -0.01068 -1.59861 D38 0.60355 0.00013 0.00000 -0.01120 -0.01118 0.59237 D39 2.62908 -0.00012 0.00000 -0.01260 -0.01257 2.61652 D40 -0.30981 0.00094 0.00000 0.01204 0.01203 -0.29778 D41 0.35196 0.00085 0.00000 0.01750 0.01750 0.36945 D42 -0.15783 0.00014 0.00000 0.01085 0.01085 -0.14698 D43 2.99033 0.00028 0.00000 0.01368 0.01368 3.00401 D44 0.15391 -0.00012 0.00000 -0.00767 -0.00767 0.14624 D45 -2.99748 -0.00005 0.00000 -0.00689 -0.00689 -3.00437 D46 -0.00675 0.00006 0.00000 0.00558 0.00558 -0.00117 D47 2.72168 -0.00010 0.00000 0.00229 0.00229 2.72397 D48 -2.73344 -0.00001 0.00000 0.00335 0.00334 -2.73010 D49 -0.00502 -0.00017 0.00000 0.00006 0.00006 -0.00496 D50 0.09858 -0.00012 0.00000 -0.01011 -0.01012 0.08847 D51 -3.05037 -0.00028 0.00000 -0.01330 -0.01331 -3.06368 D52 2.85681 0.00005 0.00000 -0.00736 -0.00736 2.84946 D53 -0.29214 -0.00011 0.00000 -0.01055 -0.01055 -0.30269 D54 -1.30556 -0.00005 0.00000 -0.00618 -0.00616 -1.31172 D55 2.29669 -0.00014 0.00000 -0.00884 -0.00882 2.28787 D56 -0.08747 0.00002 0.00000 0.00087 0.00087 -0.08660 D57 3.06513 -0.00006 0.00000 -0.00003 -0.00002 3.06511 D58 -2.84640 0.00014 0.00000 0.00141 0.00140 -2.84500 D59 0.30620 0.00006 0.00000 0.00052 0.00051 0.30671 D60 1.27414 0.00031 0.00000 -0.00467 -0.00469 1.26945 D61 -2.32691 0.00022 0.00000 -0.00667 -0.00669 -2.33360 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.026269 0.001800 NO RMS Displacement 0.006771 0.001200 NO Predicted change in Energy=-3.683394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.796700 -0.660790 -0.731176 2 1 0 2.068785 -1.143666 -1.648973 3 6 0 1.775135 0.734057 -0.668448 4 1 0 2.035978 1.305817 -1.537163 5 6 0 1.193451 -1.377077 0.269407 6 1 0 1.046871 -2.433480 0.143176 7 6 0 1.219531 -0.857283 1.694689 8 6 0 1.167242 0.700795 1.762874 9 6 0 1.143713 1.340512 0.386492 10 1 0 0.970188 2.399930 0.352566 11 1 0 0.423104 -1.298778 2.278611 12 1 0 2.152744 -1.195161 2.133295 13 1 0 0.324267 1.034591 2.352714 14 1 0 2.060557 1.060048 2.262571 15 8 0 -0.794074 0.038954 -2.272143 16 6 0 -0.911192 -0.714998 -0.103692 17 6 0 -0.927201 0.654053 -0.061624 18 6 0 -0.901442 -1.133009 -1.524082 19 8 0 -0.956831 -2.211577 -2.028004 20 6 0 -0.926606 1.159370 -1.454013 21 8 0 -1.005759 2.265760 -1.889595 22 1 0 -1.281715 1.268055 0.733211 23 1 0 -1.247123 -1.384065 0.654046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072171 0.000000 3 C 1.396424 2.138575 0.000000 4 H 2.138788 2.452253 1.072201 0.000000 5 C 1.370453 2.121526 2.382187 3.342374 0.000000 6 H 2.114040 2.433049 3.349984 4.217134 1.073968 7 C 2.501311 3.461694 2.902666 3.973721 1.517331 8 C 2.910398 3.981898 2.506384 3.465688 2.559039 9 C 2.383439 3.342157 1.370904 2.120799 2.720564 10 H 3.350467 4.215466 2.113183 2.429829 3.784514 11 H 3.369364 4.261249 3.826952 4.893405 2.153246 12 H 2.935560 3.783550 3.422605 4.443060 2.104142 13 H 3.814807 4.878693 3.364930 4.258481 3.303299 14 H 3.463153 4.489610 2.962871 3.807753 3.265601 15 O 3.094565 3.159572 3.107386 3.186587 3.523474 16 C 2.780172 3.384067 3.104040 3.850239 2.237648 17 C 3.097863 3.837630 2.770787 3.373788 2.955035 18 C 2.851607 2.972871 3.373739 3.817916 2.768528 19 O 3.415938 3.230859 4.241319 4.644339 3.255487 20 C 3.354382 3.783432 2.845595 2.967367 3.728053 21 O 4.214310 4.597272 3.401572 3.209028 4.771590 22 H 3.916825 4.766241 3.405017 4.020337 3.652161 23 H 3.421524 4.044371 3.920392 4.776569 2.470707 6 7 8 9 10 6 H 0.000000 7 C 2.218423 0.000000 8 C 3.530098 1.560446 0.000000 9 C 3.783067 2.558795 1.517965 0.000000 10 H 4.838551 3.531700 2.216948 1.074071 0.000000 11 H 2.497342 1.081748 2.194999 3.326446 4.205876 12 H 2.591710 1.085092 2.168657 3.240231 4.182596 13 H 4.175132 2.194010 1.081637 2.152001 2.506383 14 H 4.210004 2.169326 1.084791 2.106878 2.575326 15 O 3.916091 4.538017 4.534992 3.537995 3.946635 16 C 2.616894 2.791845 3.131841 2.947548 3.667498 17 C 3.670390 3.158675 2.778069 2.227268 2.611461 18 C 2.875221 3.864587 4.294924 3.735139 4.416613 19 O 2.962783 4.519856 5.231094 4.781151 5.535929 20 C 4.399341 4.311278 3.865598 2.776057 2.898369 21 O 5.516186 5.249039 4.528971 3.264489 2.991598 22 H 4.412688 3.420195 2.716502 2.451157 2.548941 23 H 2.573843 2.728519 3.377173 3.634694 4.396132 11 12 13 14 15 11 H 0.000000 12 H 1.738824 0.000000 13 H 2.336636 2.891931 0.000000 14 H 2.871510 2.260791 1.738814 0.000000 15 O 4.896980 5.441935 4.861201 5.454831 0.000000 16 C 2.792224 3.823921 3.259041 4.193004 2.298768 17 C 3.333702 4.209908 2.745908 3.807021 2.298361 18 C 4.030183 4.765325 4.607646 5.284097 1.394496 19 O 4.613497 5.293294 5.600848 6.182005 2.269577 20 C 4.668693 5.281571 4.008918 4.769277 1.393641 21 O 5.667585 6.175578 4.613235 5.300615 2.269321 22 H 3.447216 4.452323 2.292700 3.681438 3.283388 23 H 2.331554 3.712540 3.347332 4.416082 3.285242 16 17 18 19 20 16 C 0.000000 17 C 1.369791 0.000000 18 C 1.480654 2.309337 0.000000 19 O 2.438197 3.475537 1.191769 0.000000 20 C 2.310165 1.481247 2.293589 3.419600 0.000000 21 O 3.476106 2.438289 3.419958 4.479742 1.191677 22 H 2.184078 1.065102 3.317392 4.453953 2.218528 23 H 1.065208 2.183680 2.219632 2.821779 3.318992 21 22 23 21 O 0.000000 22 H 2.819695 0.000000 23 H 4.455288 2.653527 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814249 -0.681490 1.440093 2 1 0 -0.264527 -1.198461 2.201734 3 6 0 -0.822429 0.714840 1.426151 4 1 0 -0.283295 1.253627 2.180246 5 6 0 -1.251195 -1.356390 0.330260 6 1 0 -1.083102 -2.414795 0.260036 7 6 0 -2.383903 -0.788492 -0.504461 8 6 0 -2.374303 0.771492 -0.541192 9 6 0 -1.258353 1.363998 0.300122 10 1 0 -1.103943 2.423502 0.215050 11 1 0 -2.367595 -1.200874 -1.504388 12 1 0 -3.308386 -1.121540 -0.044208 13 1 0 -2.318509 1.134619 -1.558524 14 1 0 -3.308587 1.137656 -0.129114 15 8 0 2.003180 -0.006054 0.352797 16 6 0 0.344471 -0.684075 -1.087102 17 6 0 0.348712 0.685707 -1.084793 18 6 0 1.453458 -1.150488 -0.224001 19 8 0 1.864055 -2.244971 0.008014 20 6 0 1.459847 1.143085 -0.218608 21 8 0 1.875170 2.234747 0.017772 22 1 0 -0.050691 1.330433 -1.832622 23 1 0 -0.062936 -1.323064 -1.835687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367639 0.8942644 0.6720888 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5569801720 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001281 -0.000257 0.000059 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610348159 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0019 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 -0.000289856 -0.000167486 -0.000012069 2 1 -0.000004497 -0.000003432 -0.000004367 3 6 0.000059879 0.000038915 0.000148807 4 1 -0.000022730 -0.000009773 -0.000018561 5 6 0.000153390 0.000001182 -0.000197916 6 1 0.000127493 -0.000012745 0.000052299 7 6 -0.000032121 0.000076541 0.000138334 8 6 -0.000268467 -0.000237778 -0.000137364 9 6 0.000433599 0.000059280 -0.000066734 10 1 -0.000106434 -0.000002062 0.000003698 11 1 -0.000125660 0.000068603 -0.000216791 12 1 -0.000027471 0.000040980 0.000016974 13 1 0.000066054 0.000222275 0.000080088 14 1 0.000119950 -0.000132000 0.000038425 15 8 -0.000024606 -0.000062330 -0.000013947 16 6 -0.000029622 -0.000025599 -0.000181572 17 6 -0.000293237 0.000437041 0.000076027 18 6 0.000136981 -0.000062436 -0.000006114 19 8 0.000000113 0.000026773 0.000034918 20 6 0.000025177 -0.000157758 0.000076131 21 8 0.000030620 0.000034997 -0.000003692 22 1 -0.000153279 -0.000255404 0.000104423 23 1 0.000224724 0.000122215 0.000089002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437041 RMS 0.000138308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395948 RMS 0.000095872 Search for a saddle point. Step number 24 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 19 20 21 22 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 --- -0.27652 0.00288 0.00739 0.01469 0.01700 Eigenvalues --- 0.01802 0.02146 0.02201 0.02524 0.02974 Eigenvalues --- 0.03094 0.03268 0.03416 0.03541 0.04486 Eigenvalues --- 0.05380 0.05952 0.06179 0.06744 0.07297 Eigenvalues --- 0.07936 0.08111 0.09082 0.10440 0.11294 Eigenvalues --- 0.12623 0.12680 0.14087 0.14482 0.14520 Eigenvalues --- 0.17080 0.18553 0.20509 0.20753 0.22958 Eigenvalues --- 0.23409 0.23747 0.25187 0.26968 0.28665 Eigenvalues --- 0.29018 0.29302 0.31402 0.33469 0.36032 Eigenvalues --- 0.36123 0.36838 0.36977 0.37576 0.38769 Eigenvalues --- 0.39678 0.39832 0.39836 0.39927 0.40090 Eigenvalues --- 0.45924 0.48621 0.51225 0.53540 0.56692 Eigenvalues --- 0.88955 1.01860 1.03703 Eigenvectors required to have negative eigenvalues: A26 A25 R2 R19 R3 1 -0.30152 -0.29289 -0.21392 0.20621 0.18464 D9 D48 R5 D28 D38 1 0.17845 0.17799 0.17508 0.17377 -0.16547 RFO step: Lambda0=5.079235252D-07 Lambda=-1.49937551D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00617587 RMS(Int)= 0.00002663 Iteration 2 RMS(Cart)= 0.00005478 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02611 0.00000 0.00000 0.00001 0.00001 2.02612 R2 2.63886 0.00007 0.00000 -0.00025 -0.00025 2.63861 R3 2.58978 -0.00019 0.00000 0.00021 0.00021 2.58999 R4 2.02617 0.00000 0.00000 -0.00001 -0.00001 2.02616 R5 2.59063 -0.00004 0.00000 -0.00006 -0.00006 2.59057 R6 2.02951 -0.00001 0.00000 0.00006 0.00006 2.02957 R7 2.86734 0.00009 0.00000 0.00072 0.00072 2.86806 R8 2.94882 -0.00018 0.00000 -0.00058 -0.00058 2.94823 R9 2.04421 -0.00011 0.00000 -0.00023 -0.00023 2.04398 R10 2.05053 -0.00003 0.00000 -0.00016 -0.00016 2.05037 R11 2.86854 0.00004 0.00000 -0.00025 -0.00025 2.86829 R12 2.04400 0.00023 0.00000 0.00022 0.00022 2.04422 R13 2.04996 0.00007 0.00000 0.00031 0.00031 2.05027 R14 2.02970 0.00002 0.00000 0.00001 0.00001 2.02972 R15 4.40600 -0.00020 0.00000 -0.00933 -0.00933 4.39667 R16 4.33257 0.00012 0.00000 -0.00208 -0.00207 4.33050 R17 2.63522 -0.00007 0.00000 -0.00039 -0.00039 2.63483 R18 2.63360 0.00007 0.00000 0.00064 0.00064 2.63424 R19 2.58853 0.00008 0.00000 0.00080 0.00080 2.58933 R20 2.79803 -0.00007 0.00000 -0.00005 -0.00005 2.79798 R21 2.01295 -0.00008 0.00000 -0.00034 -0.00034 2.01261 R22 2.79915 -0.00004 0.00000 -0.00046 -0.00046 2.79870 R23 2.01275 -0.00009 0.00000 -0.00031 -0.00031 2.01244 R24 2.25212 -0.00004 0.00000 -0.00006 -0.00006 2.25206 R25 2.25194 0.00003 0.00000 0.00007 0.00007 2.25201 A1 2.08545 0.00003 0.00000 0.00031 0.00031 2.08577 A2 2.09590 0.00000 0.00000 -0.00024 -0.00024 2.09566 A3 2.07428 -0.00002 0.00000 0.00022 0.00022 2.07450 A4 2.08576 -0.00002 0.00000 -0.00002 -0.00002 2.08574 A5 2.07551 0.00001 0.00000 -0.00032 -0.00032 2.07519 A6 2.09397 0.00000 0.00000 0.00034 0.00034 2.09431 A7 2.08103 -0.00001 0.00000 -0.00062 -0.00062 2.08040 A8 2.09348 0.00003 0.00000 0.00102 0.00102 2.09450 A9 2.03725 -0.00002 0.00000 -0.00126 -0.00126 2.03599 A10 1.96332 0.00006 0.00000 -0.00027 -0.00028 1.96304 A11 1.93326 -0.00003 0.00000 -0.00075 -0.00075 1.93251 A12 1.86273 -0.00003 0.00000 0.00057 0.00057 1.86330 A13 1.93827 0.00000 0.00000 0.00035 0.00035 1.93861 A14 1.89871 -0.00002 0.00000 -0.00016 -0.00015 1.89856 A15 1.86285 0.00002 0.00000 0.00031 0.00031 1.86315 A16 1.96242 -0.00003 0.00000 0.00036 0.00035 1.96277 A17 1.93700 -0.00006 0.00000 0.00225 0.00225 1.93926 A18 1.89991 -0.00008 0.00000 -0.00143 -0.00142 1.89849 A19 1.93085 0.00016 0.00000 -0.00016 -0.00016 1.93069 A20 1.86594 0.00000 0.00000 -0.00050 -0.00050 1.86543 A21 1.86334 0.00001 0.00000 -0.00073 -0.00073 1.86261 A22 2.09922 0.00002 0.00000 -0.00011 -0.00012 2.09911 A23 2.07881 0.00003 0.00000 0.00036 0.00036 2.07917 A24 2.03401 -0.00002 0.00000 -0.00003 -0.00003 2.03398 A25 1.73780 0.00004 0.00000 0.00243 0.00242 1.74022 A26 1.76414 0.00040 0.00000 -0.00184 -0.00186 1.76228 A27 1.93202 0.00000 0.00000 -0.00005 -0.00005 1.93197 A28 1.88778 0.00015 0.00000 0.00031 0.00031 1.88809 A29 2.21710 -0.00015 0.00000 -0.00014 -0.00015 2.21695 A30 2.10267 0.00000 0.00000 -0.00052 -0.00052 2.10216 A31 1.88818 -0.00017 0.00000 -0.00050 -0.00050 1.88769 A32 2.21802 0.00003 0.00000 -0.00095 -0.00096 2.21706 A33 2.10013 0.00017 0.00000 0.00180 0.00181 2.10194 A34 1.85235 -0.00006 0.00000 -0.00027 -0.00027 1.85208 A35 2.13808 0.00005 0.00000 0.00038 0.00038 2.13847 A36 2.29271 0.00001 0.00000 -0.00010 -0.00010 2.29261 A37 1.85210 0.00008 0.00000 0.00008 0.00008 1.85218 A38 2.13904 -0.00003 0.00000 -0.00036 -0.00036 2.13868 A39 2.29201 -0.00005 0.00000 0.00027 0.00027 2.29228 A40 1.80830 -0.00020 0.00000 0.00416 0.00413 1.81244 A41 1.82013 0.00019 0.00000 -0.00181 -0.00183 1.81830 D1 -0.00570 0.00005 0.00000 0.00260 0.00260 -0.00310 D2 2.88415 0.00002 0.00000 0.00266 0.00266 2.88681 D3 -2.89757 -0.00004 0.00000 0.00134 0.00134 -2.89623 D4 -0.00772 -0.00006 0.00000 0.00140 0.00140 -0.00632 D5 0.05772 0.00004 0.00000 0.00258 0.00258 0.06030 D6 2.78953 0.00003 0.00000 -0.00006 -0.00006 2.78947 D7 2.94805 0.00013 0.00000 0.00393 0.00393 2.95199 D8 -0.60332 0.00012 0.00000 0.00129 0.00129 -0.60203 D9 0.59913 -0.00003 0.00000 0.00000 0.00000 0.59913 D10 -2.95220 0.00005 0.00000 0.00060 0.00060 -2.95161 D11 -2.79541 -0.00006 0.00000 0.00001 0.00001 -2.79540 D12 -0.06356 0.00002 0.00000 0.00060 0.00060 -0.06296 D13 0.58790 -0.00003 0.00000 -0.00541 -0.00540 0.58250 D14 2.76867 -0.00001 0.00000 -0.00573 -0.00573 2.76294 D15 -1.49314 -0.00001 0.00000 -0.00543 -0.00543 -1.49857 D16 -2.95351 -0.00003 0.00000 -0.00786 -0.00785 -2.96136 D17 -0.77274 -0.00001 0.00000 -0.00818 -0.00818 -0.78092 D18 1.24863 -0.00002 0.00000 -0.00788 -0.00788 1.24076 D19 -0.02957 -0.00005 0.00000 0.00627 0.00627 -0.02329 D20 2.14363 0.00010 0.00000 0.00806 0.00805 2.15169 D21 -2.09372 0.00002 0.00000 0.00761 0.00761 -2.08611 D22 -2.20759 -0.00006 0.00000 0.00720 0.00720 -2.20039 D23 -0.03439 0.00009 0.00000 0.00899 0.00898 -0.02541 D24 2.01144 0.00001 0.00000 0.00854 0.00854 2.01998 D25 2.03037 -0.00007 0.00000 0.00672 0.00672 2.03709 D26 -2.07962 0.00008 0.00000 0.00851 0.00850 -2.07112 D27 -0.03379 0.00001 0.00000 0.00806 0.00806 -0.02573 D28 -0.64228 -0.00013 0.00000 0.00783 0.00781 -0.63447 D29 1.55259 -0.00008 0.00000 0.00717 0.00715 1.55974 D30 -2.66358 -0.00010 0.00000 0.00736 0.00735 -2.65624 D31 -0.54349 0.00010 0.00000 -0.00422 -0.00422 -0.54771 D32 2.99771 0.00001 0.00000 -0.00489 -0.00489 2.99282 D33 -2.72008 0.00008 0.00000 -0.00733 -0.00733 -2.72740 D34 0.82112 -0.00001 0.00000 -0.00799 -0.00799 0.81313 D35 1.54058 -0.00001 0.00000 -0.00609 -0.00609 1.53448 D36 -1.20141 -0.00011 0.00000 -0.00676 -0.00676 -1.20817 D37 -1.59861 0.00005 0.00000 0.00908 0.00910 -1.58951 D38 0.59237 0.00009 0.00000 0.01109 0.01110 0.60347 D39 2.61652 0.00017 0.00000 0.01000 0.01000 2.62652 D40 -0.29778 -0.00033 0.00000 -0.01248 -0.01248 -0.31026 D41 0.36945 -0.00039 0.00000 -0.01670 -0.01670 0.35276 D42 -0.14698 0.00002 0.00000 -0.00230 -0.00230 -0.14927 D43 3.00401 0.00000 0.00000 -0.00332 -0.00332 3.00069 D44 0.14624 -0.00001 0.00000 0.00277 0.00277 0.14901 D45 -3.00437 -0.00004 0.00000 0.00254 0.00254 -3.00183 D46 -0.00117 0.00000 0.00000 0.00073 0.00073 -0.00044 D47 2.72397 0.00012 0.00000 0.00211 0.00212 2.72609 D48 -2.73010 -0.00002 0.00000 0.00175 0.00175 -2.72834 D49 -0.00496 0.00010 0.00000 0.00313 0.00314 -0.00182 D50 0.08847 -0.00001 0.00000 0.00092 0.00092 0.08939 D51 -3.06368 0.00002 0.00000 0.00207 0.00207 -3.06161 D52 2.84946 -0.00004 0.00000 0.00006 0.00006 2.84952 D53 -0.30269 -0.00001 0.00000 0.00122 0.00122 -0.30148 D54 -1.31172 -0.00007 0.00000 0.00809 0.00812 -1.30360 D55 2.28787 -0.00011 0.00000 0.00905 0.00907 2.29693 D56 -0.08660 0.00001 0.00000 -0.00209 -0.00209 -0.08869 D57 3.06511 0.00005 0.00000 -0.00183 -0.00183 3.06329 D58 -2.84500 -0.00007 0.00000 -0.00264 -0.00264 -2.84764 D59 0.30671 -0.00003 0.00000 -0.00237 -0.00237 0.30434 D60 1.26945 0.00000 0.00000 0.00871 0.00871 1.27815 D61 -2.33360 0.00006 0.00000 0.00966 0.00966 -2.32395 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.018166 0.001800 NO RMS Displacement 0.006173 0.001200 NO Predicted change in Energy=-7.261713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.796482 -0.663465 -0.730207 2 1 0 2.070168 -1.148920 -1.646171 3 6 0 1.775256 0.731401 -0.670856 4 1 0 2.035668 1.300977 -1.541129 5 6 0 1.192369 -1.377491 0.271618 6 1 0 1.049285 -2.434780 0.148556 7 6 0 1.215283 -0.854815 1.696305 8 6 0 1.169166 0.703309 1.760744 9 6 0 1.144610 1.340138 0.383189 10 1 0 0.970441 2.399391 0.347206 11 1 0 0.414520 -1.291977 2.277324 12 1 0 2.145217 -1.195363 2.139577 13 1 0 0.330560 1.044125 2.353005 14 1 0 2.066376 1.059023 2.256335 15 8 0 -0.792076 0.045000 -2.271173 16 6 0 -0.908503 -0.718114 -0.106335 17 6 0 -0.928416 0.651108 -0.058221 18 6 0 -0.897411 -1.130262 -1.528402 19 8 0 -0.951532 -2.206818 -2.036674 20 6 0 -0.930129 1.161768 -1.448402 21 8 0 -1.014329 2.269389 -1.879982 22 1 0 -1.283297 1.259661 0.740413 23 1 0 -1.243387 -1.391231 0.648020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072176 0.000000 3 C 1.396290 2.138650 0.000000 4 H 2.138653 2.452391 1.072197 0.000000 5 C 1.370562 2.121484 2.382319 3.342364 0.000000 6 H 2.113784 2.432424 3.350100 4.217092 1.074000 7 C 2.502472 3.462582 2.903980 3.975104 1.517712 8 C 2.909714 3.981160 2.506155 3.465602 2.558860 9 C 2.383069 3.342211 1.370870 2.120971 2.720338 10 H 3.350262 4.215859 2.113378 2.430438 3.784152 11 H 3.368989 4.260921 3.825889 4.892046 2.152955 12 H 2.939420 3.786777 3.427509 4.448742 2.104842 13 H 3.817197 4.881506 3.365810 4.258832 3.307433 14 H 3.458214 4.483814 2.959820 3.805289 3.261839 15 O 3.094695 3.163624 3.102153 3.179084 3.525237 16 C 2.776535 3.380705 3.101989 3.847532 2.234119 17 C 3.099151 3.840988 2.773375 3.377445 2.953259 18 C 2.848170 2.969973 3.368133 3.809729 2.769183 19 O 3.411800 3.225262 4.234851 4.633957 3.257654 20 C 3.358823 3.792120 2.847613 2.970510 3.729786 21 O 4.221881 4.610166 3.407225 3.217938 4.774792 22 H 3.917420 4.768939 3.409616 4.027738 3.647364 23 H 3.416132 4.037533 3.918827 4.774156 2.464705 6 7 8 9 10 6 H 0.000000 7 C 2.217966 0.000000 8 C 3.530032 1.560137 0.000000 9 C 3.783404 2.558727 1.517832 0.000000 10 H 4.838893 3.531270 2.216816 1.074079 0.000000 11 H 2.498115 1.081626 2.194883 3.323975 4.202452 12 H 2.588704 1.085007 2.168212 3.242665 4.185086 13 H 4.180782 2.195441 1.081752 2.151855 2.503882 14 H 4.205219 2.168125 1.084956 2.106504 2.577292 15 O 3.923647 4.536523 4.531688 3.531823 3.937706 16 C 2.616265 2.789026 3.134188 2.948102 3.668101 17 C 3.671071 3.153032 2.776906 2.228685 2.612761 18 C 2.881593 3.864981 4.295486 3.731876 4.411941 19 O 2.971610 4.523067 5.233219 4.778121 5.531187 20 C 4.404941 4.307967 3.862103 2.773280 2.892764 21 O 5.522923 5.246108 4.524947 3.262893 2.986065 22 H 4.409096 3.409933 2.713886 2.455365 2.555960 23 H 2.568034 2.726115 3.383144 3.637725 4.400039 11 12 13 14 15 11 H 0.000000 12 H 1.738856 0.000000 13 H 2.338835 2.890300 0.000000 14 H 2.873372 2.258783 1.738570 0.000000 15 O 4.892056 5.442509 4.862262 5.449525 0.000000 16 C 2.785954 3.820614 3.269422 4.194083 2.298352 17 C 3.321721 4.205590 2.748362 3.806881 2.298503 18 C 4.028754 4.766119 4.615321 5.282162 1.394291 19 O 4.616667 5.296600 5.610854 6.180891 2.269604 20 C 4.659397 5.280853 4.006729 4.765992 1.393980 21 O 5.657573 6.176090 4.607405 5.297628 2.269435 22 H 3.428635 4.442917 2.291603 3.682199 3.284258 23 H 2.326615 3.707525 3.363814 4.420968 3.284529 16 17 18 19 20 16 C 0.000000 17 C 1.370212 0.000000 18 C 1.480629 2.309908 0.000000 19 O 2.438093 3.475997 1.191739 0.000000 20 C 2.309884 1.481006 2.293659 3.419633 0.000000 21 O 3.475945 2.438243 3.419782 4.479389 1.191712 22 H 2.183815 1.064938 3.317855 4.454072 2.219284 23 H 1.065029 2.183835 2.219147 2.820983 3.318271 21 22 23 21 O 0.000000 22 H 2.821057 0.000000 23 H 4.454594 2.652802 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815706 -0.690649 1.436299 2 1 0 -0.269032 -1.214172 2.195662 3 6 0 -0.819877 0.705625 1.430957 4 1 0 -0.278690 1.238188 2.187991 5 6 0 -1.253816 -1.357759 0.322089 6 1 0 -1.091558 -2.416837 0.247911 7 6 0 -2.383435 -0.781964 -0.512099 8 6 0 -2.372920 0.777975 -0.534657 9 6 0 -1.254811 1.362548 0.309097 10 1 0 -1.097212 2.422018 0.229522 11 1 0 -2.362554 -1.185592 -1.515376 12 1 0 -3.310023 -1.118497 -0.058866 13 1 0 -2.321171 1.152648 -1.548131 14 1 0 -3.306005 1.139574 -0.115456 15 8 0 2.001288 -0.004774 0.354055 16 6 0 0.344054 -0.683790 -1.086409 17 6 0 0.347420 0.686416 -1.084726 18 6 0 1.453163 -1.149524 -0.223141 19 8 0 1.865259 -2.243663 0.007681 20 6 0 1.458849 1.144125 -0.219506 21 8 0 1.875330 2.235708 0.015371 22 1 0 -0.054172 1.329638 -1.832445 23 1 0 -0.062119 -1.323151 -1.835093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367172 0.8946251 0.6723519 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6344760628 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001450 -0.000042 0.000203 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610357304 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0019 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 -0.000003097 0.000007685 0.000020663 2 1 -0.000025173 0.000004121 -0.000008125 3 6 -0.000047052 -0.000024229 0.000057916 4 1 -0.000000055 -0.000000214 0.000003706 5 6 0.000159192 -0.000031398 -0.000002466 6 1 -0.000029748 0.000009243 -0.000009328 7 6 -0.000145596 0.000060260 -0.000097614 8 6 0.000164297 0.000055122 0.000081760 9 6 0.000133756 0.000055934 -0.000003629 10 1 -0.000078646 -0.000014443 -0.000010245 11 1 -0.000157970 0.000015211 -0.000111177 12 1 -0.000011451 -0.000002010 0.000012255 13 1 0.000074770 -0.000037838 0.000013864 14 1 0.000044061 -0.000042618 -0.000004109 15 8 -0.000105882 -0.000020550 -0.000013109 16 6 0.000074032 0.000031213 0.000031904 17 6 -0.000040951 -0.000074429 -0.000255885 18 6 -0.000064250 0.000063439 -0.000010294 19 8 0.000102792 -0.000009136 0.000003765 20 6 0.000050889 -0.000028917 0.000036583 21 8 0.000050401 0.000007372 0.000002942 22 1 -0.000172194 -0.000090769 0.000079997 23 1 0.000027877 0.000066950 0.000180627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255885 RMS 0.000074468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166290 RMS 0.000048025 Search for a saddle point. Step number 25 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.27366 0.00118 0.00765 0.01463 0.01611 Eigenvalues --- 0.01791 0.02135 0.02197 0.02500 0.02983 Eigenvalues --- 0.03045 0.03268 0.03423 0.03544 0.04493 Eigenvalues --- 0.05317 0.05925 0.06199 0.06735 0.07288 Eigenvalues --- 0.07900 0.08098 0.09082 0.10377 0.11290 Eigenvalues --- 0.12608 0.12689 0.14088 0.14482 0.14522 Eigenvalues --- 0.17084 0.18615 0.20515 0.20763 0.22878 Eigenvalues --- 0.23404 0.23764 0.25206 0.26958 0.28675 Eigenvalues --- 0.29009 0.29302 0.31455 0.33475 0.36037 Eigenvalues --- 0.36119 0.36856 0.36975 0.37581 0.38786 Eigenvalues --- 0.39681 0.39832 0.39836 0.39927 0.40091 Eigenvalues --- 0.45989 0.48630 0.51220 0.53544 0.56823 Eigenvalues --- 0.88999 1.01861 1.03703 Eigenvectors required to have negative eigenvalues: A26 A25 R2 R19 R3 1 -0.30074 -0.29595 -0.21508 0.20780 0.18492 D9 D48 R5 D28 D38 1 0.17917 0.17706 0.17595 0.16926 -0.16800 RFO step: Lambda0=1.824243850D-07 Lambda=-1.20371276D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00926441 RMS(Int)= 0.00006438 Iteration 2 RMS(Cart)= 0.00014003 RMS(Int)= 0.00001428 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02612 0.00000 0.00000 0.00002 0.00002 2.02614 R2 2.63861 0.00000 0.00000 -0.00038 -0.00038 2.63823 R3 2.58999 -0.00003 0.00000 0.00044 0.00044 2.59043 R4 2.02616 0.00000 0.00000 -0.00003 -0.00003 2.02613 R5 2.59057 -0.00004 0.00000 0.00005 0.00005 2.59062 R6 2.02957 0.00000 0.00000 0.00002 0.00002 2.02959 R7 2.86806 -0.00001 0.00000 0.00019 0.00019 2.86825 R8 2.94823 -0.00007 0.00000 -0.00004 -0.00003 2.94820 R9 2.04398 0.00006 0.00000 0.00011 0.00012 2.04409 R10 2.05037 0.00000 0.00000 -0.00003 -0.00003 2.05034 R11 2.86829 -0.00002 0.00000 -0.00059 -0.00059 2.86769 R12 2.04422 0.00000 0.00000 -0.00027 -0.00026 2.04396 R13 2.05027 0.00002 0.00000 0.00002 0.00002 2.05029 R14 2.02972 0.00000 0.00000 -0.00008 -0.00008 2.02963 R15 4.39667 -0.00015 0.00000 -0.01145 -0.01145 4.38522 R16 4.33050 0.00016 0.00000 0.01764 0.01764 4.34814 R17 2.63483 -0.00002 0.00000 -0.00023 -0.00022 2.63461 R18 2.63424 0.00000 0.00000 0.00035 0.00036 2.63460 R19 2.58933 -0.00013 0.00000 0.00031 0.00029 2.58961 R20 2.79798 0.00000 0.00000 0.00023 0.00022 2.79821 R21 2.01261 0.00001 0.00000 0.00066 0.00065 2.01326 R22 2.79870 -0.00004 0.00000 -0.00040 -0.00041 2.79829 R23 2.01244 0.00010 0.00000 -0.00019 -0.00020 2.01224 R24 2.25206 0.00000 0.00000 0.00001 0.00001 2.25207 R25 2.25201 0.00000 0.00000 0.00003 0.00003 2.25204 A1 2.08577 0.00000 0.00000 -0.00002 -0.00002 2.08575 A2 2.09566 0.00000 0.00000 -0.00059 -0.00059 2.09507 A3 2.07450 -0.00001 0.00000 0.00027 0.00026 2.07476 A4 2.08574 -0.00001 0.00000 -0.00013 -0.00013 2.08561 A5 2.07519 0.00002 0.00000 -0.00025 -0.00026 2.07493 A6 2.09431 -0.00001 0.00000 0.00054 0.00054 2.09485 A7 2.08040 0.00001 0.00000 -0.00024 -0.00024 2.08017 A8 2.09450 -0.00001 0.00000 0.00139 0.00137 2.09586 A9 2.03599 0.00001 0.00000 -0.00042 -0.00041 2.03559 A10 1.96304 0.00001 0.00000 0.00012 0.00008 1.96312 A11 1.93251 0.00006 0.00000 0.00081 0.00081 1.93332 A12 1.86330 -0.00002 0.00000 0.00027 0.00028 1.86358 A13 1.93861 -0.00005 0.00000 -0.00116 -0.00113 1.93749 A14 1.89856 -0.00001 0.00000 -0.00006 -0.00005 1.89851 A15 1.86315 0.00000 0.00000 0.00006 0.00005 1.86321 A16 1.96277 0.00001 0.00000 0.00011 0.00006 1.96284 A17 1.93926 -0.00012 0.00000 0.00007 0.00011 1.93937 A18 1.89849 0.00003 0.00000 0.00009 0.00010 1.89859 A19 1.93069 0.00005 0.00000 0.00070 0.00070 1.93139 A20 1.86543 -0.00002 0.00000 -0.00078 -0.00077 1.86466 A21 1.86261 0.00004 0.00000 -0.00026 -0.00027 1.86234 A22 2.09911 -0.00003 0.00000 -0.00174 -0.00176 2.09735 A23 2.07917 0.00003 0.00000 0.00036 0.00037 2.07954 A24 2.03398 0.00001 0.00000 0.00078 0.00079 2.03477 A25 1.74022 0.00017 0.00000 0.00673 0.00673 1.74695 A26 1.76228 0.00015 0.00000 -0.00730 -0.00730 1.75497 A27 1.93197 -0.00002 0.00000 0.00011 0.00011 1.93208 A28 1.88809 -0.00001 0.00000 -0.00050 -0.00049 1.88759 A29 2.21695 -0.00005 0.00000 -0.00059 -0.00062 2.21633 A30 2.10216 0.00006 0.00000 0.00037 0.00040 2.10256 A31 1.88769 0.00004 0.00000 0.00050 0.00051 1.88820 A32 2.21706 -0.00012 0.00000 -0.00115 -0.00119 2.21587 A33 2.10194 0.00009 0.00000 0.00015 0.00018 2.10212 A34 1.85208 0.00001 0.00000 0.00016 0.00015 1.85223 A35 2.13847 0.00000 0.00000 0.00000 0.00001 2.13847 A36 2.29261 -0.00001 0.00000 -0.00016 -0.00016 2.29245 A37 1.85218 -0.00001 0.00000 -0.00036 -0.00037 1.85181 A38 2.13868 0.00001 0.00000 -0.00010 -0.00010 2.13858 A39 2.29228 0.00000 0.00000 0.00046 0.00047 2.29275 A40 1.81244 0.00003 0.00000 0.00372 0.00366 1.81609 A41 1.81830 0.00003 0.00000 -0.00533 -0.00537 1.81293 D1 -0.00310 0.00000 0.00000 0.00232 0.00232 -0.00078 D2 2.88681 -0.00002 0.00000 0.00309 0.00310 2.88991 D3 -2.89623 0.00002 0.00000 0.00396 0.00396 -2.89227 D4 -0.00632 0.00001 0.00000 0.00473 0.00473 -0.00159 D5 0.06030 0.00000 0.00000 0.00036 0.00036 0.06066 D6 2.78947 0.00003 0.00000 0.00224 0.00225 2.79171 D7 2.95199 -0.00003 0.00000 -0.00121 -0.00120 2.95079 D8 -0.60203 0.00000 0.00000 0.00068 0.00069 -0.60134 D9 0.59913 0.00000 0.00000 0.00163 0.00161 0.60074 D10 -2.95161 0.00004 0.00000 0.00014 0.00013 -2.95148 D11 -2.79540 -0.00001 0.00000 0.00229 0.00229 -2.79311 D12 -0.06296 0.00003 0.00000 0.00081 0.00081 -0.06215 D13 0.58250 -0.00003 0.00000 -0.01252 -0.01253 0.56997 D14 2.76294 -0.00003 0.00000 -0.01334 -0.01333 2.74961 D15 -1.49857 -0.00002 0.00000 -0.01269 -0.01269 -1.51126 D16 -2.96136 0.00000 0.00000 -0.01066 -0.01066 -2.97202 D17 -0.78092 0.00000 0.00000 -0.01147 -0.01146 -0.79239 D18 1.24076 0.00002 0.00000 -0.01083 -0.01082 1.22993 D19 -0.02329 0.00004 0.00000 0.01729 0.01729 -0.00601 D20 2.15169 0.00003 0.00000 0.01835 0.01834 2.17003 D21 -2.08611 0.00004 0.00000 0.01813 0.01814 -2.06797 D22 -2.20039 -0.00001 0.00000 0.01702 0.01703 -2.18336 D23 -0.02541 -0.00003 0.00000 0.01809 0.01809 -0.00732 D24 2.01998 -0.00002 0.00000 0.01787 0.01788 2.03786 D25 2.03709 0.00002 0.00000 0.01765 0.01765 2.05473 D26 -2.07112 0.00001 0.00000 0.01872 0.01871 -2.05241 D27 -0.02573 0.00001 0.00000 0.01850 0.01850 -0.00723 D28 -0.63447 0.00000 0.00000 0.01327 0.01328 -0.62119 D29 1.55974 0.00003 0.00000 0.01317 0.01315 1.57289 D30 -2.65624 -0.00001 0.00000 0.01250 0.01250 -2.64374 D31 -0.54771 -0.00003 0.00000 -0.01337 -0.01337 -0.56108 D32 2.99282 -0.00007 0.00000 -0.01185 -0.01185 2.98097 D33 -2.72740 0.00007 0.00000 -0.01409 -0.01410 -2.74150 D34 0.81313 0.00003 0.00000 -0.01257 -0.01258 0.80055 D35 1.53448 0.00000 0.00000 -0.01370 -0.01371 1.52078 D36 -1.20817 -0.00003 0.00000 -0.01218 -0.01219 -1.22035 D37 -1.58951 0.00012 0.00000 0.01310 0.01312 -1.57639 D38 0.60347 0.00009 0.00000 0.01381 0.01381 0.61727 D39 2.62652 0.00012 0.00000 0.01310 0.01310 2.63962 D40 -0.31026 0.00002 0.00000 -0.01939 -0.01941 -0.32967 D41 0.35276 0.00001 0.00000 -0.02150 -0.02147 0.33129 D42 -0.14927 0.00003 0.00000 -0.00023 -0.00023 -0.14951 D43 3.00069 0.00007 0.00000 -0.00063 -0.00063 3.00006 D44 0.14901 -0.00004 0.00000 0.00082 0.00082 0.14983 D45 -3.00183 -0.00003 0.00000 0.00044 0.00044 -3.00139 D46 -0.00044 -0.00001 0.00000 0.00105 0.00105 0.00062 D47 2.72609 0.00004 0.00000 -0.00013 -0.00011 2.72598 D48 -2.72834 -0.00002 0.00000 0.00279 0.00277 -2.72557 D49 -0.00182 0.00003 0.00000 0.00161 0.00161 -0.00021 D50 0.08939 -0.00001 0.00000 -0.00054 -0.00054 0.08885 D51 -3.06161 -0.00005 0.00000 -0.00010 -0.00009 -3.06170 D52 2.84952 -0.00002 0.00000 -0.00239 -0.00240 2.84712 D53 -0.30148 -0.00007 0.00000 -0.00195 -0.00195 -0.30343 D54 -1.30360 -0.00003 0.00000 0.01255 0.01258 -1.29102 D55 2.29693 -0.00003 0.00000 0.01470 0.01472 2.31166 D56 -0.08869 0.00003 0.00000 -0.00115 -0.00115 -0.08985 D57 3.06329 0.00002 0.00000 -0.00072 -0.00073 3.06256 D58 -2.84764 0.00003 0.00000 0.00031 0.00031 -2.84733 D59 0.30434 0.00003 0.00000 0.00074 0.00074 0.30508 D60 1.27815 0.00000 0.00000 0.01564 0.01562 1.29377 D61 -2.32395 0.00005 0.00000 0.01436 0.01434 -2.30960 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.028819 0.001800 NO RMS Displacement 0.009269 0.001200 NO Predicted change in Energy=-5.989899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798843 -0.665601 -0.727461 2 1 0 2.074932 -1.153800 -1.641258 3 6 0 1.774025 0.729222 -0.673407 4 1 0 2.032055 1.296032 -1.546175 5 6 0 1.193558 -1.377785 0.275289 6 1 0 1.052673 -2.435682 0.154839 7 6 0 1.209123 -0.851231 1.698752 8 6 0 1.175628 0.707382 1.758598 9 6 0 1.143580 1.340009 0.379606 10 1 0 0.966121 2.398558 0.340431 11 1 0 0.399658 -1.278937 2.274846 12 1 0 2.132295 -1.198326 2.150957 13 1 0 0.345811 1.056598 2.358050 14 1 0 2.080371 1.057827 2.244175 15 8 0 -0.791926 0.052346 -2.270918 16 6 0 -0.907003 -0.724094 -0.110605 17 6 0 -0.929747 0.644942 -0.054760 18 6 0 -0.894440 -1.127508 -1.535285 19 8 0 -0.946054 -2.201121 -2.050016 20 6 0 -0.933378 1.164053 -1.441574 21 8 0 -1.020770 2.273889 -1.866835 22 1 0 -1.286575 1.247138 0.747673 23 1 0 -1.242459 -1.401856 0.639814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072188 0.000000 3 C 1.396091 2.138469 0.000000 4 H 2.138384 2.452051 1.072183 0.000000 5 C 1.370797 2.121353 2.382529 3.342171 0.000000 6 H 2.113861 2.431913 3.350068 4.216435 1.074012 7 C 2.503744 3.463645 2.905871 3.977123 1.517810 8 C 2.907571 3.978915 2.504637 3.464318 2.558994 9 C 2.382737 3.342213 1.370896 2.121310 2.720254 10 H 3.350058 4.216135 2.113589 2.431267 3.783747 11 H 3.368641 4.261228 3.822797 4.888291 2.153666 12 H 2.946230 3.792910 3.438143 4.461015 2.105128 13 H 3.820687 4.885712 3.367002 4.259545 3.314030 14 H 3.446750 4.470784 2.951969 3.798136 3.255020 15 O 3.099967 3.173347 3.097467 3.169681 3.531373 16 C 2.775884 3.379272 3.101094 3.844455 2.233513 17 C 3.100848 3.844547 2.774925 3.379425 2.951065 18 C 2.849511 2.971379 3.363181 3.799742 2.774987 19 O 3.411955 3.223402 4.228568 4.620938 3.265404 20 C 3.364911 3.802926 2.847664 2.970211 3.732616 21 O 4.229538 4.624209 3.408980 3.221610 4.777727 22 H 3.918468 4.771920 3.413938 4.034530 3.642037 23 H 3.414825 4.033596 3.919849 4.772797 2.463258 6 7 8 9 10 6 H 0.000000 7 C 2.217798 0.000000 8 C 3.530724 1.560122 0.000000 9 C 3.783467 2.558510 1.517519 0.000000 10 H 4.838576 3.530612 2.217018 1.074036 0.000000 11 H 2.501782 1.081688 2.194107 3.317262 4.193663 12 H 2.584786 1.084993 2.168151 3.249367 4.192319 13 H 4.189250 2.195403 1.081615 2.151976 2.501286 14 H 4.198344 2.168193 1.084968 2.105665 2.581348 15 O 3.934098 4.536400 4.531814 3.525554 3.926141 16 C 2.615401 2.787100 3.143310 2.950545 3.669194 17 C 3.669355 3.144536 2.779347 2.229457 2.612597 18 C 2.891209 3.867855 4.301357 3.729474 4.406035 19 O 2.985182 4.529928 5.240846 4.775901 5.525188 20 C 4.410332 4.302712 3.859736 2.767926 2.882298 21 O 5.528688 5.239486 4.519057 3.256231 2.972423 22 H 4.403033 3.396500 2.715833 2.459624 2.562470 23 H 2.563519 2.726682 3.398192 3.643997 4.405747 11 12 13 14 15 11 H 0.000000 12 H 1.738930 0.000000 13 H 2.337637 2.884284 0.000000 14 H 2.878576 2.258674 1.738295 0.000000 15 O 4.884276 5.446855 4.871377 5.444920 0.000000 16 C 2.775894 3.817969 3.291606 4.200552 2.298490 17 C 3.300862 4.199872 2.760102 3.810038 2.298156 18 C 4.026750 4.770170 4.633207 5.282945 1.394174 19 O 4.622314 5.303773 5.631403 6.182238 2.269508 20 C 4.642948 5.280669 4.010613 4.762218 1.394171 21 O 5.638591 6.175819 4.604236 5.291152 2.269561 22 H 3.399514 4.431498 2.300935 3.689402 3.283915 23 H 2.320558 3.703234 3.393956 4.434548 3.284820 16 17 18 19 20 16 C 0.000000 17 C 1.370364 0.000000 18 C 1.480748 2.309715 0.000000 19 O 2.438123 3.475829 1.191745 0.000000 20 C 2.310254 1.480791 2.293807 3.419760 0.000000 21 O 3.476376 2.438313 3.419853 4.479381 1.191730 22 H 2.183226 1.064831 3.317320 4.453483 2.219111 23 H 1.065373 2.183943 2.219783 2.821677 3.318373 21 22 23 21 O 0.000000 22 H 2.821439 0.000000 23 H 4.454609 2.651556 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819004 -0.701031 1.433060 2 1 0 -0.275240 -1.230280 2.190558 3 6 0 -0.817923 0.695059 1.434504 4 1 0 -0.273891 1.221769 2.193572 5 6 0 -1.256408 -1.361488 0.314330 6 1 0 -1.096703 -2.420626 0.235444 7 6 0 -2.380847 -0.778839 -0.522273 8 6 0 -2.375676 0.781272 -0.524877 9 6 0 -1.252516 1.358762 0.316478 10 1 0 -1.091245 2.417943 0.241096 11 1 0 -2.350100 -1.168442 -1.530893 12 1 0 -3.310281 -1.124257 -0.081763 13 1 0 -2.334995 1.169145 -1.533734 14 1 0 -3.305903 1.134388 -0.092277 15 8 0 2.001085 0.001495 0.354472 16 6 0 0.347063 -0.685782 -1.085985 17 6 0 0.344929 0.684580 -1.084995 18 6 0 1.457789 -1.145969 -0.221618 19 8 0 1.874379 -2.238182 0.010285 20 6 0 1.454562 1.147836 -0.220789 21 8 0 1.867125 2.241193 0.012840 22 1 0 -0.059036 1.324729 -1.833918 23 1 0 -0.055129 -1.326824 -1.835871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366714 0.8944260 0.6722593 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5962307118 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001273 0.000067 -0.000895 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610362767 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0019 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 -0.000138936 -0.000132962 0.000030755 2 1 -0.000004751 -0.000004178 0.000000200 3 6 -0.000055743 0.000087811 0.000077267 4 1 0.000006423 0.000014514 0.000011904 5 6 -0.000114780 -0.000005358 -0.000083734 6 1 0.000031527 -0.000006335 0.000021154 7 6 -0.000105947 0.000093913 0.000020988 8 6 0.000284968 0.000076582 0.000074860 9 6 0.000065399 0.000060126 -0.000051518 10 1 -0.000059867 -0.000002026 -0.000016561 11 1 -0.000077916 -0.000160971 -0.000217968 12 1 -0.000020192 0.000012178 0.000042867 13 1 -0.000076405 -0.000059695 -0.000016624 14 1 0.000064893 -0.000050139 0.000005871 15 8 -0.000117738 -0.000001095 -0.000034201 16 6 0.000140909 0.000095574 0.000243340 17 6 -0.000092242 -0.000061297 -0.000255499 18 6 0.000006158 -0.000053253 0.000014842 19 8 0.000134637 0.000022036 0.000018468 20 6 0.000050147 -0.000170377 -0.000044613 21 8 0.000030852 0.000002872 0.000026724 22 1 -0.000076014 0.000047621 0.000186142 23 1 0.000124617 0.000194460 -0.000054663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284968 RMS 0.000096294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383010 RMS 0.000087294 Search for a saddle point. Step number 26 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.27112 0.00125 0.00741 0.01367 0.01587 Eigenvalues --- 0.01922 0.02154 0.02243 0.02534 0.02904 Eigenvalues --- 0.03012 0.03250 0.03410 0.03550 0.04442 Eigenvalues --- 0.05160 0.05900 0.06182 0.06652 0.07274 Eigenvalues --- 0.07815 0.08083 0.09077 0.10134 0.11249 Eigenvalues --- 0.12554 0.12682 0.14087 0.14448 0.14523 Eigenvalues --- 0.17061 0.18746 0.20523 0.20767 0.22760 Eigenvalues --- 0.23398 0.23784 0.25200 0.26950 0.28677 Eigenvalues --- 0.29006 0.29305 0.31514 0.33481 0.36042 Eigenvalues --- 0.36115 0.36873 0.36978 0.37588 0.38805 Eigenvalues --- 0.39687 0.39832 0.39837 0.39928 0.40094 Eigenvalues --- 0.45980 0.48626 0.51187 0.53549 0.57009 Eigenvalues --- 0.88951 1.01862 1.03701 Eigenvectors required to have negative eigenvalues: A26 A25 R2 R19 R3 1 -0.30445 -0.29956 -0.21625 0.20839 0.18554 D9 D48 R5 D28 D38 1 0.18137 0.17872 0.17676 0.16860 -0.16800 RFO step: Lambda0=2.329820954D-07 Lambda=-5.24977647D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154691 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02614 0.00000 0.00000 0.00001 0.00001 2.02615 R2 2.63823 0.00013 0.00000 0.00049 0.00049 2.63872 R3 2.59043 -0.00007 0.00000 -0.00036 -0.00036 2.59007 R4 2.02613 0.00000 0.00000 0.00000 0.00000 2.02613 R5 2.59062 -0.00009 0.00000 -0.00045 -0.00045 2.59017 R6 2.02959 0.00000 0.00000 0.00002 0.00002 2.02961 R7 2.86825 0.00001 0.00000 0.00022 0.00022 2.86847 R8 2.94820 0.00001 0.00000 0.00035 0.00035 2.94855 R9 2.04409 -0.00011 0.00000 0.00002 0.00002 2.04412 R10 2.05034 0.00000 0.00000 -0.00003 -0.00003 2.05031 R11 2.86769 0.00002 0.00000 0.00028 0.00028 2.86797 R12 2.04396 0.00003 0.00000 0.00037 0.00037 2.04433 R13 2.05029 0.00004 0.00000 0.00004 0.00004 2.05034 R14 2.02963 0.00001 0.00000 0.00000 0.00000 2.02963 R15 4.38522 -0.00030 0.00000 -0.00369 -0.00369 4.38152 R16 4.34814 0.00009 0.00000 0.00767 0.00767 4.35581 R17 2.63461 -0.00006 0.00000 -0.00014 -0.00014 2.63447 R18 2.63460 -0.00003 0.00000 -0.00001 -0.00001 2.63459 R19 2.58961 -0.00014 0.00000 -0.00065 -0.00066 2.58896 R20 2.79821 -0.00001 0.00000 0.00002 0.00002 2.79823 R21 2.01326 -0.00021 0.00000 -0.00073 -0.00073 2.01253 R22 2.79829 0.00001 0.00000 0.00003 0.00003 2.79832 R23 2.01224 0.00023 0.00000 0.00040 0.00040 2.01264 R24 2.25207 -0.00003 0.00000 -0.00004 -0.00004 2.25203 R25 2.25204 -0.00001 0.00000 0.00001 0.00001 2.25205 A1 2.08575 0.00000 0.00000 -0.00003 -0.00003 2.08571 A2 2.09507 -0.00002 0.00000 -0.00013 -0.00013 2.09494 A3 2.07476 0.00003 0.00000 0.00024 0.00024 2.07500 A4 2.08561 0.00001 0.00000 0.00006 0.00006 2.08567 A5 2.07493 0.00000 0.00000 -0.00010 -0.00010 2.07483 A6 2.09485 -0.00002 0.00000 0.00002 0.00002 2.09488 A7 2.08017 0.00002 0.00000 -0.00018 -0.00018 2.07999 A8 2.09586 -0.00002 0.00000 0.00035 0.00035 2.09621 A9 2.03559 0.00000 0.00000 -0.00039 -0.00039 2.03519 A10 1.96312 0.00000 0.00000 -0.00029 -0.00029 1.96283 A11 1.93332 -0.00018 0.00000 -0.00099 -0.00099 1.93233 A12 1.86358 0.00011 0.00000 0.00059 0.00059 1.86417 A13 1.93749 0.00016 0.00000 0.00059 0.00059 1.93807 A14 1.89851 -0.00008 0.00000 -0.00004 -0.00004 1.89847 A15 1.86321 -0.00001 0.00000 0.00018 0.00018 1.86338 A16 1.96284 0.00005 0.00000 0.00024 0.00024 1.96308 A17 1.93937 -0.00004 0.00000 0.00041 0.00041 1.93978 A18 1.89859 -0.00005 0.00000 -0.00048 -0.00048 1.89810 A19 1.93139 -0.00011 0.00000 -0.00055 -0.00055 1.93083 A20 1.86466 0.00006 0.00000 -0.00008 -0.00008 1.86458 A21 1.86234 0.00010 0.00000 0.00045 0.00045 1.86279 A22 2.09735 -0.00003 0.00000 -0.00007 -0.00007 2.09728 A23 2.07954 0.00003 0.00000 0.00033 0.00033 2.07987 A24 2.03477 0.00002 0.00000 0.00014 0.00013 2.03491 A25 1.74695 -0.00038 0.00000 0.00130 0.00130 1.74825 A26 1.75497 -0.00024 0.00000 -0.00010 -0.00010 1.75487 A27 1.93208 -0.00006 0.00000 -0.00001 -0.00001 1.93207 A28 1.88759 0.00008 0.00000 0.00058 0.00057 1.88817 A29 2.21633 0.00004 0.00000 0.00014 0.00013 2.21647 A30 2.10256 -0.00013 0.00000 -0.00052 -0.00052 2.10204 A31 1.88820 -0.00009 0.00000 -0.00039 -0.00039 1.88781 A32 2.21587 -0.00004 0.00000 -0.00092 -0.00092 2.21495 A33 2.10212 0.00014 0.00000 0.00093 0.00093 2.10305 A34 1.85223 0.00000 0.00000 -0.00014 -0.00014 1.85209 A35 2.13847 0.00000 0.00000 0.00010 0.00010 2.13857 A36 2.29245 0.00000 0.00000 0.00004 0.00004 2.29249 A37 1.85181 0.00008 0.00000 0.00037 0.00037 1.85217 A38 2.13858 -0.00001 0.00000 -0.00014 -0.00014 2.13844 A39 2.29275 -0.00007 0.00000 -0.00023 -0.00023 2.29252 A40 1.81609 -0.00015 0.00000 -0.00144 -0.00145 1.81465 A41 1.81293 0.00002 0.00000 0.00027 0.00027 1.81320 D1 -0.00078 0.00002 0.00000 0.00056 0.00056 -0.00022 D2 2.88991 0.00001 0.00000 0.00045 0.00045 2.89036 D3 -2.89227 -0.00002 0.00000 0.00022 0.00022 -2.89205 D4 -0.00159 -0.00003 0.00000 0.00011 0.00011 -0.00148 D5 0.06066 0.00001 0.00000 0.00084 0.00084 0.06149 D6 2.79171 0.00001 0.00000 0.00014 0.00014 2.79185 D7 2.95079 0.00005 0.00000 0.00119 0.00119 2.95198 D8 -0.60134 0.00005 0.00000 0.00049 0.00049 -0.60085 D9 0.60074 -0.00002 0.00000 -0.00016 -0.00016 0.60058 D10 -2.95148 0.00004 0.00000 0.00096 0.00096 -2.95052 D11 -2.79311 -0.00002 0.00000 -0.00027 -0.00027 -2.79338 D12 -0.06215 0.00004 0.00000 0.00085 0.00085 -0.06129 D13 0.56997 -0.00004 0.00000 -0.00130 -0.00130 0.56867 D14 2.74961 0.00003 0.00000 -0.00150 -0.00150 2.74811 D15 -1.51126 -0.00001 0.00000 -0.00146 -0.00146 -1.51272 D16 -2.97202 -0.00004 0.00000 -0.00193 -0.00193 -2.97396 D17 -0.79239 0.00003 0.00000 -0.00213 -0.00213 -0.79452 D18 1.22993 -0.00001 0.00000 -0.00210 -0.00210 1.22783 D19 -0.00601 0.00000 0.00000 0.00121 0.00121 -0.00479 D20 2.17003 -0.00014 0.00000 0.00099 0.00099 2.17102 D21 -2.06797 -0.00007 0.00000 0.00148 0.00148 -2.06649 D22 -2.18336 0.00011 0.00000 0.00228 0.00228 -2.18108 D23 -0.00732 -0.00002 0.00000 0.00205 0.00205 -0.00527 D24 2.03786 0.00005 0.00000 0.00254 0.00254 2.04041 D25 2.05473 0.00008 0.00000 0.00175 0.00175 2.05648 D26 -2.05241 -0.00006 0.00000 0.00152 0.00152 -2.05089 D27 -0.00723 0.00001 0.00000 0.00201 0.00201 -0.00522 D28 -0.62119 0.00013 0.00000 0.00076 0.00076 -0.62043 D29 1.57289 0.00011 0.00000 0.00009 0.00009 1.57298 D30 -2.64374 0.00010 0.00000 0.00047 0.00047 -2.64327 D31 -0.56108 0.00002 0.00000 -0.00063 -0.00063 -0.56171 D32 2.98097 -0.00004 0.00000 -0.00177 -0.00177 2.97920 D33 -2.74150 0.00013 0.00000 -0.00093 -0.00093 -2.74243 D34 0.80055 0.00006 0.00000 -0.00207 -0.00207 0.79848 D35 1.52078 0.00002 0.00000 -0.00113 -0.00113 1.51965 D36 -1.22035 -0.00004 0.00000 -0.00227 -0.00227 -1.22262 D37 -1.57639 -0.00003 0.00000 0.00194 0.00194 -1.57446 D38 0.61727 -0.00008 0.00000 0.00215 0.00215 0.61942 D39 2.63962 -0.00001 0.00000 0.00202 0.00202 2.64164 D40 -0.32967 0.00007 0.00000 -0.00037 -0.00037 -0.33004 D41 0.33129 -0.00013 0.00000 -0.00319 -0.00319 0.32809 D42 -0.14951 0.00005 0.00000 0.00253 0.00253 -0.14697 D43 3.00006 0.00009 0.00000 0.00337 0.00337 3.00343 D44 0.14983 -0.00003 0.00000 -0.00216 -0.00216 0.14767 D45 -3.00139 -0.00004 0.00000 -0.00237 -0.00237 -3.00376 D46 0.00062 0.00002 0.00000 0.00054 0.00054 0.00116 D47 2.72598 0.00009 0.00000 -0.00016 -0.00016 2.72582 D48 -2.72557 0.00005 0.00000 0.00016 0.00016 -2.72541 D49 -0.00021 0.00012 0.00000 -0.00054 -0.00054 -0.00075 D50 0.08885 -0.00004 0.00000 -0.00184 -0.00184 0.08700 D51 -3.06170 -0.00008 0.00000 -0.00278 -0.00278 -3.06448 D52 2.84712 -0.00002 0.00000 -0.00133 -0.00133 2.84579 D53 -0.30343 -0.00006 0.00000 -0.00227 -0.00227 -0.30569 D54 -1.29102 -0.00019 0.00000 -0.00105 -0.00105 -1.29207 D55 2.31166 -0.00021 0.00000 -0.00172 -0.00172 2.30993 D56 -0.08985 0.00000 0.00000 0.00094 0.00094 -0.08890 D57 3.06256 0.00002 0.00000 0.00117 0.00117 3.06373 D58 -2.84733 -0.00001 0.00000 0.00209 0.00209 -2.84524 D59 0.30508 0.00000 0.00000 0.00232 0.00232 0.30740 D60 1.29377 0.00001 0.00000 0.00181 0.00181 1.29558 D61 -2.30960 0.00003 0.00000 0.00068 0.00068 -2.30892 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.009770 0.001800 NO RMS Displacement 0.001547 0.001200 NO Predicted change in Energy=-2.508112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797631 -0.665305 -0.727724 2 1 0 2.073166 -1.153469 -1.641711 3 6 0 1.773672 0.729780 -0.673390 4 1 0 2.031291 1.296647 -1.546244 5 6 0 1.192717 -1.377500 0.274982 6 1 0 1.052335 -2.435472 0.154500 7 6 0 1.208586 -0.851579 1.698800 8 6 0 1.177037 0.707249 1.758913 9 6 0 1.144437 1.340515 0.380067 10 1 0 0.966565 2.399007 0.341240 11 1 0 0.397989 -1.278931 2.273585 12 1 0 2.130948 -1.199894 2.151675 13 1 0 0.348051 1.057875 2.359051 14 1 0 2.082969 1.056044 2.243509 15 8 0 -0.792792 0.051678 -2.271113 16 6 0 -0.907151 -0.723249 -0.110398 17 6 0 -0.930749 0.645442 -0.054937 18 6 0 -0.892903 -1.127838 -1.534742 19 8 0 -0.940884 -2.202011 -2.048601 20 6 0 -0.934039 1.163656 -1.442106 21 8 0 -1.020878 2.273357 -1.867841 22 1 0 -1.289162 1.246939 0.747593 23 1 0 -1.242511 -1.400883 0.639630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072192 0.000000 3 C 1.396348 2.138684 0.000000 4 H 2.138651 2.452333 1.072184 0.000000 5 C 1.370606 2.121106 2.382760 3.342324 0.000000 6 H 2.113593 2.431460 3.350305 4.216585 1.074024 7 C 2.503935 3.463762 2.906425 3.977691 1.517926 8 C 2.907302 3.978638 2.504512 3.464275 2.558998 9 C 2.382683 3.342167 1.370659 2.121110 2.720473 10 H 3.350129 4.216248 2.113579 2.431344 3.783852 11 H 3.367995 4.260457 3.822576 4.887982 2.153072 12 H 2.947512 3.794110 3.439809 4.462875 2.105658 13 H 3.820839 4.885914 3.366859 4.259299 3.314793 14 H 3.445677 4.469562 2.951341 3.797734 3.254195 15 O 3.099420 3.172103 3.098270 3.170304 3.530920 16 C 2.774940 3.378209 3.100817 3.843966 2.232937 17 C 3.100767 3.844143 2.775516 3.379607 2.951312 18 C 2.846785 2.968108 3.362037 3.798575 2.772588 19 O 3.406705 3.217063 4.225567 4.618094 3.260538 20 C 3.364143 3.801604 2.847959 2.970137 3.732151 21 O 4.228426 4.622486 3.408644 3.220733 4.777075 22 H 3.919379 4.772419 3.415787 4.036033 3.642906 23 H 3.413678 4.032300 3.919325 4.772053 2.462489 6 7 8 9 10 6 H 0.000000 7 C 2.217654 0.000000 8 C 3.530776 1.560306 0.000000 9 C 3.783839 2.558994 1.517665 0.000000 10 H 4.838844 3.530985 2.217238 1.074035 0.000000 11 H 2.501255 1.081700 2.194701 3.317241 4.193383 12 H 2.584331 1.084975 2.168272 3.250459 4.193513 13 H 4.190409 2.196012 1.081814 2.151858 2.500551 14 H 4.197243 2.168014 1.084991 2.105750 2.582351 15 O 3.933701 4.536694 4.533333 3.527422 3.928063 16 C 2.615619 2.786755 3.143960 2.951049 3.669233 17 C 3.669947 3.145380 2.781480 2.231311 2.613761 18 C 2.889186 3.866311 4.301204 3.729613 4.406310 19 O 2.980114 4.526245 5.238945 4.774566 5.524407 20 C 4.410051 4.303173 3.861537 2.769775 2.884217 21 O 5.528213 5.239910 4.520716 3.257587 2.974182 22 H 4.403921 3.398135 2.719591 2.462973 2.565285 23 H 2.563600 2.726068 3.398709 3.644194 4.405476 11 12 13 14 15 11 H 0.000000 12 H 1.739039 0.000000 13 H 2.338902 2.884311 0.000000 14 H 2.879613 2.258317 1.738762 0.000000 15 O 4.882904 5.447545 4.873641 5.446151 0.000000 16 C 2.774084 3.817618 3.293344 4.200902 2.298321 17 C 3.300116 4.200998 2.762746 3.812341 2.298484 18 C 4.024001 4.768494 4.634537 5.282077 1.394103 19 O 4.618002 5.299312 5.631661 6.179063 2.269484 20 C 4.641862 5.281645 4.012946 4.764207 1.394166 21 O 5.637671 6.176892 4.606298 5.293290 2.269473 22 H 3.399287 4.433463 2.304997 3.693978 3.284451 23 H 2.318603 3.702283 3.395848 4.434832 3.283993 16 17 18 19 20 16 C 0.000000 17 C 1.370017 0.000000 18 C 1.480760 2.309930 0.000000 19 O 2.438136 3.476030 1.191722 0.000000 20 C 2.309671 1.480809 2.293735 3.419883 0.000000 21 O 3.475800 2.438207 3.419862 4.479731 1.191733 22 H 2.182596 1.065041 3.317475 4.453679 2.219871 23 H 1.064986 2.183360 2.219161 2.821236 3.317475 21 22 23 21 O 0.000000 22 H 2.822411 0.000000 23 H 4.453826 2.650433 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817786 -0.700783 1.432070 2 1 0 -0.273580 -1.230591 2.188865 3 6 0 -0.816689 0.695562 1.434587 4 1 0 -0.271810 1.221737 2.193419 5 6 0 -1.256097 -1.360578 0.313537 6 1 0 -1.097276 -2.419857 0.234596 7 6 0 -2.380965 -0.777611 -0.522479 8 6 0 -2.376344 0.782688 -0.523081 9 6 0 -1.252368 1.359890 0.317646 10 1 0 -1.090571 2.418977 0.242091 11 1 0 -2.349014 -1.166509 -1.531345 12 1 0 -3.310507 -1.123877 -0.082909 13 1 0 -2.336794 1.172361 -1.531502 14 1 0 -3.306227 1.134429 -0.088570 15 8 0 2.002054 -0.000328 0.353060 16 6 0 0.346477 -0.684620 -1.086763 17 6 0 0.345906 0.685397 -1.085682 18 6 0 1.455906 -1.146943 -0.221849 19 8 0 1.869055 -2.240064 0.011808 20 6 0 1.456118 1.146792 -0.221195 21 8 0 1.869384 2.239667 0.013459 22 1 0 -0.057071 1.325398 -1.835564 23 1 0 -0.056047 -1.325035 -1.836455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366521 0.8946946 0.6723561 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6227790254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 -0.000104 0.000409 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610365563 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0019 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 0.000024567 -0.000003963 0.000005015 2 1 -0.000014821 0.000009328 -0.000007503 3 6 -0.000088332 -0.000008012 0.000013993 4 1 0.000001186 -0.000004852 -0.000002732 5 6 0.000159296 -0.000060424 0.000103986 6 1 -0.000053708 0.000011480 -0.000018239 7 6 -0.000242543 0.000161917 -0.000120754 8 6 0.000094737 0.000089498 0.000068641 9 6 0.000095036 0.000049514 0.000044556 10 1 -0.000020063 -0.000004239 -0.000005164 11 1 -0.000047369 -0.000077065 -0.000121587 12 1 -0.000020402 -0.000003864 0.000005185 13 1 0.000053630 -0.000159333 -0.000036170 14 1 0.000008863 0.000008160 0.000004691 15 8 -0.000042179 0.000005471 0.000016759 16 6 0.000078489 -0.000055251 0.000029562 17 6 -0.000287763 -0.000105642 -0.000185494 18 6 0.000008078 0.000040782 -0.000010852 19 8 0.000029587 -0.000013768 -0.000004308 20 6 0.000100141 0.000036568 -0.000020859 21 8 -0.000016796 -0.000001871 0.000006119 22 1 0.000121958 0.000077690 0.000039198 23 1 0.000058407 0.000007878 0.000195958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287763 RMS 0.000081704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153725 RMS 0.000037118 Search for a saddle point. Step number 27 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.27128 -0.00066 0.00644 0.01163 0.01588 Eigenvalues --- 0.02102 0.02170 0.02212 0.02454 0.02939 Eigenvalues --- 0.02997 0.03248 0.03430 0.03572 0.04436 Eigenvalues --- 0.05132 0.05957 0.06261 0.06599 0.07261 Eigenvalues --- 0.07814 0.08080 0.09051 0.10075 0.11259 Eigenvalues --- 0.12490 0.12630 0.14090 0.14344 0.14523 Eigenvalues --- 0.17045 0.18734 0.20525 0.20776 0.22732 Eigenvalues --- 0.23395 0.23797 0.25236 0.26952 0.28692 Eigenvalues --- 0.29006 0.29324 0.31523 0.33499 0.36046 Eigenvalues --- 0.36116 0.36895 0.36977 0.37590 0.38845 Eigenvalues --- 0.39684 0.39832 0.39837 0.39928 0.40094 Eigenvalues --- 0.46007 0.48630 0.51186 0.53553 0.57127 Eigenvalues --- 0.89038 1.01863 1.03704 Eigenvectors required to have negative eigenvalues: A26 A25 R2 R19 R3 1 -0.30388 -0.30363 -0.21679 0.20839 0.18568 D9 D48 R5 D38 D28 1 0.18257 0.17809 0.17723 -0.17265 0.16661 RFO step: Lambda0=6.677412559D-08 Lambda=-6.64662582D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.05265189 RMS(Int)= 0.00238686 Iteration 2 RMS(Cart)= 0.00400894 RMS(Int)= 0.00081078 Iteration 3 RMS(Cart)= 0.00000802 RMS(Int)= 0.00081076 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00081076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02615 0.00000 0.00000 0.00001 0.00001 2.02615 R2 2.63872 0.00002 0.00000 -0.00348 -0.00308 2.63564 R3 2.59007 0.00001 0.00000 0.00579 0.00605 2.59612 R4 2.02613 0.00000 0.00000 -0.00007 -0.00007 2.02607 R5 2.59017 -0.00003 0.00000 0.00283 0.00295 2.59312 R6 2.02961 0.00000 0.00000 -0.00005 -0.00005 2.02956 R7 2.86847 -0.00007 0.00000 -0.00676 -0.00690 2.86157 R8 2.94855 -0.00005 0.00000 -0.00674 -0.00599 2.94256 R9 2.04412 0.00000 0.00000 0.00076 0.00119 2.04530 R10 2.05031 -0.00001 0.00000 0.00020 0.00020 2.05050 R11 2.86797 -0.00004 0.00000 -0.00589 -0.00605 2.86193 R12 2.04433 -0.00011 0.00000 -0.01036 -0.00992 2.03441 R13 2.05034 0.00001 0.00000 0.00038 0.00038 2.05071 R14 2.02963 0.00000 0.00000 -0.00079 -0.00079 2.02884 R15 4.38152 -0.00015 0.00000 -0.19879 -0.19827 4.18325 R16 4.35581 0.00007 0.00000 0.19019 0.18984 4.54565 R17 2.63447 0.00001 0.00000 -0.00117 -0.00082 2.63365 R18 2.63459 -0.00002 0.00000 -0.00023 0.00007 2.63466 R19 2.58896 0.00000 0.00000 0.00754 0.00600 2.59496 R20 2.79823 0.00001 0.00000 0.00148 0.00139 2.79962 R21 2.01253 0.00005 0.00000 0.01183 0.01126 2.02379 R22 2.79832 0.00000 0.00000 -0.00093 -0.00108 2.79724 R23 2.01264 0.00006 0.00000 0.00241 0.00163 2.01427 R24 2.25203 0.00001 0.00000 0.00049 0.00049 2.25252 R25 2.25205 0.00000 0.00000 0.00006 0.00006 2.25211 A1 2.08571 -0.00001 0.00000 -0.00152 -0.00133 2.08438 A2 2.09494 0.00001 0.00000 -0.00293 -0.00290 2.09204 A3 2.07500 -0.00001 0.00000 0.00079 0.00060 2.07560 A4 2.08567 -0.00001 0.00000 -0.00140 -0.00111 2.08456 A5 2.07483 0.00001 0.00000 -0.00036 -0.00074 2.07409 A6 2.09488 0.00000 0.00000 0.00388 0.00402 2.09889 A7 2.07999 0.00000 0.00000 -0.00086 -0.00059 2.07940 A8 2.09621 -0.00001 0.00000 0.00976 0.00837 2.10458 A9 2.03519 0.00002 0.00000 0.00123 0.00192 2.03711 A10 1.96283 0.00003 0.00000 0.00384 0.00157 1.96440 A11 1.93233 0.00001 0.00000 -0.00252 -0.00276 1.92957 A12 1.86417 -0.00002 0.00000 0.00378 0.00464 1.86881 A13 1.93807 0.00003 0.00000 -0.00212 0.00037 1.93844 A14 1.89847 -0.00002 0.00000 -0.00053 -0.00061 1.89785 A15 1.86338 -0.00003 0.00000 -0.00252 -0.00327 1.86011 A16 1.96308 0.00002 0.00000 0.00147 -0.00101 1.96207 A17 1.93978 -0.00007 0.00000 -0.01360 -0.01104 1.92875 A18 1.89810 0.00003 0.00000 0.00389 0.00382 1.90192 A19 1.93083 0.00002 0.00000 0.00994 0.00986 1.94070 A20 1.86458 -0.00001 0.00000 -0.00260 -0.00161 1.86297 A21 1.86279 0.00003 0.00000 0.00129 0.00037 1.86316 A22 2.09728 -0.00002 0.00000 -0.01601 -0.01718 2.08010 A23 2.07987 0.00002 0.00000 0.00312 0.00350 2.08338 A24 2.03491 0.00002 0.00000 0.00798 0.00869 2.04359 A25 1.74825 0.00012 0.00000 0.06453 0.06524 1.81349 A26 1.75487 0.00005 0.00000 -0.06495 -0.06411 1.69076 A27 1.93207 0.00002 0.00000 0.00520 0.00501 1.93707 A28 1.88817 -0.00004 0.00000 -0.00529 -0.00502 1.88315 A29 2.21647 0.00000 0.00000 -0.01956 -0.02163 2.19484 A30 2.10204 0.00005 0.00000 0.02567 0.02750 2.12954 A31 1.88781 0.00005 0.00000 0.00489 0.00531 1.89312 A32 2.21495 -0.00004 0.00000 -0.00488 -0.00705 2.20790 A33 2.10305 0.00002 0.00000 -0.00193 -0.00018 2.10287 A34 1.85209 0.00001 0.00000 0.00244 0.00201 1.85410 A35 2.13857 -0.00001 0.00000 -0.00165 -0.00144 2.13713 A36 2.29249 -0.00001 0.00000 -0.00084 -0.00063 2.29185 A37 1.85217 -0.00003 0.00000 -0.00259 -0.00312 1.84905 A38 2.13844 0.00002 0.00000 0.00039 0.00066 2.13910 A39 2.29252 0.00001 0.00000 0.00221 0.00247 2.29499 A40 1.81465 0.00007 0.00000 0.01035 0.00833 1.82298 A41 1.81320 0.00001 0.00000 -0.00295 -0.00405 1.80915 D1 -0.00022 -0.00001 0.00000 0.01115 0.01118 0.01096 D2 2.89036 0.00000 0.00000 0.02109 0.02155 2.91190 D3 -2.89205 0.00001 0.00000 0.02781 0.02727 -2.86478 D4 -0.00148 0.00002 0.00000 0.03774 0.03764 0.03616 D5 0.06149 -0.00001 0.00000 -0.00450 -0.00427 0.05723 D6 2.79185 0.00003 0.00000 0.02340 0.02368 2.81553 D7 2.95198 -0.00002 0.00000 -0.02103 -0.02020 2.93178 D8 -0.60085 0.00002 0.00000 0.00687 0.00775 -0.59310 D9 0.60058 -0.00003 0.00000 0.00730 0.00639 0.60697 D10 -2.95052 0.00000 0.00000 -0.00428 -0.00491 -2.95543 D11 -2.79338 -0.00002 0.00000 0.01650 0.01609 -2.77729 D12 -0.06129 0.00001 0.00000 0.00492 0.00478 -0.05651 D13 0.56867 -0.00004 0.00000 -0.09736 -0.09781 0.47087 D14 2.74811 0.00002 0.00000 -0.09920 -0.09826 2.64985 D15 -1.51272 -0.00002 0.00000 -0.10136 -0.10097 -1.61369 D16 -2.97396 -0.00001 0.00000 -0.07069 -0.07113 -3.04509 D17 -0.79452 0.00006 0.00000 -0.07254 -0.07159 -0.86611 D18 1.22783 0.00002 0.00000 -0.07470 -0.07429 1.15354 D19 -0.00479 0.00004 0.00000 0.13232 0.13244 0.12765 D20 2.17102 0.00002 0.00000 0.13608 0.13620 2.30721 D21 -2.06649 0.00003 0.00000 0.13213 0.13256 -1.93393 D22 -2.18108 -0.00001 0.00000 0.13438 0.13461 -2.04646 D23 -0.00527 -0.00003 0.00000 0.13814 0.13837 0.13311 D24 2.04041 -0.00003 0.00000 0.13419 0.13474 2.17515 D25 2.05648 0.00002 0.00000 0.13900 0.13875 2.19524 D26 -2.05089 0.00000 0.00000 0.14275 0.14251 -1.90838 D27 -0.00522 0.00001 0.00000 0.13880 0.13888 0.13366 D28 -0.62043 -0.00002 0.00000 0.07045 0.07189 -0.54854 D29 1.57298 0.00004 0.00000 0.07200 0.07215 1.64513 D30 -2.64327 0.00001 0.00000 0.06869 0.06966 -2.57361 D31 -0.56171 -0.00001 0.00000 -0.09890 -0.09817 -0.65987 D32 2.97920 -0.00004 0.00000 -0.08669 -0.08611 2.89309 D33 -2.74243 0.00006 0.00000 -0.08973 -0.09044 -2.83287 D34 0.79848 0.00003 0.00000 -0.07752 -0.07839 0.72010 D35 1.51965 0.00003 0.00000 -0.09495 -0.09510 1.42455 D36 -1.22262 0.00000 0.00000 -0.08274 -0.08304 -1.30567 D37 -1.57446 0.00005 0.00000 0.06521 0.06542 -1.50904 D38 0.61942 0.00003 0.00000 0.06446 0.06322 0.68264 D39 2.64164 0.00004 0.00000 0.06724 0.06665 2.70830 D40 -0.33004 0.00008 0.00000 -0.08623 -0.08785 -0.41789 D41 0.32809 0.00012 0.00000 -0.09312 -0.09137 0.23673 D42 -0.14697 0.00002 0.00000 0.02573 0.02567 -0.12130 D43 3.00343 0.00003 0.00000 0.03087 0.03076 3.03419 D44 0.14767 -0.00003 0.00000 -0.02859 -0.02850 0.11916 D45 -3.00376 -0.00001 0.00000 -0.02775 -0.02754 -3.03130 D46 0.00116 -0.00001 0.00000 -0.00407 -0.00415 -0.00299 D47 2.72582 0.00006 0.00000 -0.00902 -0.00851 2.71731 D48 -2.72541 -0.00003 0.00000 -0.01319 -0.01385 -2.73926 D49 -0.00075 0.00004 0.00000 -0.01814 -0.01821 -0.01896 D50 0.08700 0.00000 0.00000 -0.01306 -0.01291 0.07410 D51 -3.06448 -0.00002 0.00000 -0.01884 -0.01864 -3.08312 D52 2.84579 0.00000 0.00000 -0.01672 -0.01708 2.82871 D53 -0.30569 -0.00001 0.00000 -0.02251 -0.02281 -0.32850 D54 -1.29207 0.00001 0.00000 0.06884 0.06917 -1.22290 D55 2.30993 0.00001 0.00000 0.06691 0.06718 2.37712 D56 -0.08890 0.00003 0.00000 0.01989 0.01985 -0.06906 D57 3.06373 0.00001 0.00000 0.01897 0.01879 3.08252 D58 -2.84524 -0.00003 0.00000 0.02545 0.02595 -2.81929 D59 0.30740 -0.00005 0.00000 0.02453 0.02489 0.33229 D60 1.29558 -0.00009 0.00000 0.06935 0.06822 1.36380 D61 -2.30892 0.00000 0.00000 0.06513 0.06425 -2.24467 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.212915 0.001800 NO RMS Displacement 0.052523 0.001200 NO Predicted change in Energy=-1.873765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.818889 -0.660340 -0.712674 2 1 0 2.111741 -1.155463 -1.617490 3 6 0 1.761718 0.732859 -0.681561 4 1 0 2.001542 1.289934 -1.565674 5 6 0 1.207099 -1.372977 0.289926 6 1 0 1.077614 -2.432840 0.174205 7 6 0 1.163885 -0.832166 1.703675 8 6 0 1.223645 0.723128 1.750208 9 6 0 1.132959 1.346072 0.372774 10 1 0 0.930881 2.399415 0.324914 11 1 0 0.291945 -1.203771 2.226230 12 1 0 2.029255 -1.229975 2.223560 13 1 0 0.460721 1.110520 2.403558 14 1 0 2.177666 1.027178 2.168578 15 8 0 -0.822368 0.069960 -2.274123 16 6 0 -0.899697 -0.757080 -0.129025 17 6 0 -0.935694 0.613178 -0.046858 18 6 0 -0.890002 -1.127045 -1.563550 19 8 0 -0.914427 -2.190073 -2.102248 20 6 0 -0.946015 1.165165 -1.420287 21 8 0 -1.026757 2.284741 -1.820700 22 1 0 -1.303671 1.189929 0.770517 23 1 0 -1.224605 -1.438294 0.630783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072195 0.000000 3 C 1.394718 2.136408 0.000000 4 H 2.136478 2.448427 1.072150 0.000000 5 C 1.373807 2.122246 2.384519 3.341480 0.000000 6 H 2.116082 2.431313 3.349923 4.211873 1.073997 7 C 2.509442 3.468875 2.914800 3.986681 1.514276 8 C 2.886881 3.957172 2.490605 3.452747 2.554672 9 C 2.382098 3.343179 1.372222 2.124893 2.721321 10 H 3.350708 4.219540 2.116764 2.439587 3.782652 11 H 3.356194 4.253020 3.790253 4.849724 2.148351 12 H 2.998368 3.842659 3.516251 4.550715 2.106023 13 H 3.832945 4.901976 3.369448 4.261586 3.345486 14 H 3.358281 4.370650 2.895329 3.747626 3.198762 15 O 3.153998 3.246818 3.106959 3.156692 3.574234 16 C 2.782215 3.382750 3.099733 3.830328 2.234600 17 C 3.106910 3.857698 2.773662 3.375226 2.941053 18 C 2.877481 3.002362 3.356899 3.768663 2.809571 19 O 3.426663 3.234672 4.209945 4.571787 3.300154 20 C 3.387902 3.843706 2.839793 2.953776 3.742043 21 O 4.242514 4.661166 3.388446 3.197698 4.777421 22 H 3.920935 4.782100 3.422580 4.048731 3.619864 23 H 3.416570 4.033105 3.918453 4.761898 2.456346 6 7 8 9 10 6 H 0.000000 7 C 2.215599 0.000000 8 C 3.530615 1.557137 0.000000 9 C 3.784531 2.552837 1.514466 0.000000 10 H 4.836831 3.521135 2.219710 1.073618 0.000000 11 H 2.517677 1.082328 2.192624 3.262561 4.123856 12 H 2.559758 1.085080 2.165105 3.296176 4.240726 13 H 4.231545 2.181354 1.076565 2.152085 2.490595 14 H 4.142387 2.168190 1.085190 2.101908 2.614690 15 O 3.983498 4.536730 4.561583 3.529566 3.905795 16 C 2.609575 2.760942 3.198611 2.967615 3.677028 17 C 3.657938 3.092187 2.811455 2.234401 2.610164 18 C 2.931963 3.870422 4.344149 3.736045 4.395205 19 O 3.034700 4.544045 5.281998 4.777222 5.509961 20 C 4.425282 4.266163 3.867151 2.751350 2.844615 21 O 5.537472 5.189917 4.500480 3.218198 2.906743 22 H 4.376136 3.323926 2.750459 2.473812 2.579660 23 H 2.549078 2.687634 3.452359 3.657509 4.412220 11 12 13 14 15 11 H 0.000000 12 H 1.737510 0.000000 13 H 2.327203 2.823228 0.000000 14 H 2.921712 2.262695 1.734953 0.000000 15 O 4.808042 5.481856 4.960825 5.445555 0.000000 16 C 2.677083 3.786430 3.428213 4.234705 2.300309 17 C 3.158375 4.164485 2.863889 3.843510 2.295352 18 C 3.970557 4.782767 4.750694 5.289617 1.393668 19 O 4.600419 5.319744 5.752150 6.176706 2.268428 20 C 4.521227 5.278878 4.074761 4.759871 1.394202 21 O 5.503302 6.168345 4.629874 5.269168 2.269939 22 H 3.224111 4.367570 2.405454 3.755100 3.279606 23 H 2.213680 3.628767 3.532635 4.474239 3.297742 16 17 18 19 20 16 C 0.000000 17 C 1.373192 0.000000 18 C 1.481496 2.308857 0.000000 19 O 2.438708 3.476104 1.191981 0.000000 20 C 2.316145 1.480237 2.297366 3.423987 0.000000 21 O 3.482898 2.439042 3.424195 4.485069 1.191763 22 H 2.182479 1.065903 3.314718 4.452943 2.219944 23 H 1.070946 2.179726 2.241413 2.851463 3.326033 21 22 23 21 O 0.000000 22 H 2.826605 0.000000 23 H 4.462051 2.633122 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834332 -0.726463 1.430724 2 1 0 -0.300723 -1.263185 2.190192 3 6 0 -0.816095 0.668125 1.436090 4 1 0 -0.260475 1.184909 2.193536 5 6 0 -1.256921 -1.381061 0.299235 6 1 0 -1.092141 -2.438972 0.214725 7 6 0 -2.345544 -0.789891 -0.571654 8 6 0 -2.410142 0.762915 -0.475231 9 6 0 -1.261738 1.340126 0.325770 10 1 0 -1.094286 2.397745 0.247933 11 1 0 -2.227353 -1.111316 -1.598372 12 1 0 -3.288509 -1.200182 -0.225422 13 1 0 -2.457824 1.200178 -1.457839 14 1 0 -3.323110 1.046849 0.038100 15 8 0 2.020996 0.043431 0.334336 16 6 0 0.367118 -0.704692 -1.078611 17 6 0 0.331890 0.668009 -1.088852 18 6 0 1.493648 -1.124753 -0.212983 19 8 0 1.928647 -2.204414 0.043777 20 6 0 1.427548 1.171596 -0.230344 21 8 0 1.799954 2.278652 0.006385 22 1 0 -0.086130 1.285901 -1.850178 23 1 0 -0.038825 -1.346743 -1.833533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366434 0.8922843 0.6706345 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1320370779 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.001252 0.000610 -0.008843 Ang= -1.