Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6564. 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 03-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.07036 -1.33354 -4.72523 H -0.7345 -2.04981 -4.77105 C 0.0897 -0.00527 -4.65805 H -0.69395 0.73504 -4.63021 O 1.39587 0.45712 -4.55557 O 1.36239 -1.84165 -4.67171 C 2.19416 -0.69282 -4.83752 H 2.55146 -0.64532 -5.88099 H 3.03418 -0.74033 -4.13918 C 0.99372 0.11194 -2.63735 C -0.1504 0.80866 -2.63734 C -0.1504 -2.05202 -2.63699 C 0.99372 -1.3553 -2.63699 H 1.9512 0.62771 -2.63757 H -0.13123 1.89718 -2.63752 H -0.13123 -3.14054 -2.63682 H 1.9512 -1.87107 -2.63678 C -1.51436 -1.40193 -2.63742 H -2.07462 -1.77448 -1.76797 H -2.07375 -1.77392 -3.50769 C -1.51436 0.15857 -2.63688 H -2.07373 0.53056 -1.7666 H -2.07464 0.53112 -3.50632 Add virtual bond connecting atoms H20 and H2 Dist= 3.52D+00. Add virtual bond connecting atoms H23 and H4 Dist= 3.39D+00. The following ModRedundant input section has been read: B 3 11 F B 1 12 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0784 estimate D2E/DX2 ! ! R2 R(1,3) 1.3301 estimate D2E/DX2 ! ! R3 R(1,6) 1.3894 estimate D2E/DX2 ! ! R4 R(1,12) 2.2194 Frozen ! ! R5 R(2,20) 1.8617 estimate D2E/DX2 ! ! R6 R(3,4) 1.0784 estimate D2E/DX2 ! ! R7 R(3,5) 1.3894 estimate D2E/DX2 ! ! R8 R(3,11) 2.1917 Frozen ! ! R9 R(4,23) 1.7919 estimate D2E/DX2 ! ! R10 R(5,7) 1.428 estimate D2E/DX2 ! ! R11 R(6,7) 1.428 estimate D2E/DX2 ! ! R12 R(7,8) 1.104 estimate D2E/DX2 ! ! R13 R(7,9) 1.0934 estimate D2E/DX2 ! ! R14 R(10,11) 1.3396 estimate D2E/DX2 ! ! R15 R(10,13) 1.4672 estimate D2E/DX2 ! ! R16 R(10,14) 1.0876 estimate D2E/DX2 ! ! R17 R(11,15) 1.0887 estimate D2E/DX2 ! ! R18 R(11,21) 1.511 estimate D2E/DX2 ! ! R19 R(12,13) 1.3396 estimate D2E/DX2 ! ! R20 R(12,16) 1.0887 estimate D2E/DX2 ! ! R21 R(12,18) 1.511 estimate D2E/DX2 ! ! R22 R(13,17) 1.0876 estimate D2E/DX2 ! ! R23 R(18,19) 1.0994 estimate D2E/DX2 ! ! R24 R(18,20) 1.0994 estimate D2E/DX2 ! ! R25 R(18,21) 1.5605 estimate D2E/DX2 ! ! R26 R(21,22) 1.0994 estimate D2E/DX2 ! ! R27 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,3) 132.5534 estimate D2E/DX2 ! ! A2 A(2,1,6) 116.9229 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.4711 estimate D2E/DX2 ! ! A4 A(1,2,20) 114.1826 estimate D2E/DX2 ! ! A5 A(1,3,4) 132.5535 estimate D2E/DX2 ! ! A6 A(1,3,5) 110.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 116.9228 estimate D2E/DX2 ! ! A8 A(3,4,23) 119.8666 estimate D2E/DX2 ! ! A9 A(3,5,7) 104.0628 estimate D2E/DX2 ! ! A10 A(1,6,7) 104.0625 estimate D2E/DX2 ! ! A11 A(5,7,6) 107.4162 estimate D2E/DX2 ! ! A12 A(5,7,8) 109.4454 estimate D2E/DX2 ! ! A13 A(5,7,9) 109.7769 estimate D2E/DX2 ! ! A14 A(6,7,8) 109.4444 estimate D2E/DX2 ! ! A15 A(6,7,9) 109.7774 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.9104 estimate D2E/DX2 ! ! A17 A(11,10,13) 121.3397 estimate D2E/DX2 ! ! A18 A(11,10,14) 120.3499 estimate D2E/DX2 ! ! A19 A(13,10,14) 118.3104 estimate D2E/DX2 ! ! A20 A(10,11,15) 120.3309 estimate D2E/DX2 ! ! A21 A(10,11,21) 123.1769 estimate D2E/DX2 ! ! A22 A(15,11,21) 116.4922 estimate D2E/DX2 ! ! A23 A(13,12,16) 120.3308 estimate D2E/DX2 ! ! A24 A(13,12,18) 123.1769 estimate D2E/DX2 ! ! A25 A(16,12,18) 116.4923 estimate D2E/DX2 ! ! A26 A(10,13,12) 121.3397 estimate D2E/DX2 ! ! A27 A(10,13,17) 118.3104 estimate D2E/DX2 ! ! A28 A(12,13,17) 120.3499 estimate D2E/DX2 ! ! A29 A(12,18,19) 108.3011 estimate D2E/DX2 ! ! A30 A(12,18,20) 108.2982 estimate D2E/DX2 ! ! A31 A(12,18,21) 115.4834 estimate D2E/DX2 ! ! A32 A(19,18,20) 104.6 estimate D2E/DX2 ! ! A33 A(19,18,21) 109.7915 estimate D2E/DX2 ! ! A34 A(20,18,21) 109.7938 estimate D2E/DX2 ! ! A35 A(2,20,18) 102.785 estimate D2E/DX2 ! ! A36 A(11,21,18) 115.4833 estimate D2E/DX2 ! ! A37 A(11,21,22) 108.2982 estimate D2E/DX2 ! ! A38 A(11,21,23) 108.3012 estimate D2E/DX2 ! ! A39 A(18,21,22) 109.7937 estimate D2E/DX2 ! ! A40 A(18,21,23) 109.7916 estimate D2E/DX2 ! ! A41 A(22,21,23) 104.6 estimate D2E/DX2 ! ! A42 A(4,23,21) 98.158 estimate D2E/DX2 ! ! D1 D(3,1,2,20) -48.094 estimate D2E/DX2 ! ! D2 D(6,1,2,20) 128.9709 estimate D2E/DX2 ! ! D3 D(2,1,3,4) 0.0001 estimate D2E/DX2 ! ! D4 D(2,1,3,5) 177.2118 estimate D2E/DX2 ! ! D5 D(6,1,3,4) -177.2066 estimate D2E/DX2 ! ! D6 D(6,1,3,5) 0.005 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 170.951 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -11.3564 estimate D2E/DX2 ! ! D9 D(1,2,20,18) -34.9952 estimate D2E/DX2 ! ! D10 D(1,3,4,23) 47.6978 estimate D2E/DX2 ! ! D11 D(5,3,4,23) -129.3723 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 11.3487 estimate D2E/DX2 ! ! D13 D(4,3,5,7) -170.9547 estimate D2E/DX2 ! ! D14 D(3,4,23,21) 40.4506 estimate D2E/DX2 ! ! D15 D(3,5,7,6) -18.1521 estimate D2E/DX2 ! ! D16 D(3,5,7,8) 100.5815 estimate D2E/DX2 ! ! D17 D(3,5,7,9) -137.4694 estimate D2E/DX2 ! ! D18 D(1,6,7,5) 18.1549 estimate D2E/DX2 ! ! D19 D(1,6,7,8) -100.5793 estimate D2E/DX2 ! ! D20 D(1,6,7,9) 137.4719 estimate D2E/DX2 ! ! D21 D(13,10,11,15) 179.9948 estimate D2E/DX2 ! ! D22 D(13,10,11,21) 0.0039 estimate D2E/DX2 ! ! D23 D(14,10,11,15) -0.0021 estimate D2E/DX2 ! ! D24 D(14,10,11,21) -179.9931 estimate D2E/DX2 ! ! D25 D(11,10,13,12) 0.0173 estimate D2E/DX2 ! ! D26 D(11,10,13,17) -179.9859 estimate D2E/DX2 ! ! D27 D(14,10,13,12) -179.9856 estimate D2E/DX2 ! ! D28 D(14,10,13,17) 0.0111 estimate D2E/DX2 ! ! D29 D(10,11,21,18) -0.0411 estimate D2E/DX2 ! ! D30 D(10,11,21,22) 123.5127 estimate D2E/DX2 ! ! D31 D(10,11,21,23) -123.5945 estimate D2E/DX2 ! ! D32 D(15,11,21,18) 179.9676 estimate D2E/DX2 ! ! D33 D(15,11,21,22) -56.4786 estimate D2E/DX2 ! ! D34 D(15,11,21,23) 56.4143 estimate D2E/DX2 ! ! D35 D(16,12,13,10) 179.9943 estimate D2E/DX2 ! ! D36 D(16,12,13,17) -0.0024 estimate D2E/DX2 ! ! D37 D(18,12,13,10) 0.0034 estimate D2E/DX2 ! ! D38 D(18,12,13,17) -179.9933 estimate D2E/DX2 ! ! D39 D(13,12,18,19) -123.5937 estimate D2E/DX2 ! ! D40 D(13,12,18,20) 123.5135 estimate D2E/DX2 ! ! D41 D(13,12,18,21) -0.0406 estimate D2E/DX2 ! ! D42 D(16,12,18,19) 56.415 estimate D2E/DX2 ! ! D43 D(16,12,18,20) -56.4778 estimate D2E/DX2 ! ! D44 D(16,12,18,21) 179.9682 estimate D2E/DX2 ! ! D45 D(12,18,20,2) -32.3211 estimate D2E/DX2 ! ! D46 D(19,18,20,2) -147.6559 estimate D2E/DX2 ! ! D47 D(21,18,20,2) 94.5941 estimate D2E/DX2 ! ! D48 D(12,18,21,11) 0.0563 estimate D2E/DX2 ! ! D49 D(12,18,21,22) -122.7073 estimate D2E/DX2 ! ! D50 D(12,18,21,23) 122.8221 estimate D2E/DX2 ! ! D51 D(19,18,21,11) 122.8219 estimate D2E/DX2 ! ! D52 D(19,18,21,22) 0.0584 estimate D2E/DX2 ! ! D53 D(19,18,21,23) -114.4123 estimate D2E/DX2 ! ! D54 D(20,18,21,11) -122.7075 estimate D2E/DX2 ! ! D55 D(20,18,21,22) 114.529 estimate D2E/DX2 ! ! D56 D(20,18,21,23) 0.0583 estimate D2E/DX2 ! ! D57 D(11,21,23,4) 32.8811 estimate D2E/DX2 ! ! D58 D(18,21,23,4) -94.0346 estimate D2E/DX2 ! ! D59 D(22,21,23,4) 148.2139 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070362 -1.333545 -4.725226 2 1 0 -0.734501 -2.049814 -4.771047 3 6 0 0.089702 -0.005268 -4.658054 4 1 0 -0.693950 0.735042 -4.630212 5 8 0 1.395874 0.457121 -4.555568 6 8 0 1.362391 -1.841649 -4.671706 7 6 0 2.194164 -0.692822 -4.837525 8 1 0 2.551456 -0.645320 -5.880986 9 1 0 3.034179 -0.740333 -4.139182 10 6 0 0.993721 0.111939 -2.637348 11 6 0 -0.150396 0.808659 -2.637337 12 6 0 -0.150396 -2.052021 -2.636993 13 6 0 0.993721 -1.355300 -2.636994 14 1 0 1.951195 0.627710 -2.637573 15 1 0 -0.131228 1.897178 -2.637518 16 1 0 -0.131227 -3.140540 -2.636821 17 1 0 1.951196 -1.871071 -2.636784 18 6 0 -1.514359 -1.401929 -2.637423 19 1 0 -2.074621 -1.774480 -1.767969 20 1 0 -2.073751 -1.773920 -3.507687 21 6 0 -1.514360 0.158567 -2.636880 22 1 0 -2.073732 0.530555 -1.766603 23 1 0 -2.074642 0.531120 -3.506321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078399 0.000000 3 C 1.330115 2.207316 0.000000 4 H 2.207317 2.788709 1.078399 0.000000 5 O 2.234334 3.296915 1.389385 2.109544 0.000000 6 O 1.389379 2.109539 2.234328 3.296907 2.301946 7 C 2.221187 3.228455 2.221194 3.228464 1.427983 8 H 2.822280 3.741935 2.822315 3.741991 2.075447 9 H 3.078889 4.039423 3.078878 4.039404 2.071549 10 C 2.702083 3.494653 2.216808 2.684771 1.990086 11 C 2.999509 3.614521 2.191670 2.066983 2.488802 12 C 2.219382 2.212548 2.886439 3.469306 3.516770 13 C 2.283370 2.832540 2.593167 3.345247 2.669742 14 H 3.426711 4.351299 2.819248 3.313445 2.004042 15 H 3.851848 4.527099 2.784003 2.374457 2.843364 16 H 2.768990 2.471546 3.736859 4.394359 4.353939 17 H 2.861479 3.435112 3.321432 4.214543 3.067668 18 C 2.622010 2.362262 2.933704 3.034949 3.950291 19 H 3.679775 3.300031 4.020820 4.049244 4.979466 20 H 2.504706 1.861662 3.021920 3.075516 4.256042 21 C 3.016443 3.168564 2.585537 2.231315 3.498565 22 H 4.101885 4.180733 3.650759 3.185258 4.452177 23 H 3.092531 3.171235 2.509698 1.791933 3.626413 6 7 8 9 10 6 O 0.000000 7 C 1.427987 0.000000 8 H 2.075437 1.103960 0.000000 9 H 2.071559 1.093418 1.809953 0.000000 10 C 2.844475 2.632391 3.677114 2.673077 0.000000 11 C 3.667604 3.548554 4.464899 3.846613 1.339561 12 C 2.544177 3.490948 4.449978 3.757474 2.447800 13 C 2.124266 2.592735 3.667982 2.607339 1.467239 14 H 3.253018 2.577329 3.535625 2.302004 1.087555 15 H 4.510837 4.117715 4.917436 4.385346 2.110116 16 H 2.838797 4.030119 4.893620 4.247102 3.441530 17 H 2.118600 2.508099 3.519605 2.169935 2.202064 18 C 3.550683 4.369945 5.255855 4.835513 2.929550 19 H 4.499917 5.367930 6.292257 5.726425 3.705283 20 H 3.628581 4.599167 5.319664 5.249574 3.704502 21 C 4.051799 4.395549 5.263204 4.873821 2.508514 22 H 5.086641 5.398347 6.301047 5.773650 3.216007 23 H 4.336053 4.636037 5.331400 5.302561 3.216470 11 12 13 14 15 11 C 0.000000 12 C 2.860680 0.000000 13 C 2.447799 1.339561 0.000000 14 H 2.109367 3.405531 2.202064 0.000000 15 H 1.088688 3.949246 3.441529 2.438859 0.000000 16 H 3.949246 1.088688 2.110116 4.305368 5.037718 17 H 3.405531 2.109368 1.087556 2.498781 4.305368 18 C 2.597517 1.510965 2.508513 4.016155 3.577312 19 H 3.336323 2.129524 3.216464 4.768010 4.244286 20 H 3.335644 2.129494 3.216012 4.767087 4.243530 21 C 1.510966 2.597517 2.929550 3.497166 2.221671 22 H 2.129493 3.335641 3.704497 4.119231 2.529718 23 H 2.129527 3.336326 3.705288 4.119638 2.529386 16 17 18 19 20 16 H 0.000000 17 H 2.438860 0.000000 18 C 2.221671 3.497165 0.000000 19 H 2.529388 4.119632 1.099381 0.000000 20 H 2.529715 4.119236 1.099389 1.739718 0.000000 21 C 3.577312 4.016156 1.560496 2.192161 2.192197 22 H 4.243530 4.767082 2.192195 2.305036 2.888248 23 H 4.244288 4.768017 2.192163 2.887500 2.305041 21 22 23 21 C 0.000000 22 H 1.099388 0.000000 23 H 1.099381 1.739718 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.473038 0.724387 -1.035466 2 1 0 0.121851 1.496195 -1.497379 3 6 0 -0.390318 -0.603104 -1.046964 4 1 0 0.295281 -1.287012 -1.521483 5 8 0 -1.370635 -1.158112 -0.233739 6 8 0 -1.513718 1.139296 -0.213755 7 6 0 -2.234298 -0.061269 0.066523 8 1 0 -3.129534 -0.111411 -0.577500 9 1 0 -2.512117 -0.087774 1.123725 10 6 0 0.056790 -0.826646 1.112749 11 6 0 1.016943 -1.441188 0.409282 12 6 0 0.889358 1.411774 0.576066 13 6 0 -0.008545 0.636631 1.198437 14 1 0 -0.697772 -1.408223 1.637326 15 1 0 1.049897 -2.528115 0.356884 16 1 0 0.825269 2.496011 0.650669 17 1 0 -0.808933 1.083806 1.783408 18 6 0 2.025687 0.859175 -0.252430 19 1 0 2.969952 1.251455 0.151448 20 1 0 1.956853 1.288030 -1.262381 21 6 0 2.095710 -0.697127 -0.342817 22 1 0 3.072990 -1.047459 0.018910 23 1 0 2.061336 -1.010764 -1.395950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1177824 1.3131622 1.1089883 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 692.8338424855 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.41D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.346134209 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0069 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17616 -19.17190 -10.29514 -10.22539 -10.22341 Alpha occ. eigenvalues -- -10.18443 -10.18319 -10.17647 -10.17186 -10.16911 Alpha occ. eigenvalues -- -10.16171 -1.12224 -1.02524 -0.84114 -0.76635 Alpha occ. eigenvalues -- -0.74430 -0.74039 -0.65526 -0.62143 -0.61313 Alpha occ. eigenvalues -- -0.59165 -0.55068 -0.51335 -0.49197 -0.47421 Alpha occ. eigenvalues -- -0.45995 -0.45552 -0.43797 -0.42027 -0.41207 Alpha occ. eigenvalues -- -0.39048 -0.37794 -0.37606 -0.36875 -0.35820 Alpha occ. eigenvalues -- -0.33937 -0.31895 -0.31492 -0.22761 -0.19809 Alpha occ. eigenvalues -- -0.17776 Alpha virt. eigenvalues -- -0.00261 0.05524 0.07861 0.10091 0.10835 Alpha virt. eigenvalues -- 0.11415 