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609817244 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0019 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 -0.002344180 -0.002398054 0.000900880 2 1 0.000192672 -0.000210394 0.000105082 3 6 0.000212554 0.001712327 0.000927098 4 1 -0.000101758 0.000205044 0.000072539 5 6 -0.000691270 0.001004891 -0.004003935 6 1 0.000690558 -0.000126087 0.000354566 7 6 0.001241350 -0.001717937 0.002543343 8 6 0.000903407 -0.001331667 -0.000481336 9 6 0.000746244 -0.000416716 -0.002246962 10 1 0.000105165 0.000078237 -0.000151568 11 1 0.000776102 0.000004224 0.000165235 12 1 0.000163879 0.000153741 0.000113282 13 1 -0.003082865 0.002127604 0.001509051 14 1 0.000098713 -0.000226279 -0.000262175 15 8 0.001386346 0.000199748 -0.000439119 16 6 -0.000467678 0.003782908 0.003878222 17 6 -0.000280090 -0.001022575 0.001705005 18 6 0.000764035 -0.001960623 0.000924461 19 8 -0.000455246 0.000596697 0.000109851 20 6 -0.001447800 -0.001794185 0.000040855 21 8 -0.000236320 -0.000086722 0.000003612 22 1 0.000943491 0.000249360 -0.000030544 23 1 0.000882690 0.001176459 -0.005737441 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737441 RMS 0.001493670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004353862 RMS 0.001030974 Search for a saddle point. Step number 28 out of a maximum of 137 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 --- -0.27046 0.00086 0.00692 0.01185 0.01593 Eigenvalues --- 0.02097 0.02165 0.02224 0.02459 0.02956 Eigenvalues --- 0.02993 0.03247 0.03413 0.03574 0.04439 Eigenvalues --- 0.05110 0.05973 0.06279 0.06598 0.07264 Eigenvalues --- 0.07812 0.08086 0.09056 0.10074 0.11281 Eigenvalues --- 0.12496 0.12636 0.14083 0.14341 0.14522 Eigenvalues --- 0.17056 0.18718 0.20508 0.20799 0.22690 Eigenvalues --- 0.23401 0.23821 0.25178 0.27006 0.28693 Eigenvalues --- 0.29009 0.29386 0.31538 0.33498 0.36056 Eigenvalues --- 0.36146 0.36924 0.37004 0.37631 0.38908 Eigenvalues --- 0.39698 0.39831 0.39836 0.39929 0.40101 Eigenvalues --- 0.46081 0.48641 0.51224 0.53557 0.57120 Eigenvalues --- 0.89836 1.01872 1.03742 Eigenvectors required to have negative eigenvalues: A25 A26 R2 R19 R3 1 -0.31021 -0.29874 -0.21771 0.20923 0.18583 D9 D48 R5 D38 D13 1 0.18146 0.17947 0.17782 -0.16938 0.16591 RFO step: Lambda0=4.148707798D-06 Lambda=-9.36389193D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02492452 RMS(Int)= 0.00051807 Iteration 2 RMS(Cart)= 0.00070271 RMS(Int)= 0.00020794 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00020794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02615 0.00006 0.00000 0.00010 0.00010 2.02625 R2 2.63564 0.00138 0.00000 0.00261 0.00272 2.63836 R3 2.59612 -0.00218 0.00000 -0.00544 -0.00535 2.59077 R4 2.02607 0.00002 0.00000 -0.00001 -0.00001 2.02606 R5 2.59312 -0.00108 0.00000 -0.00340 -0.00339 2.58974 R6 2.02956 0.00000 0.00000 0.00018 0.00018 2.02974 R7 2.86157 0.00224 0.00000 0.00837 0.00833 2.86990 R8 2.94256 0.00102 0.00000 0.00502 0.00517 2.94774 R9 2.04530 -0.00119 0.00000 -0.00119 -0.00108 2.04422 R10 2.05050 0.00013 0.00000 -0.00020 -0.00020 2.05030 R11 2.86193 0.00164 0.00000 0.00638 0.00634 2.86826 R12 2.03441 0.00384 0.00000 0.01097 0.01106 2.04548 R13 2.05071 -0.00008 0.00000 -0.00045 -0.00045 2.05026 R14 2.02884 0.00006 0.00000 0.00067 0.00067 2.02951 R15 4.18325 -0.00021 0.00000 0.11610 0.11631 4.29956 R16 4.54565 -0.00095 0.00000 -0.12380 -0.12398 4.42167 R17 2.63365 -0.00062 0.00000 0.00005 0.00012 2.63377 R18 2.63466 -0.00021 0.00000 0.00021 0.00025 2.63491 R19 2.59496 -0.00209 0.00000 -0.00578 -0.00612 2.58884 R20 2.79962 -0.00065 0.00000 -0.00123 -0.00123 2.79840 R21 2.02379 -0.00435 0.00000 -0.01345 -0.01355 2.01025 R22 2.79724 0.00014 0.00000 0.00018 0.00013 2.79737 R23 2.01427 -0.00062 0.00000 -0.00061 -0.00082 2.01344 R24 2.25252 -0.00057 0.00000 -0.00060 -0.00060 2.25192 R25 2.25211 -0.00007 0.00000 0.00013 0.00013 2.25223 A1 2.08438 0.00013 0.00000 0.00135 0.00137 2.08575 A2 2.09204 -0.00028 0.00000 0.00069 0.00067 2.09271 A3 2.07560 0.00028 0.00000 0.00121 0.00116 2.07675 A4 2.08456 0.00027 0.00000 0.00135 0.00143 2.08599 A5 2.07409 -0.00011 0.00000 -0.00094 -0.00107 2.07302 A6 2.09889 -0.00021 0.00000 -0.00196 -0.00192 2.09698 A7 2.07940 -0.00015 0.00000 -0.00100 -0.00096 2.07844 A8 2.10458 0.00049 0.00000 -0.00139 -0.00178 2.10280 A9 2.03711 -0.00041 0.00000 -0.00403 -0.00387 2.03324 A10 1.96440 -0.00042 0.00000 -0.00216 -0.00268 1.96172 A11 1.92957 -0.00108 0.00000 -0.00112 -0.00119 1.92838 A12 1.86881 0.00069 0.00000 0.00000 0.00020 1.86901 A13 1.93844 0.00079 0.00000 0.00189 0.00251 1.94096 A14 1.89785 -0.00009 0.00000 0.00051 0.00044 1.89830 A15 1.86011 0.00016 0.00000 0.00102 0.00085 1.86096 A16 1.96207 -0.00041 0.00000 0.00177 0.00113 1.96320 A17 1.92875 0.00091 0.00000 0.01053 0.01121 1.93996 A18 1.90192 -0.00058 0.00000 -0.00421 -0.00425 1.89767 A19 1.94070 -0.00039 0.00000 -0.00984 -0.00986 1.93084 A20 1.86297 0.00029 0.00000 -0.00195 -0.00166 1.86131 A21 1.86316 0.00018 0.00000 0.00336 0.00307 1.86623 A22 2.08010 0.00061 0.00000 0.01087 0.01057 2.09067 A23 2.08338 -0.00034 0.00000 -0.00207 -0.00196 2.08142 A24 2.04359 -0.00018 0.00000 -0.00569 -0.00553 2.03806 A25 1.81349 -0.00403 0.00000 -0.03712 -0.03687 1.77662 A26 1.69076 -0.00180 0.00000 0.03540 0.03569 1.72645 A27 1.93707 -0.00093 0.00000 -0.00452 -0.00466 1.93242 A28 1.88315 0.00166 0.00000 0.00560 0.00561 1.88876 A29 2.19484 0.00152 0.00000 0.02325 0.02283 2.21767 A30 2.12954 -0.00322 0.00000 -0.02972 -0.02928 2.10025 A31 1.89312 -0.00160 0.00000 -0.00576 -0.00570 1.88742 A32 2.20790 0.00148 0.00000 0.00557 0.00508 2.21298 A33 2.10287 0.00006 0.00000 0.00357 0.00396 2.10683 A34 1.85410 -0.00033 0.00000 -0.00220 -0.00231 1.85178 A35 2.13713 -0.00001 0.00000 0.00163 0.00168 2.13881 A36 2.29185 0.00034 0.00000 0.00063 0.00068 2.29254 A37 1.84905 0.00114 0.00000 0.00355 0.00335 1.85241 A38 2.13910 -0.00059 0.00000 -0.00089 -0.00079 2.13832 A39 2.29499 -0.00056 0.00000 -0.00269 -0.00259 2.29240 A40 1.82298 -0.00210 0.00000 0.00533 0.00493 1.82790 A41 1.80915 -0.00021 0.00000 -0.00750 -0.00747 1.80168 D1 0.01096 0.00030 0.00000 -0.00115 -0.00113 0.00983 D2 2.91190 0.00005 0.00000 -0.00857 -0.00845 2.90345 D3 -2.86478 -0.00023 0.00000 -0.01483 -0.01496 -2.87974 D4 0.03616 -0.00048 0.00000 -0.02225 -0.02228 0.01388 D5 0.05723 0.00011 0.00000 0.00482 0.00489 0.06212 D6 2.81553 -0.00020 0.00000 -0.01506 -0.01499 2.80054 D7 2.93178 0.00070 0.00000 0.01865 0.01889 2.95066 D8 -0.59310 0.00039 0.00000 -0.00122 -0.00100 -0.59410 D9 0.60697 0.00007 0.00000 -0.00090 -0.00111 0.60586 D10 -2.95543 0.00028 0.00000 0.00589 0.00576 -2.94967 D11 -2.77729 -0.00011 0.00000 -0.00791 -0.00801 -2.78531 D12 -0.05651 0.00010 0.00000 -0.00113 -0.00114 -0.05765 D13 0.47087 0.00016 0.00000 0.04743 0.04731 0.51818 D14 2.64985 0.00005 0.00000 0.04744 0.04771 2.69755 D15 -1.61369 0.00006 0.00000 0.04807 0.04821 -1.56548 D16 -3.04509 -0.00010 0.00000 0.02865 0.02853 -3.01656 D17 -0.86611 -0.00021 0.00000 0.02866 0.02892 -0.83719 D18 1.15354 -0.00019 0.00000 0.02928 0.02942 1.18297 D19 0.12765 -0.00075 0.00000 -0.06671 -0.06661 0.06104 D20 2.30721 -0.00088 0.00000 -0.07027 -0.07013 2.23708 D21 -1.93393 -0.00048 0.00000 -0.06262 -0.06246 -1.99639 D22 -2.04646 0.00039 0.00000 -0.06505 -0.06494 -2.11141 D23 0.13311 0.00026 0.00000 -0.06861 -0.06847 0.06463 D24 2.17515 0.00066 0.00000 -0.06097 -0.06080 2.11434 D25 2.19524 -0.00020 0.00000 -0.06769 -0.06770 2.12753 D26 -1.90838 -0.00034 0.00000 -0.07125 -0.07123 -1.97961 D27 0.13366 0.00006 0.00000 -0.06361 -0.06356 0.07010 D28 -0.54854 0.00033 0.00000 -0.02835 -0.02787 -0.57641 D29 1.64513 -0.00044 0.00000 -0.03061 -0.03039 1.61474 D30 -2.57361 -0.00002 0.00000 -0.02835 -0.02797 -2.60158 D31 -0.65987 0.00075 0.00000 0.04865 0.04887 -0.61100 D32 2.89309 0.00059 0.00000 0.04127 0.04144 2.93453 D33 -2.83287 0.00017 0.00000 0.04097 0.04082 -2.79205 D34 0.72010 0.00001 0.00000 0.03359 0.03339 0.75349 D35 1.42455 -0.00001 0.00000 0.04325 0.04324 1.46779 D36 -1.30567 -0.00017 0.00000 0.03587 0.03581 -1.26986 D37 -1.50904 -0.00068 0.00000 -0.02214 -0.02204 -1.53107 D38 0.68264 -0.00084 0.00000 -0.01925 -0.01955 0.66309 D39 2.70830 -0.00059 0.00000 -0.02480 -0.02492 2.68337 D40 -0.41789 -0.00170 0.00000 0.02391 0.02348 -0.39441 D41 0.23673 -0.00173 0.00000 0.02548 0.02597 0.26270 D42 -0.12130 -0.00024 0.00000 -0.02100 -0.02099 -0.14229 D43 3.03419 -0.00032 0.00000 -0.02486 -0.02486 3.00934 D44 0.11916 0.00059 0.00000 0.02720 0.02724 0.14640 D45 -3.03130 0.00008 0.00000 0.02544 0.02551 -3.00579 D46 -0.00299 0.00040 0.00000 0.00986 0.00981 0.00682 D47 2.71731 0.00015 0.00000 0.01876 0.01880 2.73611 D48 -2.73926 0.00130 0.00000 0.02010 0.01996 -2.71931 D49 -0.01896 0.00105 0.00000 0.02901 0.02895 0.00998 D50 0.07410 -0.00004 0.00000 0.00644 0.00649 0.08058 D51 -3.08312 0.00005 0.00000 0.01078 0.01084 -3.07228 D52 2.82871 0.00038 0.00000 0.01110 0.01104 2.83975 D53 -0.32850 0.00046 0.00000 0.01544 0.01539 -0.31311 D54 -1.22290 -0.00165 0.00000 -0.02851 -0.02874 -1.25164 D55 2.37712 -0.00188 0.00000 -0.02679 -0.02687 2.35025 D56 -0.06906 -0.00064 0.00000 -0.02268 -0.02269 -0.09175 D57 3.08252 -0.00007 0.00000 -0.02072 -0.02078 3.06174 D58 -2.81929 -0.00084 0.00000 -0.03172 -0.03156 -2.85084 D59 0.33229 -0.00027 0.00000 -0.02976 -0.02964 0.30265 D60 1.36380 0.00044 0.00000 -0.02983 -0.03007 1.33373 D61 -2.24467 -0.00013 0.00000 -0.02184 -0.02204 -2.26672 Item Value Threshold Converged? Maximum Force 0.004354 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.107503 0.001800 NO RMS Displacement 0.024876 0.001200 NO Predicted change in Energy=-5.173243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801124 -0.669126 -0.721128 2 1 0 2.084958 -1.165334 -1.628281 3 6 0 1.766995 0.726073 -0.682238 4 1 0 2.016159 1.285310 -1.562388 5 6 0 1.194143 -1.376882 0.283975 6 1 0 1.062675 -2.436832 0.170408 7 6 0 1.182373 -0.841084 1.704956 8 6 0 1.200938 0.717955 1.752507 9 6 0 1.140909 1.341577 0.370022 10 1 0 0.952335 2.397842 0.323553 11 1 0 0.338864 -1.239301 2.252780 12 1 0 2.075241 -1.215840 2.194354 13 1 0 0.403833 1.099157 2.377758 14 1 0 2.135140 1.041753 2.199206 15 8 0 -0.793815 0.070364 -2.268844 16 6 0 -0.899057 -0.737967 -0.120452 17 6 0 -0.935079 0.629375 -0.043934 18 6 0 -0.876945 -1.121200 -1.550680 19 8 0 -0.906802 -2.188227 -2.080416 20 6 0 -0.946845 1.168005 -1.422716 21 8 0 -1.046805 2.283050 -1.831545 22 1 0 -1.293839 1.213661 0.771617 23 1 0 -1.230177 -1.430273 0.616225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072246 0.000000 3 C 1.396158 2.138579 0.000000 4 H 2.138640 2.452495 1.072144 0.000000 5 C 1.370976 2.120148 2.384145 3.342459 0.000000 6 H 2.113038 2.428385 3.350678 4.214980 1.074093 7 C 2.509642 3.468467 2.914869 3.986513 1.518685 8 C 2.898808 3.969635 2.499694 3.460492 2.558315 9 C 2.381054 3.342012 1.370430 2.122130 2.720341 10 H 3.349342 4.217667 2.114260 2.434383 3.782668 11 H 3.362652 4.256401 3.810063 4.872626 2.150958 12 H 2.978938 3.822981 3.484368 4.513574 2.109932 13 H 3.831755 4.899230 3.370605 4.261338 3.337557 14 H 3.401033 4.418530 2.921969 3.771347 3.225426 15 O 3.110623 3.197593 3.083021 3.141835 3.544486 16 C 2.767043 3.370539 3.093032 3.830315 2.225592 17 C 3.103466 3.853798 2.778127 3.383158 2.943837 18 C 2.839820 2.963248 3.340214 3.763174 2.778622 19 O 3.389424 3.193958 4.194907 4.569192 3.265364 20 C 3.379143 3.831261 2.847550 2.968613 3.738058 21 O 4.249597 4.662683 3.415049 3.232597 4.784598 22 H 3.918159 4.778640 3.423469 4.050778 3.624743 23 H 3.399506 4.012246 3.913933 4.760194 2.447564 6 7 8 9 10 6 H 0.000000 7 C 2.217110 0.000000 8 C 3.531973 1.559875 0.000000 9 C 3.784487 2.558862 1.517819 0.000000 10 H 4.838357 3.528716 2.219400 1.073972 0.000000 11 H 2.508835 1.081756 2.196428 3.293779 4.162580 12 H 2.571472 1.084972 2.167763 3.277429 4.221316 13 H 4.220153 2.196207 1.082419 2.152453 2.491425 14 H 4.167344 2.167284 1.084950 2.103403 2.599246 15 O 3.960118 4.530689 4.535381 3.510377 3.897014 16 C 2.611347 2.770397 3.168227 2.954069 3.668527 17 C 3.665868 3.115200 2.792422 2.233454 2.612443 18 C 2.907775 3.862437 4.314063 3.718346 4.386647 19 O 3.001142 4.528630 5.251645 4.759967 5.501590 20 C 4.423920 4.283963 3.859736 2.757309 2.858118 21 O 5.543916 5.218840 4.510799 3.243357 2.941800 22 H 4.386423 3.350332 2.726129 2.470959 2.578438 23 H 2.543439 2.711619 3.437491 3.655929 4.416275 11 12 13 14 15 11 H 0.000000 12 H 1.737518 0.000000 13 H 2.342697 2.861198 0.000000 14 H 2.903908 2.258392 1.741437 0.000000 15 O 4.841824 5.459481 4.907513 5.430086 0.000000 16 C 2.723236 3.799096 3.363570 4.213616 2.297838 17 C 3.223318 4.180524 2.806773 3.824654 2.298406 18 C 3.994802 4.769658 4.690736 5.273771 1.393734 19 O 4.607465 5.302054 5.692098 6.164523 2.269252 20 C 4.577930 5.281942 4.033940 4.757404 1.394334 21 O 5.568550 6.180393 4.606972 5.283233 2.269629 22 H 3.297966 4.390598 2.339848 3.718260 3.286572 23 H 2.275230 3.669095 3.488697 4.465658 3.281150 16 17 18 19 20 16 C 0.000000 17 C 1.369954 0.000000 18 C 1.480847 2.310449 0.000000 19 O 2.438191 3.476627 1.191663 0.000000 20 C 2.308875 1.480304 2.293844 3.420302 0.000000 21 O 3.475084 2.437761 3.420038 4.480386 1.191830 22 H 2.181855 1.065469 3.319403 4.456090 2.222068 23 H 1.063777 2.182897 2.217155 2.819741 3.314906 21 22 23 21 O 0.000000 22 H 2.825079 0.000000 23 H 4.451289 2.649261 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823550 -0.729205 1.420028 2 1 0 -0.289535 -1.278917 2.169931 3 6 0 -0.803416 0.666573 1.445697 4 1 0 -0.246851 1.172888 2.209485 5 6 0 -1.263696 -1.366670 0.288885 6 1 0 -1.116359 -2.426548 0.196012 7 6 0 -2.369734 -0.759713 -0.556506 8 6 0 -2.385106 0.798467 -0.485451 9 6 0 -1.240697 1.353033 0.343137 10 1 0 -1.065979 2.410817 0.280034 11 1 0 -2.296795 -1.104117 -1.579375 12 1 0 -3.310492 -1.136073 -0.168572 13 1 0 -2.384993 1.234640 -1.476100 14 1 0 -3.302251 1.116047 -0.000575 15 8 0 2.002278 0.009224 0.349797 16 6 0 0.348571 -0.686077 -1.086124 17 6 0 0.339477 0.683847 -1.086394 18 6 0 1.458901 -1.141513 -0.218568 19 8 0 1.873447 -2.232533 0.022028 20 6 0 1.449646 1.152299 -0.226524 21 8 0 1.858338 2.247793 0.004391 22 1 0 -0.074374 1.319124 -1.834976 23 1 0 -0.047245 -1.329998 -1.834667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368531 0.8963681 0.6732508 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9538534235 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.003040 -0.001038 0.008280 Ang= -1.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610301468 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0019 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 0.000594240 0.000170163 -0.000123568 2 1 -0.000040208 0.000020326 -0.000006326 3 6 -0.000017874 -0.000198295 -0.000060254 4 1 0.000001642 -0.000028281 -0.000007159 5 6 -0.000228011 0.000202916 0.000408745 6 1 -0.000059563 0.000006221 0.000018584 7 6 0.000183097 -0.000315718 -0.000088454 8 6 -0.000705095 0.000266332 -0.000155205 9 6 0.000049346 -0.000005505 0.000134555 10 1 0.000146416 -0.000015616 0.000067434 11 1 0.000065559 0.000170228 0.000166917 12 1 0.000150991 0.000067329 -0.000260376 13 1 0.000410048 -0.000450330 -0.000185665 14 1 -0.000172405 0.000167086 0.000243334 15 8 0.000060775 0.000025116 -0.000086489 16 6 0.000381560 -0.000259714 -0.000514372 17 6 -0.000091910 -0.000061050 0.000177212 18 6 -0.000177729 0.000274654 -0.000081374 19 8 -0.000097269 -0.000061374 -0.000027049 20 6 -0.000063765 0.000396119 0.000029986 21 8 -0.000038988 -0.000033301 -0.000064269 22 1 0.000137838 0.000119936 -0.000380745 23 1 -0.000488693 -0.000457243 0.000794537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794537 RMS 0.000248270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097341 RMS 0.000217497 Search for a saddle point. Step number 29 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27027 0.00045 0.00758 0.01208 0.01592 Eigenvalues --- 0.02110 0.02166 0.02220 0.02453 0.02961 Eigenvalues --- 0.02992 0.03245 0.03420 0.03565 0.04424 Eigenvalues --- 0.05142 0.05982 0.06268 0.06599 0.07261 Eigenvalues --- 0.07811 0.08082 0.09052 0.10111 0.11294 Eigenvalues --- 0.12446 0.12627 0.14088 0.14329 0.14525 Eigenvalues --- 0.17071 0.18780 0.20520 0.20797 0.22707 Eigenvalues --- 0.23397 0.23817 0.25221 0.26954 0.28708 Eigenvalues --- 0.29002 0.29348 0.31556 0.33515 0.36061 Eigenvalues --- 0.36138 0.36918 0.36994 0.37612 0.38970 Eigenvalues --- 0.39695 0.39832 0.39837 0.39929 0.40101 Eigenvalues --- 0.46074 0.48643 0.51192 0.53559 0.57190 Eigenvalues --- 0.89553 1.01867 1.03727 Eigenvectors required to have negative eigenvalues: A25 A26 R2 R19 R3 1 -0.30655 -0.30196 -0.21765 0.20896 0.18621 D9 D48 R5 D38 D28 1 0.18201 0.17964 0.17776 -0.17065 0.16695 RFO step: Lambda0=1.064452569D-06 Lambda=-2.96987536D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05527518 RMS(Int)= 0.00236398 Iteration 2 RMS(Cart)= 0.00429835 RMS(Int)= 0.00066024 Iteration 3 RMS(Cart)= 0.00000958 RMS(Int)= 0.00066021 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00066021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02625 -0.00001 0.00000 -0.00030 -0.00030 2.02595 R2 2.63836 -0.00020 0.00000 -0.00057 -0.00027 2.63808 R3 2.59077 0.00028 0.00000 0.00062 0.00076 2.59153 R4 2.02606 -0.00001 0.00000 0.00013 0.00013 2.02619 R5 2.58974 0.00011 0.00000 0.00148 0.00163 2.59137 R6 2.02974 0.00000 0.00000 -0.00008 -0.00008 2.02966 R7 2.86990 -0.00033 0.00000 -0.00447 -0.00457 2.86532 R8 2.94774 -0.00001 0.00000 -0.00012 0.00035 2.94809 R9 2.04422 0.00021 0.00000 -0.00098 -0.00076 2.04346 R10 2.05030 -0.00002 0.00000 -0.00046 -0.00046 2.04984 R11 2.86826 -0.00017 0.00000 -0.00337 -0.00349 2.86477 R12 2.04548 -0.00054 0.00000 -0.00674 -0.00640 2.03907 R13 2.05026 0.00000 0.00000 0.00055 0.00055 2.05081 R14 2.02951 -0.00004 0.00000 0.00001 0.00001 2.02953 R15 4.29956 0.00029 0.00000 0.12414 0.12386 4.42342 R16 4.42167 0.00009 0.00000 -0.15664 -0.15625 4.26542 R17 2.63377 0.00018 0.00000 0.00081 0.00106 2.63484 R18 2.63491 0.00006 0.00000 0.00050 0.00083 2.63574 R19 2.58884 0.00025 0.00000 0.00417 0.00304 2.59188 R20 2.79840 0.00014 0.00000 0.00152 0.00136 2.79976 R21 2.01025 0.00089 0.00000 0.01113 0.01060 2.02085 R22 2.79737 0.00009 0.00000 0.00089 0.00082 2.79819 R23 2.01344 -0.00027 0.00000 -0.00317 -0.00357 2.00987 R24 2.25192 0.00007 0.00000 0.00027 0.00027 2.25219 R25 2.25223 -0.00001 0.00000 -0.00047 -0.00047 2.25176 A1 2.08575 0.00002 0.00000 0.00022 0.00045 2.08620 A2 2.09271 0.00006 0.00000 0.00463 0.00474 2.09745 A3 2.07675 -0.00010 0.00000 -0.00519 -0.00544 2.07131 A4 2.08599 -0.00003 0.00000 -0.00127 -0.00105 2.08494 A5 2.07302 0.00002 0.00000 0.00452 0.00429 2.07731 A6 2.09698 0.00002 0.00000 -0.00386 -0.00376 2.09322 A7 2.07844 0.00001 0.00000 0.00281 0.00303 2.08147 A8 2.10280 -0.00001 0.00000 -0.01265 -0.01366 2.08914 A9 2.03324 -0.00004 0.00000 0.00173 0.00225 2.03549 A10 1.96172 0.00001 0.00000 0.00402 0.00187 1.96359 A11 1.92838 0.00038 0.00000 0.00971 0.00992 1.93830 A12 1.86901 -0.00021 0.00000 -0.01129 -0.01064 1.85837 A13 1.94096 -0.00034 0.00000 -0.01524 -0.01353 1.92743 A14 1.89830 0.00014 0.00000 0.00198 0.00233 1.90063 A15 1.86096 0.00003 0.00000 0.01128 0.01059 1.87155 A16 1.96320 0.00000 0.00000 0.00044 -0.00148 1.96172 A17 1.93996 -0.00008 0.00000 -0.00455 -0.00278 1.93718 A18 1.89767 0.00014 0.00000 0.00314 0.00327 1.90094 A19 1.93084 0.00025 0.00000 0.00191 0.00174 1.93258 A20 1.86131 -0.00014 0.00000 0.00930 0.00994 1.87125 A21 1.86623 -0.00018 0.00000 -0.01020 -0.01066 1.85557 A22 2.09067 -0.00003 0.00000 0.01323 0.01221 2.10288 A23 2.08142 0.00003 0.00000 -0.00322 -0.00290 2.07852 A24 2.03806 -0.00004 0.00000 -0.00607 -0.00545 2.03261 A25 1.77662 0.00110 0.00000 -0.04469 -0.04425 1.73237 A26 1.72645 0.00066 0.00000 0.05648 0.05615 1.78260 A27 1.93242 0.00005 0.00000 -0.00091 -0.00098 1.93143 A28 1.88876 -0.00031 0.00000 -0.00540 -0.00504 1.88372 A29 2.21767 -0.00015 0.00000 -0.00370 -0.00534 2.21233 A30 2.10025 0.00043 0.00000 0.00680 0.00811 2.10837 A31 1.88742 0.00029 0.00000 0.00350 0.00367 1.89108 A32 2.21298 -0.00010 0.00000 0.00548 0.00382 2.21680 A33 2.10683 -0.00020 0.00000 -0.00978 -0.00818 2.09865 A34 1.85178 0.00013 0.00000 0.00218 0.00173 1.85352 A35 2.13881 -0.00006 0.00000 -0.00065 -0.00043 2.13838 A36 2.29254 -0.00007 0.00000 -0.00148 -0.00126 2.29127 A37 1.85241 -0.00017 0.00000 -0.00201 -0.00232 1.85009 A38 2.13832 0.00001 0.00000 -0.00011 0.00004 2.13836 A39 2.29240 0.00016 0.00000 0.00215 0.00231 2.29471 A40 1.82790 0.00044 0.00000 -0.01574 -0.01773 1.81017 A41 1.80168 0.00000 0.00000 0.01925 0.01746 1.81914 D1 0.00983 -0.00006 0.00000 -0.01869 -0.01870 -0.00887 D2 2.90345 -0.00005 0.00000 -0.02195 -0.02155 2.88190 D3 -2.87974 0.00004 0.00000 -0.01787 -0.01827 -2.89801 D4 0.01388 0.00004 0.00000 -0.02113 -0.02112 -0.00724 D5 0.06212 0.00004 0.00000 0.00494 0.00509 0.06720 D6 2.80054 -0.00007 0.00000 -0.01732 -0.01704 2.78350 D7 2.95066 -0.00006 0.00000 0.00346 0.00401 2.95467 D8 -0.59410 -0.00017 0.00000 -0.01881 -0.01812 -0.61222 D9 0.60586 0.00004 0.00000 -0.01338 -0.01408 0.59178 D10 -2.94967 -0.00007 0.00000 -0.00419 -0.00478 -2.95445 D11 -2.78531 0.00004 0.00000 -0.01627 -0.01655 -2.80185 D12 -0.05765 -0.00007 0.00000 -0.00708 -0.00724 -0.06489 D13 0.51818 0.00019 0.00000 0.09569 0.09539 0.61357 D14 2.69755 0.00004 0.00000 0.08609 0.08659 2.78414 D15 -1.56548 0.00016 0.00000 0.09820 0.09829 -1.46719 D16 -3.01656 0.00009 0.00000 0.07433 0.07413 -2.94243 D17 -0.83719 -0.00006 0.00000 0.06474 0.06532 -0.77186 D18 1.18297 0.00006 0.00000 0.07684 0.07703 1.26000 D19 0.06104 -0.00007 0.00000 -0.12075 -0.12079 -0.05975 D20 2.23708 0.00020 0.00000 -0.12139 -0.12175 2.11533 D21 -1.99639 0.00001 0.00000 -0.13457 -0.13437 -2.13076 D22 -2.11141 -0.00032 0.00000 -0.12490 -0.12489 -2.23630 D23 0.06463 -0.00005 0.00000 -0.12555 -0.12585 -0.06122 D24 2.11434 -0.00024 0.00000 -0.13872 -0.13847 1.97588 D25 2.12753 -0.00024 0.00000 -0.13102 -0.13134 1.99619 D26 -1.97961 0.00003 0.00000 -0.13167 -0.13230 -2.11191 D27 0.07010 -0.00016 0.00000 -0.14484 -0.14491 -0.07482 D28 -0.57641 -0.00022 0.00000 -0.06695 -0.06645 -0.64286 D29 1.61474 -0.00018 0.00000 -0.06572 -0.06668 1.54806 D30 -2.60158 -0.00019 0.00000 -0.06491 -0.06502 -2.66660 D31 -0.61100 -0.00004 0.00000 0.09090 0.09114 -0.51987 D32 2.93453 0.00005 0.00000 0.08141 0.08162 3.01615 D33 -2.79205 -0.00012 0.00000 0.09508 0.09457 -2.69748 D34 0.75349 -0.00003 0.00000 0.08560 0.08505 0.83854 D35 1.46779 0.00004 0.00000 0.10095 0.10071 1.56850 D36 -1.26986 0.00013 0.00000 0.09147 0.09119 -1.17867 D37 -1.53107 0.00010 0.00000 -0.07581 -0.07538 -1.60645 D38 0.66309 0.00022 0.00000 -0.07718 -0.07807 0.58502 D39 2.68337 0.00009 0.00000 -0.07090 -0.07140 2.61198 D40 -0.39441 0.00009 0.00000 0.10193 0.10071 -0.29370 D41 0.26270 0.00052 0.00000 0.11915 0.12034 0.38304 D42 -0.14229 -0.00006 0.00000 -0.02153 -0.02157 -0.16386 D43 3.00934 -0.00009 0.00000 -0.02598 -0.02617 2.98316 D44 0.14640 0.00000 0.00000 0.01162 0.01168 0.15809 D45 -3.00579 0.00006 0.00000 0.01485 0.01489 -2.99090 D46 0.00682 -0.00006 0.00000 -0.01610 -0.01597 -0.00915 D47 2.73611 -0.00013 0.00000 -0.02064 -0.01981 2.71630 D48 -2.71931 -0.00008 0.00000 -0.01180 -0.01225 -2.73155 D49 0.00998 -0.00015 0.00000 -0.01634 -0.01608 -0.00610 D50 0.08058 0.00007 0.00000 0.02316 0.02307 0.10366 D51 -3.07228 0.00010 0.00000 0.02817 0.02825 -3.04403 D52 2.83975 -0.00006 0.00000 0.01651 0.01608 2.85583 D53 -0.31311 -0.00003 0.00000 0.02152 0.02126 -0.29185 D54 -1.25164 0.00031 0.00000 -0.06161 -0.06005 -1.31169 D55 2.35025 0.00046 0.00000 -0.05392 -0.05262 2.29762 D56 -0.09175 0.00004 0.00000 0.00337 0.00326 -0.08849 D57 3.06174 -0.00003 0.00000 -0.00023 -0.00033 3.06142 D58 -2.85084 0.00008 0.00000 0.00356 0.00368 -2.84716 D59 0.30265 0.00001 0.00000 -0.00004 0.00010 0.30275 D60 1.33373 -0.00028 0.00000 -0.07016 -0.07070 1.26303 D61 -2.26672 -0.00025 0.00000 -0.07185 -0.07204 -2.33876 Item Value Threshold Converged? Maximum Force 0.001097 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.198997 0.001800 NO RMS Displacement 0.055610 0.001200 NO Predicted change in Energy=-1.982032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.807308 -0.663560 -0.730681 2 1 0 2.081593 -1.146629 -1.647625 3 6 0 1.788263 0.730848 -0.666493 4 1 0 2.056288 1.302319 -1.533227 5 6 0 1.194812 -1.376741 0.267768 6 1 0 1.050502 -2.433961 0.145117 7 6 0 1.227253 -0.855996 1.691436 8 6 0 1.154919 0.700897 1.759598 9 6 0 1.152385 1.339795 0.384835 10 1 0 0.984259 2.399965 0.350148 11 1 0 0.437830 -1.296932 2.284491 12 1 0 2.169863 -1.182881 2.117193 13 1 0 0.299097 1.023403 2.332195 14 1 0 2.029836 1.071106 2.284211 15 8 0 -0.796077 0.040746 -2.271264 16 6 0 -0.910914 -0.719050 -0.103040 17 6 0 -0.925739 0.651780 -0.060719 18 6 0 -0.916426 -1.131516 -1.526026 19 8 0 -0.995390 -2.207454 -2.032506 20 6 0 -0.928324 1.161120 -1.451099 21 8 0 -1.010816 2.267352 -1.886194 22 1 0 -1.277299 1.264034 0.734739 23 1 0 -1.246899 -1.386589 0.661878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072089 0.000000 3 C 1.396014 2.138593 0.000000 4 H 2.137931 2.451748 1.072215 0.000000 5 C 1.371378 2.123219 2.380537 3.341120 0.000000 6 H 2.115206 2.436041 3.349480 4.217609 1.074050 7 C 2.498028 3.458857 2.897004 3.967880 1.516264 8 C 2.913562 3.985128 2.507576 3.466536 2.558071 9 C 2.384686 3.343145 1.371294 2.120709 2.719387 10 H 3.351236 4.215870 2.113275 2.429233 3.783467 11 H 3.371631 4.264515 3.826731 4.893923 2.155589 12 H 2.917452 3.766027 3.399542 4.417543 2.099686 13 H 3.808116 4.870862 3.360852 4.255232 3.290115 14 H 3.485421 4.514461 2.980065 3.824525 3.279522 15 O 3.105972 3.174865 3.119350 3.205036 3.524144 16 C 2.790295 3.394652 3.115324 3.864668 2.236993 17 C 3.106206 3.846634 2.781910 3.388800 2.952886 18 C 2.875810 3.000522 3.394487 3.841957 2.781215 19 O 3.454486 3.277393 4.271807 4.677662 3.283036 20 C 3.366324 3.797883 2.860171 2.989078 3.728664 21 O 4.226970 4.612501 3.418093 3.234656 4.773233 22 H 3.921463 4.771698 3.412536 4.032113 3.647339 23 H 3.433682 4.058354 3.931960 4.791633 2.473332 6 7 8 9 10 6 H 0.000000 7 C 2.216374 0.000000 8 C 3.527716 1.560063 0.000000 9 C 3.782734 2.556229 1.515971 0.000000 10 H 4.838725 3.529785 2.214161 1.073979 0.000000 11 H 2.499025 1.081354 2.186561 3.327403 4.208006 12 H 2.589836 1.084729 2.169472 3.224937 4.167121 13 H 4.159481 2.191846 1.079031 2.149514 2.508561 14 H 4.221411 2.170080 1.085244 2.109441 2.568988 15 O 3.920832 4.538832 4.526592 3.541030 3.950609 16 C 2.617184 2.794755 3.123033 2.955346 3.677678 17 C 3.670109 3.158926 2.764978 2.233939 2.621651 18 C 2.891001 3.875994 4.294593 3.746831 4.427639 19 O 2.996501 4.542501 5.240456 4.799942 5.551969 20 C 4.403210 4.311704 3.854903 2.780634 2.904686 21 O 5.520652 5.250113 4.520618 3.270684 2.999856 22 H 4.409249 3.417978 2.698729 2.455918 2.559862 23 H 2.577224 2.731839 3.366201 3.642318 4.406045 11 12 13 14 15 11 H 0.000000 12 H 1.743827 0.000000 13 H 2.324969 2.900635 0.000000 14 H 2.853434 2.264501 1.732060 0.000000 15 O 4.905794 5.436232 4.832893 5.458918 0.000000 16 C 2.802385 3.825671 3.229650 4.189467 2.300364 17 C 3.340181 4.206190 2.713736 3.796044 2.297104 18 C 4.047396 4.775025 4.583344 5.296216 1.394296 19 O 4.638926 5.318701 5.582539 6.207656 2.269611 20 C 4.675791 5.275017 3.979804 4.765642 1.394775 21 O 5.674268 6.168301 4.588909 5.298004 2.269839 22 H 3.449920 4.447640 2.257165 3.657215 3.280863 23 H 2.340774 3.719368 3.314834 4.405589 3.292999 16 17 18 19 20 16 C 0.000000 17 C 1.371564 0.000000 18 C 1.481569 2.308107 0.000000 19 O 2.438303 3.473905 1.191805 0.000000 20 C 2.313570 1.480740 2.293891 3.419038 0.000000 21 O 3.479687 2.439195 3.419201 4.477224 1.191580 22 H 2.183743 1.063579 3.313600 4.448409 2.215911 23 H 1.069389 2.186375 2.227374 2.827858 3.325203 21 22 23 21 O 0.000000 22 H 2.819033 0.000000 23 H 4.460907 2.651798 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828073 -0.682897 1.447900 2 1 0 -0.282293 -1.194387 2.215934 3 6 0 -0.845709 0.712885 1.429512 4 1 0 -0.319597 1.256930 2.189029 5 6 0 -1.247832 -1.361103 0.332321 6 1 0 -1.078390 -2.419676 0.266783 7 6 0 -2.381069 -0.801195 -0.505137 8 6 0 -2.366535 0.757699 -0.563731 9 6 0 -1.272625 1.357945 0.297220 10 1 0 -1.125623 2.418527 0.213633 11 1 0 -2.368434 -1.216643 -1.503421 12 1 0 -3.302075 -1.126463 -0.033347 13 1 0 -2.285285 1.105511 -1.581931 14 1 0 -3.313097 1.132720 -0.188054 15 8 0 1.999826 0.006847 0.364248 16 6 0 0.351531 -0.690787 -1.080779 17 6 0 0.348157 0.680771 -1.082991 18 6 0 1.469284 -1.142744 -0.219727 19 8 0 1.900453 -2.231467 0.002025 20 6 0 1.452429 1.151081 -0.215822 21 8 0 1.862698 2.245576 0.015744 22 1 0 -0.052379 1.318849 -1.833743 23 1 0 -0.053988 -1.332949 -1.833623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2352364 0.8899968 0.6705742 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7955852387 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008265 0.002488 -0.002355 Ang= 1.