0.13145 0.13666 0.13976 0.15091 Alpha virt. eigenvalues -- 0.16326 0.16781 0.18065 0.19077 0.19680 Alpha virt. eigenvalues -- 0.20078 0.23794 0.23905 0.26201 0.26250 Alpha virt. eigenvalues -- 0.28973 0.34023 0.35663 0.40698 0.45999 Alpha virt. eigenvalues -- 0.47260 0.49617 0.51957 0.53248 0.53853 Alpha virt. eigenvalues -- 0.54171 0.54779 0.56683 0.58858 0.59668 Alpha virt. eigenvalues -- 0.60906 0.63783 0.64411 0.67469 0.69098 Alpha virt. eigenvalues -- 0.71045 0.71563 0.72739 0.76334 0.77822 Alpha virt. eigenvalues -- 0.80113 0.81330 0.82800 0.83554 0.84027 Alpha virt. eigenvalues -- 0.84948 0.87194 0.87523 0.88613 0.89887 Alpha virt. eigenvalues -- 0.90693 0.92722 0.93239 0.94414 0.94672 Alpha virt. eigenvalues -- 0.95668 0.96765 0.97826 1.01274 1.04963 Alpha virt. eigenvalues -- 1.07243 1.10086 1.12531 1.14477 1.16238 Alpha virt. eigenvalues -- 1.19950 1.20689 1.25747 1.33176 1.34403 Alpha virt. eigenvalues -- 1.37041 1.37367 1.41863 1.42974 1.45919 Alpha virt. eigenvalues -- 1.47787 1.53062 1.53816 1.54888 1.62895 Alpha virt. eigenvalues -- 1.71801 1.74633 1.76367 1.79588 1.86789 Alpha virt. eigenvalues -- 1.87021 1.88901 1.89151 1.92049 1.93180 Alpha virt. eigenvalues -- 1.96096 1.96712 1.98840 2.00597 2.02615 Alpha virt. eigenvalues -- 2.04149 2.06362 2.08311 2.09650 2.12797 Alpha virt. eigenvalues -- 2.17712 2.18379 2.20161 2.22891 2.24761 Alpha virt. eigenvalues -- 2.27589 2.29892 2.31228 2.37859 2.39580 Alpha virt. eigenvalues -- 2.42220 2.45137 2.47627 2.48801 2.50654 Alpha virt. eigenvalues -- 2.55545 2.56540 2.62345 2.64248 2.65827 Alpha virt. eigenvalues -- 2.67029 2.69278 2.72681 2.73188 2.75109 Alpha virt. eigenvalues -- 2.86010 2.87093 2.90169 2.98136 3.01911 Alpha virt. eigenvalues -- 3.14155 3.23821 4.08364 4.21507 4.30318 Alpha virt. eigenvalues -- 4.37264 4.39657 4.40798 4.43423 4.46766 Alpha virt. eigenvalues -- 4.60752 4.70321 4.90695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050654 0.384150 0.587925 -0.043256 -0.033055 0.192322 2 H 0.384150 0.538141 -0.045250 0.000436 0.002395 -0.029463 3 C 0.587925 -0.045250 5.100577 0.383015 0.170746 -0.037242 4 H -0.043256 0.000436 0.383015 0.542512 -0.026243 0.002385 5 O -0.033055 0.002395 0.170746 -0.026243 8.476887 -0.040924 6 O 0.192322 -0.029463 -0.037242 0.002385 -0.040924 8.383573 7 C -0.056458 0.006104 -0.050514 0.005784 0.215995 0.230792 8 H 0.002432 0.000118 0.001705 0.000207 -0.041146 -0.042565 9 H 0.006561 -0.000249 0.007596 -0.000273 -0.042619 -0.041908 10 C -0.064280 0.000702 -0.058215 -0.010807 -0.088824 -0.011394 11 C -0.034596 0.001562 0.044583 -0.032972 -0.098569 0.001116 12 C 0.031496 -0.021289 -0.040091 0.002226 0.000451 -0.078074 13 C -0.043857 -0.006548 -0.063029 0.001211 -0.019521 -0.061283 14 H 0.003662 -0.000051 0.001342 -0.000539 -0.027331 -0.000443 15 H 0.001180 -0.000007 -0.003474 0.000196 0.000922 -0.000022 16 H -0.003890 -0.000503 0.001388 -0.000017 -0.000042 0.000648 17 H -0.000367 -0.000406 0.004162 -0.000108 -0.000705 -0.012990 18 C -0.018476 -0.004214 -0.007886 -0.003520 0.000239 0.000847 19 H 0.003051 -0.000222 0.000907 0.000030 -0.000005 -0.000131 20 H -0.011655 0.012646 -0.001288 -0.000885 -0.000013 0.001270 21 C -0.007771 -0.002243 -0.026135 -0.004824 0.001064 0.000140 22 H 0.000640 0.000013 0.003474 -0.000350 -0.000156 -0.000002 23 H -0.000473 -0.000679 -0.014015 0.015894 0.001549 -0.000023 7 8 9 10 11 12 1 C -0.056458 0.002432 0.006561 -0.064280 -0.034596 0.031496 2 H 0.006104 0.000118 -0.000249 0.000702 0.001562 -0.021289 3 C -0.050514 0.001705 0.007596 -0.058215 0.044583 -0.040091 4 H 0.005784 0.000207 -0.000273 -0.010807 -0.032972 0.002226 5 O 0.215995 -0.041146 -0.042619 -0.088824 -0.098569 0.000451 6 O 0.230792 -0.042565 -0.041908 -0.011394 0.001116 -0.078074 7 C 4.728265 0.369256 0.363877 0.008599 0.006280 0.004436 8 H 0.369256 0.619841 -0.061851 0.001664 -0.000380 -0.000285 9 H 0.363877 -0.061851 0.606094 -0.001599 0.001224 0.001512 10 C 0.008599 0.001664 -0.001599 4.948149 0.634015 -0.021267 11 C 0.006280 -0.000380 0.001224 0.634015 5.099718 -0.022518 12 C 0.004436 -0.000285 0.001512 -0.021267 -0.022518 5.048718 13 C 0.011266 0.001865 -0.002235 0.480981 -0.027622 0.636472 14 H -0.005122 -0.000638 0.007247 0.371366 -0.040972 0.006419 15 H 0.000043 0.000002 -0.000019 -0.037590 0.366232 -0.000224 16 H 0.000075 0.000001 -0.000014 0.005807 -0.000112 0.365545 17 H -0.005111 -0.000284 0.005443 -0.057110 0.006218 -0.043360 18 C 0.000075 0.000003 -0.000006 -0.031991 -0.024615 0.377654 19 H -0.000003 0.000000 0.000001 0.000931 0.001002 -0.033299 20 H -0.000091 0.000003 -0.000005 0.001686 0.002513 -0.052311 21 C -0.000051 0.000003 0.000001 -0.022620 0.381853 -0.023183 22 H 0.000002 0.000000 0.000001 -0.001651 -0.033606 0.001094 23 H -0.000112 0.000005 -0.000004 0.000327 -0.057661 0.002349 13 14 15 16 17 18 1 C -0.043857 0.003662 0.001180 -0.003890 -0.000367 -0.018476 2 H -0.006548 -0.000051 -0.000007 -0.000503 -0.000406 -0.004214 3 C -0.063029 0.001342 -0.003474 0.001388 0.004162 -0.007886 4 H 0.001211 -0.000539 0.000196 -0.000017 -0.000108 -0.003520 5 O -0.019521 -0.027331 0.000922 -0.000042 -0.000705 0.000239 6 O -0.061283 -0.000443 -0.000022 0.000648 -0.012990 0.000847 7 C 0.011266 -0.005122 0.000043 0.000075 -0.005111 0.000075 8 H 0.001865 -0.000638 0.000002 0.000001 -0.000284 0.000003 9 H -0.002235 0.007247 -0.000019 -0.000014 0.005443 -0.000006 10 C 0.480981 0.371366 -0.037590 0.005807 -0.057110 -0.031991 11 C -0.027622 -0.040972 0.366232 -0.000112 0.006218 -0.024615 12 C 0.636472 0.006419 -0.000224 0.365545 -0.043360 0.377654 13 C 4.949375 -0.055299 0.005999 -0.036133 0.368504 -0.023755 14 H -0.055299 0.617926 -0.008495 -0.000134 -0.005537 -0.000275 15 H 0.005999 -0.008495 0.606026 0.000008 -0.000139 0.004466 16 H -0.036133 -0.000134 0.000008 0.602991 -0.008492 -0.054738 17 H 0.368504 -0.005537 -0.000139 -0.008492 0.614837 0.006456 18 C -0.023755 -0.000275 0.004466 -0.054738 0.006456 5.076446 19 H -0.001278 0.000021 -0.000118 -0.000886 -0.000092 0.361543 20 H -0.000524 0.000012 -0.000139 -0.000336 -0.000233 0.362127 21 C -0.032541 0.006333 -0.054729 0.004323 -0.000280 0.337742 22 H 0.001108 -0.000060 -0.000952 -0.000117 0.000019 -0.029406 23 H 0.001649 -0.000285 -0.000397 -0.000144 0.000012 -0.033793 19 20 21 22 23 1 C 0.003051 -0.011655 -0.007771 0.000640 -0.000473 2 H -0.000222 0.012646 -0.002243 0.000013 -0.000679 3 C 0.000907 -0.001288 -0.026135 0.003474 -0.014015 4 H 0.000030 -0.000885 -0.004824 -0.000350 0.015894 5 O -0.000005 -0.000013 0.001064 -0.000156 0.001549 6 O -0.000131 0.001270 0.000140 -0.000002 -0.000023 7 C -0.000003 -0.000091 -0.000051 0.000002 -0.000112 8 H 0.000000 0.000003 0.000003 0.000000 0.000005 9 H 0.000001 -0.000005 0.000001 0.000001 -0.000004 10 C 0.000931 0.001686 -0.022620 -0.001651 0.000327 11 C 0.001002 0.002513 0.381853 -0.033606 -0.057661 12 C -0.033299 -0.052311 -0.023183 0.001094 0.002349 13 C -0.001278 -0.000524 -0.032541 0.001108 0.001649 14 H 0.000021 0.000012 0.006333 -0.000060 -0.000285 15 H -0.000118 -0.000139 -0.054729 -0.000952 -0.000397 16 H -0.000886 -0.000336 0.004323 -0.000117 -0.000144 17 H -0.000092 -0.000233 -0.000280 0.000019 0.000012 18 C 0.361543 0.362127 0.337742 -0.029406 -0.033793 19 H 0.605399 -0.045108 -0.029001 -0.009448 0.004257 20 H -0.045108 0.642285 -0.033061 0.004343 -0.012155 21 C -0.029001 -0.033061 5.079237 0.364011 0.359862 22 H -0.009448 0.004343 0.364011 0.606091 -0.046096 23 H 0.004257 -0.012155 0.359862 -0.046096 0.649551 Mulliken charges: 1 1 C 0.054061 2 H 0.164856 3 C 0.039718 4 H 0.169900 5 O -0.451093 6 O -0.456630 7 C 0.166612 8 H 0.150045 9 H 0.151225 10 C -0.046882 11 C -0.172693 12 C -0.142474 13 C -0.084805 14 H 0.130852 15 H 0.121229 16 H 0.124772 17 H 0.129563 18 C -0.294925 19 H 0.142448 20 H 0.130920 21 C -0.298129 22 H 0.141049 23 H 0.130381 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.218916 3 C 0.209618 5 O -0.451093 6 O -0.456630 7 C 0.467882 10 C 0.083970 11 C -0.051464 12 C -0.017702 13 C 0.044757 18 C -0.021557 21 C -0.026699 Electronic spatial extent (au): = 1262.2121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3201 Y= 0.0829 Z= -0.5983 Tot= 0.6836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5396 YY= -65.4940 ZZ= -66.8138 XY= 0.8157 XZ= -4.5872 YZ= -0.1065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4096 YY= -0.5449 ZZ= -1.8647 XY= 0.8157 XZ= -4.5872 YZ= -0.1065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.1392 YYY= 1.1291 ZZZ= -4.2858 XYY= 3.5557 XXY= -1.3911 XXZ= 2.7054 XZZ= -7.8690 YZZ= 0.5741 YYZ= -2.3516 XYZ= 0.6860 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -833.3443 YYYY= -464.2005 ZZZZ= -327.9453 XXXY= 4.4465 XXXZ= -1.0144 YYYX= 0.4876 YYYZ= -0.1719 ZZZX= -14.7455 ZZZY= -0.2748 XXYY= -237.8211 XXZZ= -199.3753 YYZZ= -129.4294 XXYZ= 1.1372 YYXZ= -6.2529 ZZXY= 0.3211 N-N= 6.928338424855D+02 E-N=-2.551144877454D+03 KE= 4.969134177072D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008053227 -0.015540998 -0.037603925 2 1 0.004831141 0.005020108 -0.015621539 3 6 -0.016938267 0.023239807 -0.052356136 4 1 0.006371275 -0.006374908 -0.023204536 5 8 0.023799093 -0.013841672 -0.070664273 6 8 0.020551559 0.010124628 -0.050685124 7 6 0.002651749 -0.001033186 -0.026480971 8 1 0.000637121 -0.000091303 0.002972409 9 1 0.000619880 0.000620123 0.000903908 10 6 0.015955489 -0.016639618 0.077917590 11 6 -0.020042660 -0.003165926 0.032142150 12 6 -0.015626748 0.004142407 0.023128299 13 6 0.014986962 0.013422066 0.073878967 14 1 -0.003112131 -0.002500369 0.016342957 15 1 0.000278313 0.000153876 -0.001089381 16 1 0.000309216 -0.000087702 -0.000742391 17 1 -0.003768273 0.002018521 0.011239297 18 6 -0.005481394 -0.001950263 0.015254965 19 1 -0.001298529 0.001896166 0.000695681 20 1 -0.004162199 0.000499246 0.003189343 21 6 -0.005537050 0.002755744 0.018083331 22 1 -0.001787094 -0.002127779 0.000468728 23 1 -0.005184227 -0.000538965 0.002230652 ------------------------------------------------------------------- Cartesian Forces: Max 0.077917590 RMS 0.021402927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.180024131 RMS 0.033337559 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00432 0.00969 0.01221 0.01306 0.01532 Eigenvalues --- 0.01568 0.01650 0.01975 0.01978 0.01984 Eigenvalues --- 0.02064 0.02378 0.02870 0.03329 0.03646 Eigenvalues --- 0.04691 0.04811 0.05883 0.07171 0.07504 Eigenvalues --- 0.07608 0.07778 0.08499 0.09031 0.10020 Eigenvalues --- 0.11714 0.11960 0.15325 0.15574 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16797 0.21166 Eigenvalues --- 0.22000 0.22116 0.23110 0.25348 0.30245 Eigenvalues --- 0.30869 0.31737 0.32849 0.33248 0.33385 Eigenvalues --- 0.33750 0.33751 0.34421 0.34470 0.34965 Eigenvalues --- 0.34965 0.35097 0.35097 0.35179 0.38014 Eigenvalues --- 0.39686 0.44719 0.46855 0.53787 0.54398 Eigenvalues --- 0.561151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.40968430D-01 EMin= 4.31503556D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.19656821 RMS(Int)= 0.01392298 Iteration 2 RMS(Cart)= 0.02838560 RMS(Int)= 0.00223150 Iteration 3 RMS(Cart)= 0.00072634 RMS(Int)= 0.00220888 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00220888 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00220888 Iteration 1 RMS(Cart)= 0.00077147 RMS(Int)= 0.00029058 Iteration 2 RMS(Cart)= 0.00024108 RMS(Int)= 0.00032053 Iteration 3 RMS(Cart)= 0.00007693 RMS(Int)= 0.00034102 Iteration 4 RMS(Cart)= 0.00002458 RMS(Int)= 0.00034844 Iteration 5 RMS(Cart)= 0.00000785 RMS(Int)= 0.00035089 Iteration 6 RMS(Cart)= 0.00000251 RMS(Int)= 0.00035168 Iteration 7 RMS(Cart)= 0.00000080 RMS(Int)= 0.00035193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03788 -0.01057 0.00000 -0.01015 -0.00679 2.03109 R2 2.51355 0.05333 0.00000 0.06179 0.06583 2.57938 R3 2.62555 0.01418 0.00000 0.01783 0.01886 2.64440 R4 4.19402 0.17772 0.00000 0.00000 0.00000 4.19402 R5 3.51803 -0.02923 0.00000 -0.10936 -0.10710 3.41094 R6 2.03788 -0.02180 0.00000 -0.03453 -0.03605 2.00183 R7 2.62556 0.01530 0.00000 0.01898 0.01971 2.64527 R8 4.14166 0.18002 0.00000 0.00000 0.00000 4.14166 R9 3.38626 -0.01011 0.00000 -0.06356 -0.06692 3.31934 R10 2.69850 0.00239 0.00000 -0.00062 -0.00262 2.69588 R11 2.69850 0.00091 0.00000 -0.00256 -0.00478 2.69373 R12 2.08618 -0.00261 0.00000 -0.00374 -0.00374 2.08244 R13 2.06626 0.00103 0.00000 0.00144 0.00144 2.06770 R14 2.53140 -0.00488 0.00000 -0.00575 -0.00509 2.52631 R15 2.77268 -0.05253 0.00000 -0.07547 -0.07535 2.69733 R16 2.05518 -0.00393 0.00000 -0.00546 -0.00546 2.04972 R17 2.05732 0.00016 0.00000 0.00022 0.00022 2.05754 R18 2.85531 -0.00253 0.00000 -0.00256 -0.00246 2.85286 R19 2.53140 -0.01122 0.00000 -0.01333 -0.01387 2.51753 R20 2.05732 0.00009 0.00000 0.00013 0.00013 2.05745 R21 2.85531 0.00010 0.00000 0.00017 -0.00007 2.85524 R22 2.05518 -0.00427 0.00000 -0.00594 -0.00594 2.04925 R23 2.07753 0.00057 0.00000 0.00081 0.00081 2.07834 R24 2.07754 -0.02964 0.00000 -0.05740 -0.05731 2.02023 R25 2.94891 -0.01926 0.00000 -0.03606 -0.03766 2.91125 R26 2.07754 0.00056 0.00000 0.00080 0.00080 2.07834 R27 2.07753 -0.00886 0.00000 -0.02385 -0.02587 2.05166 A1 2.31349 -0.01680 0.00000 -0.01893 -0.02348 2.29002 A2 2.04069 0.02366 0.00000 0.03207 0.02100 2.06169 A3 1.92808 -0.00439 0.00000 -0.00492 -0.00750 1.92059 A4 1.99286 0.04023 0.00000 0.08476 0.08655 2.07941 A5 2.31350 -0.01888 0.00000 -0.03311 -0.03740 2.27610 A6 1.92809 -0.01653 0.00000 -0.02314 -0.02415 1.90394 A7 2.04069 0.03761 0.00000 0.06371 0.05345 2.09414 A8 2.09207 0.01509 0.00000 0.02367 0.02659 2.11865 A9 1.81624 0.01197 0.00000 0.02086 0.02278 1.83902 A10 1.81623 0.00540 0.00000 0.00985 0.01240 1.82864 A11 1.87477 0.00597 0.00000 0.00514 0.00426 1.87902 A12 1.91018 -0.00254 0.00000 -0.00541 -0.00555 1.90463 A13 1.91597 -0.00072 0.00000 0.00233 0.00285 1.91882 A14 1.91016 -0.00312 0.00000 -0.00726 -0.00762 1.90254 A15 1.91598 0.00114 0.00000 0.00711 0.00788 1.92385 A16 1.93575 -0.00055 0.00000 -0.00176 -0.00177 1.93398 A17 2.11778 -0.01728 0.00000 -0.03380 -0.03540 2.08237 A18 2.10050 0.00939 0.00000 0.01843 0.01905 2.11955 A19 2.06491 0.00790 0.00000 0.01537 0.01595 2.08085 A20 2.10017 -0.02175 0.00000 -0.04138 -0.04289 2.05728 A21 2.14984 0.04293 0.00000 0.08158 0.07757 2.22742 A22 2.03317 -0.02118 0.00000 -0.04022 -0.04171 1.99147 A23 2.10017 -0.02107 0.00000 -0.03800 -0.03893 2.06124 A24 2.14984 0.04152 0.00000 0.07472 0.06959 2.21943 A25 2.03317 -0.02044 0.00000 -0.03670 -0.03783 1.99535 A26 2.11778 -0.02007 0.00000 -0.04101 -0.04381 2.07397 A27 2.06491 0.01005 0.00000 0.02053 0.02179 2.08670 A28 2.10050 0.01003 0.00000 0.02048 0.02172 2.12222 A29 1.89021 -0.00116 0.00000 0.00515 0.00374 1.89395 A30 1.89016 0.01767 0.00000 0.01132 0.01342 1.90358 A31 2.01557 -0.01989 0.00000 -0.02965 -0.02930 1.98626 A32 1.82561 -0.01865 0.00000 -0.03446 -0.03281 1.79280 A33 1.91622 0.01759 0.00000 0.03064 0.03198 1.94820 A34 1.91626 0.00428 0.00000 0.01582 0.01241 1.92867 A35 1.79394 0.02803 0.00000 -0.03374 -0.03607 1.75787 A36 2.01556 -0.02719 0.00000 -0.05183 -0.05489 1.96067 A37 1.89016 0.00032 0.00000 0.01105 0.01391 1.90407 A38 1.89021 0.03079 0.00000 0.04698 0.04711 1.93732 A39 1.91626 0.01659 0.00000 0.02665 0.02703 1.94330 A40 1.91623 -0.00282 0.00000 0.00566 0.00802 1.92425 A41 1.82561 -0.01673 0.00000 -0.03733 -0.03874 1.78687 A42 1.71318 0.06006 0.00000 0.04799 0.04526 1.75844 D1 -0.83940 0.02069 0.00000 0.04414 0.04355 -0.79585 D2 2.25097 0.08965 0.00000 0.27285 0.27046 2.52143 D3 0.00000 0.01186 0.00000 0.03440 0.03328 0.03328 D4 3.09293 0.07145 0.00000 0.23425 0.22917 -2.96109 D5 -3.09284 -0.05442 0.00000 -0.18412 -0.18030 3.01005 D6 0.00009 0.00517 0.00000 0.01573 0.01559 0.01568 D7 2.98366 -0.05310 0.00000 -0.17824 -0.17938 2.80427 D8 -0.19821 0.00054 0.00000 0.00088 0.00132 -0.19689 D9 -0.61078 -0.02801 0.00000 -0.06433 -0.06306 -0.67384 D10 0.83248 -0.02468 0.00000 -0.05418 -0.05224 0.78025 D11 -2.25797 -0.08601 0.00000 -0.26210 -0.26411 -2.52209 D12 0.19807 -0.00832 0.00000 -0.02482 -0.02539 0.17269 D13 -2.98372 0.03943 0.00000 0.13771 0.14413 -2.83959 D14 0.70600 -0.01736 0.00000 -0.05877 -0.05988 0.64611 D15 -0.31681 0.00539 0.00000 0.02142 0.02276 -0.29406 D16 1.75548 0.00370 0.00000 0.01272 0.01304 1.76851 D17 -2.39929 0.00091 0.00000 0.00854 0.00909 -2.39020 D18 0.31686 -0.00386 0.00000 -0.01481 -0.01565 0.30121 D19 -1.75544 -0.00253 0.00000 -0.00730 -0.00727 -1.76271 D20 2.39934 -0.00057 0.00000 -0.00499 -0.00517 2.39417 D21 3.14150 0.00573 0.00000 0.01607 0.01574 -3.12594 D22 0.00007 0.04697 0.00000 0.15050 0.15084 0.15091 D23 -0.00004 -0.00386 0.00000 -0.01542 -0.01517 -0.01521 D24 -3.14147 0.03738 0.00000 0.11901 0.11993 -3.02154 D25 0.00030 -0.00386 0.00000 -0.01029 -0.00856 -0.00826 D26 -3.14135 -0.01031 0.00000 -0.03489 -0.03409 3.10775 D27 -3.14134 0.00554 0.00000 0.02058 0.02166 -3.11969 D28 0.00019 -0.00091 0.00000 -0.00402 -0.00387 -0.00368 D29 -0.00072 -0.04028 0.00000 -0.13137 -0.13289 -0.13361 D30 2.15570 -0.03755 0.00000 -0.12447 -0.12578 2.02993 D31 -2.15713 -0.04153 0.00000 -0.13904 -0.13995 -2.29708 D32 3.14103 -0.00051 0.00000 -0.00172 -0.00208 3.13895 D33 -0.98574 0.00222 0.00000 0.00518 0.00504 -0.98070 D34 0.98462 -0.00177 0.00000 -0.00939 -0.00913 0.97548 D35 3.14149 -0.00015 0.00000 -0.00433 -0.00560 3.13590 D36 -0.00004 0.00643 0.00000 0.02077 0.02047 0.02043 D37 0.00006 -0.04395 0.00000 -0.14238 -0.14210 -0.14204 D38 -3.14148 -0.03737 0.00000 -0.11728 -0.11603 3.02568 D39 -2.15712 0.03767 0.00000 0.12244 0.12144 -2.03567 D40 2.15572 0.05118 0.00000 0.15439 0.15119 2.30691 D41 -0.00071 0.04574 0.00000 0.14574 0.14538 0.14467 D42 0.98463 -0.00456 0.00000 -0.01070 -0.01067 0.97395 D43 -0.98572 0.00894 0.00000 0.02126 0.01908 -0.96665 D44 3.14104 0.00350 0.00000 0.01260 0.01326 -3.12888 D45 -0.56411 -0.00664 0.00000 0.00299 0.00047 -0.56364 D46 -2.57708 -0.00404 0.00000 0.00894 0.00649 -2.57060 D47 1.65098 -0.01651 0.00000 -0.01576 -0.01870 1.63228 D48 0.00098 -0.00467 0.00000 -0.01230 -0.01029 -0.00930 D49 -2.14165 0.00163 0.00000 -0.01018 -0.00923 -2.15087 D50 2.14365 0.01402 0.00000 0.01658 0.01777 2.16141 D51 2.14365 -0.00679 0.00000 -0.00278 -0.00190 2.14174 D52 0.00102 -0.00049 0.00000 -0.00066 -0.00084 0.00018 D53 -1.99687 0.01190 0.00000 0.02610 0.02615 -1.97072 D54 -2.14165 -0.01696 0.00000 -0.01819 -0.01625 -2.15790 D55 1.99891 -0.01066 0.00000 -0.01607 -0.01519 1.98372 D56 0.00102 0.00173 0.00000 0.01069 0.01180 0.01282 D57 0.57388 -0.00636 0.00000 -0.04053 -0.04412 0.52976 D58 -1.64121 0.00843 0.00000 -0.01171 -0.01311 -1.65433 D59 2.58682 -0.00049 0.00000 -0.02527 -0.02730 2.55952 Item Value Threshold Converged? Maximum Force 0.086063 0.000450 NO RMS Force 0.024196 0.000300 NO Maximum Displacement 1.016638 0.001800 NO RMS Displacement 0.216514 0.001200 NO Predicted change in Energy=-1.850519D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168143 -1.310811 -4.621247 2 1 0 -0.631619 -2.028828 -4.627273 3 6 0 0.151696 0.053787 -4.647523 4 1 0 -0.663075 0.730749 -4.653513 5 8 0 1.452883 0.523216 -4.862074 6 8 0 1.475533 -1.778107 -4.796091 7 6 0 2.220780 -0.631276 -5.197736 8 1 0 2.367184 -0.662669 -6.289497 9 1 0 3.182802 -0.603862 -4.677164 10 6 0 0.982618 0.031464 -2.324674 11 6 0 -0.145403 0.703634 -2.575603 12 6 0 -0.194959 -2.020048 -2.549824 13 6 0 0.958414 -1.395669 -2.315953 14 1 0 1.922233 0.546210 -2.155386 15 1 0 -0.097125 1.791255 -2.591198 16 1 0 -0.198747 -3.108791 -2.545705 17 1 0 1.877328 -1.945254 -2.144180 18 6 0 -1.564811 -1.393350 -2.666671 19 1 0 -2.195628 -1.778320 -1.852148 20 1 0 -2.049723 -1.774137 -3.540028 21 6 0 -1.544064 0.146914 -2.689188 22 1 0 -2.165101 0.567389 -1.884764 23 1 0 -2.038560 0.516390 -3.582324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074804 0.000000 3 C 1.364950 2.225146 0.000000 4 H 2.204525 2.759881 1.059323 0.000000 5 O 2.252157 3.303515 1.399816 2.136316 0.000000 6 O 1.399358 2.128720 2.265049 3.299747 2.302380 7 C 2.237727 3.227190 2.247921 3.235414 1.426599 8 H 2.835300 3.690826 2.849170 3.714905 2.068768 9 H 3.096945 4.072201 3.101770 4.070935 2.072948 10 C 2.781963 3.486047 2.467095 2.936119 2.627046 11 C 2.888072 3.451392 2.191671 2.141595 2.795536 12 C 2.219382 2.122862 2.970068 3.494499 3.811834 13 C 2.438465 2.875986 2.861456 3.551769 3.226352 14 H 3.550469 4.388987 3.096454 3.599793 2.747176 15 H 3.716757 4.361688 2.703550 2.387073 3.027759 16 H 2.770418 2.384664 3.813443 4.404603 4.613559 17 H 3.075662 3.530942 3.638777 4.462219 3.696004 18 C 2.613486 2.262441 2.994057 3.045073 4.195176 19 H 3.670680 3.195340 4.084198 4.061009 5.260072 20 H 2.510505 1.804989 3.068240 3.071986 4.392481 21 C 2.964704 3.053291 2.592171 2.230600 3.720851 22 H 4.057092 4.075937 3.642001 3.154162 4.685738 23 H 3.047550 3.090232 2.479087 1.756518 3.718600 6 7 8 9 10 6 O 0.000000 7 C 1.425458 0.000000 8 H 2.066278 1.101981 0.000000 9 H 2.075515 1.094181 1.807846 0.000000 10 C 3.102485 3.197929 4.256602 3.283087 0.000000 11 C 3.703652 3.775763 4.687524 4.147656 1.336865 12 C 2.809767 3.843945 4.732040 4.235614 2.376148 13 C 2.562178 3.237674 4.279132 3.339188 1.427364 14 H 3.546169 3.275896 4.330154 3.044842 1.084665 15 H 4.480530 4.246808 5.076610 4.565715 2.081765 16 H 3.104540 4.361818 5.155918 4.717272 3.362391 17 H 2.687380 3.341960 4.366765 3.149540 2.177269 18 C 3.731776 4.617114 5.396234 5.215860 2.938783 19 H 4.705765 5.658032 6.461733 6.187696 3.687797 20 H 3.742344 4.721368 5.320151 5.481052 3.732609 21 C 4.154842 4.590473 5.377314 5.182564 2.555449 22 H 5.218370 5.625702 6.438658 6.145680 3.223177 23 H 4.368843 4.697730 5.303729 5.451261 3.308225 11 12 13 14 15 11 C 0.000000 12 C 2.724255 0.000000 13 C 2.385980 1.332221 0.000000 14 H 2.115770 3.350188 2.173850 0.000000 15 H 1.088804 3.812784 3.368443 2.412027 0.000000 16 H 3.812915 1.088757 2.080047 4.243812 4.901311 17 H 3.360681 2.112940 1.084414 2.491894 4.249682 18 C 2.533842 1.510926 2.547483 4.022783 3.507351 19 H 3.299531 2.132572 3.210844 4.738373 4.206160 20 H 3.270458 2.116867 3.269630 4.803923 4.174319 21 C 1.509666 2.556410 2.963319 3.529815 2.192509 22 H 2.138925 3.319427 3.714278 4.096338 2.504681 23 H 2.152345 3.301278 3.773793 4.210097 2.525230 16 17 18 19 20 16 H 0.000000 17 H 2.413530 0.000000 18 C 2.196247 3.525041 0.000000 19 H 2.497741 4.086823 1.099809 0.000000 20 H 2.489195 4.171259 1.069060 1.694180 0.000000 21 C 3.525632 4.047237 1.540569 2.198113 2.161032 22 H 4.221100 4.766750 2.194590 2.346134 2.869835 23 H 4.195405 4.843772 2.170246 2.878172 2.290945 21 22 23 21 C 0.000000 22 H 1.099810 0.000000 23 H 1.085693 1.703033 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.521181 0.614278 -0.933451 2 1 0 0.088267 1.285068 -1.511221 3 6 0 -0.547258 -0.748988 -0.870909 4 1 0 0.051865 -1.470608 -1.363335 5 8 0 -1.675539 -1.152535 -0.147296 6 8 0 -1.613476 1.147149 -0.239805 7 6 0 -2.456679 0.028720 0.024875 8 1 0 -3.284572 0.023338 -0.702398 9 1 0 -2.839147 0.077212 1.048887 10 6 0 0.355258 -0.584049 1.419247 11 6 0 1.029237 -1.328690 0.536937 12 6 0 1.125786 1.386579 0.338048 13 6 0 0.401371 0.838577 1.312590 14 1 0 -0.248963 -1.037433 2.197616 15 1 0 0.965742 -2.411560 0.631046 16 1 0 1.148245 2.472610 0.264396 17 1 0 -0.169107 1.445850 2.006656 18 6 0 2.070779 0.679149 -0.605048 19 1 0 3.087566 1.061062 -0.432226 20 1 0 1.867387 0.995608 -1.605735 21 6 0 2.016438 -0.857096 -0.503316 22 1 0 3.006716 -1.278517 -0.276736 23 1 0 1.795609 -1.290419 -1.473984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0453600 1.1427112 1.0238083 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 671.6615304710 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.07D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996575 0.063433 -0.045542 0.027222 Ang= 9.