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610184081 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0019 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 -0.002278398 -0.000880843 0.000434760 2 1 0.000083379 -0.000052072 0.000003454 3 6 -0.000474106 0.000924890 0.000342581 4 1 0.000034794 0.000103763 0.000048531 5 6 0.000712381 -0.000840768 -0.001217692 6 1 0.000002234 0.000026215 -0.000119440 7 6 -0.000818086 0.001494395 0.000375449 8 6 0.002445583 -0.000567027 0.000632727 9 6 0.000205753 0.000161562 -0.000683257 10 1 -0.000348006 0.000053320 -0.000208971 11 1 0.000363699 -0.001300001 -0.000212783 12 1 -0.000294233 -0.000050149 0.000799958 13 1 -0.001660824 0.000649667 0.000717003 14 1 0.000561491 -0.000391111 -0.000633572 15 8 -0.000541218 0.000015584 0.000152196 16 6 -0.000503988 0.001174545 0.001606753 17 6 0.000055240 -0.000732912 -0.000756283 18 6 0.000681069 -0.000980462 0.000314053 19 8 0.000520504 0.000230668 0.000086398 20 6 0.000212039 -0.001295698 -0.000210249 21 8 0.000206560 0.000050776 0.000220862 22 1 -0.000299172 0.000429322 0.000975822 23 1 0.001133304 0.001776336 -0.002668299 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668299 RMS 0.000849947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004826847 RMS 0.000878925 Search for a saddle point. Step number 30 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 19 20 21 22 23 24 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27366 0.00120 0.00741 0.00919 0.01575 Eigenvalues --- 0.01988 0.02163 0.02214 0.02430 0.02910 Eigenvalues --- 0.02982 0.03243 0.03434 0.03633 0.04414 Eigenvalues --- 0.05104 0.05910 0.06241 0.06584 0.07258 Eigenvalues --- 0.07807 0.08068 0.08996 0.10089 0.11298 Eigenvalues --- 0.12035 0.12605 0.14074 0.14130 0.14525 Eigenvalues --- 0.16956 0.18751 0.20528 0.20770 0.22836 Eigenvalues --- 0.23391 0.23817 0.25338 0.26929 0.28712 Eigenvalues --- 0.28999 0.29336 0.31502 0.33498 0.36054 Eigenvalues --- 0.36118 0.36927 0.36959 0.37585 0.38997 Eigenvalues --- 0.39675 0.39832 0.39838 0.39927 0.40100 Eigenvalues --- 0.45963 0.48622 0.51168 0.53549 0.57047 Eigenvalues --- 0.89078 1.01861 1.03709 Eigenvectors required to have negative eigenvalues: A26 A25 R2 R19 R3 1 0.30819 0.30381 0.21519 -0.20814 -0.18508 D9 D48 R5 D38 D28 1 -0.18424 -0.17900 -0.17636 0.17344 -0.17300 RFO step: Lambda0=2.481024080D-05 Lambda=-3.85453450D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02241184 RMS(Int)= 0.00036326 Iteration 2 RMS(Cart)= 0.00054378 RMS(Int)= 0.00010522 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00010522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02595 0.00004 0.00000 0.00019 0.00019 2.02614 R2 2.63808 0.00102 0.00000 0.00113 0.00118 2.63927 R3 2.59153 -0.00103 0.00000 -0.00199 -0.00197 2.58956 R4 2.02619 0.00002 0.00000 -0.00004 -0.00004 2.02615 R5 2.59137 -0.00073 0.00000 -0.00166 -0.00162 2.58974 R6 2.02966 -0.00001 0.00000 -0.00008 -0.00008 2.02958 R7 2.86532 0.00106 0.00000 0.00322 0.00320 2.86852 R8 2.94809 0.00006 0.00000 -0.00005 0.00001 2.94811 R9 2.04346 -0.00082 0.00000 0.00041 0.00042 2.04389 R10 2.04984 0.00007 0.00000 0.00048 0.00048 2.05032 R11 2.86477 0.00060 0.00000 0.00357 0.00355 2.86832 R12 2.03907 0.00147 0.00000 0.00548 0.00556 2.04463 R13 2.05081 0.00001 0.00000 -0.00059 -0.00059 2.05022 R14 2.02953 0.00011 0.00000 0.00011 0.00011 2.02964 R15 4.42342 -0.00077 0.00000 -0.04070 -0.04078 4.38264 R16 4.26542 -0.00008 0.00000 0.08151 0.08161 4.34703 R17 2.63484 -0.00057 0.00000 -0.00045 -0.00042 2.63441 R18 2.63574 -0.00029 0.00000 -0.00143 -0.00138 2.63437 R19 2.59188 -0.00126 0.00000 -0.00300 -0.00316 2.58872 R20 2.79976 -0.00037 0.00000 -0.00143 -0.00146 2.79830 R21 2.02085 -0.00274 0.00000 -0.00826 -0.00834 2.01251 R22 2.79819 -0.00012 0.00000 0.00035 0.00035 2.79854 R23 2.00987 0.00131 0.00000 0.00292 0.00286 2.01273 R24 2.25219 -0.00028 0.00000 -0.00019 -0.00019 2.25200 R25 2.25176 -0.00005 0.00000 0.00025 0.00025 2.25201 A1 2.08620 -0.00011 0.00000 -0.00057 -0.00053 2.08567 A2 2.09745 -0.00023 0.00000 -0.00237 -0.00236 2.09509 A3 2.07131 0.00045 0.00000 0.00367 0.00363 2.07494 A4 2.08494 0.00015 0.00000 0.00077 0.00080 2.08574 A5 2.07731 -0.00007 0.00000 -0.00231 -0.00234 2.07497 A6 2.09322 -0.00007 0.00000 0.00140 0.00141 2.09463 A7 2.08147 -0.00005 0.00000 -0.00136 -0.00134 2.08013 A8 2.08914 0.00004 0.00000 0.00680 0.00661 2.09575 A9 2.03549 0.00021 0.00000 0.00001 0.00008 2.03557 A10 1.96359 -0.00006 0.00000 -0.00032 -0.00067 1.96292 A11 1.93830 -0.00174 0.00000 -0.00609 -0.00603 1.93227 A12 1.85837 0.00107 0.00000 0.00576 0.00586 1.86423 A13 1.92743 0.00151 0.00000 0.00980 0.01006 1.93749 A14 1.90063 -0.00075 0.00000 -0.00234 -0.00227 1.89836 A15 1.87155 -0.00005 0.00000 -0.00738 -0.00749 1.86406 A16 1.96172 0.00019 0.00000 0.00176 0.00147 1.96319 A17 1.93718 0.00044 0.00000 0.00140 0.00168 1.93886 A18 1.90094 -0.00066 0.00000 -0.00261 -0.00261 1.89833 A19 1.93258 -0.00135 0.00000 -0.00232 -0.00236 1.93022 A20 1.87125 0.00061 0.00000 -0.00599 -0.00589 1.86536 A21 1.85557 0.00082 0.00000 0.00783 0.00777 1.86334 A22 2.10288 0.00008 0.00000 -0.00460 -0.00477 2.09811 A23 2.07852 -0.00004 0.00000 0.00112 0.00117 2.07968 A24 2.03261 0.00014 0.00000 0.00195 0.00205 2.03467 A25 1.73237 -0.00483 0.00000 0.01332 0.01343 1.74579 A26 1.78260 -0.00356 0.00000 -0.02426 -0.02431 1.75830 A27 1.93143 -0.00029 0.00000 0.00054 0.00049 1.93192 A28 1.88372 0.00102 0.00000 0.00435 0.00440 1.88812 A29 2.21233 0.00047 0.00000 0.00499 0.00478 2.21711 A30 2.10837 -0.00141 0.00000 -0.00701 -0.00685 2.10151 A31 1.89108 -0.00092 0.00000 -0.00333 -0.00334 1.88775 A32 2.21680 0.00045 0.00000 -0.00064 -0.00088 2.21591 A33 2.09865 0.00053 0.00000 0.00380 0.00405 2.10270 A34 1.85352 -0.00037 0.00000 -0.00118 -0.00128 1.85224 A35 2.13838 0.00013 0.00000 0.00011 0.00016 2.13854 A36 2.29127 0.00024 0.00000 0.00105 0.00110 2.29237 A37 1.85009 0.00060 0.00000 0.00233 0.00228 1.85237 A38 2.13836 -0.00006 0.00000 0.00000 0.00003 2.13839 A39 2.29471 -0.00053 0.00000 -0.00236 -0.00233 2.29237 A40 1.81017 -0.00130 0.00000 0.00302 0.00274 1.81291 A41 1.81914 0.00001 0.00000 -0.00355 -0.00375 1.81538 D1 -0.00887 0.00015 0.00000 0.00728 0.00728 -0.00159 D2 2.88190 0.00019 0.00000 0.00684 0.00691 2.88880 D3 -2.89801 -0.00028 0.00000 0.00443 0.00436 -2.89365 D4 -0.00724 -0.00024 0.00000 0.00398 0.00399 -0.00325 D5 0.06720 -0.00021 0.00000 -0.00602 -0.00600 0.06121 D6 2.78350 0.00036 0.00000 0.00825 0.00830 2.79180 D7 2.95467 0.00024 0.00000 -0.00287 -0.00278 2.95189 D8 -0.61222 0.00081 0.00000 0.01140 0.01152 -0.60070 D9 0.59178 -0.00035 0.00000 0.00769 0.00757 0.59934 D10 -2.95445 0.00019 0.00000 0.00386 0.00376 -2.95069 D11 -2.80185 -0.00029 0.00000 0.00714 0.00710 -2.79475 D12 -0.06489 0.00026 0.00000 0.00332 0.00329 -0.06160 D13 0.61357 -0.00076 0.00000 -0.04028 -0.04032 0.57325 D14 2.78414 -0.00014 0.00000 -0.03227 -0.03221 2.75193 D15 -1.46719 -0.00049 0.00000 -0.04091 -0.04091 -1.50810 D16 -2.94243 -0.00027 0.00000 -0.02675 -0.02676 -2.96919 D17 -0.77186 0.00034 0.00000 -0.01874 -0.01865 -0.79052 D18 1.26000 -0.00001 0.00000 -0.02739 -0.02736 1.23264 D19 -0.05975 0.00008 0.00000 0.04805 0.04803 -0.01172 D20 2.11533 -0.00121 0.00000 0.04738 0.04731 2.16264 D21 -2.13076 -0.00036 0.00000 0.05614 0.05616 -2.07460 D22 -2.23630 0.00125 0.00000 0.04880 0.04877 -2.18753 D23 -0.06122 -0.00004 0.00000 0.04813 0.04805 -0.01317 D24 1.97588 0.00081 0.00000 0.05689 0.05690 2.03277 D25 1.99619 0.00088 0.00000 0.05348 0.05342 2.04961 D26 -2.11191 -0.00041 0.00000 0.05281 0.05270 -2.05921 D27 -0.07482 0.00044 0.00000 0.06157 0.06155 -0.01327 D28 -0.64286 0.00119 0.00000 0.01807 0.01815 -0.62470 D29 1.54806 0.00095 0.00000 0.02044 0.02027 1.56833 D30 -2.66660 0.00086 0.00000 0.01869 0.01863 -2.64797 D31 -0.51987 0.00042 0.00000 -0.03605 -0.03601 -0.55588 D32 3.01615 -0.00007 0.00000 -0.03219 -0.03215 2.98400 D33 -2.69748 0.00073 0.00000 -0.03742 -0.03751 -2.73499 D34 0.83854 0.00023 0.00000 -0.03356 -0.03365 0.80489 D35 1.56850 0.00012 0.00000 -0.04212 -0.04217 1.52633 D36 -1.17867 -0.00038 0.00000 -0.03826 -0.03832 -1.21698 D37 -1.60645 -0.00078 0.00000 0.02583 0.02584 -1.58061 D38 0.58502 -0.00120 0.00000 0.02743 0.02724 0.61226 D39 2.61198 -0.00071 0.00000 0.02356 0.02342 2.63539 D40 -0.29370 0.00036 0.00000 -0.02951 -0.02967 -0.32337 D41 0.38304 -0.00169 0.00000 -0.04419 -0.04398 0.33906 D42 -0.16386 0.00035 0.00000 0.01704 0.01702 -0.14683 D43 2.98316 0.00046 0.00000 0.02037 0.02031 3.00347 D44 0.15809 -0.00013 0.00000 -0.01124 -0.01123 0.14685 D45 -2.99090 -0.00031 0.00000 -0.01381 -0.01381 -3.00471 D46 -0.00915 0.00019 0.00000 0.00913 0.00917 0.00001 D47 2.71630 0.00041 0.00000 0.00948 0.00964 2.72594 D48 -2.73155 0.00031 0.00000 0.00505 0.00500 -2.72655 D49 -0.00610 0.00053 0.00000 0.00540 0.00547 -0.00063 D50 0.10366 -0.00028 0.00000 -0.01595 -0.01599 0.08766 D51 -3.04403 -0.00041 0.00000 -0.01970 -0.01969 -3.06371 D52 2.85583 0.00010 0.00000 -0.00896 -0.00906 2.84677 D53 -0.29185 -0.00003 0.00000 -0.01270 -0.01276 -0.30461 D54 -1.31169 -0.00149 0.00000 0.01407 0.01435 -1.29733 D55 2.29762 -0.00195 0.00000 0.00663 0.00690 2.30452 D56 -0.08849 -0.00005 0.00000 0.00082 0.00080 -0.08769 D57 3.06142 0.00015 0.00000 0.00370 0.00368 3.06510 D58 -2.84716 -0.00026 0.00000 0.00159 0.00159 -2.84557 D59 0.30275 -0.00006 0.00000 0.00446 0.00447 0.30722 D60 1.26303 0.00061 0.00000 0.02411 0.02414 1.28717 D61 -2.33876 0.00055 0.00000 0.02286 0.02294 -2.31582 Item Value Threshold Converged? Maximum Force 0.004827 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.099371 0.001800 NO RMS Displacement 0.022281 0.001200 NO Predicted change in Energy=-1.915080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.795709 -0.664249 -0.729219 2 1 0 2.069400 -1.151046 -1.644483 3 6 0 1.773145 0.731053 -0.672430 4 1 0 2.031187 1.299255 -1.544301 5 6 0 1.191980 -1.377401 0.273153 6 1 0 1.050232 -2.435012 0.151248 7 6 0 1.211042 -0.853210 1.697602 8 6 0 1.174470 0.705186 1.759928 9 6 0 1.144641 1.340653 0.381828 10 1 0 0.968148 2.399437 0.344602 11 1 0 0.403505 -1.283418 2.274332 12 1 0 2.136156 -1.198920 2.146868 13 1 0 0.341110 1.051475 2.356800 14 1 0 2.076963 1.056208 2.249179 15 8 0 -0.792204 0.048151 -2.271138 16 6 0 -0.906612 -0.720575 -0.108069 17 6 0 -0.929530 0.648150 -0.056429 18 6 0 -0.893344 -1.129093 -1.531339 19 8 0 -0.942805 -2.204656 -2.042103 20 6 0 -0.931731 1.162459 -1.445175 21 8 0 -1.016538 2.271139 -1.873911 22 1 0 -1.286900 1.252938 0.744160 23 1 0 -1.241701 -1.396470 0.643634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072187 0.000000 3 C 1.396639 2.138913 0.000000 4 H 2.138962 2.452645 1.072194 0.000000 5 C 1.370337 2.120950 2.382741 3.342438 0.000000 6 H 2.113423 2.431444 3.350374 4.216859 1.074008 7 C 2.503398 3.463383 2.905666 3.976893 1.517958 8 C 2.908117 3.979511 2.505083 3.464796 2.558901 9 C 2.382845 3.342107 1.370434 2.120767 2.720637 10 H 3.350242 4.216058 2.113263 2.430722 3.784139 11 H 3.367925 4.260263 3.823272 4.888917 2.152962 12 H 2.945106 3.792241 3.435842 4.458321 2.105738 13 H 3.818780 4.883477 3.365951 4.258679 3.311345 14 H 3.451077 4.475783 2.955306 3.801535 3.257350 15 O 3.095533 3.165367 3.098909 3.172553 3.527407 16 C 2.773363 3.376762 3.099488 3.843585 2.231779 17 C 3.098704 3.840911 2.773225 3.376914 2.951658 18 C 2.844377 2.964984 3.362741 3.801305 2.768830 19 O 3.405287 3.215832 4.227383 4.622751 3.256081 20 C 3.359820 3.794577 2.845980 2.967731 3.730106 21 O 4.223216 4.613783 3.405547 3.215871 4.774858 22 H 3.917771 4.769644 3.412178 4.030993 3.644910 23 H 3.412731 4.032258 3.917610 4.771351 2.461792 6 7 8 9 10 6 H 0.000000 7 C 2.217920 0.000000 8 C 3.530457 1.560070 0.000000 9 C 3.783877 2.559043 1.517849 0.000000 10 H 4.839010 3.531191 2.217250 1.074038 0.000000 11 H 2.500382 1.081579 2.193980 3.319127 4.195962 12 H 2.586436 1.084985 2.167990 3.247752 4.190534 13 H 4.186037 2.195255 1.081971 2.151696 2.501822 14 H 4.200489 2.167933 1.084932 2.106450 2.580920 15 O 3.927929 4.536116 4.533100 3.529896 3.933126 16 C 2.614532 2.786126 3.138966 2.948949 3.667985 17 C 3.669942 3.148452 2.780148 2.230205 2.613238 18 C 2.883402 3.864015 4.298008 3.730045 4.408495 19 O 2.972549 4.522262 5.235024 4.775153 5.526823 20 C 4.406648 4.304817 3.862365 2.771465 2.888418 21 O 5.524550 5.242077 4.522998 3.259580 2.979470 22 H 4.406212 3.403619 2.718485 2.459953 2.561122 23 H 2.563976 2.724321 3.391305 3.640744 4.402472 11 12 13 14 15 11 H 0.000000 12 H 1.739387 0.000000 13 H 2.337183 2.886267 0.000000 14 H 2.876621 2.258223 1.739192 0.000000 15 O 4.885089 5.445113 4.869176 5.448080 0.000000 16 C 2.776515 3.817328 3.282157 4.197058 2.298456 17 C 3.307626 4.202929 2.756968 3.810688 2.298650 18 C 4.023526 4.765706 4.625622 5.281154 1.394072 19 O 4.614417 5.295185 5.621492 6.177972 2.269422 20 C 4.647570 5.281176 4.010917 4.765688 1.394046 21 O 5.644406 6.176362 4.607570 5.295817 2.269314 22 H 3.410572 4.438075 2.300350 3.690442 3.284548 23 H 2.319194 3.702520 3.381222 4.427972 3.284034 16 17 18 19 20 16 C 0.000000 17 C 1.369891 0.000000 18 C 1.480798 2.309819 0.000000 19 O 2.438092 3.475857 1.191705 0.000000 20 C 2.309611 1.480923 2.293493 3.419636 0.000000 21 O 3.475721 2.438217 3.419665 4.479560 1.191712 22 H 2.183040 1.065093 3.317658 4.453832 2.219801 23 H 1.064977 2.183578 2.218863 2.820583 3.317729 21 22 23 21 O 0.000000 22 H 2.822078 0.000000 23 H 4.454221 2.651699 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814611 -0.695711 1.433403 2 1 0 -0.267963 -1.222547 2.190506 3 6 0 -0.815971 0.700927 1.432297 4 1 0 -0.271574 1.230095 2.189405 5 6 0 -1.254148 -1.358980 0.317739 6 1 0 -1.093652 -2.418150 0.240969 7 6 0 -2.381807 -0.779437 -0.516953 8 6 0 -2.375508 0.780591 -0.526514 9 6 0 -1.253188 1.361655 0.314098 10 1 0 -1.093283 2.420857 0.236129 11 1 0 -2.353952 -1.173507 -1.523802 12 1 0 -3.309969 -1.122047 -0.071614 13 1 0 -2.331234 1.163525 -1.537485 14 1 0 -3.306613 1.136022 -0.097809 15 8 0 2.002031 -0.002990 0.352204 16 6 0 0.343831 -0.683934 -1.086402 17 6 0 0.346194 0.685955 -1.085624 18 6 0 1.453272 -1.148383 -0.222580 19 8 0 1.864711 -2.242300 0.010281 20 6 0 1.457471 1.145106 -0.221115 21 8 0 1.872231 2.237252 0.014190 22 1 0 -0.056059 1.327506 -1.834643 23 1 0 -0.060696 -1.324190 -1.835138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369864 0.8952759 0.6726137 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7602476897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003287 -0.002304 0.003276 Ang= -0.59 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610363866 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0019 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 0.000255249 0.000388339 -0.000148001 2 1 0.000007140 0.000024096 -0.000008335 3 6 0.000166265 -0.000382523 -0.000159775 4 1 0.000002781 -0.000028547 -0.000009303 5 6 0.000079609 -0.000060700 0.000314053 6 1 -0.000047701 0.000005380 -0.000008879 7 6 -0.000143349 0.000147037 -0.000207808 8 6 -0.000131511 0.000178595 0.000045247 9 6 0.000038757 0.000083158 0.000220512 10 1 -0.000029188 0.000002360 0.000009658 11 1 -0.000050952 -0.000157179 -0.000056362 12 1 -0.000054804 -0.000061767 0.000005882 13 1 0.000227914 -0.000087190 -0.000023651 14 1 0.000011567 0.000045366 -0.000005761 15 8 -0.000015312 -0.000003447 0.000059224 16 6 -0.000088744 -0.000298525 -0.000141279 17 6 -0.000212190 0.000091567 -0.000113266 18 6 -0.000141696 0.000036263 0.000017433 19 8 0.000046464 -0.000081073 -0.000034983 20 6 0.000078014 0.000083901 0.000018544 21 8 -0.000035395 0.000040637 0.000005138 22 1 0.000030154 -0.000022701 -0.000003661 23 1 0.000006928 0.000056953 0.000225371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388339 RMS 0.000128242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856040 RMS 0.000149175 Search for a saddle point. Step number 31 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 20 21 22 23 24 25 26 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27309 0.00088 0.00696 0.00877 0.01557 Eigenvalues --- 0.01898 0.02150 0.02194 0.02411 0.02885 Eigenvalues --- 0.02978 0.03262 0.03426 0.03619 0.04421 Eigenvalues --- 0.05078 0.05931 0.06192 0.06593 0.07256 Eigenvalues --- 0.07821 0.08061 0.08970 0.10042 0.11327 Eigenvalues --- 0.11731 0.12596 0.14031 0.14108 0.14526 Eigenvalues --- 0.16936 0.18792 0.20529 0.20788 0.22792 Eigenvalues --- 0.23393 0.23808 0.25314 0.26951 0.28734 Eigenvalues --- 0.29014 0.29367 0.31535 0.33524 0.36062 Eigenvalues --- 0.36129 0.36942 0.36980 0.37602 0.39049 Eigenvalues --- 0.39664 0.39832 0.39838 0.39927 0.40093 Eigenvalues --- 0.46050 0.48641 0.51183 0.53557 0.57200 Eigenvalues --- 0.89421 1.01864 1.03723 Eigenvectors required to have negative eigenvalues: A25 A26 R2 R19 R3 1 0.30803 0.30725 0.21618 -0.20825 -0.18544 D9 D48 R5 D38 D28 1 -0.18316 -0.18020 -0.17689 0.17220 -0.17000 RFO step: Lambda0=1.273879745D-06 Lambda=-1.55811178D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00838448 RMS(Int)= 0.00005964 Iteration 2 RMS(Cart)= 0.00009872 RMS(Int)= 0.00001981 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02614 0.00000 0.00000 -0.00001 -0.00001 2.02613 R2 2.63927 -0.00034 0.00000 -0.00182 -0.00181 2.63745 R3 2.58956 0.00027 0.00000 0.00168 0.00169 2.59125 R4 2.02615 -0.00001 0.00000 -0.00003 -0.00003 2.02612 R5 2.58974 0.00024 0.00000 0.00144 0.00145 2.59119 R6 2.02958 0.00000 0.00000 0.00005 0.00005 2.02964 R7 2.86852 -0.00014 0.00000 -0.00087 -0.00087 2.86766 R8 2.94811 0.00006 0.00000 -0.00027 -0.00025 2.94786 R9 2.04389 0.00021 0.00000 0.00027 0.00028 2.04416 R10 2.05032 -0.00002 0.00000 -0.00004 -0.00004 2.05029 R11 2.86832 -0.00007 0.00000 -0.00070 -0.00070 2.86762 R12 2.04463 -0.00011 0.00000 -0.00155 -0.00154 2.04309 R13 2.05022 0.00002 0.00000 0.00017 0.00017 2.05040 R14 2.02964 0.00001 0.00000 -0.00005 -0.00005 2.02959 R15 4.38264 0.00003 0.00000 -0.03857 -0.03857 4.34407 R16 4.34703 0.00017 0.00000 0.02378 0.02378 4.37081 R17 2.63441 0.00008 0.00000 0.00009 0.00010 2.63452 R18 2.63437 0.00005 0.00000 0.00015 0.00015 2.63452 R19 2.58872 0.00018 0.00000 0.00165 0.00161 2.59033 R20 2.79830 -0.00002 0.00000 -0.00007 -0.00007 2.79823 R21 2.01251 0.00002 0.00000 0.00080 0.00079 2.01330 R22 2.79854 -0.00005 0.00000 -0.00046 -0.00046 2.79808 R23 2.01273 -0.00001 0.00000 0.00019 0.00017 2.01291 R24 2.25200 0.00009 0.00000 0.00011 0.00011 2.25210 R25 2.25201 0.00004 0.00000 0.00007 0.00007 2.25208 A1 2.08567 -0.00003 0.00000 0.00008 0.00008 2.08575 A2 2.09509 0.00004 0.00000 -0.00025 -0.00024 2.09484 A3 2.07494 -0.00002 0.00000 -0.00015 -0.00015 2.07479 A4 2.08574 -0.00004 0.00000 -0.00010 -0.00009 2.08564 A5 2.07497 0.00001 0.00000 -0.00007 -0.00008 2.07489 A6 2.09463 0.00003 0.00000 0.00049 0.00049 2.09512 A7 2.08013 0.00000 0.00000 -0.00035 -0.00034 2.07979 A8 2.09575 0.00000 0.00000 0.00169 0.00166 2.09741 A9 2.03557 -0.00001 0.00000 -0.00073 -0.00071 2.03486 A10 1.96292 -0.00001 0.00000 0.00034 0.00028 1.96320 A11 1.93227 0.00022 0.00000 -0.00190 -0.00190 1.93037 A12 1.86423 -0.00016 0.00000 0.00070 0.00072 1.86495 A13 1.93749 -0.00008 0.00000 0.00114 0.00120 1.93869 A14 1.89836 0.00012 0.00000 0.00047 0.00047 1.89883 A15 1.86406 -0.00011 0.00000 -0.00078 -0.00081 1.86325 A16 1.96319 -0.00003 0.00000 -0.00020 -0.00026 1.96293 A17 1.93886 -0.00016 0.00000 -0.00082 -0.00076 1.93810 A18 1.89833 0.00016 0.00000 0.00042 0.00042 1.89875 A19 1.93022 0.00025 0.00000 0.00136 0.00135 1.93156 A20 1.86536 -0.00016 0.00000 -0.00073 -0.00071 1.86466 A21 1.86334 -0.00007 0.00000 -0.00003 -0.00005 1.86329 A22 2.09811 -0.00002 0.00000 -0.00232 -0.00235 2.09577 A23 2.07968 0.00002 0.00000 0.00035 0.00036 2.08004 A24 2.03467 -0.00001 0.00000 0.00099 0.00101 2.03568 A25 1.74579 0.00086 0.00000 0.01171 0.01174 1.75754 A26 1.75830 0.00070 0.00000 -0.00935 -0.00935 1.74895 A27 1.93192 0.00010 0.00000 0.00078 0.00077 1.93270 A28 1.88812 -0.00003 0.00000 -0.00038 -0.00037 1.88775 A29 2.21711 -0.00007 0.00000 -0.00284 -0.00290 2.21421 A30 2.10151 0.00011 0.00000 0.00311 0.00315 2.10467 A31 1.88775 0.00007 0.00000 0.00033 0.00034 1.88809 A32 2.21591 -0.00007 0.00000 -0.00129 -0.00135 2.21456 A33 2.10270 0.00002 0.00000 0.00033 0.00038 2.10308 A34 1.85224 -0.00005 0.00000 -0.00008 -0.00009 1.85215 A35 2.13854 0.00003 0.00000 -0.00021 -0.00020 2.13833 A36 2.29237 0.00003 0.00000 0.00027 0.00028 2.29265 A37 1.85237 -0.00008 0.00000 -0.00034 -0.00035 1.85202 A38 2.13839 0.00007 0.00000 0.00012 0.00012 2.13851 A39 2.29237 0.00002 0.00000 0.00023 0.00023 2.29260 A40 1.81291 0.00028 0.00000 0.00248 0.00243 1.81534 A41 1.81538 0.00014 0.00000 -0.00009 -0.00012 1.81527 D1 -0.00159 0.00000 0.00000 0.00285 0.00284 0.00125 D2 2.88880 -0.00002 0.00000 0.00431 0.00432 2.89313 D3 -2.89365 0.00004 0.00000 0.00428 0.00426 -2.88939 D4 -0.00325 0.00002 0.00000 0.00575 0.00574 0.00249 D5 0.06121 0.00001 0.00000 0.00011 0.00012 0.06132 D6 2.79180 -0.00003 0.00000 0.00160 0.00160 2.79341 D7 2.95189 -0.00005 0.00000 -0.00128 -0.00126 2.95063 D8 -0.60070 -0.00009 0.00000 0.00021 0.00023 -0.60048 D9 0.59934 0.00007 0.00000 0.00194 0.00192 0.60126 D10 -2.95069 0.00002 0.00000 -0.00051 -0.00052 -2.95122 D11 -2.79475 0.00004 0.00000 0.00333 0.00332 -2.79144 D12 -0.06160 -0.00001 0.00000 0.00088 0.00088 -0.06073 D13 0.57325 0.00005 0.00000 -0.01404 -0.01405 0.55920 D14 2.75193 0.00011 0.00000 -0.01374 -0.01371 2.73822 D15 -1.50810 0.00001 0.00000 -0.01526 -0.01525 -1.52335 D16 -2.96919 0.00001 0.00000 -0.01252 -0.01254 -2.98173 D17 -0.79052 0.00007 0.00000 -0.01222 -0.01220 -0.80271 D18 1.23264 -0.00003 0.00000 -0.01374 -0.01373 1.21891 D19 -0.01172 0.00004 0.00000 0.02013 0.02013 0.00841 D20 2.16264 0.00022 0.00000 0.02114 0.02113 2.18377 D21 -2.07460 0.00014 0.00000 0.02088 0.02089 -2.05371 D22 -2.18753 -0.00019 0.00000 0.02150 0.02150 -2.16603 D23 -0.01317 -0.00001 0.00000 0.02250 0.02250 0.00933 D24 2.03277 -0.00008 0.00000 0.02225 0.02226 2.05503 D25 2.04961 -0.00009 0.00000 0.02151 0.02150 2.07111 D26 -2.05921 0.00009 0.00000 0.02251 0.02250 -2.03671 D27 -0.01327 0.00002 0.00000 0.02226 0.02226 0.00899 D28 -0.62470 -0.00027 0.00000 0.00988 0.00991 -0.61479 D29 1.56833 -0.00018 0.00000 0.00976 0.00976 1.57809 D30 -2.64797 -0.00014 0.00000 0.01049 0.01050 -2.63746 D31 -0.55588 -0.00009 0.00000 -0.01572 -0.01570 -0.57158 D32 2.98400 -0.00005 0.00000 -0.01321 -0.01320 2.97080 D33 -2.73499 -0.00005 0.00000 -0.01552 -0.01554 -2.75053 D34 0.80489 -0.00001 0.00000 -0.01302 -0.01305 0.79185 D35 1.52633 -0.00001 0.00000 -0.01578 -0.01579 1.51054 D36 -1.21698 0.00003 0.00000 -0.01328 -0.01329 -1.23027 D37 -1.58061 0.00030 0.00000 0.01173 0.01173 -1.56888 D38 0.61226 0.00033 0.00000 0.01187 0.01184 0.62410 D39 2.63539 0.00023 0.00000 0.01169 0.01167 2.64706 D40 -0.32337 0.00003 0.00000 -0.01173 -0.01178 -0.33515 D41 0.33906 0.00029 0.00000 -0.01666 -0.01662 0.32244 D42 -0.14683 0.00000 0.00000 0.00177 0.00177 -0.14507 D43 3.00347 0.00003 0.00000 0.00334 0.00333 3.00680 D44 0.14685 -0.00001 0.00000 -0.00186 -0.00186 0.14500 D45 -3.00471 0.00002 0.00000 -0.00158 -0.00158 -3.00628 D46 0.00001 -0.00002 0.00000 -0.00011 -0.00011 -0.00010 D47 2.72594 0.00003 0.00000 -0.00156 -0.00154 2.72439 D48 -2.72655 -0.00007 0.00000 -0.00072 -0.00073 -2.72728 D49 -0.00063 -0.00002 0.00000 -0.00217 -0.00216 -0.00279 D50 0.08766 0.00001 0.00000 -0.00103 -0.00103 0.08664 D51 -3.06371 -0.00003 0.00000 -0.00279 -0.00279 -3.06650 D52 2.84677 0.00001 0.00000 -0.00208 -0.00209 2.84468 D53 -0.30461 -0.00003 0.00000 -0.00384 -0.00385 -0.30846 D54 -1.29733 0.00023 0.00000 0.00995 0.00997 -1.28737 D55 2.30452 0.00021 0.00000 0.01023 0.01025 2.31477 D56 -0.08769 0.00002 0.00000 0.00123 0.00122 -0.08647 D57 3.06510 -0.00001 0.00000 0.00091 0.00091 3.06601 D58 -2.84557 0.00000 0.00000 0.00302 0.00303 -2.84253 D59 0.30722 -0.00003 0.00000 0.00271 0.00272 0.30994 D60 1.28717 -0.00016 0.00000 0.01123 0.01121 1.29838 D61 -2.31582 -0.00010 0.00000 0.00955 0.00954 -2.30628 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.035445 0.001800 NO RMS Displacement 0.008392 0.001200 NO Predicted change in Energy=-7.260911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.800006 -0.663090 -0.727663 2 1 0 2.078065 -1.151212 -1.640896 3 6 0 1.772973 0.731304 -0.674197 4 1 0 2.029472 1.298185 -1.547363 5 6 0 1.193423 -1.376087 0.274316 6 1 0 1.054455 -2.434219 0.153486 7 6 0 1.202884 -0.850465 1.697844 8 6 0 1.180928 0.708142 1.758411 9 6 0 1.143344 1.341599 0.379984 10 1 0 0.963581 2.399745 0.341089 11 1 0 0.384748 -1.273413 2.265207 12 1 0 2.119078 -1.205296 2.158100 13 1 0 0.357575 1.061606 2.363432 14 1 0 2.091574 1.052142 2.237645 15 8 0 -0.796212 0.050676 -2.270608 16 6 0 -0.904915 -0.725693 -0.110045 17 6 0 -0.929852 0.643685 -0.054244 18 6 0 -0.893108 -1.129401 -1.534661 19 8 0 -0.939179 -2.203365 -2.049224 20 6 0 -0.934707 1.162530 -1.441034 21 8 0 -1.020949 2.272509 -1.866202 22 1 0 -1.288536 1.244399 0.748943 23 1 0 -1.238326 -1.402226 0.642418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072182 0.000000 3 C 1.395681 2.138096 0.000000 4 H 2.138028 2.451664 1.072178 0.000000 5 C 1.371229 2.121602 2.382573 3.342039 0.000000 6 H 2.114041 2.431808 3.349905 4.215968 1.074037 7 C 2.504945 3.464617 2.907503 3.978859 1.517498 8 C 2.905873 3.977101 2.503723 3.463570 2.558653 9 C 2.382617 3.342419 1.371200 2.121738 2.720201 10 H 3.350044 4.216590 2.114146 2.432244 3.783410 11 H 3.366410 4.259095 3.819182 4.884047 2.151311 12 H 2.953543 3.799601 3.448494 4.472795 2.105860 13 H 3.822309 4.887871 3.367438 4.259756 3.317437 14 H 3.438034 4.460720 2.946738 3.793505 3.249251 15 O 3.103303 3.178449 3.100402 3.172357 3.531421 16 C 2.775242 3.379754 3.100353 3.843513 2.230194 17 C 3.100529 3.845345 2.774397 3.378664 2.948852 18 C 2.849835 2.973152 3.363125 3.799317 2.772519 19 O 3.409121 3.221416 4.225962 4.617965 3.260555 20 C 3.364587 3.803964 2.847021 2.969186 3.730407 21 O 4.227506 4.623475 3.406198 3.218079 4.774674 22 H 3.918925 4.773288 3.414884 4.035479 3.640376 23 H 3.413928 4.034226 3.918334 4.771359 2.459590 6 7 8 9 10 6 H 0.000000 7 C 2.217059 0.000000 8 C 3.530753 1.559939 0.000000 9 C 3.783650 2.558408 1.517478 0.000000 10 H 4.838456 3.530144 2.217557 1.074011 0.000000 11 H 2.501068 1.081726 2.194836 3.311770 4.186808 12 H 2.581114 1.084966 