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.437345469 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0079 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 -0.001042239 -0.001283601 -0.034410392 2 1 0.006124813 0.001594136 -0.019188041 3 6 0.014932298 -0.016845210 -0.027771820 4 1 -0.000852106 0.007833808 -0.020168180 5 8 -0.000192571 -0.004021760 -0.004240908 6 8 -0.001177772 0.009063949 -0.005796942 7 6 -0.005908410 0.000602748 -0.006128269 8 1 0.001251628 0.000237321 -0.000783161 9 1 -0.001062086 -0.000204435 0.000726509 10 6 0.021570583 -0.018119410 0.040211659 11 6 -0.018333811 0.024663313 0.000324835 12 6 -0.022380802 -0.020772029 0.003317990 13 6 0.023686773 0.021048498 0.039543018 14 1 -0.000930091 0.002222344 -0.000951678 15 1 0.000169872 0.001843707 -0.001850488 16 1 -0.000549702 -0.001877192 -0.002941679 17 1 -0.000682319 -0.001576828 -0.001018437 18 6 0.000157325 0.000959784 0.029681809 19 1 0.001204750 0.003611188 0.003691889 20 1 -0.010493008 -0.006733946 -0.015408133 21 6 -0.003740360 -0.002392435 0.024949124 22 1 0.001794787 -0.003278905 0.003972958 23 1 -0.003547553 0.003424957 -0.005761663 ------------------------------------------------------------------- Cartesian Forces: Max 0.040211659 RMS 0.013458822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061316019 RMS 0.010321776 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.12D-02 DEPred=-1.85D-01 R= 4.93D-01 Trust test= 4.93D-01 RLast= 7.57D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.443 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.47642. Iteration 1 RMS(Cart)= 0.21676683 RMS(Int)= 0.03246309 Iteration 2 RMS(Cart)= 0.07547311 RMS(Int)= 0.00850672 Iteration 3 RMS(Cart)= 0.00431322 RMS(Int)= 0.00816562 Iteration 4 RMS(Cart)= 0.00001674 RMS(Int)= 0.00816561 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00816561 Iteration 1 RMS(Cart)= 0.00309529 RMS(Int)= 0.00125190 Iteration 2 RMS(Cart)= 0.00103976 RMS(Int)= 0.00138525 Iteration 3 RMS(Cart)= 0.00035510 RMS(Int)= 0.00148328 Iteration 4 RMS(Cart)= 0.00012133 RMS(Int)= 0.00152150 Iteration 5 RMS(Cart)= 0.00004146 RMS(Int)= 0.00153506 Iteration 6 RMS(Cart)= 0.00001417 RMS(Int)= 0.00153975 Iteration 7 RMS(Cart)= 0.00000484 RMS(Int)= 0.00154136 Iteration 8 RMS(Cart)= 0.00000165 RMS(Int)= 0.00154191 Iteration 9 RMS(Cart)= 0.00000057 RMS(Int)= 0.00154210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 -0.01043 -0.01003 0.00000 0.00410 2.03519 R2 2.57938 0.00809 0.09719 0.00000 0.10965 2.68903 R3 2.64440 -0.00334 0.02784 0.00000 0.03155 2.67595 R4 4.19402 0.05717 0.00000 0.00000 0.00000 4.19402 R5 3.41094 0.00136 -0.15812 0.00000 -0.14729 3.26364 R6 2.00183 0.00308 -0.05322 0.00000 -0.05865 1.94318 R7 2.64527 -0.00290 0.02910 0.00000 0.03168 2.67695 R8 4.14166 0.06132 0.00000 0.00000 0.00000 4.14166 R9 3.31934 -0.00116 -0.09881 0.00000 -0.11290 3.20644 R10 2.69588 -0.00469 -0.00386 0.00000 -0.01162 2.68426 R11 2.69373 -0.00279 -0.00705 0.00000 -0.01557 2.67816 R12 2.08244 0.00094 -0.00552 0.00000 -0.00552 2.07692 R13 2.06770 -0.00059 0.00213 0.00000 0.00213 2.06983 R14 2.52631 0.02686 -0.00752 0.00000 -0.00283 2.52348 R15 2.69733 -0.00940 -0.11125 0.00000 -0.10965 2.58768 R16 2.04972 0.00010 -0.00806 0.00000 -0.00806 2.04166 R17 2.05754 0.00188 0.00033 0.00000 0.00033 2.05788 R18 2.85286 0.00775 -0.00363 0.00000 -0.00297 2.84988 R19 2.51753 0.03261 -0.02048 0.00000 -0.02380 2.49373 R20 2.05745 0.00187 0.00019 0.00000 0.00020 2.05766 R21 2.85524 0.00645 -0.00011 0.00000 -0.00181 2.85343 R22 2.04925 0.00006 -0.00877 0.00000 -0.00876 2.04048 R23 2.07834 0.00078 0.00120 0.00000 0.00120 2.07954 R24 2.02023 0.02667 -0.08462 0.00000 -0.08293 1.93730 R25 2.91125 0.00056 -0.05560 0.00000 -0.06088 2.85037 R26 2.07834 0.00064 0.00118 0.00000 0.00118 2.07952 R27 2.05166 0.01018 -0.03819 0.00000 -0.04838 2.00329 A1 2.29002 0.00308 -0.03466 0.00000 -0.05026 2.23976 A2 2.06169 0.00174 0.03100 0.00000 -0.00807 2.05362 A3 1.92059 -0.00599 -0.01107 0.00000 -0.02018 1.90041 A4 2.07941 -0.00824 0.12778 0.00000 0.13372 2.21313 A5 2.27610 0.00015 -0.05521 0.00000 -0.06646 2.20964 A6 1.90394 0.00164 -0.03565 0.00000 -0.03944 1.86450 A7 2.09414 -0.00327 0.07891 0.00000 0.03291 2.12705 A8 2.11865 -0.00488 0.03926 0.00000 0.05205 2.17071 A9 1.83902 -0.00033 0.03364 0.00000 0.04098 1.88001 A10 1.82864 0.00378 0.01831 0.00000 0.02769 1.85632 A11 1.87902 0.00077 0.00628 0.00000 0.00154 1.88056 A12 1.90463 0.00061 -0.00819 0.00000 -0.00747 1.89716 A13 1.91882 -0.00100 0.00421 0.00000 0.00563 1.92445 A14 1.90254 0.00070 -0.01126 0.00000 -0.01154 1.89100 A15 1.92385 -0.00103 0.01163 0.00000 0.01409 1.93794 A16 1.93398 0.00000 -0.00261 0.00000 -0.00265 1.93134 A17 2.08237 -0.00495 -0.05227 0.00000 -0.05511 2.02726 A18 2.11955 -0.00005 0.02813 0.00000 0.02908 2.14863 A19 2.08085 0.00483 0.02354 0.00000 0.02412 2.10497 A20 2.05728 -0.00165 -0.06332 0.00000 -0.06705 1.99024 A21 2.22742 0.00186 0.11453 0.00000 0.09831 2.32573 A22 1.99147 -0.00158 -0.06158 0.00000 -0.06456 1.92690 A23 2.06124 -0.00137 -0.05748 0.00000 -0.06008 2.00116 A24 2.21943 0.00333 0.10274 0.00000 0.08776 2.30719 A25 1.99535 -0.00315 -0.05585 0.00000 -0.06002 1.93533 A26 2.07397 -0.00252 -0.06468 0.00000 -0.07514 1.99883 A27 2.08670 0.00292 0.03218 0.00000 0.03692 2.12362 A28 2.12222 -0.00057 0.03207 0.00000 0.03642 2.15865 A29 1.89395 -0.00054 0.00552 0.00000 0.00048 1.89443 A30 1.90358 0.00856 0.01981 0.00000 0.02638 1.92996 A31 1.98626 -0.00429 -0.04326 0.00000 -0.04183 1.94443 A32 1.79280 -0.00122 -0.04844 0.00000 -0.04203 1.75077 A33 1.94820 0.00334 0.04722 0.00000 0.05111 1.99931 A34 1.92867 -0.00526 0.01832 0.00000 0.00733 1.93600 A35 1.75787 0.01674 -0.05325 0.00000 -0.06101 1.69686 A36 1.96067 0.00309 -0.08104 0.00000 -0.08971 1.87097 A37 1.90407 -0.00326 0.02054 0.00000 0.03086 1.93493 A38 1.93732 0.00163 0.06955 0.00000 0.06696 2.00428 A39 1.94330 0.00302 0.03991 0.00000 0.04096 1.98426 A40 1.92425 -0.00427 0.01184 0.00000 0.02231 1.94656 A41 1.78687 -0.00052 -0.05720 0.00000 -0.06293 1.72394 A42 1.75844 0.01040 0.06682 0.00000 0.05432 1.81276 D1 -0.79585 -0.00402 0.06430 0.00000 0.06607 -0.72978 D2 2.52143 0.00589 0.39931 0.00000 0.38474 2.90617 D3 0.03328 -0.00379 0.04913 0.00000 0.04223 0.07551 D4 -2.96109 0.00854 0.33835 0.00000 0.31820 -2.64288 D5 3.01005 -0.01256 -0.26620 0.00000 -0.25315 2.75690 D6 0.01568 -0.00024 0.02302 0.00000 0.02282 0.03850 D7 2.80427 -0.00718 -0.26485 0.00000 -0.26214 2.54213 D8 -0.19689 0.00002 0.00195 0.00000 0.00173 -0.19516 D9 -0.67384 0.00381 -0.09310 0.00000 -0.08914 -0.76298 D10 0.78025 0.00620 -0.07712 0.00000 -0.07229 0.70796 D11 -2.52209 -0.00688 -0.38994 0.00000 -0.39278 -2.91487 D12 0.17269 0.00025 -0.03748 0.00000 -0.03868 0.13400 D13 -2.83959 0.01080 0.21280 0.00000 0.23070 -2.60890 D14 0.64611 0.01113 -0.08841 0.00000 -0.08738 0.55873 D15 -0.29406 -0.00025 0.03360 0.00000 0.03675 -0.25730 D16 1.76851 0.00135 0.01925 0.00000 0.01987 1.78838 D17 -2.39020 0.00111 0.01343 0.00000 0.01535 -2.37485 D18 0.30121 0.00101 -0.02311 0.00000 -0.02405 0.27717 D19 -1.76271 -0.00053 -0.01073 0.00000 -0.00981 -1.77252 D20 2.39417 -0.00033 -0.00763 0.00000 -0.00789 2.38628 D21 -3.12594 0.00243 0.02324 0.00000 0.02031 -3.10563 D22 0.15091 0.01579 0.22271 0.00000 0.22241 0.37333 D23 -0.01521 -0.00403 -0.02240 0.00000 -0.02167 -0.03688 D24 -3.02154 0.00933 0.17707 0.00000 0.18043 -2.84111 D25 -0.00826 0.00067 -0.01264 0.00000 -0.00478 -0.01304 D26 3.10775 -0.00670 -0.05033 0.00000 -0.04616 3.06159 D27 -3.11969 0.00706 0.03197 0.00000 0.03594 -3.08374 D28 -0.00368 -0.00031 -0.00571 0.00000 -0.00543 -0.00911 D29 -0.13361 -0.01661 -0.19620 0.00000 -0.20209 -0.33570 D30 2.02993 -0.01296 -0.18570 0.00000 -0.19068 1.83925 D31 -2.29708 -0.01453 -0.20662 0.00000 -0.21176 -2.50884 D32 3.13895 -0.00365 -0.00307 0.00000 -0.00464 3.13430 D33 -0.98070 -0.00001 0.00744 0.00000 0.00677 -0.97393 D34 0.97548 -0.00157 -0.01349 0.00000 -0.01431 0.96117 D35 3.13590 -0.00435 -0.00826 0.00000 -0.01309 3.12281 D36 0.02043 0.00312 0.03023 0.00000 0.02927 0.04970 D37 -0.14204 -0.01591 -0.20980 0.00000 -0.20808 -0.35012 D38 3.02568 -0.00844 -0.17131 0.00000 -0.16573 2.85995 D39 -2.03567 0.01308 0.17930 0.00000 0.17470 -1.86098 D40 2.30691 0.01055 0.22322 0.00000 0.21073 2.51763 D41 0.14467 0.01395 0.21464 0.00000 0.21147 0.35614 D42 0.97395 0.00199 -0.01576 0.00000 -0.01531 0.95864 D43 -0.96665 -0.00054 0.02816 0.00000 0.02072 -0.94593 D44 -3.12888 0.00286 0.01958 0.00000 0.02146 -3.10743 D45 -0.56364 0.00226 0.00070 0.00000 -0.00838 -0.57202 D46 -2.57060 -0.00004 0.00958 0.00000 0.00140 -2.56920 D47 1.63228 -0.00080 -0.02761 0.00000 -0.03796 1.59431 D48 -0.00930 0.00170 -0.01519 0.00000 -0.00650 -0.01580 D49 -2.15087 0.00147 -0.01362 0.00000 -0.00963 -2.16050 D50 2.16141 0.00288 0.02623 0.00000 0.03058 2.19199 D51 2.14174 0.00033 -0.00281 0.00000 0.00117 2.14291 D52 0.00018 0.00010 -0.00125 0.00000 -0.00196 -0.00179 D53 -1.97072 0.00150 0.03861 0.00000 0.03824 -1.93248 D54 -2.15790 -0.00236 -0.02399 0.00000 -0.01597 -2.17387 D55 1.98372 -0.00259 -0.02243 0.00000 -0.01911 1.96461 D56 0.01282 -0.00118 0.01742 0.00000 0.02110 0.03392 D57 0.52976 0.00524 -0.06514 0.00000 -0.07651 0.45325 D58 -1.65433 0.00319 -0.01936 0.00000 -0.02518 -1.67951 D59 2.55952 0.00190 -0.04030 0.00000 -0.04785 2.51167 Item Value Threshold Converged? Maximum Force 0.032491 0.000450 NO RMS Force 0.006973 0.000300 NO Maximum Displacement 1.352807 0.001800 NO RMS Displacement 0.277613 0.001200 NO Predicted change in Energy=-1.422742D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353349 -1.234837 -4.462534 2 1 0 -0.452623 -1.948368 -4.428482 3 6 0 0.275623 0.177576 -4.617133 4 1 0 -0.581901 0.743472 -4.659426 5 8 0 1.474178 0.587266 -5.251418 6 8 0 1.606204 -1.680900 -4.948935 7 6 0 2.181567 -0.582955 -5.635946 8 1 0 2.043726 -0.739401 -6.715047 9 1 0 3.244683 -0.480577 -5.393039 10 6 0 0.919174 -0.069548 -1.925591 11 6 0 -0.122623 0.543370 -2.493218 12 6 0 -0.209875 -1.960334 -2.442117 13 6 0 0.876357 -1.438060 -1.904767 14 1 0 1.787453 0.459249 -1.559897 15 1 0 -0.036561 1.628544 -2.522736 16 1 0 -0.237803 -3.048840 -2.443303 17 1 0 1.703011 -2.025614 -1.534171 18 6 0 -1.577357 -1.386441 -2.726100 19 1 0 -2.290131 -1.804456 -1.999329 20 1 0 -1.956146 -1.771995 -3.597220 21 6 0 -1.542743 0.120742 -2.774270 22 1 0 -2.240902 0.601678 -2.072678 23 1 0 -1.945862 0.490313 -3.682406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076976 0.000000 3 C 1.422974 2.255121 0.000000 4 H 2.197082 2.704820 1.028287 0.000000 5 O 2.280056 3.289259 1.416579 2.145301 0.000000 6 O 1.416052 2.140369 2.309648 3.278597 2.292052 7 C 2.268089 3.203323 2.291072 3.217104 1.420451 8 H 2.859483 3.594682 2.892797 3.649439 2.055880 9 H 3.129625 4.093269 3.138552 4.084021 2.072446 10 C 2.848533 3.417053 2.778422 3.223055 3.435194 11 C 2.695697 3.172208 2.191671 2.223384 3.187376 12 C 2.219382 2.001179 3.088214 3.516452 4.149515 13 C 2.618589 2.897540 3.213735 3.804438 3.957197 14 H 3.654023 4.363868 3.422231 3.911739 3.707001 15 H 3.480489 4.074221 2.566957 2.376172 3.288206 16 H 2.778014 2.279939 3.924144 4.405819 4.902821 17 H 3.319974 3.609676 4.049215 4.759820 4.549443 18 C 2.601118 2.116339 3.075011 3.043881 4.425451 19 H 3.657846 3.049251 4.167067 4.060309 5.519641 20 H 2.524099 1.727045 3.133983 3.056862 4.479912 21 C 2.878020 2.864610 2.589562 2.205634 3.931376 22 H 3.976726 3.905187 3.603750 3.076306 4.889419 23 H 2.978442 2.955259 2.430333 1.696776 3.764023 6 7 8 9 10 6 O 0.000000 7 C 1.417219 0.000000 8 H 2.048657 1.099061 0.000000 9 H 2.079090 1.095308 1.804714 0.000000 10 C 3.494149 3.952716 4.965099 4.195251 0.000000 11 C 3.737214 4.056432 4.915527 4.560282 1.335369 12 C 3.108113 4.220986 4.982703 4.778241 2.261995 13 C 3.139842 4.044314 4.998967 4.323631 1.369340 14 H 4.012315 4.225600 5.298869 4.207109 1.080402 15 H 4.420129 4.416209 5.245020 4.842891 2.038021 16 H 3.398502 4.703925 5.365322 5.236852 3.237715 17 H 3.433485 4.374339 5.349011 4.433368 2.143316 18 C 3.893940 4.821028 5.426104 5.584373 2.933887 19 H 4.888443 5.891786 6.492662 6.626016 3.648970 20 H 3.811269 4.763496 5.175526 5.651667 3.736326 21 C 4.229770 4.749197 5.397437 5.489898 2.611035 22 H 5.318200 5.801593 6.458183 6.502900 3.233923 23 H 4.351487 4.690831 5.160031 5.550734 3.407091 11 12 13 14 15 11 C 0.000000 12 C 2.505745 0.000000 13 C 2.295714 1.319627 0.000000 14 H 2.127570 3.259144 2.132795 0.000000 15 H 1.088981 3.593965 3.258737 2.370936 0.000000 16 H 3.594403 1.088865 2.031252 4.145933 4.682385 17 H 3.294297 2.118434 1.079778 2.486431 4.166083 18 C 2.427892 1.509969 2.588043 4.011054 3.391983 19 H 3.233312 2.132562 3.189017 4.684459 4.139810 20 H 3.153022 2.102188 3.316471 4.810787 4.050061 21 C 1.508094 2.493540 3.006317 3.560828 2.146001 22 H 2.160408 3.290207 3.729079 4.063358 2.473080 23 H 2.177426 3.249252 3.852731 4.294607 2.507157 16 17 18 19 20 16 H 0.000000 17 H 2.374926 0.000000 18 C 2.153591 3.548247 0.000000 19 H 2.440831 4.026223 1.100445 0.000000 20 H 2.431987 4.208316 1.025174 1.632744 0.000000 21 C 3.443641 4.084068 1.508350 2.205790 2.104900 22 H 4.180437 4.769393 2.195420 2.407755 2.835426 23 H 4.120491 4.925351 2.138346 2.866572 2.263935 21 22 23 21 C 0.000000 22 H 1.100435 0.000000 23 H 1.060093 1.640328 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.592180 0.350899 -0.786147 2 1 0 0.004200 0.708112 -1.608707 3 6 0 -0.763778 -0.988277 -0.336684 4 1 0 -0.286386 -1.823120 -0.700702 5 8 0 -2.047897 -1.060205 0.257085 6 8 0 -1.735622 1.105010 -0.426899 7 6 0 -2.709905 0.171168 0.005792 8 1 0 -3.432690 0.022821 -0.808769 9 1 0 -3.215512 0.521846 0.911929 10 6 0 0.893147 0.067487 1.627900 11 6 0 1.084936 -0.993810 0.840451 12 6 0 1.363751 1.248227 -0.243198 13 6 0 1.036992 1.293182 1.034543 14 1 0 0.575103 -0.011332 2.657416 15 1 0 0.927462 -1.949535 1.338118 16 1 0 1.460690 2.221447 -0.721814 17 1 0 0.831379 2.209081 1.568183 18 6 0 1.984032 0.165809 -1.093862 19 1 0 3.027050 0.443674 -1.308070 20 1 0 1.591528 0.182384 -2.040777 21 6 0 1.814428 -1.194274 -0.464157 22 1 0 2.762872 -1.729044 -0.304679 23 1 0 1.353912 -1.877242 -1.131447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0138767 0.9811015 0.9158102 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.8749676072 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.44D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981032 0.177831 -0.064697 0.042037 Ang= 22.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.414425882 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0075 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 -0.002941578 0.013231821 -0.047086253 2 1 0.011041645 0.002174391 -0.025877158 3 6 0.055646918 -0.076855226 -0.007018753 4 1 -0.021400765 0.027647452 -0.018927728 5 8 -0.013655781 0.009194733 0.016209312 6 8 -0.013732544 0.004126752 0.015889203 7 6 -0.010093354 -0.000363499 0.000046036 8 1 0.002274669 0.000520109 -0.003883261 9 1 -0.001386462 -0.000257506 0.002285271 10 6 0.023706027 0.004174853 0.038757379 11 6 -0.018152984 0.084731798 -0.024171252 12 6 -0.039100120 -0.064926705 -0.018900526 13 6 0.033115021 0.010722408 0.036916117 14 1 0.001254807 0.007175769 -0.002212079 15 1 -0.000041634 0.004945834 0.000755002 16 1 -0.000657282 -0.005001046 -0.006520607 17 1 0.001777514 -0.005997723 -0.001694944 18 6 0.004226688 0.004531338 0.060254597 19 1 0.002560014 0.006092523 0.007848225 20 1 -0.017144601 -0.022672629 -0.050162806 21 6 -0.000257513 -0.006843215 0.042397908 22 1 0.005483850 -0.005057575 0.010179163 23 1 -0.002522535 0.008705346 -0.025082844 ------------------------------------------------------------------- Cartesian Forces: Max 0.084731798 RMS 0.025197534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079540826 RMS 0.016958910 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 ITU= 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72358. Iteration 1 RMS(Cart)= 0.16551847 RMS(Int)= 0.01369206 Iteration 2 RMS(Cart)= 0.03682785 RMS(Int)= 0.00102888 Iteration 3 RMS(Cart)= 0.00057719 RMS(Int)= 0.00096543 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00096543 Iteration 1 RMS(Cart)= 0.00038192 RMS(Int)= 0.00014663 Iteration 2 RMS(Cart)= 0.00012176 RMS(Int)= 0.00016191 Iteration 3 RMS(Cart)= 0.00003971 RMS(Int)= 0.00017260 Iteration 4 RMS(Cart)= 0.00001296 RMS(Int)= 0.00017657 Iteration 5 RMS(Cart)= 0.00000423 RMS(Int)= 0.00017791 Iteration 6 RMS(Cart)= 0.00000138 RMS(Int)= 0.00017835 Iteration 7 RMS(Cart)= 0.00000045 RMS(Int)= 0.00017850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03519 -0.01902 -0.00297 0.00000 -0.00462 2.03057 R2 2.68903 -0.02163 -0.07934 0.00000 -0.08116 2.60787 R3 2.67595 -0.02013 -0.02283 0.00000 -0.02327 2.65268 R4 4.19402 0.02083 0.00000 0.00000 0.00000 4.19403 R5 3.26364 0.00636 0.10658 0.00000 0.10543 3.36907 R6 1.94318 0.04202 0.04244 0.00000 0.04314 1.98632 R7 2.67695 -0.02111 -0.02292 0.00000 -0.02329 2.65366 R8 4.14166 0.02709 0.00000 0.00000 0.00000 4.14166 R9 3.20644 -0.00015 0.08169 0.00000 0.08335 3.28979 R10 2.68426 -0.00448 0.00841 0.00000 0.00933 2.69359 R11 2.67816 -0.00211 0.01127 0.00000 0.01233 2.69048 R12 2.07692 0.00345 0.00399 0.00000 0.00399 2.08092 R13 2.06983 -0.00086 -0.00154 0.00000 -0.00154 2.06829 R14 2.52348 0.04488 0.00205 0.00000 0.00165 2.52514 R15 2.58768 0.04929 0.07934 0.00000 0.07924 2.66692 R16 2.04166 0.00377 0.00583 0.00000 0.00583 2.04749 R17 2.05788 0.00490 -0.00024 0.00000 -0.00024 2.05763 R18 2.84988 0.01285 0.00215 0.00000 0.00210 2.85198 R19 2.49373 0.07217 0.01722 0.00000 0.01752 2.51125 R20 2.05766 0.00502 -0.00015 0.00000 -0.00015 2.05751 R21 2.85343 0.01089 0.00131 0.00000 0.00144 2.85487 R22 2.04048 0.00404 0.00634 0.00000 0.00634 2.04682 R23 2.07954 0.00121 -0.00087 0.00000 -0.00087 2.07867 R24 1.93730 0.07954 0.06001 0.00000 0.05991 1.99720 R25 2.85037 0.02949 0.04405 0.00000 0.04480 2.89517 R26 2.07952 0.00080 -0.00085 0.00000 -0.00085 2.07867 R27 2.00329 0.02283 0.03501 0.00000 0.03610 2.03939 A1 2.23976 0.01136 0.03637 0.00000 0.03817 2.27793 A2 2.05362 -0.00441 0.00584 0.00000 0.01060 2.06421 A3 1.90041 -0.00185 0.01460 0.00000 0.01561 1.91602 A4 2.21313 -0.02015 -0.09676 0.00000 -0.09771 2.11542 A5 2.20964 0.00557 0.04809 0.00000 0.05001 2.25965 A6 1.86450 0.01224 0.02854 0.00000 0.02917 1.89367 A7 2.12705 -0.01923 -0.02381 0.00000 -0.01869 2.10836 A8 2.17071 -0.00318 -0.03767 0.00000 -0.03940 2.13130 A9 1.88001 -0.00890 -0.02966 0.00000 -0.03062 1.84938 A10 1.85632 -0.00137 -0.02003 0.00000 -0.02114 1.83519 A11 1.88056 -0.00142 -0.00111 0.00000 -0.00057 1.87999 A12 1.89716 0.00288 0.00541 0.00000 0.00535 1.90251 A13 1.92445 -0.00234 -0.00407 0.00000 -0.00426 1.92019 A14 1.89100 0.00342 0.00835 0.00000 0.00840 1.89940 A15 1.93794 -0.00217 -0.01020 0.00000 -0.01049 1.92745 A16 1.93134 -0.00019 0.00192 0.00000 0.00192 1.93326 A17 2.02726 0.00430 0.03988 0.00000 0.04029 2.06755 A18 2.14863 -0.00869 -0.02104 0.00000 -0.02119 2.12744 A19 2.10497 0.00416 -0.01745 0.00000 -0.01757 2.08740 A20 1.99024 0.01648 0.04851 0.00000 0.04905 2.03929 A21 2.32573 -0.03666 -0.07113 0.00000 -0.06959 2.25614 A22 1.92690 0.01708 0.04672 0.00000 0.04720 1.97410 A23 2.00116 0.01699 0.04347 0.00000 0.04369 2.04485 A24 2.30719 -0.02986 -0.06350 0.00000 -0.06175 2.24544 A25 1.93533 0.01133 0.04343 0.00000 0.04376 1.97909 A26 1.99883 0.01605 0.05437 0.00000 0.05549 2.05432 A27 2.12362 -0.00373 -0.02672 0.00000 -0.02720 2.09643 A28 2.15865 -0.01256 -0.02636 0.00000 -0.02681 2.13184 A29 1.89443 0.00147 -0.00035 0.00000 0.00031 1.89473 A30 1.92996 0.00482 -0.01909 0.00000 -0.01983 1.91013 A31 1.94443 0.00171 0.03027 0.00000 0.02993 1.97436 A32 1.75077 0.00565 0.03041 0.00000 0.02957 1.78035 A33 1.99931 -0.00489 -0.03698 0.00000 -0.03746 1.96185 A34 1.93600 -0.00810 -0.00530 0.00000 -0.00381 1.93219 A35 1.69686 0.01751 0.04414 0.00000 0.04519 1.74206 A36 1.87097 0.03816 0.06491 0.00000 0.06610 1.93706 A37 1.93493 -0.01739 -0.02233 0.00000 -0.02363 1.91129 A38 2.00428 -0.01872 -0.04845 0.00000 -0.04833 1.95596 A39 1.98426 -0.00565 -0.02964 0.00000 -0.02981 1.95445 A40 1.94656 -0.01544 -0.01615 0.00000 -0.01735 1.92921 A41 1.72394 0.01440 0.04553 0.00000 0.04627 1.77021 A42 1.81276 -0.01656 -0.03930 0.00000 -0.03789 1.77486 D1 -0.72978 -0.00764 -0.04781 0.00000 -0.04771 -0.77749 D2 2.90617 -0.01989 -0.27839 0.00000 -0.27669 2.62947 D3 0.07551 -0.01668 -0.03056 0.00000 -0.02986 0.04565 D4 -2.64288 -0.00857 -0.23025 0.00000 -0.22864 -2.87152 D5 2.75690 -0.00625 0.18317 0.00000 0.18234 2.93924 D6 0.03850 0.00186 -0.01651 0.00000 -0.01644 0.02206 D7 2.54213 0.01003 0.18968 0.00000 0.18952 2.73165 D8 -0.19516 -0.00380 -0.00125 0.00000 -0.00128 -0.19644 D9 -0.76298 0.02724 0.06450 0.00000 0.06420 -0.69878 D10 0.70796 0.01669 0.05230 0.00000 0.05161 0.75957 D11 -2.91487 0.01548 0.28421 0.00000 0.28461 -2.63025 D12 0.13400 0.00095 0.02799 0.00000 0.02813 0.16214 D13 -2.60890 0.00175 -0.16693 0.00000 -0.16920 -2.77809 D14 0.55873 0.04255 0.06323 0.00000 0.06343 0.62216 D15 -0.25730 -0.00223 -0.02659 0.00000 -0.02699 -0.28429 D16 1.78838 0.00258 -0.01438 0.00000 -0.01446 1.77393 D17 -2.37485 0.00273 -0.01110 0.00000 -0.01133 -2.38618 D18 0.27717 0.00448 0.01740 0.00000 0.01756 0.29472 D19 -1.77252 0.00002 0.00710 0.00000 0.00701 -1.76550 D20 2.38628 -0.00062 0.00571 0.00000 0.00575 2.39203 D21 -3.10563 -0.00120 -0.01470 0.00000 -0.01436 -3.11999 D22 0.37333 0.00601 -0.16093 0.00000 -0.16101 0.21232 D23 -0.03688 -0.00467 0.01568 0.00000 0.01562 -0.02126 D24 -2.84111 0.00253 -0.13055 0.00000 -0.13103 -2.97214 D25 -0.01304 -0.00119 0.00346 0.00000 0.00253 -0.01051 D26 3.06159 -0.00537 0.03340 0.00000 0.03292 3.09451 D27 -3.08374 0.00276 -0.02601 0.00000 -0.02651 -3.11025 D28 -0.00911 -0.00141 0.00393 0.00000 0.00388 -0.00523 D29 -0.33570 -0.01039 0.14623 0.00000 0.14701 -0.18869 D30 1.83925 -0.00273 0.13797 0.00000 0.13871 1.97796 D31 -2.50884 -0.00685 0.15323 0.00000 0.15387 -2.35498 D32 3.13430 -0.00373 0.00336 0.00000 0.00354 3.13785 D33 -0.97393 0.00393 -0.00490 0.00000 -0.00476 -0.97869 D34 0.96117 -0.00019 0.01036 0.00000 0.01039 0.97156 D35 3.12281 -0.00425 0.00947 0.00000 0.01005 3.13285 D36 0.04970 -0.00039 -0.02118 0.00000 -0.02107 0.02862 D37 -0.35012 -0.00676 0.15057 0.00000 0.15040 -0.19973 D38 2.85995 -0.00291 0.11992 0.00000 0.11928 2.97923 D39 -1.86098 0.00696 -0.12641 0.00000 -0.12582 -1.98680 D40 2.51763 -0.00276 -0.15248 0.00000 -0.15092 2.36671 D41 0.35614 0.00298 -0.15301 0.00000 -0.15272 0.20342 D42 0.95864 0.00569 0.01108 0.00000 0.01107 0.96971 D43 -0.94593 -0.00404 -0.01499 0.00000 -0.01403 -0.95996 D44 -3.10743 0.00170 -0.01553 0.00000 -0.01583 -3.12325 D45 -0.57202 0.01156 0.00607 0.00000 0.00730 -0.56472 D46 -2.56920 0.00532 -0.00101 0.00000 0.00005 -2.56915 D47 1.59431 0.01145 0.02747 0.00000 0.02880 1.62311 D48 -0.01580 0.00288 0.00470 0.00000 0.00376 -0.01204 D49 -2.16050 0.00111 0.00697 0.00000 0.00657 -2.15393 D50 2.19199 -0.00389 -0.02213 0.00000 -0.02261 2.16939 D51 2.14291 0.00246 -0.00085 0.00000 -0.00130 2.14161 D52 -0.00179 0.00069 0.00142 0.00000 0.00151 -0.00028 D53 -1.93248 -0.00431 -0.02767 0.00000 -0.02767 -1.96015 D54 -2.17387 0.00129 0.01156 0.00000 0.01067 -2.16320 D55 1.96461 -0.00048 0.01383 0.00000 0.01348 1.97810 D56 0.03392 -0.00549 -0.01527 0.00000 -0.01569 0.01823 D57 0.45325 0.03111 0.05536 0.00000 0.05705 0.51030 D58 -1.67951 0.00654 0.01822 0.00000 0.01915 -1.66036 D59 2.51167 0.01145 0.03463 0.00000 0.03572 2.54739 Item Value Threshold Converged? Maximum Force 0.078833 0.000450 NO RMS Force 0.016800 0.000300 NO Maximum Displacement 0.956117 0.001800 NO RMS Displacement 0.196495 0.001200 NO Predicted change in Energy=-1.257223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214883 -1.294457 -4.578662 2 1 0 -0.584726 -2.012223 -4.571135 3 6 0 0.181922 0.083784 -4.640633 4 1 0 -0.645145 0.732265 -4.657296 5 8 0 1.464500 0.545420 -4.977998 6 8 0 1.515591 -1.750920 -4.843769 7 6 0 2.217341 -0.612174 -5.331462 8 1 0 2.281149 -0.677169 -6.428862 9 1 0 3.216180 -0.559619 -4.887083 10 6 0 0.970170 0.001703 -2.206372 11 6 0 -0.140560 0.659894 -2.550772 12 6 0 -0.203285 -2.005102 -2.518132 13 6 0 0.939744 -1.409198 -2.195092 14 1 0 1.894070 0.518924 -1.976511 15 1 0 -0.081691 1.746973 -2.570704 16 1 0 -0.214510 -3.093826 -2.514691 17 1 0 1.836581 -1.970294 -1.962645 18 6 0 -1.574232 -1.391622 -2.680775 19 1 0 -2.229767 -1.784623 -1.889706 20 1 0 -2.029674 -1.774658 -3.554182 21 6 0 -1.548338 0.139930 -2.710454 22 1 0 -2.192007 0.577741 -1.933297 23 1 0 -2.017397 0.509135 -3.609530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074532 0.000000 3 C 1.380027 2.232896 0.000000 4 H 2.203051 2.746506 1.051116 0.000000 5 O 2.259682 3.302485 1.404254 2.142047 0.000000 6 O 1.403739 2.133996 2.277296 3.296933 2.300827 7 C 2.245452 3.223323 2.259321 3.233550 1.425388 8 H 2.841434 3.666982 2.860694 3.699751 2.065587 9 H 3.105301 4.081270 3.111499 4.078186 2.073104 10 C 2.806822 3.473573 2.560020 3.024896 2.867386 11 C 2.838691 3.379255 2.191670 2.167323 2.912172 12 C 2.219383 2.088150 3.002805 3.502062 3.916326 13 C 2.493992 2.886733 2.963775 3.627698 3.440999 14 H 3.588761 4.391265 3.196615 3.698613 3.032187 15 H 3.656521 4.287928 2.668388 2.387672 3.103144 16 H 2.771657 2.352846 3.843695 4.406266 4.704367 17 H 3.151223 3.559313 3.758824 4.552355 3.944568 18 C 2.610047 2.222101 3.016942 3.046430 4.273553 19 H 3.667023 3.154050 4.107894 4.062672 5.349230 20 H 2.513601 1.782837 3.086315 3.068949 4.429365 21 C 2.942212 3.003739 2.592786 2.226389 3.792541 22 H 4.036855 4.031062 3.634447 3.136372 4.758287 23 H 3.029065 3.055238 2.465989 1.740884 3.741341 6 7 8 9 10 6 O 0.000000 7 C 1.423741 0.000000 8 H 2.061926 1.101174 0.000000 9 H 2.076794 1.094493 1.806982 0.000000 10 C 3.213259 3.420302 4.473138 3.542013 0.000000 11 C 3.716544 3.861359 4.763612 4.267700 1.336244 12 C 2.903055 3.964152 4.819712 4.403871 2.345518 13 C 2.732007 3.479126 4.501116 3.626398 1.411274 14 H 3.676494 3.555220 4.626436 3.373820 1.083487 15 H 4.466922 4.298012 5.132725 4.643483 2.070052 16 H 3.197069 4.472884 5.233477 4.880582 3.328787 17 H 2.907238 3.652177 4.670857 3.527837 2.167681 18 C 3.788752 4.691450 5.424257 5.339294 2.939454 19 H 4.770255 5.744309 6.494518 6.335870 3.678428 20 H 3.772600 4.748392 5.296364 5.547245 3.737795 21 C 4.184974 4.649266 5.399924 5.284667 2.572176 22 H 5.257357 5.692607 6.464831 6.266333 3.225796 23 H 4.371865 