2.168207 3.255829 4.199169 13 H 4.194078 2.193985 1.081155 2.151719 2.499546 14 H 4.192141 2.168195 1.085024 2.105666 2.585600 15 O 3.933942 4.533989 4.535894 3.529022 3.928862 16 C 2.612975 2.779721 3.146069 2.951134 3.669218 17 C 3.667986 3.138608 2.783031 2.230197 2.612493 18 C 2.888839 3.862652 4.303779 3.730797 4.406881 19 O 2.979900 4.523195 5.241165 4.775429 5.524736 20 C 4.408612 4.298139 3.862490 2.768839 2.882735 21 O 5.526277 5.234580 4.520323 3.255166 2.970973 22 H 4.401864 3.390581 2.721186 2.461630 2.563825 23 H 2.561427 2.716223 3.398806 3.642774 4.403882 11 12 13 14 15 11 H 0.000000 12 H 1.738968 0.000000 13 H 2.337241 2.878175 0.000000 14 H 2.884825 2.259006 1.738581 0.000000 15 O 4.870471 5.448837 4.881345 5.446704 0.000000 16 C 2.757725 3.810384 3.302485 4.201344 2.298390 17 C 3.283792 4.196327 2.770791 3.814263 2.298215 18 C 4.011565 4.766079 4.643258 5.281832 1.394126 19 O 4.607809 5.296286 5.640313 6.177461 2.269394 20 C 4.627202 5.280716 4.019222 4.764792 1.394128 21 O 5.622996 6.176560 4.610468 5.293265 2.269493 22 H 3.382057 4.427026 2.312936 3.698424 3.284060 23 H 2.298783 3.688933 3.402830 4.433610 3.285135 16 17 18 19 20 16 C 0.000000 17 C 1.370742 0.000000 18 C 1.480760 2.310156 0.000000 19 O 2.438258 3.476453 1.191761 0.000000 20 C 2.310369 1.480679 2.294219 3.420403 0.000000 21 O 3.476603 2.438146 3.420418 4.480361 1.191747 22 H 2.183183 1.065186 3.317550 4.454084 2.219887 23 H 1.065392 2.183174 2.221100 2.824226 3.318272 21 22 23 21 O 0.000000 22 H 2.822693 0.000000 23 H 4.454673 2.649243 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817962 -0.699717 1.434173 2 1 0 -0.274899 -1.228103 2.192767 3 6 0 -0.817268 0.695964 1.434308 4 1 0 -0.272698 1.223560 2.192366 5 6 0 -1.253107 -1.361599 0.314873 6 1 0 -1.092623 -2.420765 0.237627 7 6 0 -2.374926 -0.781472 -0.526421 8 6 0 -2.379838 0.778446 -0.520225 9 6 0 -1.254507 1.358602 0.316309 10 1 0 -1.093736 2.417691 0.238969 11 1 0 -2.331419 -1.166372 -1.536416 12 1 0 -3.305995 -1.135668 -0.096531 13 1 0 -2.348199 1.170791 -1.527182 14 1 0 -3.309269 1.123268 -0.079166 15 8 0 2.003701 0.003272 0.350422 16 6 0 0.346450 -0.686545 -1.084942 17 6 0 0.343541 0.684194 -1.085546 18 6 0 1.458437 -1.145321 -0.221425 19 8 0 1.873253 -2.237343 0.014604 20 6 0 1.453299 1.148893 -0.222469 21 8 0 1.863402 2.243006 0.012036 22 1 0 -0.061035 1.322344 -1.836348 23 1 0 -0.057690 -1.326897 -1.834395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365161 0.8950344 0.6725281 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6783827397 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000309 0.000217 -0.001285 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610365525 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0019 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 -0.000141003 -0.000231574 0.000124210 2 1 -0.000002267 -0.000029649 0.000011200 3 6 -0.000007572 0.000241448 0.000127791 4 1 0.000003835 0.000036064 0.000015345 5 6 -0.000182326 0.000114818 -0.000312377 6 1 0.000008184 0.000003664 -0.000005054 7 6 0.000051200 -0.000172736 0.000125772 8 6 0.000241904 -0.000087307 -0.000077949 9 6 -0.000180757 -0.000158318 -0.000273994 10 1 0.000017673 -0.000004314 -0.000009643 11 1 0.000094200 0.000018173 0.000070420 12 1 0.000017065 0.000034294 0.000032136 13 1 -0.000296623 0.000161196 0.000169756 14 1 -0.000003126 -0.000020630 -0.000021004 15 8 0.000081074 0.000017298 -0.000029372 16 6 0.000258334 0.000233267 0.000262623 17 6 0.000093658 -0.000110250 0.000144293 18 6 0.000087933 -0.000071537 0.000030568 19 8 -0.000057125 0.000047375 0.000024167 20 6 -0.000124833 -0.000104972 -0.000022414 21 8 -0.000018615 -0.000002647 -0.000013397 22 1 0.000084376 0.000018656 -0.000029164 23 1 -0.000025191 0.000067679 -0.000343912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343912 RMS 0.000128721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804325 RMS 0.000134610 Search for a saddle point. Step number 32 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27387 0.00107 0.00724 0.00929 0.01575 Eigenvalues --- 0.01940 0.02133 0.02187 0.02406 0.02882 Eigenvalues --- 0.02980 0.03248 0.03424 0.03608 0.04414 Eigenvalues --- 0.05071 0.05942 0.06168 0.06589 0.07252 Eigenvalues --- 0.07818 0.08058 0.08957 0.10017 0.11339 Eigenvalues --- 0.11557 0.12594 0.14019 0.14107 0.14527 Eigenvalues --- 0.16936 0.18821 0.20522 0.20787 0.22780 Eigenvalues --- 0.23392 0.23800 0.25315 0.26952 0.28744 Eigenvalues --- 0.29004 0.29370 0.31540 0.33528 0.36066 Eigenvalues --- 0.36137 0.36945 0.36990 0.37609 0.39067 Eigenvalues --- 0.39663 0.39832 0.39838 0.39927 0.40091 Eigenvalues --- 0.46081 0.48640 0.51186 0.53559 0.57304 Eigenvalues --- 0.89539 1.01866 1.03728 Eigenvectors required to have negative eigenvalues: A26 A25 R2 R19 R3 1 -0.30770 -0.30597 -0.21609 0.20798 0.18522 D9 D48 R5 D28 D38 1 0.18261 0.17961 0.17646 0.17411 -0.16833 RFO step: Lambda0=1.742185587D-06 Lambda=-7.08800479D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00345297 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 R2 2.63745 0.00017 0.00000 0.00086 0.00086 2.63831 R3 2.59125 -0.00019 0.00000 -0.00087 -0.00087 2.59038 R4 2.02612 0.00001 0.00000 0.00001 0.00001 2.02614 R5 2.59119 -0.00018 0.00000 -0.00076 -0.00076 2.59043 R6 2.02964 0.00000 0.00000 -0.00003 -0.00003 2.02961 R7 2.86766 0.00016 0.00000 0.00047 0.00047 2.86813 R8 2.94786 0.00007 0.00000 0.00043 0.00044 2.94830 R9 2.04416 -0.00019 0.00000 -0.00009 -0.00009 2.04408 R10 2.05029 0.00002 0.00000 0.00003 0.00003 2.05032 R11 2.86762 0.00011 0.00000 0.00043 0.00043 2.86805 R12 2.04309 0.00026 0.00000 0.00097 0.00097 2.04406 R13 2.05040 -0.00002 0.00000 -0.00011 -0.00011 2.05029 R14 2.02959 -0.00001 0.00000 0.00003 0.00003 2.02962 R15 4.34407 -0.00011 0.00000 0.01708 0.01708 4.36115 R16 4.37081 -0.00017 0.00000 -0.01058 -0.01058 4.36023 R17 2.63452 -0.00006 0.00000 0.00001 0.00001 2.63453 R18 2.63452 -0.00004 0.00000 -0.00003 -0.00003 2.63449 R19 2.59033 -0.00018 0.00000 -0.00098 -0.00099 2.58934 R20 2.79823 -0.00003 0.00000 -0.00005 -0.00005 2.79818 R21 2.01330 -0.00019 0.00000 -0.00065 -0.00066 2.01264 R22 2.79808 0.00005 0.00000 0.00020 0.00020 2.79828 R23 2.01291 -0.00004 0.00000 -0.00019 -0.00019 2.01272 R24 2.25210 -0.00005 0.00000 -0.00005 -0.00005 2.25206 R25 2.25208 0.00000 0.00000 -0.00002 -0.00002 2.25206 A1 2.08575 0.00002 0.00000 -0.00006 -0.00006 2.08569 A2 2.09484 -0.00004 0.00000 0.00004 0.00004 2.09489 A3 2.07479 0.00003 0.00000 0.00014 0.00014 2.07494 A4 2.08564 0.00005 0.00000 0.00005 0.00006 2.08570 A5 2.07489 -0.00002 0.00000 -0.00002 -0.00002 2.07487 A6 2.09512 -0.00003 0.00000 -0.00021 -0.00021 2.09491 A7 2.07979 -0.00002 0.00000 0.00015 0.00015 2.07994 A8 2.09741 0.00001 0.00000 -0.00059 -0.00059 2.09681 A9 2.03486 0.00000 0.00000 0.00036 0.00036 2.03522 A10 1.96320 -0.00004 0.00000 -0.00020 -0.00021 1.96300 A11 1.93037 -0.00018 0.00000 0.00091 0.00090 1.93127 A12 1.86495 0.00015 0.00000 -0.00031 -0.00031 1.86464 A13 1.93869 0.00013 0.00000 -0.00006 -0.00005 1.93864 A14 1.89883 -0.00008 0.00000 -0.00032 -0.00032 1.89851 A15 1.86325 0.00003 0.00000 -0.00005 -0.00005 1.86320 A16 1.96293 -0.00002 0.00000 0.00007 0.00006 1.96299 A17 1.93810 0.00013 0.00000 0.00065 0.00066 1.93876 A18 1.89875 -0.00009 0.00000 -0.00021 -0.00021 1.89854 A19 1.93156 -0.00017 0.00000 -0.00060 -0.00060 1.93096 A20 1.86466 0.00011 0.00000 0.00009 0.00009 1.86475 A21 1.86329 0.00004 0.00000 -0.00002 -0.00002 1.86327 A22 2.09577 0.00004 0.00000 0.00104 0.00103 2.09680 A23 2.08004 -0.00003 0.00000 -0.00015 -0.00015 2.07990 A24 2.03568 -0.00001 0.00000 -0.00048 -0.00047 2.03520 A25 1.75754 -0.00080 0.00000 -0.00527 -0.00527 1.75227 A26 1.74895 -0.00065 0.00000 0.00383 0.00384 1.75279 A27 1.93270 -0.00008 0.00000 -0.00041 -0.00041 1.93228 A28 1.88775 0.00008 0.00000 0.00030 0.00030 1.88805 A29 2.21421 0.00008 0.00000 0.00142 0.00141 2.21562 A30 2.10467 -0.00018 0.00000 -0.00162 -0.00161 2.10305 A31 1.88809 -0.00009 0.00000 -0.00019 -0.00019 1.88790 A32 2.21456 0.00011 0.00000 0.00065 0.00064 2.21520 A33 2.10308 -0.00004 0.00000 -0.00003 -0.00003 2.10306 A34 1.85215 0.00002 0.00000 -0.00005 -0.00005 1.85210 A35 2.13833 0.00000 0.00000 0.00014 0.00014 2.13848 A36 2.29265 -0.00001 0.00000 -0.00008 -0.00008 2.29256 A37 1.85202 0.00007 0.00000 0.00013 0.00012 1.85214 A38 2.13851 -0.00005 0.00000 -0.00001 -0.00001 2.13850 A39 2.29260 -0.00002 0.00000 -0.00011 -0.00011 2.29249 A40 1.81534 -0.00022 0.00000 -0.00048 -0.00049 1.81485 A41 1.81527 -0.00010 0.00000 0.00009 0.00009 1.81535 D1 0.00125 0.00001 0.00000 -0.00120 -0.00120 0.00006 D2 2.89313 -0.00001 0.00000 -0.00201 -0.00201 2.89112 D3 -2.88939 -0.00001 0.00000 -0.00174 -0.00174 -2.89113 D4 0.00249 -0.00003 0.00000 -0.00256 -0.00256 -0.00007 D5 0.06132 -0.00001 0.00000 -0.00037 -0.00037 0.06095 D6 2.79341 -0.00001 0.00000 -0.00052 -0.00052 2.79289 D7 2.95063 0.00002 0.00000 0.00016 0.00016 2.95078 D8 -0.60048 0.00001 0.00000 0.00001 0.00001 -0.60046 D9 0.60126 0.00002 0.00000 -0.00060 -0.00061 0.60065 D10 -2.95122 0.00001 0.00000 0.00040 0.00040 -2.95081 D11 -2.79144 0.00001 0.00000 -0.00139 -0.00139 -2.79283 D12 -0.06073 0.00000 0.00000 -0.00038 -0.00038 -0.06110 D13 0.55920 0.00001 0.00000 0.00574 0.00573 0.56493 D14 2.73822 0.00000 0.00000 0.00620 0.00621 2.74443 D15 -1.52335 0.00003 0.00000 0.00644 0.00644 -1.51691 D16 -2.98173 0.00000 0.00000 0.00555 0.00555 -2.97618 D17 -0.80271 -0.00001 0.00000 0.00602 0.00603 -0.79668 D18 1.21891 0.00002 0.00000 0.00626 0.00626 1.22517 D19 0.00841 -0.00004 0.00000 -0.00829 -0.00829 0.00012 D20 2.18377 -0.00017 0.00000 -0.00853 -0.00853 2.17524 D21 -2.05371 -0.00011 0.00000 -0.00830 -0.00830 -2.06201 D22 -2.16603 0.00014 0.00000 -0.00929 -0.00929 -2.17532 D23 0.00933 0.00000 0.00000 -0.00953 -0.00953 -0.00020 D24 2.05503 0.00007 0.00000 -0.00930 -0.00930 2.04573 D25 2.07111 0.00008 0.00000 -0.00900 -0.00900 2.06210 D26 -2.03671 -0.00006 0.00000 -0.00925 -0.00925 -2.04596 D27 0.00899 0.00001 0.00000 -0.00902 -0.00902 -0.00003 D28 -0.61479 0.00024 0.00000 -0.00464 -0.00464 -0.61943 D29 1.57809 0.00014 0.00000 -0.00427 -0.00427 1.57382 D30 -2.63746 0.00014 0.00000 -0.00471 -0.00471 -2.64217 D31 -0.57158 0.00002 0.00000 0.00639 0.00640 -0.56518 D32 2.97080 0.00004 0.00000 0.00535 0.00535 2.97615 D33 -2.75053 -0.00001 0.00000 0.00595 0.00595 -2.74458 D34 0.79185 0.00001 0.00000 0.00490 0.00490 0.79674 D35 1.51054 -0.00003 0.00000 0.00623 0.00623 1.51677 D36 -1.23027 -0.00001 0.00000 0.00518 0.00518 -1.22509 D37 -1.56888 -0.00022 0.00000 -0.00454 -0.00454 -1.57342 D38 0.62410 -0.00027 0.00000 -0.00442 -0.00442 0.61968 D39 2.64706 -0.00020 0.00000 -0.00463 -0.00463 2.64243 D40 -0.33515 -0.00002 0.00000 0.00506 0.00505 -0.33009 D41 0.32244 -0.00026 0.00000 0.00634 0.00635 0.32879 D42 -0.14507 -0.00002 0.00000 -0.00124 -0.00124 -0.14631 D43 3.00680 -0.00006 0.00000 -0.00208 -0.00208 3.00472 D44 0.14500 0.00004 0.00000 0.00141 0.00141 0.14641 D45 -3.00628 0.00002 0.00000 0.00142 0.00142 -3.00486 D46 -0.00010 0.00003 0.00000 0.00026 0.00026 0.00016 D47 2.72439 -0.00004 0.00000 0.00130 0.00130 2.72569 D48 -2.72728 0.00015 0.00000 0.00046 0.00046 -2.72683 D49 -0.00279 0.00008 0.00000 0.00150 0.00150 -0.00129 D50 0.08664 0.00000 0.00000 0.00060 0.00060 0.08724 D51 -3.06650 0.00004 0.00000 0.00155 0.00155 -3.06495 D52 2.84468 -0.00004 0.00000 0.00123 0.00123 2.84591 D53 -0.30846 0.00000 0.00000 0.00218 0.00218 -0.30628 D54 -1.28737 -0.00025 0.00000 -0.00428 -0.00428 -1.29165 D55 2.31477 -0.00018 0.00000 -0.00458 -0.00458 2.31019 D56 -0.08647 -0.00005 0.00000 -0.00103 -0.00103 -0.08750 D57 3.06601 -0.00002 0.00000 -0.00104 -0.00104 3.06496 D58 -2.84253 -0.00003 0.00000 -0.00219 -0.00218 -2.84472 D59 0.30994 0.00000 0.00000 -0.00220 -0.00220 0.30775 D60 1.29838 0.00012 0.00000 -0.00467 -0.00467 1.29371 D61 -2.30628 0.00004 0.00000 -0.00352 -0.00352 -2.30980 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.014946 0.001800 NO RMS Displacement 0.003453 0.001200 NO Predicted change in Energy=-2.680424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798447 -0.663721 -0.728210 2 1 0 2.074683 -1.151355 -1.642264 3 6 0 1.773376 0.731115 -0.673459 4 1 0 2.030598 1.298480 -1.546107 5 6 0 1.192986 -1.376709 0.273824 6 1 0 1.052520 -2.434562 0.152404 7 6 0 1.206157 -0.851703 1.697816 8 6 0 1.178179 0.707017 1.758990 9 6 0 1.144031 1.341137 0.380527 10 1 0 0.965541 2.399536 0.342191 11 1 0 0.392657 -1.278068 2.269184 12 1 0 2.126086 -1.202637 2.153628 13 1 0 0.350655 1.058005 2.360669 14 1 0 2.085544 1.053925 2.242204 15 8 0 -0.794073 0.049823 -2.270731 16 6 0 -0.905793 -0.723415 -0.109266 17 6 0 -0.929996 0.645517 -0.055037 18 6 0 -0.893044 -1.129144 -1.533269 19 8 0 -0.940684 -2.203755 -2.046279 20 6 0 -0.933785 1.162586 -1.442608 21 8 0 -1.020110 2.272011 -1.869176 22 1 0 -1.287796 1.247832 0.747210 23 1 0 -1.239856 -1.399860 0.642495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072189 0.000000 3 C 1.396135 2.138471 0.000000 4 H 2.138476 2.452118 1.072185 0.000000 5 C 1.370769 2.121218 2.382671 3.342212 0.000000 6 H 2.113709 2.431516 3.350103 4.216299 1.074023 7 C 2.504346 3.464140 2.906888 3.978194 1.517748 8 C 2.906856 3.978164 2.504325 3.464117 2.558876 9 C 2.382648 3.342202 1.370799 2.121259 2.720381 10 H 3.350079 4.216288 2.113711 2.431531 3.783706 11 H 3.367200 4.259659 3.821302 4.886502 2.152142 12 H 2.950046 3.796587 3.443286 4.466850 2.105858 13 H 3.821205 4.886411 3.367035 4.259452 3.315460 14 H 3.443267 4.466819 2.950042 3.796594 3.252562 15 O 3.099947 3.172941 3.099553 3.172221 3.529611 16 C 2.774809 3.378824 3.100309 3.843822 2.231239 17 C 3.100268 3.843973 2.774526 3.378574 2.950356 18 C 2.847606 2.969810 3.362980 3.800159 2.770992 19 O 3.407617 3.219195 4.226609 4.619994 3.258747 20 C 3.363161 3.800666 2.847188 2.969301 3.730592 21 O 4.226652 4.620461 3.407003 3.218534 4.775291 22 H 3.918646 4.771995 3.414099 4.034055 3.642332 23 H 3.413505 4.033366 3.918208 4.771466 2.460726 6 7 8 9 10 6 H 0.000000 7 C 2.217509 0.000000 8 C 3.530782 1.560171 0.000000 9 C 3.783691 2.558840 1.517707 0.000000 10 H 4.838604 3.530746 2.217465 1.074028 0.000000 11 H 2.500731 1.081679 2.194973 3.315392 4.191213 12 H 2.583618 1.084983 2.168189 3.252554 4.195690 13 H 4.191309 2.195049 1.081669 2.151876 2.500408 14 H 4.195705 2.168201 1.084967 2.105892 2.583627 15 O 3.931113 4.534648 4.534350 3.528867 3.929982 16 C 2.613711 2.782505 3.143160 2.950263 3.668587 17 C 3.668826 3.142819 2.781884 2.230513 2.612935 18 C 2.886317 3.863099 4.301212 3.730225 4.407184 19 O 2.976632 4.522745 5.238535 4.775111 5.525285 20 C 4.407827 4.301044 3.862404 2.770022 2.884960 21 O 5.525795 5.238061 4.521645 3.257483 2.974764 22 H 4.403509 3.395806 2.719782 2.461085 2.562809 23 H 2.562378 2.719771 3.395936 3.642061 4.403336 11 12 13 14 15 11 H 0.000000 12 H 1.738913 0.000000 13 H 2.338241 2.881930 0.000000 14 H 2.881802 2.258663 1.738935 0.000000 15 O 4.876725 5.447103 4.876135 5.446742 0.000000 16 C 2.765979 3.813481 3.294343 4.199577 2.298327 17 C 3.294176 4.199227 2.765112 3.812820 2.298396 18 C 4.016697 4.765895 4.636072 5.281286 1.394133 19 O 4.610631 5.295898 5.632746 6.177510 2.269469 20 C 4.636124 5.281099 4.015674 4.765081 1.394112 21 O 5.632495 6.176948 4.609164 5.294552 2.269462 22 H 3.394186 4.431410 2.307337 3.694866 3.284350 23 H 2.307823 3.694859 3.394546 4.431525 3.284386 16 17 18 19 20 16 C 0.000000 17 C 1.370220 0.000000 18 C 1.480731 2.309969 0.000000 19 O 2.438164 3.476135 1.191737 0.000000 20 C 2.309888 1.480786 2.293884 3.420047 0.000000 21 O 3.476050 2.438176 3.420063 4.479973 1.191736 22 H 2.182954 1.065083 3.317593 4.453933 2.219885 23 H 1.065045 2.183148 2.219801 2.822279 3.317750 21 22 23 21 O 0.000000 22 H 2.822423 0.000000 23 H 4.454146 2.650195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817128 -0.698349 1.433759 2 1 0 -0.272809 -1.226454 2.191658 3 6 0 -0.816931 0.697786 1.433836 4 1 0 -0.272428 1.225664 2.191755 5 6 0 -1.254005 -1.360382 0.315789 6 1 0 -1.093443 -2.419508 0.238340 7 6 0 -2.377904 -0.780054 -0.523037 8 6 0 -2.377699 0.780117 -0.522914 9 6 0 -1.253574 1.359998 0.315843 10 1 0 -1.092735 2.419095 0.238512 11 1 0 -2.341113 -1.168957 -1.531715 12 1 0 -3.308023 -1.129198 -0.086958 13 1 0 -2.340607 1.169284 -1.531468 14 1 0 -3.307716 1.129465 -0.086820 15 8 0 2.002607 0.000256 0.351762 16 6 0 0.345462 -0.685180 -1.085721 17 6 0 0.345018 0.685040 -1.085629 18 6 0 1.455931 -1.146808 -0.221822 19 8 0 1.869167 -2.239753 0.012582 20 6 0 1.455422 1.147076 -0.221770 21 8 0 1.868053 2.240219 0.012770 22 1 0 -0.058669 1.324778 -1.835413 23 1 0 -0.058635 -1.325417 -1.834802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366154 0.8950717 0.6725573 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6957239812 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000042 0.000656 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368137 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0019 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 0.000014438 -0.000011964 -0.000004045 2 1 0.000000421 -0.000002956 0.000001574 3 6 0.000009050 0.000008840 0.000012866 4 1 0.000003294 0.000003073 0.000002057 5 6 -0.000045050 0.000024028 0.000010865 6 1 -0.000001006 0.000000662 0.000002925 7 6 0.000001471 -0.000007360 -0.000016551 8 6 -0.000007354 0.000019854 -0.000015346 9 6 -0.000025876 -0.000014624 -0.000006543 10 1 0.000001096 -0.000002604 0.000003991 11 1 -0.000001997 -0.000001653 -0.000010160 12 1 0.000000836 0.000006344 0.000001222 13 1 0.000005651 -0.000019522 0.000022975 14 1 0.000009012 -0.000003073 0.000003927 15 8 0.000012189 0.000004459 0.000000142 16 6 0.000086038 -0.000008070 0.000009702 17 6 -0.000047891 -0.000025353 -0.000031666 18 6 -0.000009973 0.000011144 -0.000005848 19 8 0.000001271 0.000001699 0.000001641 20 6 -0.000014437 -0.000001887 -0.000011013 21 8 -0.000010524 -0.000000846 -0.000002661 22 1 0.000044963 0.000028425 0.000009211 23 1 -0.000025621 -0.000008616 0.000020732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086038 RMS 0.000018293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040332 RMS 0.000009666 Search for a saddle point. Step number 33 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 20 21 22 23 24 25 26 27 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27344 0.00105 0.00695 0.00847 0.01588 Eigenvalues --- 0.01927 0.02099 0.02184 0.02399 0.02875 Eigenvalues --- 0.02972 0.03245 0.03421 0.03574 0.04407 Eigenvalues --- 0.05057 0.05909 0.06139 0.06591 0.07248 Eigenvalues --- 0.07817 0.08058 0.08868 0.10018 0.11240 Eigenvalues --- 0.11343 0.12591 0.13962 0.14104 0.14526 Eigenvalues --- 0.16858 0.18823 0.20514 0.20774 0.22746 Eigenvalues --- 0.23389 0.23772 0.25341 0.26949 0.28750 Eigenvalues --- 0.29012 0.29370 0.31521 0.33535 0.36066 Eigenvalues --- 0.36132 0.36943 0.36988 0.37607 0.39073 Eigenvalues --- 0.39648 0.39832 0.39838 0.39926 0.40079 Eigenvalues --- 0.46040 0.48631 0.51187 0.53562 0.57302 Eigenvalues --- 0.89583 1.01866 1.03730 Eigenvectors required to have negative eigenvalues: A26 A25 R2 R19 R3 1 -0.30844 -0.30674 -0.21660 0.20834 0.18549 D9 D48 R5 D28 D38 1 0.18275 0.17990 0.17690 0.17130 -0.16862 RFO step: Lambda0=1.398515143D-08 Lambda=-7.92134534D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034730 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R2 2.63831 0.00001 0.00000 0.00008 0.00008 2.63839 R3 2.59038 0.00000 0.00000 -0.00005 -0.00005 2.59033 R4 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R5 2.59043 -0.00001 0.00000 -0.00004 -0.00004 2.59039 R6 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R7 2.86813 -0.00002 0.00000 -0.00009 -0.00009 2.86804 R8 2.94830 -0.00001 0.00000 -0.00003 -0.00003 2.94826 R9 2.04408 -0.00002 0.00000 -0.00001 -0.00001 2.04407 R10 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R11 2.86805 -0.00001 0.00000 -0.00004 -0.00004 2.86801 R12 2.04406 -0.00001 0.00000 -0.00006 -0.00006 2.04400 R13 2.05029 0.00001 0.00000 0.00002 0.00002 2.05031 R14 2.02962 0.00000 0.00000 0.00000 0.00000 2.02962 R15 4.36115 -0.00002 0.00000 -0.00005 -0.00005 4.36110 R16 4.36023 0.00001 0.00000 -0.00064 -0.00064 4.35959 R17 2.63453 0.00000 0.00000 -0.00002 -0.00002 2.63451 R18 2.63449 -0.00001 0.00000 -0.00001 -0.00001 2.63448 R19 2.58934 0.00000 0.00000 -0.00003 -0.00003 2.58931 R20 2.79818 0.00000 0.00000 0.00004 0.00004 2.79821 R21 2.01264 0.00003 0.00000 0.00009 0.00009 2.01274 R22 2.79828 0.00001 0.00000 0.00001 0.00001 2.79829 R23 2.01272 0.00002 0.00000 0.00004 0.00004 2.01276 R24 2.25206 0.00000 0.00000 0.00000 0.00000 2.25206 R25 2.25206 0.00000 0.00000 -0.00001 -0.00001 2.25205 A1 2.08569 0.00000 0.00000 0.00000 0.00000 2.08569 A2 2.09489 0.00000 0.00000 0.00003 0.00003 2.09491 A3 2.07494 0.00000 0.00000 -0.00003 -0.00003 2.07491 A4 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08569 A5 2.07487 0.00000 0.00000 0.00002 0.00002 2.07489 A6 2.09491 0.00000 0.00000 -0.00002 -0.00002 2.09490 A7 2.07994 0.00000 0.00000 0.00003 0.00003 2.07997 A8 2.09681 0.00000 0.00000 -0.00004 -0.00004 2.09677 A9 2.03522 0.00000 0.00000 0.00000 0.00000 2.03522 A10 1.96300 0.00000 0.00000 0.00001 0.00001 1.96300 A11 1.93127 -0.00001 0.00000 -0.00001 -0.00001 1.93126 A12 1.86464 0.00001 0.00000 0.00001 0.00001 1.86465 A13 1.93864 0.00001 0.00000 -0.00003 -0.00003 1.93861 A14 1.89851 -0.00001 0.00000 -0.00001 -0.00001 1.89850 A15 1.86320 0.00000 0.00000 0.00005 0.00005 1.86325 A16 1.96299 0.00000 0.00000 0.00003 0.00003 1.96302 A17 1.93876 0.00000 0.00000 -0.00007 -0.00007 1.93869 A18 1.89854 0.00000 0.00000 -0.00005 -0.00005 1.89849 A19 1.93096 0.00000 0.00000 0.00012 0.00012 1.93108 A20 1.86475 0.00000 0.00000 -0.00001 -0.00001 1.86474 A21 1.86327 0.00000 0.00000 -0.00003 -0.00003 1.86324 A22 2.09680 0.00000 0.00000 0.00004 0.00004 2.09684 A23 2.07990 0.00000 0.00000 0.00002 0.00002 2.07991 A24 2.03520 0.00000 0.00000 -0.00004 -0.00004 2.03516 A25 1.75227 -0.00003 0.00000 -0.00009 -0.00009 1.75219 A26 1.75279 -0.00004 0.00000 0.00011 0.00011 1.75290 A27 1.93228 0.00000 0.00000 -0.00001 -0.00001 1.93228 A28 1.88805 -0.00001 0.00000 -0.00003 -0.00003 1.88802 A29 2.21562 -0.00001 0.00000 -0.00007 -0.00007 2.21555 A30 2.10305 0.00001 0.00000 0.00015 0.00015 2.10320 A31 1.88790 0.00000 0.00000 0.00003 0.00003 1.88793 A32 2.21520 0.00000 0.00000 0.00011 0.00011 2.21531 A33 2.10306 0.00000 0.00000 0.00001 0.00001 2.10307 A34 1.85210 0.00001 0.00000 0.00002 0.00002 1.85212 A35 2.13848 0.00000 0.00000 0.00000 0.00000 2.13848 A36 2.29256 0.00000 0.00000 -0.00002 -0.00002 2.29254 A37 1.85214 0.00000 0.00000 -0.00001 -0.00001 1.85214 A38 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A39 2.29249 0.00000 0.00000 0.00000 0.00000 2.29250 A40 1.81485 0.00002 0.00000 0.00010 0.00010 1.81495 A41 1.81535 0.00000 0.00000 0.00027 0.00027 1.81562 D1 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00007 D2 2.89112 0.00000 0.00000 -0.00014 -0.00014 2.89098 D3 -2.89113 0.00000 0.00000 -0.00015 -0.00015 -2.89127 D4 -0.00007 0.00000 0.00000 -0.00016 -0.00016 -0.00023 D5 0.06095 0.00000 0.00000 -0.00002 -0.00002 0.06093 D6 2.79289 -0.00001 0.00000 -0.00004 -0.00004 2.79285 D7 2.95078 0.00000 0.00000 0.00000 0.00000 2.95079 D8 -0.60046 -0.00001 0.00000 -0.00002 -0.00002 -0.60048 D9 0.60065 0.00001 0.00000 -0.00008 -0.00008 0.60057 D10 -2.95081 0.00000 0.00000 -0.00005 -0.00005 -2.95086 D11 -2.79283 0.00001 0.00000 -0.00009 -0.00009 -2.79292 D12 -0.06110 0.00000 0.00000 -0.00007 -0.00007 -0.06117 D13 0.56493 0.00001 0.00000 0.00043 0.00043 0.56536 D14 2.74443 0.00001 0.00000 0.00038 0.00038 2.74481 D15 -1.51691 0.00001 0.00000 0.00043 0.00043 -1.51647 D16 -2.97618 0.00000 0.00000 0.00042 0.00042 -2.97576 D17 -0.79668 0.00000 0.00000 0.00037 0.00037 -0.79632 D18 1.22517 0.00000 0.00000 0.00042 0.00042 1.22559 D19 0.00012 0.00000 0.00000 -0.00059 -0.00059 -0.00047 D20 2.17524 -0.00001 0.00000 -0.00046 -0.00046 2.17478 D21 -2.06201 -0.00001 0.00000 -0.00057 -0.00057 -2.06258 D22 -2.17532 0.00000 0.00000 -0.00056 -0.00056 -2.17588 D23 -0.00020 0.00000 0.00000 -0.00043 -0.00043 -0.00063 D24 2.04573 0.00000 0.00000 -0.00054 -0.00054 2.04519 D25 2.06210 0.00000 0.00000 -0.00059 -0.00059 2.06152 D26 -2.04596 0.00000 0.00000 -0.00046 -0.00046 -2.04642 D27 -0.00003 0.00000 0.00000 -0.00057 -0.00057 -0.00060 D28 -0.61943 0.00002 0.00000 -0.00045 -0.00046 -0.61988 D29 1.57382 0.00002 0.00000 -0.00048 -0.00048 1.57334 D30 -2.64217 0.00002 0.00000 -0.00049 -0.00049 -2.64266 D31 -0.56518 -0.00001 0.00000 0.00047 0.00047 -0.56471 D32 2.97615 0.00000 0.00000 0.00043 0.00043 2.97658 D33 -2.74458 0.00000 0.00000 0.00045 0.00045 -2.74414 D34 0.79674 0.00000 0.00000 0.00041 0.00041 0.79715 D35 1.51677 -0.00001 0.00000 0.00043 0.00043 1.51720 D36 -1.22509 0.00000 0.00000 0.00039 0.00039 -1.22470 D37 -1.57342 -0.00001 0.00000 -0.00059 -0.00059 -1.57401 D38 0.61968 -0.00001 0.00000 -0.00051 -0.00051 0.61917 D39 2.64243 0.00000 0.00000 -0.00047 -0.00047 2.64195 D40 -0.33009 0.00001 0.00000 0.00073 0.00073 -0.32936 D41 0.32879 0.00001 0.00000 0.00104 0.00104 0.32983 D42 -0.14631 -0.00001 0.00000 0.00001 0.00001 -0.14630 D43 3.00472 -0.00001 0.00000 0.00008 0.00008 3.00480 D44 0.14641 0.00001 0.00000 -0.00001 -0.00001 0.14639 D45 -3.00486 0.00000 0.00000 0.00006 0.00006 -3.00480 D46 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D47 2.72569 0.00001 0.00000 0.00038 0.00038 2.72608 D48 -2.72683 0.00002 0.00000 -0.00016 -0.00016 -2.72699 D49 -0.00129 0.00002 0.00000 0.00023 0.00023 -0.00107 D50 0.08724 0.00000 0.00000 0.00000 0.00000 0.08723 D51 -3.06495 0.00000 0.00000 -0.00009 -0.00009 -3.06504 D52 2.84591 -0.00001 0.00000 0.00008 0.00008 2.84599 D53 -0.30628 -0.00001 0.00000 0.00000 0.00000 -0.30628 D54 -1.29165 0.00000 0.00000 -0.00049 -0.00049 -1.29213 D55 2.31019 0.00001 0.00000 -0.00061 -0.00061 2.30958 D56 -0.08750 -0.00001 0.00000 0.00001 0.00001 -0.08749 D57 3.06496 0.00000 0.00000 -0.00007 -0.00007 3.06489 D58 -2.84472 -0.00001 0.00000 -0.00038 -0.00038 -2.84509 D59 0.30775 -0.00001 0.00000 -0.00046 -0.00046 0.30729 D60 1.29371 -0.00002 0.00000 -0.00095 -0.00095 1.29276 D61 -2.30980 -0.00002 0.00000 -0.00051 -0.00051 -2.31031 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-3.262132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0722 -DE/DX = 0.0 ! ! R5 R(3,9) 1.3708 -DE/DX = 0.0 ! ! R6 R(5,6) 1.074 -DE/DX = 0.0 ! ! R7 R(5,7) 1.5177 -DE/DX = 0.0 ! ! R8 R(7,8) 1.5602 -DE/DX = 0.0 ! ! R9 R(7,11) 1.0817 -DE/DX = 0.0 ! ! R10 R(7,12) 1.085 -DE/DX = 0.0 ! ! R11 R(8,9) 1.5177 -DE/DX = 0.0 ! ! R12 R(8,13) 1.0817 -DE/DX = 0.0 ! ! R13 R(8,14) 1.085 -DE/DX = 0.0 ! ! R14 R(9,10) 1.074 -DE/DX = 0.0 ! ! R15 R(11,23) 2.3078 -DE/DX = 0.0 ! ! R16 R(13,22) 2.3073 -DE/DX = 0.0 ! ! R17 R(15,18) 1.3941 -DE/DX = 0.0 ! ! R18 R(15,20) 1.3941 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3702 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4807 -DE/DX = 0.0 ! ! R21 R(16,23) 1.065 -DE/DX = 0.0 ! ! R22 R(17,20) 1.4808 -DE/DX = 0.0 ! ! R23 R(17,22) 1.0651 -DE/DX = 0.0 ! ! R24 R(18,19) 1.1917 -DE/DX = 0.0 ! ! R25 R(20,21) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.501 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0281 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.8851 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.5017 -DE/DX = 0.0 ! ! A5 A(1,3,9) 118.8812 -DE/DX = 0.0 ! ! A6 A(4,3,9) 120.0297 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.1719 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.1384 -DE/DX = 0.0 ! ! A9 A(6,5,7) 116.6094 -DE/DX = 0.0 ! ! A10 A(5,7,8) 112.4713 -DE/DX = 0.0 ! ! A11 A(5,7,11) 110.6537 -DE/DX = 0.0 ! ! A12 A(5,7,12) 106.8359 -DE/DX = 0.0 ! ! A13 A(8,7,11) 111.076 -DE/DX = 0.0 ! ! A14 A(8,7,12) 108.7765 -DE/DX = 0.0 ! ! A15 A(11,7,12) 106.7536 -DE/DX = 0.0 ! ! A16 A(7,8,9) 112.4711 -DE/DX = 0.0 ! ! A17 A(7,8,13) 111.0827 -DE/DX = 0.0 ! ! A18 A(7,8,14) 108.7784 -DE/DX = 0.0 ! ! A19 A(9,8,13) 110.6359 -DE/DX = 0.0 ! ! A20 A(9,8,14) 106.8422 -DE/DX = 0.0 ! ! A21 A(13,8,14) 106.7575 -DE/DX = 0.0 ! ! A22 A(3,9,8) 120.1376 -DE/DX = 0.0 ! ! A23 A(3,9,10) 119.1692 -DE/DX = 0.0 ! ! A24 A(8,9,10) 116.6085 -DE/DX = 0.0 ! ! A25 A(7,11,23) 100.3978 -DE/DX = 0.0 ! ! A26 A(8,13,22) 100.4272 -DE/DX = 0.0 ! ! A27 A(18,15,20) 110.7116 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.1775 -DE/DX = 0.0 ! ! A29 A(17,16,23) 126.9459 -DE/DX = 0.0 ! ! A30 A(18,16,23) 120.496 -DE/DX = 0.0 ! ! A31 A(16,17,20) 108.1688 -DE/DX = 0.0 ! ! A32 A(16,17,22) 126.9216 -DE/DX = 0.0 ! ! A33 A(20,17,22) 120.4962 -DE/DX = 0.0 ! ! A34 A(15,18,16) 106.1173 -DE/DX = 0.0 ! ! A35 A(15,18,19) 122.5258 -DE/DX = 0.0 ! ! A36 A(16,18,19) 131.3542 -DE/DX = 0.0 ! ! A37 A(15,20,17) 106.12 -DE/DX = 0.0 ! ! A38 A(15,20,21) 122.527 -DE/DX = 0.0 ! ! A39 A(17,20,21) 131.3501 -DE/DX = 0.0 ! ! A40 A(13,22,17) 103.9831 -DE/DX = 0.0 ! ! A41 A(11,23,16) 104.0122 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0032 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 165.6488 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -165.6495 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) -0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 3.4922 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 160.0207 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 169.0675 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -34.404 -DE/DX = 0.0 ! ! D9 D(1,3,9,8) 34.4147 -DE/DX = 0.0 ! ! D10 D(1,3,9,10) -169.0692 -DE/DX = 0.0 ! ! D11 D(4,3,9,8) -160.0172 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) -3.501 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 32.3683 -DE/DX = 0.0 ! ! D14 D(1,5,7,11) 157.244 -DE/DX = 0.0 ! ! D15 D(1,5,7,12) -86.9124 