4.706951 5.275742 5.492240 3.339446 11 12 13 14 15 11 C 0.000000 12 C 2.665934 0.000000 13 C 2.361082 1.328898 0.000000 14 H 2.118812 3.326102 2.162445 0.000000 15 H 1.088853 3.754412 3.338537 2.400999 0.000000 16 H 3.754622 1.088787 2.066982 4.217547 4.842944 17 H 3.342584 2.114434 1.083133 2.489920 4.227005 18 C 2.506199 1.510730 2.560521 4.021851 3.477149 19 H 3.282904 2.133111 3.206245 4.724393 4.189290 20 H 3.240776 2.112392 3.286051 4.810959 4.142916 21 C 1.509205 2.539157 2.975894 3.540124 2.180176 22 H 2.143936 3.311817 3.718109 4.086729 2.495361 23 H 2.160143 3.286874 3.798068 4.238681 2.521579 16 17 18 19 20 16 H 0.000000 17 H 2.402926 0.000000 18 C 2.184931 3.533301 0.000000 19 H 2.483119 4.071239 1.099985 0.000000 20 H 2.472967 4.185594 1.056875 1.676489 0.000000 21 C 3.503512 4.058317 1.532058 2.200427 2.146907 22 H 4.210572 4.766851 2.195167 2.363068 2.861363 23 H 4.174973 4.869594 2.161448 2.874755 2.284496 21 22 23 21 C 0.000000 22 H 1.099983 0.000000 23 H 1.079197 1.686698 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.544533 0.547168 -0.895898 2 1 0 0.064014 1.155047 -1.539927 3 6 0 -0.611014 -0.824275 -0.757338 4 1 0 -0.046470 -1.572094 -1.233680 5 8 0 -1.787561 -1.145250 -0.061174 6 8 0 -1.652670 1.141892 -0.272344 7 6 0 -2.535976 0.064950 0.022619 8 1 0 -3.336446 0.044643 -0.733304 9 1 0 -2.954158 0.178041 1.027730 10 6 0 0.499649 -0.436959 1.516451 11 6 0 1.043164 -1.258261 0.613343 12 6 0 1.203107 1.370085 0.196908 13 6 0 0.578177 0.954387 1.293552 14 1 0 -0.028247 -0.810742 2.385678 15 1 0 0.949278 -2.326700 0.801028 16 1 0 1.251208 2.444839 0.029433 17 1 0 0.108891 1.642979 1.985497 18 6 0 2.061752 0.575103 -0.758622 19 1 0 3.095007 0.946608 -0.692779 20 1 0 1.802399 0.821728 -1.753055 21 6 0 1.969652 -0.937605 -0.534045 22 1 0 2.956032 -1.386783 -0.346282 23 1 0 1.676471 -1.438264 -1.444018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0265893 1.0884021 0.9920928 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 665.6280354005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.24D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998963 0.039873 -0.019461 0.010250 Ang= 5.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988809 -0.138590 0.045645 -0.031094 Ang= -17.16 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.442093180 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 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 -0.000456216 0.003324576 -0.035802258 2 1 0.007094816 0.001115181 -0.020928686 3 6 0.025348423 -0.032939131 -0.020127266 4 1 -0.005340105 0.013327708 -0.019624723 5 8 -0.005111290 -0.000621176 0.004262506 6 8 -0.006274576 0.008183278 0.002520760 7 6 -0.007255807 0.000486575 -0.003653376 8 1 0.001509912 0.000344501 -0.001607096 9 1 -0.001365632 -0.000257465 0.001030229 10 6 0.023302835 -0.014889946 0.037224436 11 6 -0.018758788 0.039335294 -0.009065882 12 6 -0.026795099 -0.031947421 -0.003354446 13 6 0.026608778 0.020733298 0.035910548 14 1 -0.000179587 0.003665936 -0.001629554 15 1 0.000164181 0.002584157 -0.001426272 16 1 -0.000686776 -0.002666546 -0.003896561 17 1 0.000188057 -0.002866167 -0.001837573 18 6 0.001895994 0.002165845 0.037177875 19 1 0.001834460 0.004304808 0.004872178 20 1 -0.012708037 -0.010504198 -0.024202015 21 6 -0.002703785 -0.003896130 0.029049527 22 1 0.002920974 -0.003864901 0.005506428 23 1 -0.003232733 0.004881924 -0.010398778 ------------------------------------------------------------------- Cartesian Forces: Max 0.039335294 RMS 0.015446366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045031091 RMS 0.010050121 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00432 0.00932 0.01312 0.01347 0.01515 Eigenvalues --- 0.01601 0.01701 0.01964 0.02022 0.02093 Eigenvalues --- 0.02353 0.02717 0.03272 0.03572 0.03983 Eigenvalues --- 0.04787 0.05091 0.05744 0.06986 0.07347 Eigenvalues --- 0.07520 0.07655 0.08255 0.10011 0.10381 Eigenvalues --- 0.11740 0.12028 0.14833 0.15453 0.15737 Eigenvalues --- 0.15779 0.15985 0.16026 0.16566 0.21161 Eigenvalues --- 0.21680 0.21968 0.23076 0.25423 0.29904 Eigenvalues --- 0.30911 0.31453 0.32791 0.33246 0.33747 Eigenvalues --- 0.33750 0.33862 0.34420 0.34540 0.34764 Eigenvalues --- 0.34965 0.35096 0.35097 0.35327 0.37885 Eigenvalues --- 0.39741 0.44766 0.46450 0.51432 0.53539 Eigenvalues --- 0.584041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.65890051D-02 EMin= 4.31830475D-03 Quartic linear search produced a step of -0.03955. Iteration 1 RMS(Cart)= 0.13227270 RMS(Int)= 0.00897017 Iteration 2 RMS(Cart)= 0.01097221 RMS(Int)= 0.00183564 Iteration 3 RMS(Cart)= 0.00009289 RMS(Int)= 0.00183451 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00183451 Iteration 1 RMS(Cart)= 0.00026708 RMS(Int)= 0.00005308 Iteration 2 RMS(Cart)= 0.00003928 RMS(Int)= 0.00005751 Iteration 3 RMS(Cart)= 0.00001167 RMS(Int)= 0.00006036 Iteration 4 RMS(Cart)= 0.00000372 RMS(Int)= 0.00006138 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00006172 Iteration 6 RMS(Cart)= 0.00000038 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 -0.01167 0.00002 -0.03304 -0.03252 1.99805 R2 2.60787 -0.00178 -0.00113 -0.01269 -0.01314 2.59473 R3 2.65268 -0.00915 -0.00033 -0.01777 -0.01829 2.63439 R4 4.19403 0.03969 0.00000 0.00000 0.00000 4.19402 R5 3.36907 0.00435 0.00166 0.01648 0.01705 3.38613 R6 1.98632 0.01260 0.00061 0.03290 0.03340 2.01973 R7 2.65366 -0.00895 -0.00033 -0.01661 -0.01686 2.63680 R8 4.14166 0.04503 0.00000 0.00000 0.00000 4.14166 R9 3.28979 -0.00075 0.00117 0.00576 0.00654 3.29633 R10 2.69359 -0.00529 0.00009 -0.01136 -0.01121 2.68239 R11 2.69048 -0.00295 0.00013 -0.00658 -0.00628 2.68420 R12 2.08092 0.00167 0.00006 0.00453 0.00459 2.08551 R13 2.06829 -0.00084 -0.00002 -0.00225 -0.00227 2.06602 R14 2.52514 0.03373 0.00005 0.05119 0.05139 2.57653 R15 2.66692 0.00511 0.00120 0.01963 0.02084 2.68776 R16 2.04749 0.00125 0.00009 0.00332 0.00341 2.05090 R17 2.05763 0.00261 0.00000 0.00582 0.00581 2.06345 R18 2.85198 0.01009 0.00003 0.02267 0.02216 2.87414 R19 2.51125 0.04438 0.00025 0.06978 0.06990 2.58115 R20 2.05751 0.00266 0.00000 0.00590 0.00590 2.06341 R21 2.85487 0.00779 0.00001 0.02055 0.02093 2.87580 R22 2.04682 0.00125 0.00010 0.00338 0.00348 2.05030 R23 2.07867 0.00087 -0.00001 0.00198 0.00197 2.08064 R24 1.99720 0.04167 0.00091 0.11000 0.10957 2.10678 R25 2.89517 0.00766 0.00064 0.02297 0.02288 2.91805 R26 2.07867 0.00064 -0.00001 0.00148 0.00147 2.08013 R27 2.03939 0.01422 0.00049 0.03135 0.03158 2.07097 A1 2.27793 0.00633 0.00048 0.01048 0.00945 2.28738 A2 2.06421 -0.00127 -0.00010 -0.00322 -0.00289 2.06132 A3 1.91602 -0.00512 0.00018 -0.01417 -0.01323 1.90279 A4 2.11542 -0.01433 -0.00142 -0.10849 -0.11456 2.00086 A5 2.25965 0.00252 0.00065 0.01829 0.01523 2.27488 A6 1.89367 0.00536 0.00041 0.01623 0.01571 1.90938 A7 2.10836 -0.00931 -0.00056 -0.05542 -0.05574 2.05262 A8 2.13130 -0.00626 -0.00050 -0.03218 -0.03729 2.09402 A9 1.84938 -0.00311 -0.00041 -0.01070 -0.01062 1.83876 A10 1.83519 0.00251 -0.00026 0.00674 0.00598 1.84117 A11 1.87999 -0.00023 -0.00004 -0.00266 -0.00277 1.87722 A12 1.90251 0.00140 0.00008 0.00953 0.00978 1.91229 A13 1.92019 -0.00137 -0.00005 -0.00850 -0.00883 1.91136 A14 1.89940 0.00154 0.00012 0.01319 0.01338 1.91278 A15 1.92745 -0.00130 -0.00014 -0.01179 -0.01209 1.91537 A16 1.93326 0.00001 0.00003 0.00061 0.00068 1.93393 A17 2.06755 -0.00220 0.00059 -0.00960 -0.01403 2.05352 A18 2.12744 -0.00253 -0.00031 -0.01240 -0.01257 2.11487 A19 2.08740 0.00453 -0.00026 0.01828 0.01849 2.10589 A20 2.03929 0.00364 0.00071 0.01357 0.01172 2.05101 A21 2.25614 -0.00897 -0.00114 -0.05139 -0.05946 2.19668 A22 1.97410 0.00373 0.00069 0.01363 0.01251 1.98661 A23 2.04485 0.00389 0.00065 0.01056 0.01061 2.05546 A24 2.24544 -0.00610 -0.00103 -0.03158 -0.03910 2.20635 A25 1.97909 0.00108 0.00064 0.00035 -0.00006 1.97903 A26 2.05432 0.00264 0.00078 0.01352 0.00881 2.06313 A27 2.09643 0.00112 -0.00038 0.00238 0.00201 2.09844 A28 2.13184 -0.00398 -0.00038 -0.01940 -0.01922 2.11262 A29 1.89473 -0.00028 -0.00003 0.00402 0.00431 1.89904 A30 1.91013 0.00706 -0.00026 0.05532 0.05607 1.96620 A31 1.97436 -0.00168 0.00047 -0.02271 -0.02564 1.94872 A32 1.78035 0.00163 0.00049 0.00027 0.00023 1.78058 A33 1.96185 0.00065 -0.00054 -0.00417 -0.00313 1.95872 A34 1.93219 -0.00676 -0.00014 -0.02790 -0.02744 1.90475 A35 1.74206 0.01537 0.00063 0.09106 0.08669 1.82874 A36 1.93706 0.01241 0.00093 0.04000 0.03573 1.97279 A37 1.91129 -0.00623 -0.00029 -0.01410 -0.01295 1.89834 A38 1.95596 -0.00465 -0.00074 -0.03770 -0.03763 1.91833 A39 1.95445 0.00020 -0.00044 0.00607 0.00752 1.96196 A40 1.92921 -0.00649 -0.00020 -0.02532 -0.02353 1.90568 A41 1.77021 0.00358 0.00066 0.02833 0.02852 1.79873 A42 1.77486 0.00115 -0.00065 -0.03755 -0.04334 1.73152 D1 -0.77749 -0.00677 -0.00073 -0.08308 -0.08135 -0.85884 D2 2.62947 -0.00555 -0.00427 -0.04466 -0.04626 2.58322 D3 0.04565 -0.00745 -0.00049 -0.08300 -0.08403 -0.03838 D4 -2.87152 0.00106 -0.00354 0.03189 0.02890 -2.84262 D5 2.93924 -0.00829 0.00280 -0.11795 -0.11581 2.82343 D6 0.02206 0.00021 -0.00025 -0.00305 -0.00287 0.01919 D7 2.73165 -0.00059 0.00287 -0.03356 -0.03134 2.70031 D8 -0.19644 -0.00118 -0.00002 -0.00596 -0.00654 -0.20297 D9 -0.69878 0.01076 0.00099 0.14455 0.14674 -0.55204 D10 0.75957 0.01073 0.00082 0.10137 0.10168 0.86125 D11 -2.63025 0.00315 0.00428 -0.01646 -0.01013 -2.64038 D12 0.16214 0.00076 0.00042 0.01030 0.01063 0.17277 D13 -2.77809 0.00682 -0.00243 0.10323 0.09796 -2.68013 D14 0.62216 0.01902 0.00095 0.09918 0.10050 0.72266 D15 -0.28429 -0.00100 -0.00039 -0.01223 -0.01283 -0.29712 D16 1.77393 0.00147 -0.00021 0.00716 0.00697 1.78090 D17 -2.38618 0.00152 -0.00016 0.00867 0.00846 -2.37772 D18 0.29472 0.00224 0.00026 0.01370 0.01439 0.30912 D19 -1.76550 -0.00013 0.00011 -0.00332 -0.00309 -1.76859 D20 2.39203 -0.00033 0.00008 -0.00520 -0.00488 2.38715 D21 -3.11999 0.00143 -0.00024 0.03749 0.03593 -3.08406 D22 0.21232 0.01192 -0.00243 0.20245 0.19779 0.41011 D23 -0.02126 -0.00389 0.00024 -0.06299 -0.06329 -0.08455 D24 -2.97214 0.00660 -0.00195 0.10197 0.09857 -2.87357 D25 -0.01051 0.00062 0.00009 0.00429 0.00246 -0.00805 D26 3.09451 -0.00604 0.00052 -0.10158 -0.10321 2.99130 D27 -3.11025 0.00599 -0.00037 0.10316 0.10192 -3.00833 D28 -0.00523 -0.00067 0.00006 -0.00272 -0.00374 -0.00898 D29 -0.18869 -0.01397 0.00218 -0.20804 -0.20611 -0.39480 D30 1.97796 -0.00956 0.00206 -0.18271 -0.18076 1.79720 D31 -2.35498 -0.01137 0.00229 -0.17711 -0.17376 -2.52873 D32 3.13785 -0.00386 0.00004 -0.04839 -0.04968 3.08817 D33 -0.97869 0.00055 -0.00008 -0.02306 -0.02432 -1.00301 D34 0.97156 -0.00125 0.00016 -0.01745 -0.01732 0.95424 D35 3.13285 -0.00468 0.00012 -0.05601 -0.05607 3.07678 D36 0.02862 0.00201 -0.00032 0.05165 0.05001 0.07864 D37 -0.19973 -0.01216 0.00228 -0.19697 -0.19542 -0.39515 D38 2.97923 -0.00548 0.00184 -0.08931 -0.08934 2.88989 D39 -1.98680 0.01019 -0.00193 0.19041 0.18803 -1.79877 D40 2.36671 0.00495 -0.00237 0.16091 0.15653 2.52325 D41 0.20342 0.00962 -0.00232 0.17176 0.16922 0.37264 D42 0.96971 0.00323 0.00017 0.05489 0.05507 1.02478 D43 -0.95996 -0.00201 -0.00026 0.02540 0.02357 -0.93639 D44 -3.12325 0.00266 -0.00022 0.03625 0.03626 -3.08699 D45 -0.56472 0.00457 0.00004 0.05095 0.05069 -0.51403 D46 -2.56915 0.00128 -0.00006 0.02427 0.02200 -2.54716 D47 1.62311 0.00273 0.00036 0.04185 0.03777 1.66089 D48 -0.01204 0.00247 0.00011 0.02214 0.02277 0.01073 D49 -2.15393 0.00139 0.00012 0.00700 0.00732 -2.14662 D50 2.16939 0.00073 -0.00032 -0.01610 -0.01767 2.15172 D51 2.14161 0.00131 0.00001 0.00663 0.00671 2.14832 D52 -0.00028 0.00022 0.00002 -0.00851 -0.00875 -0.00902 D53 -1.96015 -0.00043 -0.00042 -0.03161 -0.03373 -1.99387 D54 -2.16320 -0.00043 0.00021 -0.01258 -0.01119 -2.17439 D55 1.97810 -0.00151 0.00022 -0.02772 -0.02664 1.95145 D56 0.01823 -0.00217 -0.00021 -0.05082 -0.05162 -0.03340 D57 0.51030 0.01095 0.00077 0.03608 0.03581 0.54610 D58 -1.66036 0.00302 0.00024 0.03043 0.03322 -1.62714 D59 2.54739 0.00370 0.00048 0.01922 0.01987 2.56726 Item Value Threshold Converged? Maximum Force 0.044261 0.000450 NO RMS Force 0.008488 0.000300 NO Maximum Displacement 0.481015 0.001800 NO RMS Displacement 0.133130 0.001200 NO Predicted change in Energy=-3.482839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123713 -1.371346 -4.711190 2 1 0 -0.704793 -2.018188 -4.825678 3 6 0 0.190628 -0.006288 -4.579019 4 1 0 -0.584999 0.728933 -4.592116 5 8 0 1.491884 0.421801 -4.844407 6 8 0 1.387636 -1.858415 -5.040841 7 6 0 2.160979 -0.713747 -5.371383 8 1 0 2.236274 -0.622193 -6.468602 9 1 0 3.153164 -0.795314 -4.919497 10 6 0 0.955150 0.115470 -2.028966 11 6 0 -0.138805 0.743724 -2.546194 12 6 0 -0.105396 -1.956677 -2.582681 13 6 0 0.973072 -1.306504 -2.053695 14 1 0 1.836834 0.674984 -1.733282 15 1 0 -0.126400 1.835164 -2.576428 16 1 0 -0.058059 -3.045165 -2.654922 17 1 0 1.874797 -1.846238 -1.783979 18 6 0 -1.516250 -1.402913 -2.719534 19 1 0 -2.147148 -1.839710 -1.929952 20 1 0 -2.027413 -1.754086 -3.645977 21 6 0 -1.527825 0.140911 -2.689250 22 1 0 -2.171159 0.540191 -1.890270 23 1 0 -2.005084 0.515492 -3.601900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.057324 0.000000 3 C 1.373073 2.215934 0.000000 4 H 2.219826 2.759634 1.068793 0.000000 5 O 2.259429 3.283183 1.395335 2.114574 0.000000 6 O 1.394062 2.109522 2.253105 3.284359 2.291034 7 C 2.240256 3.195624 2.238442 3.198277 1.419458 8 H 2.848270 3.646626 2.852110 3.647783 2.069311 9 H 3.090757 4.048217 3.084657 4.050231 2.060790 10 C 3.177458 3.889667 2.664975 3.052562 2.882470 11 C 3.038034 3.625541 2.191671 2.094064 2.836294 12 C 2.219382 2.322520 2.806602 3.388267 3.650187 13 C 2.790680 3.317471 2.946191 3.607516 3.323293 14 H 3.998774 4.824516 3.357431 3.747148 3.140413 15 H 3.860243 4.499109 2.738946 2.344581 3.124127 16 H 2.657621 2.486991 3.605380 4.274834 4.383608 17 H 3.443891 3.991965 3.746210 4.535167 3.828426 18 C 2.580149 2.339416 2.884732 2.986397 4.110175 19 H 3.620975 3.239980 3.980476 4.015639 5.181798 20 H 2.430743 1.791861 2.974066 3.023429 4.307687 21 C 3.017075 3.146969 2.558510 2.203541 3.720517 22 H 4.108284 4.160787 3.620227 3.138710 4.707316 23 H 3.053270 3.099665 2.459302 1.744342 3.712330 6 7 8 9 10 6 O 0.000000 7 C 1.420416 0.000000 8 H 2.070491 1.103604 0.000000 9 H 2.064461 1.093291 1.808421 0.000000 10 C 3.626935 3.648751 4.679295 3.743791 0.000000 11 C 3.914641 3.923636 4.784560 4.340307 1.363439 12 C 2.877734 3.802393 4.729128 4.174648 2.392729 13 C 3.065862 3.573449 4.642776 3.636886 1.422303 14 H 4.190445 3.907611 4.926000 3.747861 1.085289 15 H 4.691286 4.420500 5.173959 4.812996 2.103999 16 H 3.031669 4.211745 5.067436 4.527923 3.377578 17 H 3.293118 3.772785 4.855373 3.545439 2.180383 18 C 3.745464 4.585768 5.361574 5.197349 2.981642 19 H 4.708787 5.627717 6.426203 6.174257 3.668349 20 H 3.690405 4.647791 5.237119 5.420284 3.873712 21 C 4.245845 4.640211 5.388346 5.268983 2.569395 22 H 5.323948 5.697186 6.460474 6.269625 3.158073 23 H 4.383667 4.690222 5.244180 5.482864 3.375962 11 12 13 14 15 11 C 0.000000 12 C 2.700855 0.000000 13 C 2.383750 1.365886 0.000000 14 H 2.137452 3.379257 2.185188 0.000000 15 H 1.091929 3.791905 3.369298 2.431296 0.000000 16 H 3.791309 1.091909 2.108945 4.275459 4.881439 17 H 3.368007 2.138056 1.084974 2.522018 4.264445 18 C 2.556453 1.521806 2.578635 4.066143 3.526656 19 H 3.329764 2.146739 3.167869 4.715345 4.243354 20 H 3.318948 2.205854 3.426164 4.948857 4.200059 21 C 1.520929 2.536640 2.958620 3.538367 2.201639 22 H 2.145256 3.313784 3.650093 4.013330 2.515711 23 H 2.156293 3.280128 3.819165 4.275220 2.514474 16 17 18 19 20 16 H 0.000000 17 H 2.435549 0.000000 18 C 2.197154 3.545560 0.000000 19 H 2.518531 4.024599 1.101028 0.000000 20 H 2.554884 4.324670 1.114857 1.722327 0.000000 21 C 3.508913 4.043033 1.544165 2.209740 2.180809 22 H 4.231390 4.698521 2.211841 2.380353 2.892555 23 H 4.167247 4.892451 2.167442 2.891810 2.270115 21 22 23 21 C 0.000000 22 H 1.100760 0.000000 23 H 1.095908 1.719845 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.699397 0.887682 -0.720533 2 1 0 -0.260875 1.715978 -1.209979 3 6 0 -0.562262 -0.461859 -0.933291 4 1 0 0.001503 -0.992323 -1.670242 5 8 0 -1.613471 -1.138007 -0.313017 6 8 0 -1.829861 1.111418 0.063941 7 6 0 -2.524850 -0.127090 0.089841 8 1 0 -3.372292 -0.090778 -0.616180 9 1 0 -2.873841 -0.333568 1.105152 10 6 0 0.789971 -1.083772 1.277315 11 6 0 1.194786 -1.373091 0.007911 12 6 0 0.975309 1.229636 0.695124 13 6 0 0.670143 0.287407 1.635720 14 1 0 0.442266 -1.863385 1.947506 15 1 0 1.233008 -2.425158 -0.281920 16 1 0 0.821771 2.278451 0.957191 17 1 0 0.220595 0.567246 2.582697 18 6 0 1.868807 1.035439 -0.521364 19 1 0 2.847147 1.499010 -0.320825 20 1 0 1.516799 1.610893 -1.408973 21 6 0 1.996058 -0.455482 -0.902684 22 1 0 3.042383 -0.797024 -0.917644 23 1 0 1.676812 -0.589847 -1.942417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9314587 1.0743536 0.9979906 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.5536359241 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.59D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978484 -0.200154 -0.023551 -0.044200 Ang= -23.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.462315959 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0087 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 0.025573442 0.010015043 0.003005675 2 1 -0.006046596 -0.007881963 -0.012391553 3 6 0.006565724 0.012627020 -0.023073591 4 1 0.002781381 0.001097401 -0.021678076 5 8 -0.002368871 -0.005004748 -0.000885274 6 8 -0.001364570 0.000615020 -0.003127510 7 6 0.000440950 0.000340107 -0.002755815 8 1 0.000668722 -0.000140828 -0.000443599 9 1 0.000085098 -0.000538239 -0.000133562 10 6 0.001265316 -0.017227606 0.012518462 11 6 -0.011410608 0.008988148 0.004604853 12 6 -0.011722964 -0.020026313 -0.007431074 13 6 0.001239956 0.012979646 0.013142026 14 1 0.000201588 0.000892272 -0.001480380 15 1 0.000652618 -0.000468337 -0.004672318 16 1 0.001217087 0.000654848 -0.001015465 17 1 -0.000203179 -0.001696344 -0.000671707 18 6 -0.009156384 -0.002698656 0.011424101 19 1 0.002001514 0.005321499 0.004213495 20 1 0.006729118 0.000481392 0.009910885 21 6 -0.006565201 0.003572164 0.017159238 22 1 0.001440043 -0.004772418 0.003102527 23 1 -0.002024186 0.002870893 0.000678661 ------------------------------------------------------------------- Cartesian Forces: Max 0.025573442 RMS 0.008297287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022343925 RMS 0.006725523 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.02D-02 DEPred=-3.48D-02 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 7.04D-01 DXNew= 5.0454D-01 2.1114D+00 Trust test= 5.81D-01 RLast= 7.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.01057 0.01366 0.01433 0.01527 Eigenvalues --- 0.01692 0.01932 0.01995 0.02079 0.02153 Eigenvalues --- 0.02363 0.02730 0.03384 0.03812 0.04162 Eigenvalues --- 0.04849 0.05434 0.05892 0.06904 0.07398 Eigenvalues --- 0.07520 0.07654 0.08590 0.10006 0.11733 Eigenvalues --- 0.11914 0.12241 0.14851 0.15047 0.15261 Eigenvalues --- 0.15590 0.15814 0.15907 0.18250 0.20707 Eigenvalues --- 0.20803 0.22702 0.23223 0.25369 0.29619 Eigenvalues --- 0.30956 0.31242 0.32820 0.33246 0.33725 Eigenvalues --- 0.33750 0.33812 0.34261 0.34424 0.34959 Eigenvalues --- 0.34965 0.35096 0.35097 0.37544 0.39679 Eigenvalues --- 0.43594 0.44727 0.46897 0.50173 0.52472 Eigenvalues --- 0.531021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.73476699D-02 EMin= 4.39955567D-03 Quartic linear search produced a step of -0.09256. Iteration 1 RMS(Cart)= 0.10242143 RMS(Int)= 0.00602607 Iteration 2 RMS(Cart)= 0.00778190 RMS(Int)= 0.00162752 Iteration 3 RMS(Cart)= 0.00008137 RMS(Int)= 0.00162679 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00162679 Iteration 1 RMS(Cart)= 0.00071647 RMS(Int)= 0.00026761 Iteration 2 RMS(Cart)= 0.00021799 RMS(Int)= 0.00029458 Iteration 3 RMS(Cart)= 0.00006637 RMS(Int)= 0.00031212 Iteration 4 RMS(Cart)= 0.00002021 RMS(Int)= 0.00031814 Iteration 5 RMS(Cart)= 0.00000615 RMS(Int)= 0.00032004 Iteration 6 RMS(Cart)= 0.00000187 RMS(Int)= 0.00032062 Iteration 7 RMS(Cart)= 0.00000057 RMS(Int)= 0.00032079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99805 0.02154 0.00301 0.02899 0.03016 2.02822 R2 2.59473 0.00588 0.00122 -0.01053 -0.00886 2.58588 R3 2.63439 -0.00117 0.00169 -0.01683 -0.01509 2.61931 R4 4.19402 0.02234 0.00000 0.00000 0.00000 4.19403 R5 3.38613 0.00992 -0.00158 0.18376 0.18048 3.56661 R6 2.01973 0.00031 -0.00309 0.02278 0.02197 2.04170 R7 2.63680 -0.00141 0.00156 -0.01860 -0.01727 2.61953 R8 4.14166 0.02088 0.00000 0.00000 0.00000 4.14166 R9 3.29633 0.01876 -0.00060 0.19572 0.19636 3.49269 R10 2.68239 0.00181 0.00104 -0.00467 -0.00347 2.67892 R11 2.68420 0.00003 0.00058 -0.00300 -0.00214 2.68206 R12 2.08551 0.00047 -0.00043 0.00470 0.00428 2.08979 R13 2.06602 0.00006 0.00021 -0.00157 -0.00136 2.06466 R14 2.57653 0.01169 -0.00476 0.05284 0.04669 2.62321 R15 2.68776 -0.00683 -0.00193 0.01467 0.01227 2.70004 R16 2.05090 0.00022 -0.00032 0.00379 0.00348 2.05437 R17 2.06345 -0.00033 -0.00054 0.00350 0.00296 2.06641 R18 2.87414 -0.00684 -0.00205 0.00206 -0.00010 2.87404 R19 2.58115 0.00581 -0.00647 0.05657 0.05105 2.63219 R20 2.06341 -0.00053 -0.00055 0.00319 0.00264 2.06605 R21 2.87580 -0.00771 -0.00194 -0.00531 -0.00677 2.86903 R22 2.05030 0.00051 -0.00032 0.00448 0.00416 2.05446 R23 2.08064 -0.00024 -0.00018 0.00075 0.00057 2.08121 R24 2.10678 -0.01465 -0.01014 0.04437 0.03435 2.14113 R25 2.91805 0.00182 -0.00212 0.02975 0.02745 2.94550 R26 2.08013 -0.00032 -0.00014 0.00019 0.00005 2.08019 R27 2.07097 0.01391 -0.00292 0.06151 0.05803 2.12900 A1 2.28738 -0.00603 -0.00087 -0.00283 -0.00829 2.27909 A2 2.06132 0.00070 0.00027 -0.01823 -0.01777 2.04355 A3 1.90279 0.00307 0.00122 -0.00456 -0.00409 1.89870 A4 2.00086 0.01204 0.01060 -0.00855 -0.00245 1.99841 A5 2.27488 -0.00107 -0.00141 -0.00600 -0.00805 2.26683 A6 1.90938 -0.00473 -0.00145 0.00858 0.00779 1.91717 A7 2.05262 0.00607 0.00516 -0.00738 -0.00140 2.05122 A8 2.09402 -0.00631 0.00345 -0.07897 -0.08078 2.01324 A9 1.83876 0.00312 0.00098 -0.00576 -0.00539 1.83337 A10 1.84117 -0.00090 -0.00055 0.00340 0.00306 1.84423 A11 1.87722 -0.00038 0.00026 -0.00423 -0.00385 1.87338 A12 1.91229 -0.00015 -0.00091 0.00823 0.00722 1.91951 A13 1.91136 0.00113 0.00082 -0.00239 -0.00159 1.90977 A14 1.91278 0.00049 -0.00124 0.01145 0.01024 1.92302 A15 1.91537 -0.00070 0.00112 -0.01163 -0.01064 1.90473 A16 1.93393 -0.00039 -0.00006 -0.00148 -0.00152 1.93241 A17 2.05352 0.00435 0.00130 0.01043 0.00753 2.06105 A18 2.11487 -0.00309 0.00116 -0.02543 -0.02338 2.09149 A19 2.10589 -0.00170 -0.00171 0.00341 0.00221 2.10811 A20 2.05101 0.00328 -0.00108 0.02459 0.02428 2.07529 A21 2.19668 -0.00536 0.00550 -0.06917 -0.06532 2.13136 A22 1.98661 0.00163 -0.00116 0.02041 0.01907 2.00568 A23 2.05546 0.00294 -0.00098 0.02481 0.02281 2.07827 A24 2.20635 -0.01004 0.00362 -0.07651 -0.07467 2.13168 A25 1.97903 0.00564 0.00001 0.02533 0.02493 2.00396 A26 2.06313 0.00092 -0.00082 0.00843 0.00598 2.06910 A27 2.09844 0.00109 -0.00019 0.00455 0.00400 2.10244 A28 2.11262 -0.00228 0.00178 -0.02433 -0.02289 2.08973 A29 1.89904 -0.00186 -0.00040 0.01816 0.02073 1.91977 A30 1.96620 -0.01376 -0.00519 -0.09025 -0.09590 1.87031 A31 1.94872 0.01070 0.00237 0.02314 0.02041 1.96913 A32 1.78058 0.00579 -0.00002 0.07035 0.06972 1.85030 A33 1.95872 -0.00228 0.00029 -0.00372 -0.00317 1.95556 A34 1.90475 0.00047 0.00254 -0.01620 -0.01212 1.89263 A35 1.82874 -0.00318 -0.00802 -0.01506 -0.02476 1.80398 A36 1.97279 -0.00430 -0.00331 0.00706 0.00392 1.97672 A37 1.89834 0.00459 0.00120 0.00806 0.00717 1.90551 A38 1.91833 -0.00001 0.00348 -0.02131 -0.01598 1.90235 A39 1.96196 -0.00212 -0.00070 -0.01254 -0.01122 1.95075 A40 1.90568 -0.00037 0.00218 -0.01242 -0.01403 1.89165 A41 1.79873 0.00288 -0.00264 0.03258 0.03184 1.83057 A42 1.73152 0.02045 0.00401 0.08579 0.08610 1.81762 D1 -0.85884 -0.00303 0.00753 -0.09569 -0.08839 -0.94723 D2 2.58322 0.00681 0.00428 0.02433 0.02795 2.61117 D3 -0.03838 0.00935 0.00778 0.07043 0.07938 0.04100 D4 -2.84262 0.00735 -0.00268 0.08821 0.08481 -2.75781 D5 2.82343 0.00003 0.01072 -0.04320 -0.03142 2.79201 D6 0.01919 -0.00196 0.00027 -0.02542 -0.02599 -0.00680 D7 2.70031 -0.00747 0.00290 -0.07988 -0.07690 2.62341 D8 -0.20297 0.00178 0.00060 0.01443 0.01556 -0.18741 D9 -0.55204 -0.01827 -0.01358 -0.06294 -0.07893 -0.63097 D10 0.86125 -0.00117 -0.00941 0.10545 0.09142 0.95267 D11 -2.64038 -0.00085 0.00094 0.08896 0.08693 -2.55345 D12 0.17277 0.00140 -0.00098 0.02530 0.02496 0.19773 D13 -2.68013 0.00092 -0.00907 0.04072 0.03139 -2.64874 D14 0.72266 -0.02217 -0.00930 -0.15577 -0.16736 0.55530 D15 -0.29712 -0.00064 0.00119 -0.01453 -0.01350 -0.31062 D16 1.78090 -0.00036 -0.00065 0.00134 0.00062 1.78152 D17 -2.37772 -0.00021 -0.00078 0.00323 0.00232 -2.37540 D18 0.30912 -0.00135 -0.00133 0.00120 -0.00027 0.30885 D19 -1.76859 -0.00122 0.00029 -0.01261 -0.01246 -1.78105 D20 2.38715 -0.00060 0.00045 -0.01068 -0.01026 2.37689 D21 -3.08406 0.00431 -0.00333 0.06161 0.05942 -3.02463 D22 