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) -170.5224 -DE/DX = 0.0 ! ! D17 D(6,5,7,11) -45.6467 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) 70.1969 -DE/DX = 0.0 ! ! D19 D(5,7,8,9) 0.0071 -DE/DX = 0.0 ! ! D20 D(5,7,8,13) 124.6323 -DE/DX = 0.0 ! ! D21 D(5,7,8,14) -118.1445 -DE/DX = 0.0 ! ! D22 D(11,7,8,9) -124.6367 -DE/DX = 0.0 ! ! D23 D(11,7,8,13) -0.0115 -DE/DX = 0.0 ! ! D24 D(11,7,8,14) 117.2117 -DE/DX = 0.0 ! ! D25 D(12,7,8,9) 118.1498 -DE/DX = 0.0 ! ! D26 D(12,7,8,13) -117.2249 -DE/DX = 0.0 ! ! D27 D(12,7,8,14) -0.0017 -DE/DX = 0.0 ! ! D28 D(5,7,11,23) -35.4906 -DE/DX = 0.0 ! ! D29 D(8,7,11,23) 90.1732 -DE/DX = 0.0 ! ! D30 D(12,7,11,23) -151.3854 -DE/DX = 0.0 ! ! D31 D(7,8,9,3) -32.3824 -DE/DX = 0.0 ! ! D32 D(7,8,9,10) 170.5207 -DE/DX = 0.0 ! ! D33 D(13,8,9,3) -157.2531 -DE/DX = 0.0 ! ! D34 D(13,8,9,10) 45.65 -DE/DX = 0.0 ! ! D35 D(14,8,9,3) 86.9045 -DE/DX = 0.0 ! ! D36 D(14,8,9,10) -70.1924 -DE/DX = 0.0 ! ! D37 D(7,8,13,22) -90.1503 -DE/DX = 0.0 ! ! D38 D(9,8,13,22) 35.5049 -DE/DX = 0.0 ! ! D39 D(14,8,13,22) 151.4001 -DE/DX = 0.0 ! ! D40 D(7,11,23,16) -18.9129 -DE/DX = 0.0 ! ! D41 D(8,13,22,17) 18.8385 -DE/DX = 0.0 ! ! D42 D(20,15,18,16) -8.3829 -DE/DX = 0.0 ! ! D43 D(20,15,18,19) 172.1576 -DE/DX = 0.0 ! ! D44 D(18,15,20,17) 8.3885 -DE/DX = 0.0 ! ! D45 D(18,15,20,21) -172.166 -DE/DX = 0.0 ! ! D46 D(18,16,17,20) 0.0091 -DE/DX = 0.0 ! ! D47 D(18,16,17,22) 156.1707 -DE/DX = 0.0 ! ! D48 D(23,16,17,20) -156.2357 -DE/DX = 0.0 ! ! D49 D(23,16,17,22) -0.0741 -DE/DX = 0.0 ! ! D50 D(17,16,18,15) 4.9983 -DE/DX = 0.0 ! ! D51 D(17,16,18,19) -175.6089 -DE/DX = 0.0 ! ! D52 D(23,16,18,15) 163.0587 -DE/DX = 0.0 ! ! D53 D(23,16,18,19) -17.5485 -DE/DX = 0.0 ! ! D54 D(17,16,23,11) -74.0059 -DE/DX = 0.0 ! ! D55 D(18,16,23,11) 132.3644 -DE/DX = 0.0 ! ! D56 D(16,17,20,15) -5.0134 -DE/DX = 0.0 ! ! D57 D(16,17,20,21) 175.6094 -DE/DX = 0.0 ! ! D58 D(22,17,20,15) -162.9902 -DE/DX = 0.0 ! ! D59 D(22,17,20,21) 17.6326 -DE/DX = 0.0 ! ! D60 D(16,17,22,13) 74.124 -DE/DX = 0.0 ! ! D61 D(20,17,22,13) -132.3416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798447 -0.663721 -0.728210 2 1 0 2.074683 -1.151355 -1.642264 3 6 0 1.773376 0.731115 -0.673459 4 1 0 2.030598 1.298480 -1.546107 5 6 0 1.192986 -1.376709 0.273824 6 1 0 1.052520 -2.434562 0.152404 7 6 0 1.206157 -0.851703 1.697816 8 6 0 1.178179 0.707017 1.758990 9 6 0 1.144031 1.341137 0.380527 10 1 0 0.965541 2.399536 0.342191 11 1 0 0.392657 -1.278068 2.269184 12 1 0 2.126086 -1.202637 2.153628 13 1 0 0.350655 1.058005 2.360669 14 1 0 2.085544 1.053925 2.242204 15 8 0 -0.794073 0.049823 -2.270731 16 6 0 -0.905793 -0.723415 -0.109266 17 6 0 -0.929996 0.645517 -0.055037 18 6 0 -0.893044 -1.129144 -1.533269 19 8 0 -0.940684 -2.203755 -2.046279 20 6 0 -0.933785 1.162586 -1.442608 21 8 0 -1.020110 2.272011 -1.869176 22 1 0 -1.287796 1.247832 0.747210 23 1 0 -1.239856 -1.399860 0.642495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072189 0.000000 3 C 1.396135 2.138471 0.000000 4 H 2.138476 2.452118 1.072185 0.000000 5 C 1.370769 2.121218 2.382671 3.342212 0.000000 6 H 2.113709 2.431516 3.350103 4.216299 1.074023 7 C 2.504346 3.464140 2.906888 3.978194 1.517748 8 C 2.906856 3.978164 2.504325 3.464117 2.558876 9 C 2.382648 3.342202 1.370799 2.121259 2.720381 10 H 3.350079 4.216288 2.113711 2.431531 3.783706 11 H 3.367200 4.259659 3.821302 4.886502 2.152142 12 H 2.950046 3.796587 3.443286 4.466850 2.105858 13 H 3.821205 4.886411 3.367035 4.259452 3.315460 14 H 3.443267 4.466819 2.950042 3.796594 3.252562 15 O 3.099947 3.172941 3.099553 3.172221 3.529611 16 C 2.774809 3.378824 3.100309 3.843822 2.231239 17 C 3.100268 3.843973 2.774526 3.378574 2.950356 18 C 2.847606 2.969810 3.362980 3.800159 2.770992 19 O 3.407617 3.219195 4.226609 4.619994 3.258747 20 C 3.363161 3.800666 2.847188 2.969301 3.730592 21 O 4.226652 4.620461 3.407003 3.218534 4.775291 22 H 3.918646 4.771995 3.414099 4.034055 3.642332 23 H 3.413505 4.033366 3.918208 4.771466 2.460726 6 7 8 9 10 6 H 0.000000 7 C 2.217509 0.000000 8 C 3.530782 1.560171 0.000000 9 C 3.783691 2.558840 1.517707 0.000000 10 H 4.838604 3.530746 2.217465 1.074028 0.000000 11 H 2.500731 1.081679 2.194973 3.315392 4.191213 12 H 2.583618 1.084983 2.168189 3.252554 4.195690 13 H 4.191309 2.195049 1.081669 2.151876 2.500408 14 H 4.195705 2.168201 1.084967 2.105892 2.583627 15 O 3.931113 4.534648 4.534350 3.528867 3.929982 16 C 2.613711 2.782505 3.143160 2.950263 3.668587 17 C 3.668826 3.142819 2.781884 2.230513 2.612935 18 C 2.886317 3.863099 4.301212 3.730225 4.407184 19 O 2.976632 4.522745 5.238535 4.775111 5.525285 20 C 4.407827 4.301044 3.862404 2.770022 2.884960 21 O 5.525795 5.238061 4.521645 3.257483 2.974764 22 H 4.403509 3.395806 2.719782 2.461085 2.562809 23 H 2.562378 2.719771 3.395936 3.642061 4.403336 11 12 13 14 15 11 H 0.000000 12 H 1.738913 0.000000 13 H 2.338241 2.881930 0.000000 14 H 2.881802 2.258663 1.738935 0.000000 15 O 4.876725 5.447103 4.876135 5.446742 0.000000 16 C 2.765979 3.813481 3.294343 4.199577 2.298327 17 C 3.294176 4.199227 2.765112 3.812820 2.298396 18 C 4.016697 4.765895 4.636072 5.281286 1.394133 19 O 4.610631 5.295898 5.632746 6.177510 2.269469 20 C 4.636124 5.281099 4.015674 4.765081 1.394112 21 O 5.632495 6.176948 4.609164 5.294552 2.269462 22 H 3.394186 4.431410 2.307337 3.694866 3.284350 23 H 2.307823 3.694859 3.394546 4.431525 3.284386 16 17 18 19 20 16 C 0.000000 17 C 1.370220 0.000000 18 C 1.480731 2.309969 0.000000 19 O 2.438164 3.476135 1.191737 0.000000 20 C 2.309888 1.480786 2.293884 3.420047 0.000000 21 O 3.476050 2.438176 3.420063 4.479973 1.191736 22 H 2.182954 1.065083 3.317593 4.453933 2.219885 23 H 1.065045 2.183148 2.219801 2.822279 3.317750 21 22 23 21 O 0.000000 22 H 2.822423 0.000000 23 H 4.454146 2.650195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817128 -0.698349 1.433759 2 1 0 -0.272809 -1.226454 2.191658 3 6 0 -0.816931 0.697786 1.433836 4 1 0 -0.272428 1.225664 2.191755 5 6 0 -1.254005 -1.360382 0.315789 6 1 0 -1.093443 -2.419508 0.238340 7 6 0 -2.377904 -0.780054 -0.523037 8 6 0 -2.377699 0.780117 -0.522914 9 6 0 -1.253574 1.359998 0.315843 10 1 0 -1.092735 2.419095 0.238512 11 1 0 -2.341113 -1.168957 -1.531715 12 1 0 -3.308023 -1.129198 -0.086958 13 1 0 -2.340607 1.169284 -1.531468 14 1 0 -3.307716 1.129465 -0.086820 15 8 0 2.002607 0.000256 0.351762 16 6 0 0.345462 -0.685180 -1.085721 17 6 0 0.345018 0.685040 -1.085629 18 6 0 1.455931 -1.146808 -0.221822 19 8 0 1.869167 -2.239753 0.012582 20 6 0 1.455422 1.147076 -0.221770 21 8 0 1.868053 2.240219 0.012770 22 1 0 -0.058669 1.324778 -1.835413 23 1 0 -0.058635 -1.325417 -1.834802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366154 0.8950717 0.6725573 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52168 -20.46630 -20.46585 -11.35040 -11.34946 Alpha occ. eigenvalues -- -11.22473 -11.22392 -11.22311 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50186 -1.43501 Alpha occ. eigenvalues -- -1.38485 -1.18286 -1.11698 -1.05029 -1.04826 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85108 -0.83643 -0.79764 Alpha occ. eigenvalues -- -0.73421 -0.69779 -0.69369 -0.68645 -0.65461 Alpha occ. eigenvalues -- -0.65386 -0.63349 -0.61812 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57952 -0.57133 -0.55916 -0.53481 -0.51227 Alpha occ. eigenvalues -- -0.50143 -0.48348 -0.46607 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36230 -0.32443 Alpha virt. eigenvalues -- 0.07337 0.09471 0.18750 0.22032 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27712 0.28223 0.31405 0.32338 Alpha virt. eigenvalues -- 0.32820 0.32985 0.36297 0.36593 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41148 0.41333 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47900 0.48366 0.56226 0.57576 0.64966 Alpha virt. eigenvalues -- 0.66599 0.68661 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87240 0.92483 0.93683 0.94052 0.96627 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00621 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09030 1.10977 1.13457 Alpha virt. eigenvalues -- 1.15770 1.16326 1.17335 1.20260 1.23268 Alpha virt. eigenvalues -- 1.27398 1.27412 1.27708 1.29190 1.30510 Alpha virt. eigenvalues -- 1.31567 1.34021 1.35602 1.36657 1.38070 Alpha virt. eigenvalues -- 1.39622 1.41430 1.45458 1.49113 1.52615 Alpha virt. eigenvalues -- 1.59568 1.62063 1.69681 1.73431 1.77582 Alpha virt. eigenvalues -- 1.83154 1.87389 1.91084 1.91428 1.94425 Alpha virt. eigenvalues -- 1.94515 1.99511 2.03823 2.04685 2.09437 Alpha virt. eigenvalues -- 2.14131 2.16335 2.42475 2.46520 2.52198 Alpha virt. eigenvalues -- 2.61845 3.24373 3.57059 3.76548 3.94610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309040 0.401367 0.407310 -0.032210 0.439823 -0.037543 2 H 0.401367 0.395677 -0.032209 -0.001394 -0.035670 -0.001859 3 C 0.407310 -0.032209 5.309100 0.401365 -0.108407 0.003348 4 H -0.032210 -0.001394 0.401365 0.395663 0.002504 -0.000031 5 C 0.439823 -0.035670 -0.108407 0.002504 5.483130 0.395524 6 H -0.037543 -0.001859 0.003348 -0.000031 0.395524 0.412474 7 C -0.103325 0.001770 0.010142 0.000025 0.267004 -0.031452 8 C 0.010147 0.000025 -0.103329 0.001770 -0.061999 0.002132 9 C -0.108429 0.002504 0.439776 -0.035667 -0.041163 0.000054 10 H 0.003349 -0.000031 -0.037542 -0.001859 0.000054 0.000001 11 H 0.003979 -0.000021 -0.000346 0.000001 -0.046003 -0.000992 12 H -0.000999 -0.000041 0.000042 -0.000005 -0.051855 -0.001019 13 H -0.000346 0.000001 0.003983 -0.000021 0.002997 -0.000045 14 H 0.000042 -0.000005 -0.001001 -0.000041 0.003449 -0.000017 15 O 0.002767 -0.000208 0.002782 -0.000208 -0.000998 0.000036 16 C -0.016627 0.000985 -0.030429 -0.000164 0.047516 -0.011949 17 C -0.030405 -0.000164 -0.016684 0.000985 -0.020843 0.000592 18 C -0.021893 0.000660 0.002642 0.000058 -0.016310 0.001454 19 O -0.001948 0.000295 0.000120 0.000000 -0.001870 0.002102 20 C 0.002649 0.000058 -0.021923 0.000661 0.001844 -0.000045 21 O 0.000120 0.000000 -0.001953 0.000296 0.000004 0.000000 22 H 0.000049 0.000000 0.000214 -0.000006 0.000754 -0.000007 23 H 0.000214 -0.000006 0.000050 0.000000 -0.009047 -0.000102 7 8 9 10 11 12 1 C -0.103325 0.010147 -0.108429 0.003349 0.003979 -0.000999 2 H 0.001770 0.000025 0.002504 -0.000031 -0.000021 -0.000041 3 C 0.010142 -0.103329 0.439776 -0.037542 -0.000346 0.000042 4 H 0.000025 0.001770 -0.035667 -0.001859 0.000001 -0.000005 5 C 0.267004 -0.061999 -0.041163 0.000054 -0.046003 -0.051855 6 H -0.031452 0.002132 0.000054 0.000001 -0.000992 -0.001019 7 C 5.441356 0.231180 -0.062006 0.002133 0.387058 0.396776 8 C 0.231180 5.441335 0.266971 -0.031447 -0.037066 -0.042559 9 C -0.062006 0.266971 5.483587 0.395506 0.002998 0.003449 10 H 0.002133 -0.031447 0.395506 0.412459 -0.000045 -0.000017 11 H 0.387058 -0.037066 0.002998 -0.000045 0.495896 -0.026088 12 H 0.396776 -0.042559 0.003449 -0.000017 -0.026088 0.473375 13 H -0.037059 0.387077 -0.046049 -0.000993 -0.004336 0.002062 14 H -0.042558 0.396793 -0.051847 -0.001021 0.002062 -0.005570 15 O -0.000012 -0.000012 -0.001002 0.000036 0.000000 0.000000 16 C -0.031904 -0.005435 -0.020871 0.000595 -0.003350 0.001583 17 C -0.005441 -0.031986 0.047507 -0.011981 0.001098 0.000032 18 C 0.000389 -0.000004 0.001846 -0.000045 0.000054 -0.000021 19 O 0.000014 0.000000 0.000004 0.000000 0.000001 0.000000 20 C -0.000004 0.000392 -0.016387 0.001458 0.000000 0.000002 21 O 0.000000 0.000014 -0.001877 0.002117 0.000000 0.000000 22 H -0.000225 -0.001205 -0.009051 -0.000102 -0.000145 0.000008 23 H -0.001199 -0.000225 0.000753 -0.000007 0.002411 0.000018 13 14 15 16 17 18 1 C -0.000346 0.000042 0.002767 -0.016627 -0.030405 -0.021893 2 H 0.000001 -0.000005 -0.000208 0.000985 -0.000164 0.000660 3 C 0.003983 -0.001001 0.002782 -0.030429 -0.016684 0.002642 4 H -0.000021 -0.000041 -0.000208 -0.000164 0.000985 0.000058 5 C 0.002997 0.003449 -0.000998 0.047516 -0.020843 -0.016310 6 H -0.000045 -0.000017 0.000036 -0.011949 0.000592 0.001454 7 C -0.037059 -0.042558 -0.000012 -0.031904 -0.005441 0.000389 8 C 0.387077 0.396793 -0.000012 -0.005435 -0.031986 -0.000004 9 C -0.046049 -0.051847 -0.001002 -0.020871 0.047507 0.001846 10 H -0.000993 -0.001021 0.000036 0.000595 -0.011981 -0.000045 11 H -0.004336 0.002062 0.000000 -0.003350 0.001098 0.000054 12 H 0.002062 -0.005570 0.000000 0.001583 0.000032 -0.000021 13 H 0.495930 -0.026086 0.000000 0.001098 -0.003358 0.000000 14 H -0.026086 0.473364 0.000000 0.000032 0.001586 0.000002 15 O 0.000000 0.000000 8.630505 -0.106633 -0.106682 0.189904 16 C 0.001098 0.000032 -0.106633 6.011246 0.177610 0.140790 17 C -0.003358 0.001586 -0.106682 0.177610 6.011443 -0.071500 18 C 0.000000 0.000002 0.189904 0.140790 -0.071500 4.384252 19 O 0.000000 0.000000 -0.045231 -0.083329 0.003746 0.576641 20 C 0.000055 -0.000021 0.189946 -0.071514 0.140755 -0.082749 21 O 0.000001 0.000000 -0.045230 0.003745 -0.083334 -0.001264 22 H 0.002413 0.000019 0.001387 -0.024419 0.388059 0.002092 23 H -0.000145 0.000008 0.001388 0.388049 -0.024382 -0.022237 19 20 21 22 23 1 C -0.001948 0.002649 0.000120 0.000049 0.000214 2 H 0.000295 0.000058 0.000000 0.000000 -0.000006 3 C 0.000120 -0.021923 -0.001953 0.000214 0.000050 4 H 0.000000 0.000661 0.000296 -0.000006 0.000000 5 C -0.001870 0.001844 0.000004 0.000754 -0.009047 6 H 0.002102 -0.000045 0.000000 -0.000007 -0.000102 7 C 0.000014 -0.000004 0.000000 -0.000225 -0.001199 8 C 0.000000 0.000392 0.000014 -0.001205 -0.000225 9 C 0.000004 -0.016387 -0.001877 -0.009051 0.000753 10 H 0.000000 0.001458 0.002117 -0.000102 -0.000007 11 H 0.000001 0.000000 0.000000 -0.000145 0.002411 12 H 0.000000 0.000002 0.000000 0.000008 0.000018 13 H 0.000000 0.000055 0.000001 0.002413 -0.000145 14 H 0.000000 -0.000021 0.000000 0.000019 0.000008 15 O -0.045231 0.189946 -0.045230 0.001387 0.001388 16 C -0.083329 -0.071514 0.003745 -0.024419 0.388049 17 C 0.003746 0.140755 -0.083334 0.388059 -0.024382 18 C 0.576641 -0.082749 -0.001264 0.002092 -0.022237 19 O 8.142081 -0.001265 -0.000001 -0.000002 -0.000966 20 C -0.001265 4.384325 0.576620 -0.022231 0.002091 21 O -0.000001 0.576620 8.142106 -0.000964 -0.000002 22 H -0.000002 -0.022231 -0.000964 0.374467 -0.000081 23 H -0.000966 0.002091 -0.000002 -0.000081 0.374421 Mulliken charges: 1 1 C -0.227129 2 H 0.268266 3 C -0.227049 4 H 0.268277 5 C -0.250437 6 H 0.267345 7 C -0.422663 8 C -0.422569 9 C -0.250605 10 H 0.267383 11 H 0.222834 12 H 0.250827 13 H 0.222823 14 H 0.250809 15 O -0.712535 16 C -0.366625 17 C -0.366655 18 C 0.915237 19 O -0.590392 20 C 0.915283 21 O -0.590398 22 H 0.288977 23 H 0.288995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041137 3 C 0.041228 5 C 0.016908 7 C 0.050998 8 C 0.051063 9 C 0.016778 15 O -0.712535 16 C -0.077630 17 C -0.077678 18 C 0.915237 19 O -0.590392 20 C 0.915283 21 O -0.590398 Electronic spatial extent (au): = 1863.4992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3205 Y= -0.0013 Z= -2.2656 Tot= 6.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1135 YY= -85.0867 ZZ= -71.4823 XY= 0.0042 XZ= -0.5001 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5526 YY= -4.5259 ZZ= 9.0785 XY= 0.0042 XZ= -0.5001 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1259 YYY= -0.0190 ZZZ= 0.3998 XYY= -31.8129 XXY= 0.0114 XXZ= -12.6508 XZZ= 9.4510 YZZ= 0.0022 YYZ= -2.8865 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.5750 YYYY= -860.9012 ZZZZ= -368.3620 XXXY= 0.0435 XXXZ= -4.7241 YYYX= 0.0067 YYYZ= -0.0042 ZZZX= 24.6971 ZZZY= -0.0077 XXYY= -394.5173 XXZZ= -276.8121 YYZZ= -179.7760 XXYZ= 0.0000 YYXZ= 2.3025 ZZXY= 0.0008 N-N= 8.246957239812D+02 E-N=-3.066543296343D+03 KE= 6.044487000592D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C10H10O3|YHL211|14-Mar-20 14|0||# opt=(calcfc,ts,noeigen) freq rhf/3-21g geom=connectivity||Titl e Card Required||0,1|C,1.7984466067,-0.6637205227,-0.7282098|H,2.07468 26763,-1.1513547566,-1.6422638103|C,1.7733764119,0.7311147935,-0.67345 87874|H,2.0305981059,1.2984801388,-1.5461070064|C,1.1929861252,-1.3767 08884,0.2738244846|H,1.0525197084,-2.4345616579,0.1524041137|C,1.20615 66281,-0.8517028823,1.6978163574|C,1.1781793635,0.7070170425,1.7589895 209|C,1.1440307288,1.3411374178,0.3805268841|H,0.9655411016,2.39953603 02,0.3421914683|H,0.3926570541,-1.2780680033,2.2691840497|H,2.12608577 59,-1.2026368027,2.1536284399|H,0.3506546065,1.058004952,2.3606686793| H,2.0855444802,1.0539245863,2.2422043146|O,-0.7940725421,0.0498229293, -2.2707308968|C,-0.9057930665,-0.7234147739,-0.1092659001|C,-0.9299956 141,0.645517438,-0.0550370789|C,-0.8930437553,-1.1291439564,-1.5332693 136|O,-0.940684413,-2.2037554176,-2.0462787594|C,-0.9337851281,1.16258 60077,-1.4426081013|O,-1.0201104678,2.2720106067,-1.8691761617|H,-1.28 77956296,1.2478315375,0.7472095521|H,-1.2398556565,-1.3998600528,0.642 4952614||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6103681|RMSD=5.614 e-009|RMSF=1.829e-005|Dipole=0.8152325,-0.0848116,2.511231|Quadrupole= 3.3176549,-3.3506643,0.0330093,0.3058703,-4.800696,-0.2215264|PG=C01 [ X(C10H10O3)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 2 minutes 36.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 18:49:34 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7984466067,-0.6637205227,-0.7282098 H,0,2.0746826763,-1.1513547566,-1.6422638103 C,0,1.7733764119,0.7311147935,-0.6734587874 H,0,2.0305981059,1.2984801388,-1.5461070064 C,0,1.1929861252,-1.376708884,0.2738244846 H,0,1.0525197084,-2.4345616579,0.1524041137 C,0,1.2061566281,-0.8517028823,1.6978163574 C,0,1.1781793635,0.7070170425,1.7589895209 C,0,1.1440307288,1.3411374178,0.3805268841 H,0,0.9655411016,2.3995360302,0.3421914683 H,0,0.3926570541,-1.2780680033,2.2691840497 H,0,2.1260857759,-1.2026368027,2.1536284399 H,0,0.3506546065,1.058004952,2.3606686793 H,0,2.0855444802,1.0539245863,2.2422043146 O,0,-0.7940725421,0.0498229293,-2.2707308968 C,0,-0.9057930665,-0.7234147739,-0.1092659001 C,0,-0.9299956141,0.645517438,-0.0550370789 C,0,-0.8930437553,-1.1291439564,-1.5332693136 O,0,-0.940684413,-2.2037554176,-2.0462787594 C,0,-0.9337851281,1.1625860077,-1.4426081013 O,0,-1.0201104678,2.2720106067,-1.8691761617 H,0,-1.2877956296,1.2478315375,0.7472095521 H,0,-1.2398556565,-1.3998600528,0.6424952614 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3961 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3708 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.3708 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.074 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.5177 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.5602 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.0817 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.085 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.5177 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.0817 calculate D2E/DX2 analytically ! ! R13 R(8,14) 1.085 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R15 R(11,23) 2.3078 calculate D2E/DX2 analytically ! ! R16 R(13,22) 2.3073 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.3941 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.3941 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3702 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4807 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.065 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.4808 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.0651 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.1917 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.501 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0281 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.8851 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.5017 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 118.8812 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 120.0297 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.1719 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.1384 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 116.6094 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 112.4713 calculate D2E/DX2 analytically ! ! A11 A(5,7,11) 110.6537 calculate D2E/DX2 analytically ! ! A12 A(5,7,12) 106.8359 calculate D2E/DX2 analytically ! ! A13 A(8,7,11) 111.076 calculate D2E/DX2 analytically ! ! A14 A(8,7,12) 108.7765 calculate D2E/DX2 analytically ! ! A15 A(11,7,12) 106.7536 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 112.4711 calculate D2E/DX2 analytically ! ! A17 A(7,8,13) 111.0827 calculate D2E/DX2 analytically ! ! A18 A(7,8,14) 108.7784 calculate D2E/DX2 analytically ! ! A19 A(9,8,13) 110.6359 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 106.8422 calculate D2E/DX2 analytically ! ! A21 A(13,8,14) 106.7575 calculate D2E/DX2 analytically ! ! A22 A(3,9,8) 120.1376 calculate D2E/DX2 analytically ! ! A23 A(3,9,10) 119.1692 calculate D2E/DX2 analytically ! ! A24 A(8,9,10) 116.6085 calculate D2E/DX2 analytically ! ! A25 A(7,11,23) 100.3978 calculate D2E/DX2 analytically ! ! A26 A(8,13,22) 100.4272 calculate D2E/DX2 analytically ! ! A27 A(18,15,20) 110.7116 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 108.1775 calculate D2E/DX2 analytically ! ! A29 A(17,16,23) 126.9459 calculate D2E/DX2 analytically ! ! A30 A(18,16,23) 120.496 calculate D2E/DX2 analytically ! ! A31 A(16,17,20) 108.1688 calculate D2E/DX2 analytically ! ! A32 A(16,17,22) 126.9216 calculate D2E/DX2 analytically ! ! A33 A(20,17,22) 120.4962 calculate D2E/DX2 analytically ! ! A34 A(15,18,16) 106.1173 calculate D2E/DX2 analytically ! ! A35 A(15,18,19) 122.5258 calculate D2E/DX2 analytically ! ! A36 A(16,18,19) 131.3542 calculate D2E/DX2 analytically ! ! A37 A(15,20,17) 106.12 calculate D2E/DX2 analytically ! ! A38 A(15,20,21) 122.527 calculate D2E/DX2 analytically ! ! A39 A(17,20,21) 131.3501 calculate D2E/DX2 analytically ! ! A40 A(13,22,17) 103.9831 calculate D2E/DX2 analytically ! ! A41 A(11,23,16) 104.0122 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0032 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 165.6488 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -165.6495 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) -0.0039 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 3.4922 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 160.0207 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 169.0675 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -34.404 calculate D2E/DX2 analytically ! ! D9 D(1,3,9,8) 34.4147 calculate D2E/DX2 analytically ! ! D10 D(1,3,9,10) -169.0692 calculate D2E/DX2 analytically ! ! D11 D(4,3,9,8) -160.0172 calculate D2E/DX2 analytically ! ! D12 D(4,3,9,10) -3.501 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) 32.3683 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,11) 157.244 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,12) -86.9124 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) -170.5224 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,11) -45.6467 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,12) 70.1969 calculate D2E/DX2 analytically ! ! D19 D(5,7,8,9) 0.0071 calculate D2E/DX2 analytically ! ! D20 D(5,7,8,13) 124.6323 calculate D2E/DX2 analytically ! ! D21 D(5,7,8,14) -118.1445 calculate D2E/DX2 analytically ! ! D22 D(11,7,8,9) -124.6367 calculate D2E/DX2 analytically ! ! D23 D(11,7,8,13) -0.0115 calculate D2E/DX2 analytically ! ! D24 D(11,7,8,14) 117.2117 calculate D2E/DX2 analytically ! ! D25 D(12,7,8,9) 118.1498 calculate D2E/DX2 analytically ! ! D26 D(12,7,8,13) -117.2249 calculate D2E/DX2 analytically ! ! D27 D(12,7,8,14) -0.0017 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,23) -35.4906 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,23) 90.1732 calculate D2E/DX2 analytically ! ! D30 D(12,7,11,23) -151.3854 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,3) -32.3824 calculate D2E/DX2 analytically ! ! D32 D(7,8,9,10) 170.5207 calculate D2E/DX2 analytically ! ! D33 D(13,8,9,3) -157.2531 calculate D2E/DX2 analytically ! ! D34 D(13,8,9,10) 45.65 calculate D2E/DX2 analytically ! ! D35 D(14,8,9,3) 86.9045 calculate D2E/DX2 analytically ! ! D36 D(14,8,9,10) -70.1924 calculate D2E/DX2 analytically ! ! D37 D(7,8,13,22) -90.1503 calculate D2E/DX2 analytically ! ! D38 D(9,8,13,22) 35.5049 calculate D2E/DX2 analytically ! ! D39 D(14,8,13,22) 151.4001 calculate D2E/DX2 analytically ! ! D40 D(7,11,23,16) -18.9129 calculate D2E/DX2 analytically ! ! D41 D(8,13,22,17) 18.8385 calculate D2E/DX2 analytically ! ! D42 D(20,15,18,16) -8.3829 calculate D2E/DX2 analytically ! ! D43 D(20,15,18,19) 172.1576 calculate D2E/DX2 analytically ! ! D44 D(18,15,20,17) 8.3885 calculate D2E/DX2 analytically ! ! D45 D(18,15,20,21) -172.166 calculate D2E/DX2 analytically ! ! D46 D(18,16,17,20) 0.0091 calculate D2E/DX2 analytically ! ! D47 D(18,16,17,22) 156.1707 calculate D2E/DX2 analytically ! ! D48 D(23,16,17,20) -156.2357 calculate D2E/DX2 analytically ! ! D49 D(23,16,17,22) -0.0741 calculate D2E/DX2 analytically ! ! D50 D(17,16,18,15) 4.9983 calculate D2E/DX2 analytically ! ! D51 D(17,16,18,19) -175.6089 calculate D2E/DX2 analytically ! ! D52 D(23,16,18,15) 163.0587 calculate D2E/DX2 analytically ! ! D53 D(23,16,18,19) -17.5485 calculate D2E/DX2 analytically ! ! D54 D(17,16,23,11) -74.0059 calculate D2E/DX2 analytically ! ! D55 D(18,16,23,11) 132.3644 calculate D2E/DX2 analytically ! ! D56 D(16,17,20,15) -5.0134 calculate D2E/DX2 analytically ! ! D57 D(16,17,20,21) 175.6094 calculate D2E/DX2 analytically ! ! D58 D(22,17,20,15) -162.9902 calculate D2E/DX2 analytically ! ! D59 D(22,17,20,21) 17.6326 calculate D2E/DX2 analytically ! ! D60 D(16,17,22,13) 74.124 calculate D2E/DX2 analytically ! ! D61 D(20,17,22,13) -132.3416 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 1.798447 -0.663721 -0.728210 2 1 0 2.074683 -1.151355 -1.642264 3 6 0 1.773376 0.731115 -0.673459 4 1 0 2.030598 1.298480 -1.546107 5 6 0 1.192986 -1.376709 0.273824 6 1 0 1.052520 -2.434562 0.152404 7 6 0 1.206157 -0.851703 1.697816 8 6 0 1.178179 0.707017 1.758990 9 6 0 1.144031 1.341137 0.380527 10 1 0 0.965541 2.399536 0.342191 11 1 0 0.392657 -1.278068 2.269184 12 1 0 2.126086 -1.202637 2.153628 13 1 0 0.350655 1.058005 2.360669 14 1 0 2.085544 1.053925 2.242204 15 8 0 -0.794073 0.049823 -2.270731 16 6 0 -0.905793 -0.723415 -0.109266 17 6 0 -0.929996 0.645517 -0.055037 18 6 0 -0.893044 -1.129144 -1.533269 19 8 0 -0.940684 -2.203755 -2.046279 20 6 0 -0.933785 1.162586 -1.442608 21 8 0 -1.020110 2.272011 -1.869176 22 1 0 -1.287796 1.247832 0.747210 23 1 0 -1.239856 -1.399860 0.642495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072189 0.000000 3 C 1.396135 2.138471 0.000000 4 H 2.138476 2.452118 1.072185 0.000000 5 C 1.370769 2.121218 2.382671 3.342212 0.000000 6 H 2.113709 2.431516 3.350103 4.216299 1.074023 7 C 2.504346 3.464140 2.906888 3.978194 1.517748 8 C 2.906856 3.978164 2.504325 3.464117 2.558876 9 C 2.382648 3.342202 1.370799 2.121259 2.720381 10 H 3.350079 4.216288 2.113711 2.431531 3.783706 11 H 3.367200 4.259659 3.821302 4.886502 2.152142 12 H 2.950046 3.796587 3.443286 4.466850 2.105858 13 H 3.821205 4.886411 3.367035 4.259452 3.315460 14 H 3.443267 4.466819 2.950042 3.796594 3.252562 15 O 3.099947 3.172941 3.099553 3.172221 3.529611 16 C 2.774809 3.378824 3.100309 3.843822 2.231239 17 C 3.100268 3.843973 2.774526 3.378574 2.950356 18 C 2.847606 2.969810 3.362980 3.800159 2.770992 19 O 3.407617 3.219195 4.226609 4.619994 3.258747 20 C 3.363161 3.800666 2.847188 2.969301 3.730592 21 O 4.226652 4.620461 3.407003 3.218534 4.775291 22 H 3.918646 4.771995 3.414099 4.034055 3.642332 23 H 3.413505 4.033366 3.918208 4.771466 2.460726 6 7 8 9 10 6 H 0.000000 7 C 2.217509 0.000000 8 C 3.530782 1.560171 0.000000 9 C 3.783691 2.558840 1.517707 0.000000 10 H 4.838604 3.530746 2.217465 1.074028 0.000000 11 H 2.500731 1.081679 2.194973 3.315392 4.191213 12 H 2.583618 1.084983 2.168189 3.252554 4.195690 13 H 4.191309 2.195049 1.081669 2.151876 2.500408 14 H 4.195705 2.168201 1.084967 2.105892 2.583627 15 O 3.931113 4.534648 4.534350 3.528867 3.929982 16 C 2.613711 2.782505 3.143160 2.950263 3.668587 17 C 3.668826 3.142819 2.781884 2.230513 2.612935 18 C 2.886317 3.863099 4.301212 3.730225 4.407184 19 O 2.976632 4.522745 5.238535 4.775111 5.525285 20 C 4.407827 4.301044 3.862404 2.770022 2.884960 21 O 5.525795 5.238061 4.521645 3.257483 2.974764 22 H 4.403509 3.395806 2.719782 2.461085 2.562809 23 H 2.562378 2.719771 3.395936 3.642061 4.403336 11 12 13 14 15 11 H 0.000000 12 H 1.738913 0.000000 13 H 2.338241 2.881930 0.000000 14 H 2.881802 2.258663 1.738935 0.000000 15 O 4.876725 5.447103 4.876135 5.446742 0.000000 16 C 2.765979 3.813481 3.294343 4.199577 2.298327 17 C 3.294176 4.199227 2.765112 3.812820 2.298396 18 C 4.016697 4.765895 4.636072 5.281286 1.394133 19 O 4.610631 5.295898 5.632746 6.177510 2.269469 20 C 4.636124 5.281099 4.015674 4.765081 1.394112 21 O 5.632495 6.176948 4.609164 5.294552 2.269462 22 H 3.394186 4.431410 2.307337 3.694866 3.284350 23 H 2.307823 3.694859 3.394546 4.431525 3.284386 16 17 18 19 20 16 C 0.000000 17 C 1.370220 0.000000 18 C 1.480731 2.309969 0.000000 19 O 2.438164 3.476135 1.191737 0.000000 20 C 2.309888 1.480786 2.293884 3.420047 0.000000 21 O 3.476050 2.438176 3.420063 4.479973 1.191736 22 H 2.182954 1.065083 3.317593 4.453933 2.219885 23 H 1.065045 2.183148 2.219801 2.822279 3.317750 21 22 23 21 O 0.000000 22 H 2.822423 0.000000 23 H 4.454146 2.650195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817128 -0.698349 1.433759 2 1 0 -0.272809 -1.226454 2.191658 3 6 0 -0.816931 0.697786 1.433836 4 1 0 -0.272428 1.225664 2.191755 5 6 0 -1.254005 -1.360382 0.315789 6 1 0 -1.093443 -2.419508 0.238340 7 6 0 -2.377904 -0.780054 -0.523037 8 6 0 -2.377699 0.780117 -0.522914 9 6 0 -1.253574 1.359998 0.315843 10 1 0 -1.092735 2.419095 0.238512 11 1 0 -2.341113 -1.168957 -1.531715 12 1 0 -3.308023 -1.129198 -0.086958 13 1 0 -2.340607 1.169284 -1.531468 14 1 0 -3.307716 1.129465 -0.086820 15 8 0 2.002607 0.000256 0.351762 16 6 0 0.345462 -0.685180 -1.085721 17 6 0 0.345018 0.685040 -1.085629 18 6 0 1.455931 -1.146808 -0.221822 19 8 0 1.869167 -2.239753 0.012582 20 6 0 1.455422 1.147076 -0.221770 21 8 0 1.868053 2.240219 0.012770 22 1 0 -0.058669 1.324778 -1.835413 23 1 0 -0.058635 -1.325417 -1.834802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366154 0.8950717 0.6725573 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6957239812 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368137 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.82D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.94D-03 1.87D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.58D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.68D-11 2.27D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.50D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.17D-13 9.87D-08. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.48D-14 3.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 40 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.80D-02 9.20D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.22D-03 1.79D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.08D-05 2.01D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 9.11D-07 1.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.03D-09 1.21D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.39D-11 9.82D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.60D-13 6.51D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 465 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52168 -20.46630 -20.46585 -11.35040 -11.34946 Alpha occ. eigenvalues -- -11.22473 -11.22392 -11.22311 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50186 -1.43501 Alpha occ. eigenvalues -- -1.38485 -1.18286 -1.11698 -1.05029 -1.04826 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85108 -0.83643 -0.79764 Alpha occ. eigenvalues -- -0.73421 -0.69779 -0.69369 -0.68645 -0.65461 Alpha occ. eigenvalues -- -0.65386 -0.63349 -0.61812 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57952 -0.57133 -0.55916 -0.53481 -0.51227 Alpha occ. eigenvalues -- -0.50143 -0.48348 -0.46607 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36230 -0.32443 Alpha virt. eigenvalues -- 0.07337 0.09471 0.18750 0.22032 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27712 0.28223 0.31405 0.32338 Alpha virt. eigenvalues -- 0.32820 0.32985 0.36297 0.36593 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41148 0.41333 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47900 0.48366 0.56226 0.57576 0.64966 Alpha virt. eigenvalues -- 0.66599 0.68661 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87240 0.92483 0.93683 0.94052 0.96627 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00621 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09030 1.10977 1.13457 Alpha virt. eigenvalues -- 1.15770 1.16326 1.17335 1.20260 1.23268 Alpha virt. eigenvalues -- 1.27398 1.27412 1.27708 1.29190 1.30510 Alpha virt. eigenvalues -- 1.31567 1.34021 1.35602 1.36657 1.38070 Alpha virt. eigenvalues -- 1.39622 1.41430 1.45458 1.49113 1.52615 Alpha virt. eigenvalues -- 1.59568 1.62063 1.69681 1.73431 1.77582 Alpha virt. eigenvalues -- 1.83154 1.87389 1.91084 1.91428 1.94425 Alpha virt. eigenvalues -- 1.94515 1.99511 2.03823 2.04685 2.09437 Alpha virt. eigenvalues -- 2.14131 2.16335 2.42475 2.46520 2.52198 Alpha virt. eigenvalues -- 2.61845 3.24373 3.57059 3.76548 3.94610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309040 0.401367 0.407310 -0.032210 0.439823 -0.037543 2 H 0.401367 0.395677 -0.032209 -0.001394 -0.035670 -0.001859 3 C 0.407310 -0.032209 5.309100 0.401365 -0.108407 0.003348 4 H -0.032210 -0.001394 0.401365 0.395663 0.002504 -0.000031 5 C 0.439823 -0.035670 -0.108407 0.002504 5.483130 0.395524 6 H -0.037543 -0.001859 0.003348 -0.000031 0.395524 0.412474 7 C -0.103325 0.001770 0.010142 0.000025 0.267004 -0.031452 8 C 0.010147 0.000025 -0.103329 0.001770 -0.061999 0.002132 9 C -0.108429 0.002504 0.439776 -0.035667 -0.041163 0.000054 10 H 0.003349 -0.000031 -0.037542 -0.001859 0.000054 0.000001 11 H 0.003979 -0.000021 -0.000346 0.000001 -0.046003 -0.000992 12 H -0.000999 -0.000041 0.000042 -0.000005 -0.051855 -0.001019 13 H -0.000346 0.000001 0.003983 -0.000021 0.002997 -0.000045 14 H 0.000042 -0.000005 -0.001001 -0.000041 0.003449 -0.000017 15 O 0.002767 -0.000208 0.002782 -0.000208 -0.000998 0.000036 16 C -0.016627 0.000985 -0.030429 -0.000164 0.047516 -0.011949 17 C -0.030405 -0.000164 -0.016684 0.000985 -0.020843 0.000592 18 C -0.021893 0.000660 0.002642 0.000058 -0.016310 0.001454 19 O -0.001948 0.000295 0.000120 0.000000 -0.001870 0.002102 20 C 0.002649 0.000058 -0.021923 0.000661 0.001844 -0.000045 21 O 0.000120 0.000000 -0.001953 0.000296 0.000004 0.000000 22 H 0.000049 0.000000 0.000214 -0.000006 0.000754 -0.000007 23 H 0.000214 -0.000006 0.000050 0.000000 -0.009047 -0.000102 7 8 9 10 11 12 1 C -0.103325 0.010147 -0.108429 0.003349 0.003979 -0.000999 2 H 0.001770 0.000025 0.002504 -0.000031 -0.000021 -0.000041 3 C 0.010142 -0.103329 0.439776 -0.037542 -0.000346 0.000042 4 H 0.000025 0.001770 -0.035667 -0.001859 0.000001 -0.000005 5 C 0.267004 -0.061999 -0.041163 0.000054 -0.046003 -0.051855 6 H -0.031452 0.002132 0.000054 0.000001 -0.000992 -0.001019 7 C 5.441356 0.231180 -0.062006 0.002133 0.387058 0.396776 8 C 0.231180 5.441335 0.266971 -0.031447 -0.037066 -0.042559 9 C -0.062006 0.266971 5.483586 0.395506 0.002998 0.003449 10 H 0.002133 -0.031447 0.395506 0.412459 -0.000045 -0.000017 11 H 0.387058 -0.037066 0.002998 -0.000045 0.495896 -0.026088 12 H 0.396776 -0.042559 0.003449 -0.000017 -0.026088 0.473375 13 H -0.037059 0.387077 -0.046049 -0.000993 -0.004336 0.002062 14 H -0.042558 0.396793 -0.051847 -0.001021 0.002062 -0.005570 15 O -0.000012 -0.000012 -0.001002 0.000036 0.000000 0.000000 16 C -0.031904 -0.005435 -0.020871 0.000595 -0.003350 0.001583 17 C -0.005441 -0.031986 0.047507 -0.011981 0.001098 0.000032 18 C 0.000389 -0.000004 0.001846 -0.000045 0.000054 -0.000021 19 O 0.000014 0.000000 0.000004 0.000000 0.000001 0.000000 20 C -0.000004 0.000392 -0.016387 0.001458 0.000000 0.000002 21 O 0.000000 0.000014 -0.001877 0.002117 0.000000 0.000000 22 H -0.000225 -0.001205 -0.009051 -0.000102 -0.000145 0.000008 23 H -0.001199 -0.000225 0.000753 -0.000007 0.002411 0.000018 13 14 15 16 17 18 1 C -0.000346 0.000042 0.002767 -0.016627 -0.030405 -0.021893 2 H 0.000001 -0.000005 -0.000208 0.000985 -0.000164 0.000660 3 C 0.003983 -0.001001 0.002782 -0.030429 -0.016684 0.002642 4 H -0.000021 -0.000041 -0.000208 -0.000164 0.000985 0.000058 5 C 0.002997 0.003449 -0.000998 0.047516 -0.020843 -0.016310 6 H -0.000045 -0.000017 0.000036 -0.011949 0.000592 0.001454 7 C -0.037059 -0.042558 -0.000012 -0.031904 -0.005441 0.000389 8 C 0.387077 0.396793 -0.000012 -0.005435 -0.031986 -0.000004 9 C -0.046049 -0.051847 -0.001002 -0.020871 0.047507 0.001846 10 H -0.000993 -0.001021 0.000036 0.000595 -0.011981 -0.000045 11 H -0.004336 0.002062 0.000000 -0.003350 0.001098 0.000054 12 H 0.002062 -0.005570 0.000000 0.001583 0.000032 -0.000021 13 H 0.495930 -0.026086 0.000000 0.001098 -0.003358 0.000000 14 H -0.026086 0.473364 0.000000 0.000032 0.001586 0.000002 15 O 0.000000 0.000000 8.630505 -0.106633 -0.106682 0.189904 16 C 0.001098 0.000032 -0.106633 6.011247 0.177610 0.140790 17 C -0.003358 0.001586 -0.106682 0.177610 6.011443 -0.071500 18 C 0.000000 0.000002 0.189904 0.140790 -0.071500 4.384252 19 O 0.000000 0.000000 -0.045231 -0.083329 0.003746 0.576641 20 C 0.000055 -0.000021 0.189946 -0.071514 0.140755 -0.082749 21 O 0.000001 0.000000 -0.045230 0.003745 -0.083334 -0.001264 22 H 0.002413 0.000019 0.001387 -0.024419 0.388059 0.002092 23 H -0.000145 0.000008 0.001388 0.388049 -0.024382 -0.022237 19 20 21 22 23 1 C -0.001948 0.002649 0.000120 0.000049 0.000214 2 H 0.000295 0.000058 0.000000 0.000000 -0.000006 3 C 0.000120 -0.021923 -0.001953 0.000214 0.000050 4 H 0.000000 0.000661 0.000296 -0.000006 0.000000 5 C -0.001870 0.001844 0.000004 0.000754 -0.009047 6 H 0.002102 -0.000045 0.000000 -0.000007 -0.000102 7 C 0.000014 -0.000004 0.000000 -0.000225 -0.001199 8 C 0.000000 0.000392 0.000014 -0.001205 -0.000225 9 C 0.000004 -0.016387 -0.001877 -0.009051 0.000753 10 H 0.000000 0.001458 0.002117 -0.000102 -0.000007 11 H 0.000001 0.000000 0.000000 -0.000145 0.002411 12 H 0.000000 0.000002 0.000000 0.000008 0.000018 13 H 0.000000 0.000055 0.000001 0.002413 -0.000145 14 H 0.000000 -0.000021 0.000000 0.000019 0.000008 15 O -0.045231 0.189946 -0.045230 0.001387 0.001388 16 C -0.083329 -0.071514 0.003745 -0.024419 0.388049 17 C 0.003746 0.140755 -0.083334 0.388059 -0.024382 18 C 0.576641 -0.082749 -0.001264 0.002092 -0.022237 19 O 8.142081 -0.001265 -0.000001 -0.000002 -0.000966 20 C -0.001265 4.384325 0.576620 -0.022231 0.002091 21 O -0.000001 0.576620 8.142106 -0.000964 -0.000002 22 H -0.000002 -0.022231 -0.000964 0.374467 -0.000081 23 H -0.000966 0.002091 -0.000002 -0.000081 0.374421 Mulliken charges: 1 1 C -0.227129 2 H 0.268266 3 C -0.227049 4 H 0.268277 5 C -0.250437 6 H 0.267345 7 C -0.422663 8 C -0.422569 9 C -0.250605 10 H 0.267383 11 H 0.222834 12 H 0.250827 13 H 0.222823 14 H 0.250809 15 O -0.712535 16 C -0.366625 17 C -0.366655 18 C 0.915237 19 O -0.590392 20 C 0.915283 21 O -0.590398 22 H 0.288977 23 H 0.288995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041137 3 C 0.041228 5 C 0.016908 7 C 0.050998 8 C 0.051063 9 C 0.016778 15 O -0.712535 16 C -0.077630 17 C -0.077678 18 C 0.915237 19 O -0.590392 20 C 0.915283 21 O -0.590398 APT charges: 1 1 C -0.135198 2 H 0.078230 3 C -0.135026 4 H 0.078259 5 C -0.004359 6 H 0.038467 7 C 0.079724 8 C 0.079916 9 C -0.004932 10 H 0.038570 11 H -0.005767 12 H -0.002762 13 H -0.005790 14 H -0.002783 15 O -0.864714 16 C -0.115904 17 C -0.115230 18 C 1.195247 19 O -0.769334 20 C 1.195119 21 O -0.769284 22 H 0.073732 23 H 0.073819 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056967 3 C -0.056768 5 C 0.034108 7 C 0.071196 8 C 0.071343 9 C 0.033638 15 O -0.864714 16 C -0.042085 17 C -0.041498 18 C 1.195247 19 O -0.769334 20 C 1.195119 21 O -0.769284 Electronic spatial extent (au): = 1863.4992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3205 Y= -0.0012 Z= -2.2656 Tot= 6.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1135 YY= -85.0867 ZZ= -71.4823 XY= 0.0042 XZ= -0.5001 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5526 YY= -4.5259 ZZ= 9.0785 XY= 0.0042 XZ= -0.5001 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1259 YYY= -0.0190 ZZZ= 0.3998 XYY= -31.8129 XXY= 0.0114 XXZ= -12.6508 XZZ= 9.4510 YZZ= 0.0022 YYZ= -2.8865 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.5750 YYYY= -860.9012 ZZZZ= -368.3620 XXXY= 0.0435 XXXZ= -4.7241 YYYX= 0.0066 YYYZ= -0.0042 ZZZX= 24.6971 ZZZY= -0.0077 XXYY= -394.5173 XXZZ= -276.8121 YYZZ= -179.7760 XXYZ= 0.0000 YYXZ= 2.3025 ZZXY= 0.0008 N-N= 8.246957239812D+02 E-N=-3.066543295424D+03 KE= 6.044486998090D+02 Exact polarizability: 93.874 -0.006 108.789 0.024 0.003 82.189 Approx polarizability: 81.091 -0.010 119.002 -0.674 0.007 88.449 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 --- -643.8748 -0.2770 0.0005 0.0008 0.0010 0.8650 Low frequencies --- 1.6878 65.0123 142.0948 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.6970217 27.4456215 8.8820114 Diagonal vibrational hyperpolarizability: -242.2191882 0.0860601 9.3724780 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 -- -643.8748 65.0122 142.0948 Red. masses -- 7.6025 4.1873 7.2192 Frc consts -- 1.8570 0.0104 0.0859 IR Inten -- 36.4859 2.2400 0.6315 Raman Activ -- 83.6043 0.7508 2.3551 Depolar (P) -- 0.5924 0.7500 0.7500 Depolar (U) -- 0.7441 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.05 0.06 0.15 0.05 -0.07 0.09 0.04 2 1 0.21 0.00 -0.14 0.11 0.26 0.09 -0.15 0.08 0.09 3 6 -0.01 0.09 -0.04 -0.06 0.15 -0.05 0.07 0.09 -0.04 4 1 0.21 0.00 -0.14 -0.11 0.26 -0.09 0.15 0.08 -0.09 5 6 -0.25 -0.10 0.27 0.08 0.03 0.12 -0.12 0.06 0.07 6 1 -0.11 -0.06 0.11 0.16 0.04 0.19 -0.26 0.04 0.15 7 6 0.01 0.00 0.01 0.00 -0.11 0.13 -0.02 0.14 -0.03 8 6 0.01 0.00 0.01 0.00 -0.11 -0.13 0.02 0.13 0.03 9 6 -0.25 0.10 0.27 -0.08 0.03 -0.12 0.12 0.06 -0.07 10 1 -0.11 0.06 0.11 -0.16 0.04 -0.19 0.26 0.04 -0.15 11 1 0.12 -0.01 0.01 -0.09 -0.28 0.19 0.08 0.16 -0.03 12 1 -0.07 0.03 -0.14 0.05 -0.04 0.28 -0.07 0.14 -0.14 13 1 0.12 0.01 0.01 0.09 -0.28 -0.19 -0.08 0.16 0.03 14 1 -0.07 -0.03 -0.14 -0.05 -0.04 -0.28 0.07 0.14 0.13 15 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 16 6 0.26 0.11 -0.25 -0.02 0.06 -0.03 0.02 -0.17 0.04 17 6 0.26 -0.11 -0.25 0.02 0.06 0.03 -0.02 -0.17 -0.04 18 6 0.02 0.01 0.00 -0.02 -0.02 -0.09 0.12 -0.08 -0.03 19 8 -0.02 0.00 0.00 -0.03 -0.05 -0.18 0.33 -0.02 -0.15 20 6 0.02 -0.01 0.00 0.02 -0.02 0.09 -0.11 -0.08 0.03 21 8 -0.02 0.00 0.00 0.03 -0.05 0.18 -0.32 -0.02 0.15 22 1 -0.21 0.04 0.15 0.07 0.11 0.04 -0.02 -0.23 -0.08 23 1 -0.21 -0.04 0.15 -0.07 0.11 -0.04 0.02 -0.23 0.09 4 5 6 A A A Frequencies -- 152.5730 191.7210 200.5564 Red. masses -- 6.9920 14.8704 2.2419 Frc consts -- 0.0959 0.3220 0.0531 IR Inten -- 6.0918 1.0157 0.8971 Raman Activ -- 0.7451 0.2306 0.6880 Depolar (P) -- 0.2357 0.3733 0.7500 Depolar (U) -- 0.3814 0.5436 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 -0.10 0.08 0.00 -0.02 0.01 0.08 0.01 2 1 0.35 0.00 -0.17 0.10 0.01 -0.04 -0.01 0.10 0.03 3 6 0.25 0.00 -0.10 0.08 0.00 -0.02 -0.01 0.08 -0.01 4 1 0.35 0.00 -0.17 0.10 -0.01 -0.04 0.00 0.10 -0.03 5 6 0.14 0.01 -0.06 0.03 0.00 0.00 0.09 0.05 -0.01 6 1 0.16 0.01 -0.09 0.00 -0.01 0.00 0.12 0.05 0.03 7 6 0.05 0.00 0.07 0.01 0.00 0.03 0.13 -0.02 -0.13 8 6 0.05 0.00 0.07 0.01 0.00 0.03 -0.13 -0.02 0.13 9 6 0.14 -0.01 -0.06 0.03 0.00 0.00 -0.09 0.05 0.01 10 1 0.16 -0.01 -0.09 0.00 0.01 0.00 -0.12 0.05 -0.03 11 1 -0.06 0.00 0.06 -0.02 0.00 0.03 0.39 0.14 -0.18 12 1 0.10 0.00 0.17 0.02 0.00 0.06 0.11 -0.25 -0.37 13 1 -0.06 0.00 0.06 -0.02 0.00 0.03 -0.39 0.14 0.18 14 1 0.10 0.00 0.17 0.02 0.00 0.06 -0.11 -0.25 0.37 15 8 -0.17 0.00 0.06 -0.55 0.00 0.55 0.00 -0.04 0.00 16 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 -0.01 0.01 17 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 -0.01 -0.01 18 6 -0.11 -0.01 0.01 -0.09 0.01 0.05 0.00 -0.03 0.00 19 8 -0.22 -0.02 0.16 0.24 0.07 -0.28 -0.02 -0.04 -0.01 20 6 -0.11 0.01 0.01 -0.09 -0.01 0.05 0.00 -0.03 0.00 21 8 -0.23 0.02 0.16 0.24 -0.07 -0.28 0.02 -0.04 0.01 22 1 0.06 0.01 -0.17 0.08 -0.01 -0.10 -0.01 -0.02 -0.01 23 1 0.06 -0.01 -0.17 0.08 0.01 -0.10 0.01 -0.02 0.01 7 8 9 A A A Frequencies -- 260.6682 263.0021 405.2305 Red. masses -- 3.6163 3.9814 3.3753 Frc consts -- 0.1448 0.1623 0.3266 IR Inten -- 1.0010 4.2609 0.7873 Raman Activ -- 1.6006 4.9890 12.0004 Depolar (P) -- 0.7499 0.6497 0.4776 Depolar (U) -- 0.8571 0.7877 0.6465 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 2 1 0.20 0.01 -0.14 -0.18 0.00 0.24 0.34 -0.01 -0.21 3 6 -0.11 0.01 0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 4 1 -0.21 0.01 0.15 -0.18 0.00 0.24 0.34 0.01 -0.21 5 6 0.19 0.09 -0.16 0.08 0.00 0.10 -0.10 -0.02 0.05 6 1 0.22 0.10 -0.23 0.10 0.00 0.12 -0.17 -0.03 0.09 7 6 0.00 0.08 0.06 0.23 0.00 -0.09 0.03 0.01 -0.11 8 6 0.00 0.08 -0.06 0.23 0.00 -0.09 0.03 -0.01 -0.11 9 6 -0.19 0.09 0.16 0.09 0.00 0.10 -0.10 0.02 0.05 10 1 -0.21 0.10 0.24 0.11 0.00 0.12 -0.17 0.03 0.09 11 1 -0.25 0.01 0.07 0.40 0.00 -0.08 0.22 0.01 -0.10 12 1 0.11 0.11 0.32 0.14 0.01 -0.26 -0.06 -0.01 -0.30 13 1 0.26 0.01 -0.07 0.39 0.00 -0.08 0.22 -0.01 -0.10 14 1 -0.11 0.11 -0.33 0.15 -0.01 -0.26 -0.06 0.01 -0.30 15 8 0.00 -0.04 0.00 -0.06 0.00 -0.02 0.05 0.00 0.02 16 6 -0.03 -0.07 0.05 -0.04 0.01 -0.03 -0.09 0.01 0.16 17 6 0.03 -0.07 -0.05 -0.04 -0.01 -0.02 -0.09 -0.01 0.16 18 6 0.04 -0.05 0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 19 8 0.06 -0.04 0.03 -0.10 -0.02 -0.07 -0.03 -0.02 -0.05 20 6 -0.04 -0.05 -0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 21 8 -0.06 -0.04 -0.03 -0.10 0.02 -0.07 -0.03 0.02 -0.05 22 1 -0.03 -0.08 -0.02 -0.08 0.01 0.01 -0.11 0.00 0.18 23 1 0.02 -0.08 0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 10 11 12 A A A Frequencies -- 438.4126 492.1680 594.3469 Red. masses -- 9.3450 6.0656 5.5002 Frc consts -- 1.0583 0.8657 1.1448 IR Inten -- 13.0743 1.9477 1.4416 Raman Activ -- 1.2364 9.6672 2.2499 Depolar (P) -- 0.7461 0.7500 0.7500 Depolar (U) -- 0.8546 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.02 -0.07 -0.01 0.00 -0.06 0.18 -0.18 2 1 0.09 -0.01 -0.01 -0.15 -0.06 0.02 0.00 0.04 -0.31 3 6 0.06 0.00 0.02 0.07 -0.01 0.00 0.06 0.18 0.18 4 1 0.09 0.01 -0.01 0.15 -0.06 -0.02 0.00 0.04 0.31 5 6 -0.04 0.00 0.07 0.00 -0.01 -0.05 -0.11 0.06 -0.12 6 1 -0.12 -0.02 0.12 0.00 -0.02 0.00 0.08 0.08 0.07 7 6 0.05 0.00 -0.06 -0.03 -0.07 -0.02 -0.16 -0.20 -0.10 8 6 0.05 0.00 -0.06 0.03 -0.07 0.02 0.16 -0.20 0.10 9 6 -0.04 0.00 0.07 0.00 -0.01 0.05 0.11 0.06 0.12 10 1 -0.12 0.02 0.12 0.00 -0.02 0.00 -0.08 0.08 -0.07 11 1 0.20 0.00 -0.06 -0.05 -0.06 -0.03 -0.20 -0.15 -0.13 12 1 -0.02 0.00 -0.21 -0.03 -0.07 -0.01 -0.18 -0.13 -0.08 13 1 0.20 0.00 -0.06 0.05 -0.06 0.03 0.20 -0.15 0.13 14 1 -0.02 0.00 -0.21 0.03 -0.07 0.01 0.18 -0.13 0.08 15 8 -0.21 0.00 -0.24 0.00 0.06 0.00 0.00 -0.06 0.00 16 6 -0.18 -0.03 -0.09 -0.22 -0.04 0.30 -0.05 0.06 -0.05 17 6 -0.18 0.03 -0.09 0.22 -0.04 -0.30 0.05 0.06 0.05 18 6 -0.08 0.02 -0.09 -0.12 0.07 0.16 -0.02 -0.05 -0.03 19 8 0.25 0.22 0.25 -0.03 0.04 -0.14 0.08 0.00 0.06 20 6 -0.08 -0.02 -0.09 0.12 0.07 -0.16 0.02 -0.05 0.03 21 8 0.25 -0.22 0.25 0.03 0.04 0.14 -0.08 0.00 -0.06 22 1 -0.27 -0.01 -0.07 0.19 -0.20 -0.41 0.09 0.16 0.11 23 1 -0.27 0.01 -0.07 -0.19 -0.20 0.41 -0.09 0.16 -0.11 13 14 15 A A A Frequencies -- 618.4740 636.1662 649.6163 Red. masses -- 2.7263 5.6503 4.4131 Frc consts -- 0.6144 1.3473 1.0973 IR Inten -- 0.1360 0.0793 5.3547 Raman Activ -- 3.7722 13.8046 2.0716 Depolar (P) -- 0.7500 0.2680 0.7500 Depolar (U) -- 0.8571 0.4227 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 -0.10 0.12 0.03 0.20 0.12 -0.06 0.02 2 1 0.48 0.07 -0.27 0.04 -0.20 0.09 0.25 0.01 -0.02 3 6 -0.20 0.02 0.10 0.12 -0.03 0.20 -0.12 -0.06 -0.02 4 1 -0.48 0.07 0.27 0.04 0.20 0.09 -0.25 0.02 0.02 5 6 -0.10 -0.03 0.06 -0.03 0.29 0.02 -0.01 -0.04 0.08 6 1 -0.03 -0.02 0.02 -0.17 0.27 0.05 -0.02 -0.03 -0.03 7 6 -0.04 0.01 -0.02 -0.16 0.06 -0.12 0.04 0.05 0.02 8 6 0.04 0.01 0.02 -0.16 -0.06 -0.12 -0.04 0.05 -0.02 9 6 0.10 -0.03 -0.06 -0.03 -0.29 0.02 0.01 -0.04 -0.08 10 1 0.03 -0.02 -0.02 -0.17 -0.27 0.05 0.02 -0.03 0.03 11 1 0.14 0.05 -0.02 0.09 -0.02 -0.08 0.19 0.07 0.02 12 1 -0.13 0.02 -0.21 -0.15 -0.11 -0.22 -0.02 0.02 -0.14 13 1 -0.14 0.05 0.02 0.09 0.02 -0.08 -0.19 0.07 -0.02 14 1 0.13 0.02 0.21 -0.15 0.11 -0.22 0.02 0.02 0.14 15 8 0.00 0.04 0.00 -0.03 0.00 0.01 0.00 -0.10 0.00 16 6 0.05 -0.04 0.03 0.06 -0.02 -0.06 -0.19 0.12 0.01 17 6 -0.05 -0.04 -0.03 0.06 0.02 -0.06 0.19 0.12 -0.01 18 6 0.02 0.03 0.04 0.04 -0.05 -0.04 -0.15 -0.09 -0.04 19 8 -0.04 -0.01 -0.04 0.00 -0.07 0.01 0.13 0.04 0.08 20 6 -0.02 0.03 -0.04 0.04 0.05 -0.04 0.15 -0.09 0.04 21 8 0.04 -0.01 0.04 0.00 0.07 0.01 -0.13 0.04 -0.08 22 1 -0.05 -0.14 -0.11 0.14 -0.01 -0.14 0.38 0.28 0.03 23 1 0.05 -0.14 0.11 0.14 0.01 -0.14 -0.38 0.28 -0.03 16 17 18 A A A Frequencies -- 684.5846 799.7542 815.9962 Red. masses -- 10.3718 8.4734 3.2223 Frc consts -- 2.8639 3.1932 1.2641 IR Inten -- 2.7299 15.1025 59.3603 Raman Activ -- 11.0751 0.5319 2.4775 Depolar (P) -- 0.1366 0.7500 0.3547 Depolar (U) -- 0.2404 0.8571 0.5237 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 -0.01 -0.03 0.02 -0.04 -0.01 0.01 2 1 0.05 -0.07 -0.01 -0.03 -0.03 0.04 0.22 0.04 -0.14 3 6 0.02 0.00 0.06 0.01 -0.03 -0.02 -0.04 0.01 0.01 4 1 0.05 0.07 -0.01 0.03 -0.03 -0.03 0.22 -0.04 -0.14 5 6 0.02 0.11 -0.01 -0.02 0.00 0.02 0.01 0.00 0.00 6 1 0.11 0.14 -0.11 0.07 0.02 -0.09 0.22 0.05 -0.12 7 6 -0.04 0.02 -0.03 0.00 0.00 0.02 -0.02 -0.03 -0.01 8 6 -0.04 -0.02 -0.03 0.00 0.00 -0.02 -0.02 0.03 -0.01 9 6 0.02 -0.11 -0.01 0.02 0.00 -0.02 0.01 0.00 0.00 10 1 0.11 -0.14 -0.11 -0.07 0.02 0.09 0.22 -0.05 -0.12 11 1 -0.01 -0.02 -0.01 0.05 -0.02 0.02 0.02 -0.01 -0.02 12 1 -0.01 -0.02 0.00 -0.03 0.00 -0.03 -0.03 -0.03 -0.04 13 1 -0.01 0.02 -0.01 -0.05 -0.02 -0.02 0.02 0.01 -0.02 14 1 -0.01 0.02 0.00 0.03 0.00 0.03 -0.03 0.03 -0.04 15 8 0.23 0.00 0.12 0.00 -0.03 0.00 -0.05 0.00 0.13 16 6 0.00 0.05 -0.05 0.13 0.36 0.14 -0.04 0.01 0.04 17 6 0.00 -0.05 -0.05 -0.13 0.36 -0.14 -0.04 -0.01 0.04 18 6 -0.04 0.35 0.07 0.17 -0.04 0.26 0.18 0.04 -0.20 19 8 -0.10 0.39 -0.07 0.08 -0.22 0.01 -0.05 0.01 0.05 20 6 -0.04 -0.35 0.07 -0.17 -0.04 -0.26 0.18 -0.04 -0.20 21 8 -0.10 -0.39 -0.07 -0.08 -0.22 -0.01 -0.05 -0.01 0.05 22 1 0.21 0.22 0.07 -0.03 0.31 -0.24 -0.42 0.03 0.29 23 1 0.21 -0.22 0.07 0.04 0.31 0.24 -0.42 -0.03 0.29 19 20 21 A A A Frequencies -- 832.0476 844.5597 862.0929 Red. masses -- 1.4320 7.7622 3.5140 Frc consts -- 0.5841 3.2621 1.5387 IR Inten -- 20.6033 0.2402 2.7635 Raman Activ -- 8.0491 13.4819 19.8324 Depolar (P) -- 0.2250 0.7500 0.0035 Depolar (U) -- 0.3673 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.03 0.00 -0.02 0.02 -0.03 0.00 -0.07 2 1 0.35 0.02 -0.22 0.04 0.00 0.00 -0.08 -0.09 -0.11 3 6 -0.05 0.02 0.03 0.00 -0.02 -0.02 -0.03 0.00 -0.07 4 1 0.35 -0.02 -0.22 -0.04 0.00 0.00 -0.08 0.09 -0.11 5 6 0.01 0.05 -0.01 -0.01 -0.01 0.01 -0.08 0.16 -0.06 6 1 0.41 0.13 -0.29 0.00 -0.01 0.01 -0.32 0.14 -0.13 7 6 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.15 0.20 0.10 8 6 0.00 0.02 -0.01 0.03 0.00 0.00 0.15 -0.20 0.10 9 6 0.01 -0.05 -0.01 0.01 -0.01 -0.01 -0.08 -0.16 -0.06 10 1 0.41 -0.13 -0.29 0.00 -0.01 -0.01 -0.31 -0.14 -0.13 11 1 0.00 -0.04 0.00 0.04 0.02 -0.01 0.02 0.16 0.11 12 1 0.00 0.00 0.01 -0.07 0.01 -0.08 0.18 0.21 0.16 13 1 0.00 0.04 0.00 -0.04 0.02 0.01 0.02 -0.16 0.11 14 1 0.00 0.00 0.01 0.07 0.01 0.08 0.18 -0.21 0.16 15 8 0.00 0.00 -0.05 0.00 0.01 0.00 -0.01 0.00 0.00 16 6 0.02 0.03 0.01 -0.15 0.02 0.19 0.00 0.02 0.01 17 6 0.02 -0.03 0.01 0.15 0.02 -0.19 0.00 -0.02 0.01 18 6 -0.06 -0.02 0.06 0.34 0.04 -0.32 0.00 0.00 0.00 19 8 0.03 -0.01 -0.01 -0.08 -0.04 0.09 0.00 0.00 0.00 20 6 -0.06 0.02 0.06 -0.34 0.04 0.32 0.00 0.00 0.00 21 8 0.03 0.01 -0.01 0.08 -0.04 -0.09 0.00 0.00 0.00 22 1 -0.16 -0.01 0.12 0.33 0.05 -0.27 -0.23 0.03 0.18 23 1 -0.16 0.01 0.12 -0.33 0.05 0.27 -0.23 -0.03 0.18 22 23 24 A A A Frequencies -- 886.8170 932.1486 952.8974 Red. masses -- 1.2235 7.8911 1.7360 Frc consts -- 0.5669 4.0398 0.9287 IR Inten -- 24.1887 1.4288 7.1046 Raman Activ -- 5.7687 5.1599 3.1340 Depolar (P) -- 0.6555 0.6497 0.7500 Depolar (U) -- 0.7919 0.7877 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.11 2 1 0.11 0.06 -0.07 0.01 0.01 0.00 0.19 0.10 0.05 3 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 -0.11 4 1 0.11 -0.06 -0.07 0.01 -0.01 0.00 -0.19 0.10 -0.05 5 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.03 0.02 0.02 6 1 0.04 0.00 -0.08 0.05 0.01 -0.03 0.48 0.11 -0.29 7 6 -0.02 0.03 0.08 0.01 0.00 0.01 -0.13 0.00 -0.04 8 6 -0.02 -0.03 0.08 0.01 0.00 0.01 0.13 0.00 0.04 9 6 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.03 0.02 -0.02 10 1 0.04 0.00 -0.08 0.05 -0.01 -0.03 -0.48 0.11 0.29 11 1 0.35 0.33 -0.02 0.09 0.07 -0.01 0.02 0.08 -0.06 12 1 -0.10 -0.24 -0.31 -0.02 -0.04 -0.09 -0.21 0.04 -0.18 13 1 0.35 -0.33 -0.02 0.09 -0.07 -0.01 -0.02 0.08 0.06 14 1 -0.10 0.24 -0.31 -0.02 0.04 -0.09 0.21 0.04 0.18 15 8 0.00 0.00 0.00 0.31 0.00 0.26 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 -0.29 -0.02 -0.28 0.01 -0.02 -0.01 17 6 0.00 0.01 0.00 -0.29 0.02 -0.28 -0.01 -0.02 0.01 18 6 0.01 0.00 -0.01 -0.01 -0.07 0.09 -0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.07 -0.09 0.03 0.00 0.00 0.00 20 6 0.01 0.00 -0.01 -0.01 0.07 0.09 0.01 0.00 -0.01 21 8 0.00 0.00 0.00 0.07 0.09 0.03 0.00 0.00 0.00 22 1 0.21 -0.03 -0.15 -0.39 0.18 -0.13 -0.03 -0.02 0.02 23 1 0.21 0.03 -0.15 -0.38 -0.18 -0.12 0.03 -0.02 -0.02 25 26 27 A A A Frequencies -- 960.9606 961.8906 1014.0232 Red. masses -- 2.3650 1.2664 7.5570 Frc consts -- 1.2867 0.6904 4.5782 IR Inten -- 0.5908 69.5257 95.6055 Raman Activ -- 3.0914 10.4999 0.2217 Depolar (P) -- 0.7497 0.4156 0.7500 Depolar (U) -- 0.8569 0.5871 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.01 -0.04 0.01 0.03 0.02 -0.01 0.01 2 1 0.13 -0.20 -0.21 0.32 0.06 -0.19 0.02 -0.02 0.01 3 6 0.04 -0.07 -0.01 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 4 1 -0.12 -0.20 0.20 0.32 -0.06 -0.19 -0.02 -0.02 -0.01 5 6 -0.10 0.16 0.00 -0.05 0.00 0.01 -0.01 0.03 0.00 6 1 0.09 0.22 -0.31 -0.04 0.00 0.02 -0.05 0.03 -0.03 7 6 0.08 -0.05 0.09 0.05 0.00 -0.01 0.00 -0.01 0.01 8 6 -0.08 -0.05 -0.09 0.05 0.00 -0.01 0.00 -0.01 -0.01 9 6 0.10 0.16 0.01 -0.05 0.00 0.01 0.01 0.03 0.00 10 1 -0.09 0.22 0.31 -0.04 0.00 0.01 0.05 0.03 0.03 11 1 0.27 -0.21 0.16 -0.09 -0.17 0.05 0.06 -0.02 0.02 12 1 0.07 -0.17 0.00 0.03 0.21 0.12 -0.01 -0.04 -0.04 13 1 -0.27 -0.20 -0.16 -0.09 0.17 0.05 -0.06 -0.02 -0.02 14 1 -0.07 -0.18 0.01 0.03 -0.20 0.12 0.01 -0.04 0.04 15 8 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.54 0.00 16 6 0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.15 -0.05 -0.12 17 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.15 -0.05 0.12 18 6 -0.01 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.12 0.03 19 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 -0.02 20 6 0.01 0.00 0.02 0.02 0.00 -0.03 -0.01 -0.12 -0.03 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 0.03 22 1 0.05 -0.06 -0.08 0.37 -0.08 -0.32 0.26 0.27 0.34 23 1 -0.04 -0.06 0.07 0.37 0.08 -0.32 -0.26 0.27 -0.34 28 29 30 A A A Frequencies -- 1072.5479 1073.4312 1105.5166 Red. masses -- 2.8704 1.5549 2.1446 Frc consts -- 1.9455 1.0556 1.5442 IR Inten -- 9.6595 16.1224 30.8533 Raman Activ -- 8.8529 8.9890 0.0224 Depolar (P) -- 0.2970 0.7500 0.7440 Depolar (U) -- 0.4579 0.8571 0.8532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 -0.10 0.05 -0.03 0.03 0.13 -0.05 0.04 2 1 -0.04 0.13 -0.13 -0.07 -0.03 0.12 -0.32 -0.11 0.32 3 6 -0.05 -0.12 -0.10 -0.05 -0.03 -0.03 -0.13 -0.05 -0.04 4 1 -0.04 -0.13 -0.13 0.07 -0.03 -0.12 0.33 -0.11 -0.32 5 6 -0.01 0.14 0.02 0.01 0.06 -0.02 0.01 0.11 0.00 6 1 -0.04 0.11 0.44 -0.27 0.01 0.09 -0.21 0.07 0.08 7 6 0.04 -0.18 0.05 -0.05 -0.03 0.02 -0.06 -0.04 -0.07 8 6 0.04 0.18 0.05 0.05 -0.03 -0.02 0.06 -0.04 0.07 9 6 -0.01 -0.14 0.02 -0.01 0.06 0.02 -0.01 0.11 0.00 10 1 -0.04 -0.11 0.44 0.28 0.01 -0.09 0.21 0.07 -0.07 11 1 0.19 -0.24 0.08 0.15 -0.03 0.03 -0.10 -0.06 -0.07 12 1 0.05 -0.25 0.03 -0.10 -0.06 -0.12 -0.01 -0.06 0.03 13 1 0.19 0.24 0.08 -0.15 -0.03 -0.03 0.10 -0.06 0.07 14 1 0.05 0.25 0.03 0.10 -0.06 0.12 0.01 -0.06 -0.03 15 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.03 0.00 16 6 0.01 -0.01 -0.01 -0.07 -0.01 0.01 0.07 0.02 0.00 17 6 0.01 0.01 -0.01 0.07 -0.01 -0.01 -0.07 0.02 0.00 18 6 0.00 0.00 0.01 0.05 0.03 0.04 -0.04 -0.03 -0.04 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.01 -0.05 0.03 -0.04 0.04 -0.03 0.04 21 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.08 0.07 -0.38 0.15 0.39 0.22 -0.14 -0.29 23 1 -0.02 -0.08 0.07 0.38 0.15 -0.39 -0.22 -0.14 0.30 31 32 33 A A A Frequencies -- 1119.9066 1148.3824 1164.3962 Red. masses -- 1.3555 1.5191 1.4038 Frc consts -- 1.0016 1.1803 1.1214 IR Inten -- 5.4756 0.3617 18.3178 Raman Activ -- 1.4205 0.9238 18.1426 Depolar (P) -- 0.1767 0.7499 0.3009 Depolar (U) -- 0.3003 0.8571 0.4626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 -0.03 -0.03 0.08 0.02 -0.02 0.01 2 1 0.33 0.14 -0.15 0.45 0.07 -0.18 -0.09 -0.10 0.04 3 6 -0.05 -0.01 0.03 0.03 -0.03 -0.08 0.02 0.02 0.01 4 1 0.33 -0.14 -0.15 -0.45 0.07 0.18 -0.09 0.10 0.04 5 6 0.07 -0.02 -0.02 0.00 0.04 0.00 -0.05 -0.01 -0.01 6 1 -0.30 -0.11 0.29 -0.24 -0.01 0.13 0.09 0.03 -0.20 7 6 -0.02 0.05 -0.02 0.02 -0.02 -0.10 0.02 -0.03 0.01 8 6 -0.02 -0.05 -0.02 -0.02 -0.02 0.10 0.02 0.03 0.02 9 6 0.07 0.02 -0.02 0.00 0.04 0.00 -0.05 0.01 -0.01 10 1 -0.30 0.11 0.29 0.24 -0.01 -0.12 0.09 -0.03 -0.20 11 1 -0.08 0.12 -0.05 -0.25 -0.07 -0.08 0.04 -0.07 0.03 12 1 0.02 -0.03 0.01 0.14 0.03 0.20 -0.02 0.05 -0.01 13 1 -0.08 -0.12 -0.05 0.25 -0.07 0.08 0.04 0.07 0.03 14 1 0.02 0.03 0.01 -0.14 0.03 -0.20 -0.02 -0.05 -0.01 15 8 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.05 0.00 -0.04 16 6 0.02 -0.04 -0.02 0.01 0.02 0.03 -0.03 -0.07 -0.02 17 6 0.02 0.04 -0.02 -0.01 0.02 -0.03 -0.03 0.07 -0.02 18 6 0.00 0.00 0.02 -0.02 -0.02 -0.02 0.05 0.02 0.03 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 20 6 0.00 0.00 0.02 0.02 -0.02 0.02 0.05 -0.02 0.03 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 22 1 -0.04 0.27 0.21 -0.17 -0.01 0.04 0.25 0.54 0.22 23 1 -0.04 -0.27 0.21 0.17 -0.01 -0.04 0.24 -0.54 0.22 34 35 36 A A A Frequencies -- 1167.1888 1181.8454 1185.9772 Red. masses -- 2.4003 1.8480 1.6206 Frc consts -- 1.9267 1.5208 1.3430 IR Inten -- 64.8098 1.5891 1.9036 Raman Activ -- 0.9636 9.8057 1.3224 Depolar (P) -- 0.7494 0.3931 0.7499 Depolar (U) -- 0.8567 0.5643 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.11 -0.07 -0.06 -0.01 0.02 2 1 0.11 -0.01 -0.04 -0.08 0.37 0.15 0.23 0.03 -0.16 3 6 0.00 -0.02 -0.03 0.00 -0.11 -0.07 0.06 -0.01 -0.02 4 1 -0.11 -0.01 0.04 -0.08 -0.37 0.15 -0.23 0.03 0.16 5 6 -0.01 0.03 0.01 0.01 0.01 0.08 0.09 0.01 -0.05 6 1 -0.06 0.02 0.05 0.43 0.07 0.11 -0.32 -0.08 0.24 7 6 0.02 -0.01 -0.05 -0.03 0.11 -0.03 -0.07 0.00 0.08 8 6 -0.02 -0.01 0.05 -0.03 -0.11 -0.03 0.07 0.00 -0.08 9 6 0.01 0.03 -0.01 0.01 -0.01 0.08 -0.09 0.01 0.05 10 1 0.06 0.02 -0.05 0.42 -0.07 0.11 0.32 -0.08 -0.24 11 1 -0.14 -0.03 -0.04 -0.07 0.08 -0.02 0.23 0.11 0.04 12 1 0.07 0.01 0.08 -0.09 0.25 -0.04 -0.16 -0.09 -0.21 13 1 0.14 -0.04 0.04 -0.07 -0.08 -0.02 -0.23 0.11 -0.04 14 1 -0.07 0.01 -0.08 -0.09 -0.25 -0.04 0.16 -0.09 0.21 15 8 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 16 6 -0.05 -0.05 -0.12 -0.01 -0.01 0.00 0.04 0.01 -0.02 17 6 0.05 -0.05 0.12 -0.01 0.01 0.00 -0.04 0.01 0.02 18 6 0.10 0.09 0.12 0.01 0.01 0.00 -0.01 -0.01 0.00 19 8 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 -0.10 0.09 -0.12 0.01 -0.01 0.00 0.01 -0.01 0.00 21 8 0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.60 0.13 -0.02 0.09 0.10 0.01 0.20 -0.08 -0.18 23 1 -0.61 0.14 0.02 0.09 -0.10 0.01 -0.19 -0.08 0.18 37 38 39 A A A Frequencies -- 1301.7884 1310.5091 1324.9112 Red. masses -- 1.2277 2.4323 1.4239 Frc consts -- 1.2258 2.4612 1.4727 IR Inten -- 1.7952 235.1958 84.2333 Raman Activ -- 12.0427 49.6170 2.6721 Depolar (P) -- 0.7500 0.2581 0.2461 Depolar (U) -- 0.8571 0.4103 0.3950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 0.02 0.04 0.02 0.00 0.02 0.01 2 1 -0.07 -0.35 -0.21 0.06 0.37 0.22 0.09 0.38 0.20 3 6 0.01 -0.04 0.03 0.02 -0.04 0.02 0.00 -0.02 0.01 4 1 0.07 -0.35 0.21 0.06 -0.37 0.22 0.09 -0.38 0.20 5 6 0.03 0.04 0.06 -0.02 -0.01 -0.03 0.01 0.00 -0.01 6 1 0.29 0.06 0.46 -0.18 -0.02 -0.31 -0.26 -0.02 -0.29 7 6 -0.01 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 8 6 0.01 0.01 0.01 0.00 0.02 0.01 -0.01 0.00 0.00 9 6 -0.03 0.04 -0.06 -0.02 0.01 -0.03 0.01 0.00 -0.01 10 1 -0.29 0.06 -0.46 -0.18 0.02 -0.31 -0.26 0.02 -0.29 11 1 -0.02 0.03 -0.02 0.11 -0.19 0.08 0.14 -0.25 0.10 12 1 -0.03 0.09 0.00 -0.05 0.05 -0.04 -0.02 -0.02 -0.03 13 1 0.02 0.03 0.02 0.11 0.19 0.08 0.14 0.25 0.10 14 1 0.03 0.09 0.00 -0.05 -0.05 -0.04 -0.02 0.02 -0.03 15 8 0.00 0.00 0.00 0.09 0.00 0.08 -0.05 0.00 -0.05 16 6 -0.01 0.00 0.00 0.07 -0.05 0.03 -0.02 0.02 -0.03 17 6 0.01 0.00 0.00 0.07 0.05 0.03 -0.02 -0.02 -0.03 18 6 0.00 0.00 0.00 -0.14 -0.08 -0.12 0.08 0.04 0.08 19 8 0.00 0.00 0.00 0.02 0.03 0.02 -0.01 -0.01 -0.01 20 6 0.00 0.00 0.00 -0.14 0.07 -0.12 0.08 -0.04 0.08 21 8 0.00 0.00 0.00 0.02 -0.03 0.02 -0.01 0.01 -0.01 22 1 -0.05 0.01 0.03 0.02 0.17 0.16 -0.14 -0.14 -0.06 23 1 0.05 0.01 -0.03 0.02 -0.18 0.16 -0.14 0.14 -0.06 40 41 42 A A A Frequencies -- 1381.9149 1411.5573 1430.0235 Red. masses -- 1.1093 1.7969 1.0827 Frc consts -- 1.2482 2.1095 1.3045 IR Inten -- 4.0219 17.9346 1.2350 Raman Activ -- 10.0321 39.6605 5.5579 Depolar (P) -- 0.6895 0.2822 0.7500 Depolar (U) -- 0.8162 0.4402 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.04 0.07 0.07 0.01 0.00 0.01 2 1 -0.02 -0.16 -0.09 0.05 0.13 0.10 0.00 -0.03 -0.01 3 6 -0.01 0.01 0.00 0.04 -0.07 0.07 -0.01 0.00 -0.01 4 1 -0.02 0.16 -0.09 0.05 -0.13 0.10 0.00 -0.03 0.01 5 6 0.03 -0.01 -0.03 -0.08 0.00 -0.07 -0.02 0.00 0.02 6 1 0.01 -0.03 0.14 0.02 0.00 0.04 0.03 0.01 0.01 7 6 -0.02 0.00 0.04 0.05 -0.09 0.02 -0.03 0.00 0.04 8 6 -0.02 0.00 0.04 0.06 0.09 0.02 0.03 0.00 -0.04 9 6 0.03 0.01 -0.03 -0.08 0.00 -0.07 0.02 0.00 -0.02 10 1 0.01 0.03 0.14 0.02 0.00 0.04 -0.03 0.01 -0.01 11 1 0.18 -0.22 0.13 -0.26 0.44 -0.19 -0.13 0.45 -0.13 12 1 -0.30 0.43 -0.23 -0.12 0.25 -0.09 0.18 -0.45 0.12 13 1 0.18 0.22 0.13 -0.26 -0.44 -0.19 0.14 0.45 0.13 14 1 -0.30 -0.43 -0.23 -0.12 -0.25 -0.09 -0.18 -0.45 -0.12 15 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.02 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.01 0.01 17 6 0.02 0.01 -0.01 0.02 0.03 -0.02 0.00 -0.01 -0.01 18 6 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.09 -0.04 0.01 -0.18 -0.10 -0.02 0.00 0.06 0.04 23 1 -0.09 0.04 0.01 -0.18 0.10 -0.02 0.00 0.06 -0.04 43 44 45 A A A Frequencies -- 1456.9698 1517.2510 1533.1786 Red. masses -- 1.6119 1.3736 1.4122 Frc consts -- 2.0160 1.8631 1.9558 IR Inten -- 0.0004 5.6827 2.7688 Raman Activ -- 0.5620 0.2048 0.5700 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.06 -0.01 2 1 0.01 0.02 0.01 0.02 0.11 0.04 0.09 0.42 0.26 3 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.06 0.01 4 1 -0.01 0.02 -0.01 -0.02 0.11 -0.04 -0.09 0.42 -0.26 5 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 -0.08 6 1 0.02 0.00 0.00 0.09 -0.02 0.11 0.25 0.03 0.39 7 6 0.01 -0.01 0.01 -0.07 0.09 -0.05 0.04 -0.01 0.03 8 6 -0.01 -0.01 -0.01 0.07 0.09 0.05 -0.04 -0.01 -0.03 9 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 0.08 10 1 -0.02 0.00 0.00 -0.09 -0.02 -0.11 -0.25 0.03 -0.39 11 1 -0.03 0.08 -0.03 0.21 -0.40 0.15 -0.03 0.07 0.00 12 1 0.02 -0.03 0.01 0.20 -0.41 0.14 -0.03 0.06 -0.05 13 1 0.03 0.08 0.03 -0.21 -0.40 -0.15 0.03 0.07 0.00 14 1 -0.02 -0.03 -0.01 -0.20 -0.40 -0.14 0.03 0.06 0.05 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.10 0.07 -0.10 -0.01 0.00 -0.01 0.01 0.00 0.01 17 6 0.10 0.07 0.10 0.01 0.00 0.01 -0.01 0.00 -0.01 18 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.26 -0.58 -0.24 -0.01 -0.02 -0.01 0.02 0.02 0.00 23 1 0.26 -0.58 0.24 0.01 -0.02 0.01 -0.02 0.02 0.00 46 47 48 A A A Frequencies -- 1549.0857 1606.6207 1653.2131 Red. masses -- 2.4004 1.7338 1.1184 Frc consts -- 3.3937 2.6368 1.8010 IR Inten -- 40.7871 5.1455 7.5838 Raman Activ -- 84.4119 2.3468 19.2108 Depolar (P) -- 0.3088 0.7365 0.7500 Depolar (U) -- 0.4719 0.8482 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.04 0.02 -0.09 0.03 0.01 0.02 0.03 2 1 0.02 0.17 0.12 0.10 0.25 0.24 -0.01 -0.10 -0.03 3 6 -0.01 0.08 -0.04 0.02 0.09 0.03 -0.01 0.02 -0.03 4 1 0.02 -0.18 0.12 0.10 -0.25 0.24 0.01 -0.10 0.03 5 6 0.06 0.06 0.03 -0.07 0.00 -0.11 0.00 -0.01 -0.02 6 1 -0.21 0.04 -0.07 0.28 0.00 0.44 0.02 -0.01 0.03 7 6 0.00 -0.07 0.01 0.01 0.03 0.01 0.04 0.04 0.03 8 6 0.00 0.07 0.01 0.01 -0.03 0.01 -0.03 0.04 -0.03 9 6 0.06 -0.06 0.03 -0.07 0.00 -0.11 0.00 -0.01 0.02 10 1 -0.21 -0.04 -0.07 0.28 0.00 0.44 -0.02 -0.01 -0.03 11 1 -0.08 0.24 -0.11 0.09 -0.15 0.09 -0.44 -0.21 0.08 12 1 -0.17 0.30 -0.07 0.07 -0.11 0.02 -0.10 -0.24 -0.42 13 1 -0.09 -0.24 -0.11 0.09 0.15 0.09 0.44 -0.21 -0.08 14 1 -0.17 -0.31 -0.07 0.07 0.11 0.02 0.10 -0.24 0.42 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.19 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 17 6 -0.04 -0.19 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.32 0.15 0.13 0.04 0.03 0.05 -0.01 0.00 0.00 23 1 0.32 -0.15 0.13 0.04 -0.03 0.05 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1661.3968 1685.1961 1721.5925 Red. masses -- 2.7342 1.2838 2.9313 Frc consts -- 4.4466 2.1481 5.1188 IR Inten -- 12.8407 4.9474 12.9168 Raman Activ -- 16.8508 18.4955 7.8305 Depolar (P) -- 0.5643 0.6609 0.7500 Depolar (U) -- 0.7215 0.7958 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.18 0.07 0.01 0.07 0.03 0.08 0.11 0.17 2 1 -0.05 -0.23 -0.17 -0.01 -0.08 -0.06 -0.01 -0.46 -0.13 3 6 0.02 -0.18 0.07 0.01 -0.07 0.03 -0.08 0.11 -0.17 4 1 -0.05 0.23 -0.17 -0.01 0.08 -0.06 0.01 -0.46 0.13 5 6 -0.02 -0.07 -0.05 -0.02 -0.03 -0.03 -0.09 -0.07 -0.16 6 1 0.00 -0.07 -0.07 0.00 -0.04 -0.01 0.16 -0.09 0.20 7 6 0.03 0.05 0.02 -0.04 -0.01 -0.03 0.00 0.01 0.01 8 6 0.03 -0.05 0.02 -0.04 0.01 -0.03 0.00 0.01 -0.01 9 6 -0.02 0.07 -0.05 -0.02 0.03 -0.03 0.09 -0.07 0.16 10 1 0.00 0.07 -0.07 0.00 0.04 -0.01 -0.16 -0.09 -0.20 11 1 -0.26 -0.24 0.10 0.47 0.15 -0.05 0.27 0.00 0.03 12 1 -0.03 -0.25 -0.29 0.12 0.18 0.42 0.06 0.06 0.17 13 1 -0.26 0.24 0.10 0.47 -0.15 -0.05 -0.27 0.00 -0.03 14 1 -0.03 0.25 -0.29 0.12 -0.18 0.42 -0.06 0.06 -0.17 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.17 -0.01 0.00 0.05 -0.01 0.01 0.00 0.00 17 6 -0.01 -0.17 -0.01 0.00 -0.05 -0.01 -0.01 0.00 0.00 18 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.07 0.15 0.01 0.01 0.05 0.03 0.00 -0.02 23 1 0.12 -0.07 0.15 0.01 -0.01 0.05 -0.03 0.00 0.02 52 53 54 A A A Frequencies -- 1980.1216 2064.6484 3204.0316 Red. masses -- 12.7500 12.3290 1.0681 Frc consts -- 29.4539 30.9649 6.4602 IR Inten -- 655.9808 253.3234 14.9459 Raman Activ -- 21.6585 81.5866 53.2468 Depolar (P) -- 0.7500 0.1510 0.7499 Depolar (U) -- 0.8571 0.2624 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 1 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 9 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 10 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 -0.02 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.06 0.19 12 1 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.58 0.20 -0.28 13 1 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.06 -0.19 14 1 0.01 0.01 0.01 0.01 0.02 0.00 -0.58 0.20 0.28 15 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.02 -0.06 0.02 -0.04 0.05 -0.02 0.00 0.00 0.00 17 6 -0.02 -0.06 -0.02 -0.04 -0.05 -0.02 0.00 0.00 0.00 18 6 -0.24 0.51 -0.15 0.20 -0.54 0.12 0.00 0.00 0.00 19 8 0.14 -0.34 0.08 -0.12 0.31 -0.07 0.00 0.00 0.00 20 6 0.24 0.51 0.15 0.20 0.54 0.12 0.00 0.00 0.00 21 8 -0.14 -0.34 -0.08 -0.12 -0.31 -0.07 0.00 0.00 0.00 22 1 0.06 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 23 1 -0.06 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.1506 3245.7477 3268.1217 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5142 6.7916 6.9140 IR Inten -- 28.1873 8.4941 26.9767 Raman Activ -- 207.1663 32.5732 78.9833 Depolar (P) -- 0.1379 0.7500 0.7170 Depolar (U) -- 0.2424 0.8571 0.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 7 6 -0.04 -0.02 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 8 6 -0.04 0.03 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 11 1 -0.03 0.09 0.26 -0.03 0.24 0.64 -0.03 0.23 0.61 12 1 0.55 0.19 -0.27 -0.16 -0.06 0.06 -0.23 -0.09 0.10 13 1 -0.03 -0.09 0.26 0.03 0.24 -0.63 -0.03 -0.23 0.61 14 1 0.56 -0.19 -0.27 0.16 -0.06 -0.06 -0.23 0.09 0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 23 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 58 59 60 A A A Frequencies -- 3351.6475 3355.8810 3369.9766 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1926 7.2221 7.3133 IR Inten -- 0.6028 0.6192 5.4043 Raman Activ -- 18.0387 98.1487 28.4939 Depolar (P) -- 0.7500 0.5643 0.7500 Depolar (U) -- 0.8571 0.7214 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.04 2 1 0.22 -0.21 0.31 0.14 -0.14 0.19 -0.28 0.27 -0.40 3 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 4 1 -0.22 -0.21 -0.31 0.14 0.14 0.19 0.28 0.27 0.40 5 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.04 -0.01 6 1 -0.08 0.54 0.04 -0.10 0.64 0.05 -0.06 0.43 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 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.04 0.01 10 1 0.08 0.55 -0.04 -0.10 -0.64 0.05 0.06 0.43 -0.04 11 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 23 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 61 62 63 A A A Frequencies -- 3384.8418 3454.9866 3473.3567 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6707 7.8215 IR Inten -- 3.2170 0.5695 2.0924 Raman Activ -- 150.1592 43.0227 76.3680 Depolar (P) -- 0.1575 0.7498 0.1334 Depolar (U) -- 0.2722 0.8570 0.2353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 11 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 0.04 0.04 0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.03 0.04 -0.04 0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.28 -0.42 0.50 -0.27 0.42 -0.48 23 1 0.00 0.00 0.00 -0.28 -0.42 -0.49 -0.28 -0.43 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.420022016.309012683.40160 X 0.99983 0.00001 0.01856 Y -0.00001 1.00000 -0.00001 Z -0.01856 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04296 0.03228 Rotational constants (GHZ): 1.23662 0.89507 0.67256 1 imaginary frequencies ignored. Zero-point vibrational energy 513190.4 (Joules/Mol) 122.65544 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.54 204.44 219.52 275.84 288.56 (Kelvin) 375.04 378.40 583.04 630.78 708.12 855.13 889.85 915.30 934.65 984.96 1150.67 1174.04 1197.13 1215.13 1240.36 1275.93 1341.15 1371.01 1382.61 1383.94 1458.95 1543.16 1544.43 1590.59 1611.29 1652.26 1675.30 1679.32 1700.41 1706.35 1872.98 1885.53 1906.25 1988.26 2030.91 2057.48 2096.25 2182.98 2205.90 2228.79 2311.57 2378.60 2390.38 2424.62 2476.98 2848.95 2970.56 4609.88 4637.39 4669.90 4702.09 4822.27 4828.36 4848.64 4870.03 4970.95 4997.38 Zero-point correction= 0.195464 (Hartree/Particle) Thermal correction to Energy= 0.204890 Thermal correction to Enthalpy= 0.205834 Thermal correction to Gibbs Free Energy= 0.160237 Sum of electronic and zero-point Energies= -605.414904 Sum of electronic and thermal Energies= -605.405479 Sum of electronic and thermal Enthalpies= -605.404534 Sum of electronic and thermal Free Energies= -605.450132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.570 36.965 95.967 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.793 31.004 24.083 Vibration 1 0.597 1.971 4.299 Vibration 2 0.616 1.911 2.775 Vibration 3 0.619 1.900 2.640 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.459 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.197914D-73 -73.703523 -169.708633 Total V=0 0.159746D+17 16.203431 37.309778 Vib (Bot) 0.210670D-87 -87.676396 -201.882364 Vib (Bot) 1 0.317444D+01 0.501667 1.155132 Vib (Bot) 2 0.143017D+01 0.155388 0.357795 Vib (Bot) 3 0.132800D+01 0.123199 0.283675 Vib (Bot) 4 0.104326D+01 0.018392 0.042349 Vib (Bot) 5 0.993999D+00 -0.002614 -0.006019 Vib (Bot) 6 0.744885D+00 -0.127911 -0.294525 Vib (Bot) 7 0.737422D+00 -0.132284 -0.304594 Vib (Bot) 8 0.438149D+00 -0.358378 -0.825196 Vib (Bot) 9 0.394809D+00 -0.403613 -0.929353 Vib (Bot) 10 0.336251D+00 -0.473336 -1.089897 Vib (Bot) 11 0.252693D+00 -0.597407 -1.375580 Vib (Bot) 12 0.236835D+00 -0.625554 -1.440392 Vib (V=0) 0.170042D+03 2.230557 5.136047 Vib (V=0) 1 0.371358D+01 0.569792 1.311996 Vib (V=0) 2 0.201506D+01 0.304287 0.700647 Vib (V=0) 3 0.191901D+01 0.283077 0.651809 Vib (V=0) 4 0.165689D+01 0.219293 0.504941 Vib (V=0) 5 0.161267D+01 0.207545 0.477891 Vib (V=0) 6 0.139714D+01 0.145239 0.334425 Vib (V=0) 7 0.139095D+01 0.143311 0.329987 Vib (V=0) 8 0.116481D+01 0.066256 0.152560 Vib (V=0) 9 0.113708D+01 0.055792 0.128466 Vib (V=0) 10 0.110255D+01 0.042398 0.097624 Vib (V=0) 11 0.106023D+01 0.025399 0.058483 Vib (V=0) 12 0.105325D+01 0.022533 0.051885 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100591D+07 6.002558 13.821400 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014451 -0.000011969 -0.000004047 2 1 0.000000422 -0.000002958 0.000001578 3 6 0.000009038 0.000008853 0.000012865 4 1 0.000003292 0.000003067 0.000002061 5 6 -0.000045046 0.000024032 0.000010858 6 1 -0.000001008 0.000000653 0.000002924 7 6 0.000001460 -0.000007361 -0.000016544 8 6 -0.000007346 0.000019865 -0.000015343 9 6 -0.000025860 -0.000014600 -0.000006556 10 1 0.000001097 -0.000002618 0.000003995 11 1 -0.000001996 -0.000001655 -0.000010158 12 1 0.000000840 0.000006340 0.000001220 13 1 0.000005649 -0.000019524 0.000022979 14 1 0.000009006 -0.000003077 0.000003931 15 8 0.000012195 0.000004473 0.000000144 16 6 0.000086028 -0.000008063 0.000009701 17 6 -0.000047895 -0.000025343 -0.000031669 18 6 -0.000009980 0.000011132 -0.000005855 19 8 0.000001277 0.000001707 0.000001643 20 6 -0.000014445 -0.000001920 -0.000011012 21 8 -0.000010521 -0.000000834 -0.000002661 22 1 0.000044964 0.000028422 0.000009210 23 1 -0.000025623 -0.000008620 0.000020737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086028 RMS 0.000018292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040306 RMS 0.000009663 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 --- -0.15552 0.00117 0.00602 0.00815 0.01426 Eigenvalues --- 0.01462 0.01769 0.01849 0.02264 0.02325 Eigenvalues --- 0.02756 0.02865 0.03139 0.03292 0.04225 Eigenvalues --- 0.04403 0.04776 0.05691 0.05837 0.07125 Eigenvalues --- 0.07260 0.07508 0.07717 0.09726 0.09913 Eigenvalues --- 0.11325 0.12718 0.13591 0.14079 0.14492 Eigenvalues --- 0.16317 0.18274 0.18894 0.21052 0.21907 Eigenvalues --- 0.22668 0.24121 0.24360 0.26520 0.26909 Eigenvalues --- 0.28489 0.29910 0.31496 0.31888 0.35728 Eigenvalues --- 0.36567 0.36922 0.37550 0.37755 0.39275 Eigenvalues --- 0.39821 0.39887 0.39893 0.40151 0.40287 Eigenvalues --- 0.43327 0.49112 0.51666 0.54011 0.59611 Eigenvalues --- 1.01373 1.01413 1.08055 Eigenvectors required to have negative eigenvalues: R2 R19 A26 A25 R5 1 -0.25729 0.23623 -0.22741 -0.22737 0.19894 R3 D9 D8 D48 D47 1 0.19884 0.18870 -0.18862 0.18479 -0.18468 Angle between quadratic step and forces= 59.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031619 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R2 2.63831 0.00001 0.00000 0.00011 0.00011 2.63842 R3 2.59038 0.00000 0.00000 -0.00004 -0.00004 2.59034 R4 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R5 2.59043 -0.00001 0.00000 -0.00009 -0.00009 2.59034 R6 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R7 2.86813 -0.00002 0.00000 -0.00009 -0.00009 2.86804 R8 2.94830 -0.00001 0.00000 0.00001 0.00001 2.94830 R9 2.04408 -0.00002 0.00000 -0.00001 -0.00001 2.04407 R10 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05031 R11 2.86805 -0.00001 0.00000 -0.00001 -0.00001 2.86804 R12 2.04406 -0.00001 0.00000 0.00001 0.00001 2.04407 R13 2.05029 0.00001 0.00000 0.00002 0.00002 2.05031 R14 2.02962 0.00000 0.00000 -0.00001 -0.00001 2.02961 R15 4.36115 -0.00002 0.00000 -0.00091 -0.00091 4.36025 R16 4.36023 0.00001 0.00000 0.00001 0.00001 4.36025 R17 2.63453 0.00000 0.00000 -0.00003 -0.00003 2.63450 R18 2.63449 -0.00001 0.00000 0.00001 0.00001 2.63450 R19 2.58934 0.00000 0.00000 -0.00008 -0.00008 2.58926 R20 2.79818 0.00000 0.00000 0.00008 0.00008 2.79825 R21 2.01264 0.00003 0.00000 0.00007 0.00007 2.01271 R22 2.79828 0.00001 0.00000 -0.00003 -0.00003 2.79825 R23 2.01272 0.00002 0.00000 0.00000 0.00000 2.01271 R24 2.25206 0.00000 0.00000 -0.00001 -0.00001 2.25205 R25 2.25206 0.00000 0.00000 0.00000 0.00000 2.25205 A1 2.08569 0.00000 0.00000 0.00001 0.00001 2.08570 A2 2.09489 0.00000 0.00000 0.00002 0.00002 2.09490 A3 2.07494 0.00000 0.00000 -0.00004 -0.00004 2.07489 A4 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A5 2.07487 0.00000 0.00000 0.00002 0.00002 2.07489 A6 2.09491 0.00000 0.00000 -0.00001 -0.00001 2.09490 A7 2.07994 0.00000 0.00000 0.00001 0.00001 2.07995 A8 2.09681 0.00000 0.00000 -0.00002 -0.00002 2.09679 A9 2.03522 0.00000 0.00000 -0.00003 -0.00003 2.03519 A10 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A11 1.93127 -0.00001 0.00000 -0.00005 -0.00005 1.93122 A12 1.86464 0.00001 0.00000 0.00005 0.00005 1.86469 A13 1.93864 0.00001 0.00000 0.00000 0.00000 1.93864 A14 1.89851 -0.00001 0.00000 -0.00004 -0.00004 1.89847 A15 1.86320 0.00000 0.00000 0.00003 0.00003 1.86323 A16 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A17 1.93876 0.00000 0.00000 -0.00011 -0.00011 1.93864 A18 1.89854 0.00000 0.00000 -0.00007 -0.00007 1.89847 A19 1.93096 0.00000 0.00000 0.00026 0.00026 1.93122 A20 1.86475 0.00000 0.00000 -0.00005 -0.00005 1.86469 A21 1.86327 0.00000 0.00000 -0.00004 -0.00004 1.86323 A22 2.09680 0.00000 0.00000 0.00000 0.00000 2.09679 A23 2.07990 0.00000 0.00000 0.00005 0.00005 2.07995 A24 2.03520 0.00000 0.00000 -0.00001 -0.00001 2.03519 A25 1.75227 -0.00003 0.00000 0.00014 0.00014 1.75241 A26 1.75279 -0.00004 0.00000 -0.00038 -0.00038 1.75241 A27 1.93228 0.00000 0.00000 -0.00004 -0.00004 1.93225 A28 1.88805 -0.00001 0.00000 -0.00008 -0.00008 1.88798 A29 2.21562 -0.00001 0.00000 -0.00008 -0.00009 2.21554 A30 2.10305 0.00001 0.00000 0.00001 0.00001 2.10306 A31 1.88790 0.00000 0.00000 0.00007 0.00007 1.88798 A32 2.21520 0.00000 0.00000 0.00034 0.00034 2.21554 A33 2.10306 0.00000 0.00000 0.00001 0.00001 2.10306 A34 1.85210 0.00001 0.00000 0.00003 0.00003 1.85212 A35 2.13848 0.00000 0.00000 0.00002 0.00002 2.13850 A36 2.29256 0.00000 0.00000 -0.00005 -0.00005 2.29252 A37 1.85214 0.00000 0.00000 -0.00002 -0.00002 1.85212 A38 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A39 2.29249 0.00000 0.00000 0.00002 0.00002 2.29252 A40 1.81485 0.00002 0.00000 0.00060 0.00060 1.81545 A41 1.81535 0.00000 0.00000 0.00009 0.00009 1.81545 D1 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D2 2.89112 0.00000 0.00000 0.00000 0.00000 2.89112 D3 -2.89113 0.00000 0.00000 0.00001 0.00001 -2.89112 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 0.06095 0.00000 0.00000 0.00007 0.00007 0.06102 D6 2.79289 -0.00001 0.00000 -0.00005 -0.00005 2.79284 D7 2.95078 0.00000 0.00000 0.00000 0.00000 2.95078 D8 -0.60046 -0.00001 0.00000 -0.00012 -0.00012 -0.60058 D9 0.60065 0.00001 0.00000 -0.00007 -0.00007 0.60058 D10 -2.95081 0.00000 0.00000 0.00003 0.00003 -2.95078 D11 -2.79283 0.00001 0.00000 -0.00001 -0.00001 -2.79284 D12 -0.06110 0.00000 0.00000 0.00009 0.00009 -0.06102 D13 0.56493 0.00001 0.00000 0.00015 0.00015 0.56509 D14 2.74443 0.00001 0.00000 0.00012 0.00012 2.74455 D15 -1.51691 0.00001 0.00000 0.00016 0.00016 -1.51675 D16 -2.97618 0.00000 0.00000 0.00005 0.00005 -2.97613 D17 -0.79668 0.00000 0.00000 0.00001 0.00001 -0.79667 D18 1.22517 0.00000 0.00000 0.00005 0.00005 1.22522 D19 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D20 2.17524 -0.00001 0.00000 0.00014 0.00014 2.17538 D21 -2.06201 -0.00001 0.00000 -0.00001 -0.00001 -2.06203 D22 -2.17532 0.00000 0.00000 -0.00006 -0.00006 -2.17538 D23 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D24 2.04573 0.00000 0.00000 0.00005 0.00005 2.04578 D25 2.06210 0.00000 0.00000 -0.00008 -0.00008 2.06203 D26 -2.04596 0.00000 0.00000 0.00018 0.00018 -2.04578 D27 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D28 -0.61943 0.00002 0.00000 -0.00004 -0.00004 -0.61946 D29 1.57382 0.00002 0.00000 -0.00007 -0.00007 1.57375 D30 -2.64217 0.00002 0.00000 -0.00009 -0.00009 -2.64227 D31 -0.56518 -0.00001 0.00000 0.00009 0.00009 -0.56509 D32 2.97615 0.00000 0.00000 -0.00002 -0.00002 2.97613 D33 -2.74458 0.00000 0.00000 0.00004 0.00004 -2.74455 D34 0.79674 0.00000 0.00000 -0.00007 -0.00007 0.79667 D35 1.51677 -0.00001 0.00000 -0.00002 -0.00002 1.51675 D36 -1.22509 0.00000 0.00000 -0.00013 -0.00013 -1.22522 D37 -1.57342 -0.00001 0.00000 -0.00033 -0.00033 -1.57375 D38 0.61968 -0.00001 0.00000 -0.00021 -0.00021 0.61946 D39 2.64243 0.00000 0.00000 -0.00016 -0.00016 2.64227 D40 -0.33009 0.00001 0.00000 0.00031 0.00031 -0.32978 D41 0.32879 0.00001 0.00000 0.00098 0.00098 0.32978 D42 -0.14631 -0.00001 0.00000 -0.00025 -0.00025 -0.14655 D43 3.00472 -0.00001 0.00000 -0.00016 -0.00016 3.00456 D44 0.14641 0.00001 0.00000 0.00015 0.00015 0.14655 D45 -3.00486 0.00000 0.00000 0.00030 0.00030 -3.00456 D46 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D47 2.72569 0.00001 0.00000 0.00091 0.00091 2.72660 D48 -2.72683 0.00002 0.00000 0.00023 0.00023 -2.72660 D49 -0.00129 0.00002 0.00000 0.00129 0.00129 0.00000 D50 0.08724 0.00000 0.00000 0.00025 0.00025 0.08749 D51 -3.06495 0.00000 0.00000 0.00015 0.00015 -3.06480 D52 2.84591 -0.00001 0.00000 -0.00013 -0.00013 2.84578 D53 -0.30628 -0.00001 0.00000 -0.00023 -0.00023 -0.30651 D54 -1.29165 0.00000 0.00000 -0.00058 -0.00058 -1.29222 D55 2.31019 0.00001 0.00000 -0.00012 -0.00012 2.31007 D56 -0.08750 -0.00001 0.00000 0.00001 0.00001 -0.08749 D57 3.06496 0.00000 0.00000 -0.00016 -0.00016 3.06480 D58 -2.84472 -0.00001 0.00000 -0.00106 -0.00106 -2.84578 D59 0.30775 -0.00001 0.00000 -0.00124 -0.00124 0.30651 D60 1.29371 -0.00002 0.00000 -0.00148 -0.00148 1.29222 D61 -2.30980 -0.00002 0.00000 -0.00027 -0.00027 -2.31007 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001321 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-9.235704D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0722 -DE/DX = 0.0 ! ! R5 R(3,9) 1.3708 -DE/DX = 0.0 ! ! R6 R(5,6) 1.074 -DE/DX = 0.0 ! ! R7 R(5,7) 1.5177 -DE/DX = 0.0 ! ! R8 R(7,8) 1.5602 -DE/DX = 0.0 ! ! R9 R(7,11) 1.0817 -DE/DX = 0.0 ! ! R10 R(7,12) 1.085 -DE/DX = 0.0 ! ! R11 R(8,9) 1.5177 -DE/DX = 0.0 ! ! R12 R(8,13) 1.0817 -DE/DX = 0.0 ! ! R13 R(8,14) 1.085 -DE/DX = 0.0 ! ! R14 R(9,10) 1.074 -DE/DX = 0.0 ! ! R15 R(11,23) 2.3078 -DE/DX = 0.0 ! ! R16 R(13,22) 2.3073 -DE/DX = 0.0 ! ! R17 R(15,18) 1.3941 -DE/DX = 0.0 ! ! R18 R(15,20) 1.3941 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3702 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4807 -DE/DX = 0.0 ! ! R21 R(16,23) 1.065 -DE/DX = 0.0 ! ! R22 R(17,20) 1.4808 -DE/DX = 0.0 ! ! R23 R(17,22) 1.0651 -DE/DX = 0.0 ! ! R24 R(18,19) 1.1917 -DE/DX = 0.0 ! ! R25 R(20,21) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.501 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0281 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.8851 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.5017 -DE/DX = 0.0 ! ! A5 A(1,3,9) 118.8812 -DE/DX = 0.0 ! ! A6 A(4,3,9) 120.0297 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.1719 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.1384 -DE/DX = 0.0 ! ! A9 A(6,5,7) 116.6094 -DE/DX = 0.0 ! ! A10 A(5,7,8) 112.4713 -DE/DX = 0.0 ! ! A11 A(5,7,11) 110.6537 -DE/DX = 0.0 ! ! A12 A(5,7,12) 106.8359 -DE/DX = 0.0 ! ! A13 A(8,7,11) 111.076 -DE/DX = 0.0 ! ! A14 A(8,7,12) 108.7765 -DE/DX = 0.0 ! ! A15 A(11,7,12) 106.7536 -DE/DX = 0.0 ! ! A16 A(7,8,9) 112.4711 -DE/DX = 0.0 ! ! A17 A(7,8,13) 111.0827 -DE/DX = 0.0 ! ! A18 A(7,8,14) 108.7784 -DE/DX = 0.0 ! ! A19 A(9,8,13) 110.6359 -DE/DX = 0.0 ! ! A20 A(9,8,14) 106.8422 -DE/DX = 0.0 ! ! A21 A(13,8,14) 106.7575 -DE/DX = 0.0 ! ! A22 A(3,9,8) 120.1376 -DE/DX = 0.0 ! ! A23 A(3,9,10) 119.1692 -DE/DX = 0.0 ! ! A24 A(8,9,10) 116.6085 -DE/DX = 0.0 ! ! A25 A(7,11,23) 100.3978 -DE/DX = 0.0 ! ! A26 A(8,13,22) 100.4272 -DE/DX = 0.0 ! ! A27 A(18,15,20) 110.7116 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.1775 -DE/DX = 0.0 ! ! A29 A(17,16,23) 126.9459 -DE/DX = 0.0 ! ! A30 A(18,16,23) 120.496 -DE/DX = 0.0 ! ! A31 A(16,17,20) 108.1688 -DE/DX = 0.0 ! ! A32 A(16,17,22) 126.9216 -DE/DX = 0.0 ! ! A33 A(20,17,22) 120.4962 -DE/DX = 0.0 ! ! A34 A(15,18,16) 106.1173 -DE/DX = 0.0 ! ! A35 A(15,18,19) 122.5258 -DE/DX = 0.0 ! ! A36 A(16,18,19) 131.3542 -DE/DX = 0.0 ! ! A37 A(15,20,17) 106.12 -DE/DX = 0.0 ! ! A38 A(15,20,21) 122.527 -DE/DX = 0.0 ! ! A39 A(17,20,21) 131.3501 -DE/DX = 0.0 ! ! A40 A(13,22,17) 103.9831 -DE/DX = 0.0 ! ! A41 A(11,23,16) 104.0122 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0032 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 165.6488 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -165.6495 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) -0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 3.4922 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 160.0207 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 169.0675 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -34.404 -DE/DX = 0.0 ! ! D9 D(1,3,9,8) 34.4147 -DE/DX = 0.0 ! ! D10 D(1,3,9,10) -169.0692 -DE/DX = 0.0 ! ! D11 D(4,3,9,8) -160.0172 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) -3.501 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 32.3683 -DE/DX = 0.0 ! ! D14 D(1,5,7,11) 157.244 -DE/DX = 0.0 ! ! D15 D(1,5,7,12) -86.9124 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) -170.5224 -DE/DX = 0.0 ! ! D17 D(6,5,7,11) -45.6467 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) 70.1969 -DE/DX = 0.0 ! ! D19 D(5,7,8,9) 0.0071 -DE/DX = 0.0 ! ! D20 D(5,7,8,13) 124.6323 -DE/DX = 0.0 ! ! D21 D(5,7,8,14) -118.1445 -DE/DX = 0.0 ! ! D22 D(11,7,8,9) -124.6367 -DE/DX = 0.0 ! ! D23 D(11,7,8,13) -0.0115 -DE/DX = 0.0 ! ! D24 D(11,7,8,14) 117.2117 -DE/DX = 0.0 ! ! D25 D(12,7,8,9) 118.1498 -DE/DX = 0.0 ! ! D26 D(12,7,8,13) -117.2249 -DE/DX = 0.0 ! ! D27 D(12,7,8,14) -0.0017 -DE/DX = 0.0 ! ! D28 D(5,7,11,23) -35.4906 -DE/DX = 0.0 ! ! D29 D(8,7,11,23) 90.1732 -DE/DX = 0.0 ! ! D30 D(12,7,11,23) -151.3854 -DE/DX = 0.0 ! ! D31 D(7,8,9,3) -32.3824 -DE/DX = 0.0 ! ! D32 D(7,8,9,10) 170.5207 -DE/DX = 0.0 ! ! D33 D(13,8,9,3) -157.2531 -DE/DX = 0.0 ! ! D34 D(13,8,9,10) 45.65 -DE/DX = 0.0 ! ! D35 D(14,8,9,3) 86.9045 -DE/DX = 0.0 ! ! D36 D(14,8,9,10) -70.1924 -DE/DX = 0.0 ! ! D37 D(7,8,13,22) -90.1503 -DE/DX = 0.0 ! ! D38 D(9,8,13,22) 35.5049 -DE/DX = 0.0 ! ! D39 D(14,8,13,22) 151.4001 -DE/DX = 0.0 ! ! D40 D(7,11,23,16) -18.9129 -DE/DX = 0.0 ! ! D41 D(8,13,22,17) 18.8385 -DE/DX = 0.0 ! ! D42 D(20,15,18,16) -8.3829 -DE/DX = 0.0 ! ! D43 D(20,15,18,19) 172.1576 -DE/DX = 0.0 ! ! D44 D(18,15,20,17) 8.3885 -DE/DX = 0.0 ! ! D45 D(18,15,20,21) -172.166 -DE/DX = 0.0 ! ! D46 D(18,16,17,20) 0.0091 -DE/DX = 0.0 ! ! D47 D(18,16,17,22) 156.1707 -DE/DX = 0.0 ! ! D48 D(23,16,17,20) -156.2357 -DE/DX = 0.0 ! ! D49 D(23,16,17,22) -0.0741 -DE/DX = 0.0 ! ! D50 D(17,16,18,15) 4.9983 -DE/DX = 0.0 ! ! D51 D(17,16,18,19) -175.6089 -DE/DX = 0.0 ! ! D52 D(23,16,18,15) 163.0587 -DE/DX = 0.0 ! ! D53 D(23,16,18,19) -17.5485 -DE/DX = 0.0 ! ! D54 D(17,16,23,11) -74.0059 -DE/DX = 0.0 ! ! D55 D(18,16,23,11) 132.3644 -DE/DX = 0.0 ! ! D56 D(16,17,20,15) -5.0134 -DE/DX = 0.0 ! ! D57 D(16,17,20,21) 175.6094 -DE/DX = 0.0 ! ! D58 D(22,17,20,15) -162.9902 -DE/DX = 0.0 ! ! D59 D(22,17,20,21) 17.6326 -DE/DX = 0.0 ! ! D60 D(16,17,22,13) 74.124 -DE/DX = 0.0 ! ! D61 D(20,17,22,13) -132.3416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C10H10O3|YHL211|14-Mar-2 014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |Title Card Required||0,1|C,1.7984466067,-0.6637205227,-0.7282098|H,2. 0746826763,-1.1513547566,-1.6422638103|C,1.7733764119,0.7311147935,-0. 6734587874|H,2.0305981059,1.2984801388,-1.5461070064|C,1.1929861252,-1 .376708884,0.2738244846|H,1.0525197084,-2.4345616579,0.1524041137|C,1. 2061566281,-0.8517028823,1.6978163574|C,1.1781793635,0.7070170425,1.75 89895209|C,1.1440307288,1.3411374178,0.3805268841|H,0.9655411016,2.399 5360302,0.3421914683|H,0.3926570541,-1.2780680033,2.2691840497|H,2.126 0857759,-1.2026368027,2.1536284399|H,0.3506546065,1.058004952,2.360668 6793|H,2.0855444802,1.0539245863,2.2422043146|O,-0.7940725421,0.049822 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BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 18:50:01 2014.