0.41011 0.00540 -0.01831 0.14032 0.12255 0.53266 D23 -0.08455 0.00072 0.00586 -0.02999 -0.02317 -0.10772 D24 -2.87357 0.00181 -0.00912 0.04872 0.03995 -2.83362 D25 -0.00805 -0.00017 -0.00023 0.00254 0.00195 -0.00610 D26 2.99130 -0.00246 0.00955 -0.08866 -0.07976 2.91154 D27 -3.00833 0.00353 -0.00943 0.09612 0.08755 -2.92078 D28 -0.00898 0.00123 0.00035 0.00491 0.00584 -0.00314 D29 -0.39480 -0.00210 0.01908 -0.13056 -0.11100 -0.50580 D30 1.79720 -0.00445 0.01673 -0.13566 -0.11730 1.67990 D31 -2.52873 0.00138 0.01608 -0.10387 -0.08421 -2.61294 D32 3.08817 -0.00140 0.00460 -0.05591 -0.05196 3.03621 D33 -1.00301 -0.00375 0.00225 -0.06101 -0.05827 -1.06128 D34 0.95424 0.00208 0.00160 -0.02922 -0.02517 0.92907 D35 3.07678 -0.00016 0.00519 -0.05480 -0.04855 3.02823 D36 0.07864 0.00186 -0.00463 0.03469 0.03028 0.10892 D37 -0.39515 -0.00444 0.01809 -0.14842 -0.12984 -0.52499 D38 2.88989 -0.00242 0.00827 -0.05893 -0.05101 2.83888 D39 -1.79877 0.00393 -0.01740 0.11976 0.10282 -1.69595 D40 2.52325 0.00546 -0.01449 0.07257 0.06017 2.58341 D41 0.37264 0.00702 -0.01566 0.14384 0.12890 0.50154 D42 1.02478 -0.00047 -0.00510 0.03057 0.02537 1.05015 D43 -0.93639 0.00106 -0.00218 -0.01662 -0.01728 -0.95367 D44 -3.08699 0.00262 -0.00336 0.05465 0.05145 -3.03554 D45 -0.51403 -0.01053 -0.00469 0.00073 -0.00423 -0.51826 D46 -2.54716 -0.00552 -0.00204 -0.02058 -0.02096 -2.56811 D47 1.66089 -0.00609 -0.00350 -0.04543 -0.04869 1.61219 D48 0.01073 -0.00308 -0.00211 -0.00729 -0.01138 -0.00065 D49 -2.14662 -0.00420 -0.00068 -0.01371 -0.01518 -2.16179 D50 2.15172 -0.00630 0.00164 -0.03887 -0.03918 2.11254 D51 2.14832 0.00071 -0.00062 0.03074 0.02913 2.17745 D52 -0.00902 -0.00042 0.00081 0.02432 0.02533 0.01631 D53 -1.99387 -0.00252 0.00312 -0.00084 0.00133 -1.99255 D54 -2.17439 0.00675 0.00104 0.10431 0.10484 -2.06955 D55 1.95145 0.00562 0.00247 0.09790 0.10104 2.05250 D56 -0.03340 0.00352 0.00478 0.07273 0.07704 0.04364 D57 0.54610 -0.00983 -0.00331 -0.03784 -0.03585 0.51026 D58 -1.62714 -0.00416 -0.00307 -0.02398 -0.02113 -1.64827 D59 2.56726 -0.00307 -0.00184 -0.02105 -0.01834 2.54891 Item Value Threshold Converged? Maximum Force 0.023460 0.000450 NO RMS Force 0.006167 0.000300 NO Maximum Displacement 0.398190 0.001800 NO RMS Displacement 0.103702 0.001200 NO Predicted change in Energy=-1.980175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200343 -1.322309 -4.647196 2 1 0 -0.595007 -2.034394 -4.758077 3 6 0 0.182319 0.045438 -4.684968 4 1 0 -0.649899 0.724281 -4.802829 5 8 0 1.447599 0.524593 -4.986667 6 8 0 1.483841 -1.759930 -4.934126 7 6 0 2.185010 -0.615220 -5.394965 8 1 0 2.267711 -0.636725 -6.497527 9 1 0 3.175055 -0.591864 -4.933468 10 6 0 0.943012 0.035169 -2.002659 11 6 0 -0.103859 0.709542 -2.616034 12 6 0 -0.177157 -2.037384 -2.580358 13 6 0 0.906303 -1.393079 -1.987779 14 1 0 1.851677 0.571184 -1.740243 15 1 0 -0.036832 1.794629 -2.733637 16 1 0 -0.163474 -3.126958 -2.669592 17 1 0 1.790397 -1.964324 -1.715733 18 6 0 -1.559132 -1.410978 -2.632980 19 1 0 -2.179015 -1.796563 -1.808361 20 1 0 -2.052163 -1.768704 -3.588346 21 6 0 -1.516370 0.146989 -2.653693 22 1 0 -2.101133 0.582446 -1.828973 23 1 0 -2.028427 0.504044 -3.591550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 C 1.368387 2.221549 0.000000 4 H 2.221635 2.759584 1.080419 0.000000 5 O 2.254314 3.282210 1.386198 2.114987 0.000000 6 O 1.386077 2.104266 2.239507 3.277406 2.285414 7 C 2.235629 3.185620 2.225160 3.190861 1.417623 8 H 2.857929 3.629644 2.845975 3.638239 2.074594 9 H 3.076429 4.040423 3.069914 4.047169 2.057525 10 C 3.063965 3.773714 2.788106 3.294418 3.065689 11 C 2.889044 3.515502 2.191670 2.253985 2.839213 12 C 2.219383 2.217446 2.982742 3.576263 3.872193 13 C 2.752433 3.215551 3.141386 3.850907 3.600527 14 H 3.842213 4.677887 3.425576 3.957368 3.271807 15 H 3.665141 4.367074 2.629713 2.408953 2.982059 16 H 2.701859 2.396181 3.774309 4.429374 4.614999 17 H 3.396164 3.866641 3.929556 4.765900 4.124467 18 C 2.675945 2.415413 3.060140 3.177150 4.280971 19 H 3.734334 3.356556 4.152558 4.202344 5.351797 20 H 2.528678 1.887370 3.080033 3.107457 4.411671 21 C 3.013303 3.167929 2.649893 2.388059 3.790840 22 H 4.106978 4.206652 3.695841 3.312102 4.750566 23 H 3.068773 3.139928 2.508641 1.848254 3.745601 6 7 8 9 10 6 O 0.000000 7 C 1.419285 0.000000 8 H 2.078525 1.105869 0.000000 9 H 2.055379 1.092572 1.808747 0.000000 10 C 3.479708 3.670600 4.733931 3.736954 0.000000 11 C 3.740672 3.836192 4.743708 4.220833 1.388145 12 C 2.894152 3.940101 4.825292 4.343268 2.425694 13 C 3.024745 3.721434 4.771093 3.803454 1.428797 14 H 3.971181 3.856898 4.925838 3.647012 1.087128 15 H 4.448537 4.222158 5.038776 4.566270 2.142457 16 H 3.116171 4.387694 5.173490 4.764201 3.415869 17 H 3.239414 3.938597 4.985569 3.762279 2.190515 18 C 3.831021 4.720211 5.493534 5.326886 2.957933 19 H 4.815419 5.770964 6.565583 6.315351 3.624921 20 H 3.783454 4.748477 5.329730 5.524320 3.839197 21 C 4.223503 4.668592 5.450554 5.268087 2.546549 22 H 5.289682 5.702783 6.509115 6.233382 3.097822 23 H 4.389090 4.717850 5.310636 5.484340 3.402039 11 12 13 14 15 11 C 0.000000 12 C 2.748135 0.000000 13 C 2.415812 1.392898 0.000000 14 H 2.147155 3.409778 2.193932 0.000000 15 H 1.093497 3.837643 3.406947 2.459698 0.000000 16 H 3.837337 1.093308 2.148401 4.312862 4.923633 17 H 3.398279 2.150391 1.087176 2.536366 4.301699 18 C 2.571908 1.518225 2.548524 4.044696 3.550133 19 H 3.352488 2.159030 3.116758 4.675185 4.282726 20 H 3.298936 2.145664 3.384587 4.912284 4.182036 21 C 1.520879 2.563270 2.946964 3.515406 2.215884 22 H 2.150517 3.336132 3.601749 3.953822 2.559129 23 H 2.167446 3.302812 3.844971 4.299658 2.523505 16 17 18 19 20 16 H 0.000000 17 H 2.465598 0.000000 18 C 2.212191 3.516656 0.000000 19 H 2.563997 3.974035 1.101330 0.000000 20 H 2.501221 4.279043 1.133037 1.784717 0.000000 21 C 3.542501 4.033871 1.558692 2.220604 2.197847 22 H 4.268589 4.652189 2.216739 2.380373 2.936954 23 H 4.184763 4.918836 2.192352 2.914659 2.272875 21 22 23 21 C 0.000000 22 H 1.100788 0.000000 23 H 1.126617 1.765818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.649593 0.637445 -0.868023 2 1 0 -0.175689 1.288670 -1.577433 3 6 0 -0.701387 -0.728727 -0.809948 4 1 0 -0.244466 -1.467235 -1.452704 5 8 0 -1.790558 -1.126499 -0.050325 6 8 0 -1.715967 1.155524 -0.149936 7 6 0 -2.559275 0.050091 0.135055 8 1 0 -3.427499 0.046029 -0.549866 9 1 0 -2.887890 0.109209 1.175358 10 6 0 0.763202 -0.589101 1.558389 11 6 0 0.999768 -1.352244 0.423225 12 6 0 1.148071 1.382715 0.199047 13 6 0 0.836659 0.832919 1.440381 14 1 0 0.329193 -1.052524 2.440841 15 1 0 0.839164 -2.432876 0.469883 16 1 0 1.101803 2.467601 0.071754 17 1 0 0.455569 1.472144 2.232916 18 6 0 2.025566 0.659859 -0.807178 19 1 0 3.062196 1.024353 -0.733215 20 1 0 1.663372 0.954931 -1.839418 21 6 0 1.940297 -0.891251 -0.679482 22 1 0 2.931620 -1.342992 -0.521543 23 1 0 1.584986 -1.309752 -1.663289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9309175 1.0451775 0.9690820 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.7003268452 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985974 0.162067 -0.009039 0.038824 Ang= 19.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.476824838 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001093708 -0.017268709 -0.003991559 2 1 -0.000123335 0.000952599 -0.014051171 3 6 -0.003778739 0.018676720 0.006184753 4 1 0.004640631 -0.003168465 -0.012878919 5 8 0.002041589 -0.001261619 -0.004647413 6 8 0.003768296 -0.000745726 -0.002459547 7 6 0.004140728 -0.000668491 -0.001465602 8 1 -0.000444786 -0.000430954 0.000956192 9 1 0.000994956 0.000230319 -0.000603516 10 6 -0.005809115 -0.012655857 0.001337370 11 6 -0.001111438 -0.002909278 0.004653562 12 6 0.005450578 0.008369067 0.010688373 13 6 -0.007031486 0.010499371 0.000408228 14 1 0.000050753 -0.001475087 0.000168226 15 1 0.000708686 -0.002760764 -0.000214114 16 1 0.001819014 0.002650991 -0.001443522 17 1 0.000042553 0.001038745 0.000159268 18 6 -0.006177681 -0.004371316 -0.013680230 19 1 0.001745766 0.003077352 -0.000962310 20 1 0.002015430 0.003811026 0.020028376 21 6 -0.009134912 0.004656271 -0.005675793 22 1 0.001209563 -0.003864892 0.000656244 23 1 0.003889241 -0.002381301 0.016833104 ------------------------------------------------------------------- Cartesian Forces: Max 0.020028376 RMS 0.006531756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019319204 RMS 0.004119113 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.45D-02 DEPred=-1.98D-02 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 6.15D-01 DXNew= 8.4853D-01 1.8446D+00 Trust test= 7.33D-01 RLast= 6.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.01142 0.01399 0.01534 0.01538 Eigenvalues --- 0.01736 0.02033 0.02124 0.02167 0.02246 Eigenvalues --- 0.02358 0.02546 0.03604 0.04013 0.04233 Eigenvalues --- 0.05249 0.05614 0.06005 0.07080 0.07312 Eigenvalues --- 0.07486 0.07674 0.08865 0.10006 0.11702 Eigenvalues --- 0.11967 0.13722 0.14226 0.14728 0.14836 Eigenvalues --- 0.15561 0.15656 0.15779 0.19576 0.20190 Eigenvalues --- 0.21019 0.22939 0.23665 0.25249 0.29349 Eigenvalues --- 0.30966 0.32644 0.32933 0.33244 0.33496 Eigenvalues --- 0.33747 0.33751 0.34419 0.34698 0.34965 Eigenvalues --- 0.35092 0.35096 0.35193 0.37664 0.39601 Eigenvalues --- 0.39948 0.44709 0.46795 0.50213 0.52427 Eigenvalues --- 0.532051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.36358089D-02 EMin= 4.55658125D-03 Quartic linear search produced a step of 0.01935. Iteration 1 RMS(Cart)= 0.05905153 RMS(Int)= 0.00367652 Iteration 2 RMS(Cart)= 0.00446656 RMS(Int)= 0.00119913 Iteration 3 RMS(Cart)= 0.00002639 RMS(Int)= 0.00119906 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00119906 Iteration 1 RMS(Cart)= 0.00019470 RMS(Int)= 0.00006678 Iteration 2 RMS(Cart)= 0.00005511 RMS(Int)= 0.00007346 Iteration 3 RMS(Cart)= 0.00001683 RMS(Int)= 0.00007782 Iteration 4 RMS(Cart)= 0.00000516 RMS(Int)= 0.00007932 Iteration 5 RMS(Cart)= 0.00000158 RMS(Int)= 0.00007980 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.00007995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00025 0.00058 0.01573 0.01611 2.04432 R2 2.58588 0.01513 -0.00017 0.03835 0.03763 2.62351 R3 2.61931 0.00544 -0.00029 0.00962 0.00919 2.62849 R4 4.19403 0.00944 0.00000 0.00000 0.00000 4.19402 R5 3.56661 0.00806 0.00349 0.19912 0.20265 3.76926 R6 2.04170 -0.00028 0.00043 0.00036 0.00002 2.04172 R7 2.61953 0.00457 -0.00033 0.00888 0.00880 2.62833 R8 4.14166 0.01091 0.00000 0.00000 0.00000 4.14166 R9 3.49269 0.00827 0.00380 0.22850 0.23198 3.72467 R10 2.67892 0.00362 -0.00007 0.00723 0.00725 2.68617 R11 2.68206 0.00202 -0.00004 0.00133 0.00094 2.68300 R12 2.08979 -0.00098 0.00008 -0.00230 -0.00222 2.08757 R13 2.06466 0.00065 -0.00003 0.00184 0.00182 2.06648 R14 2.62321 -0.00531 0.00090 0.00131 0.00252 2.62573 R15 2.70004 -0.01932 0.00024 -0.06091 -0.06070 2.63934 R16 2.05437 -0.00064 0.00007 -0.00163 -0.00156 2.05282 R17 2.06641 -0.00267 0.00006 -0.00624 -0.00618 2.06023 R18 2.87404 -0.00526 0.00000 -0.01799 -0.01777 2.85628 R19 2.63219 -0.00968 0.00099 -0.00796 -0.00730 2.62489 R20 2.06605 -0.00250 0.00005 -0.00594 -0.00589 2.06016 R21 2.86903 -0.00149 -0.00013 -0.00978 -0.01007 2.85896 R22 2.05446 -0.00047 0.00008 -0.00101 -0.00093 2.05353 R23 2.08121 -0.00278 0.00001 -0.00723 -0.00722 2.07399 R24 2.14113 -0.01257 0.00066 -0.04457 -0.04382 2.09731 R25 2.94550 -0.00538 0.00053 -0.01166 -0.01039 2.93511 R26 2.08019 -0.00168 0.00000 -0.00451 -0.00451 2.07568 R27 2.12900 -0.01434 0.00112 -0.02974 -0.02860 2.10040 A1 2.27909 -0.00283 -0.00016 -0.04652 -0.04927 2.22982 A2 2.04355 0.00342 -0.00034 0.02219 0.02233 2.06588 A3 1.89870 -0.00119 -0.00008 0.00506 0.00585 1.90455 A4 1.99841 -0.00416 -0.00005 -0.01331 -0.01954 1.97887 A5 2.26683 -0.00244 -0.00016 -0.04646 -0.05091 2.21591 A6 1.91717 -0.00398 0.00015 -0.02059 -0.02144 1.89573 A7 2.05122 0.00456 -0.00003 0.02768 0.02442 2.07564 A8 2.01324 0.00117 -0.00156 -0.01858 -0.02334 1.98991 A9 1.83337 0.00336 -0.00010 0.02045 0.02061 1.85397 A10 1.84423 0.00167 0.00006 0.00319 0.00264 1.84687 A11 1.87338 0.00071 -0.00007 -0.00064 -0.00080 1.87257 A12 1.91951 -0.00046 0.00014 -0.00333 -0.00344 1.91607 A13 1.90977 0.00046 -0.00003 0.00756 0.00774 1.91751 A14 1.92302 -0.00141 0.00020 -0.01018 -0.01031 1.91271 A15 1.90473 0.00103 -0.00021 0.01022 0.01033 1.91506 A16 1.93241 -0.00028 -0.00003 -0.00332 -0.00334 1.92907 A17 2.06105 0.00119 0.00015 -0.00503 -0.00554 2.05551 A18 2.09149 0.00082 -0.00045 0.00331 0.00276 2.09425 A19 2.10811 -0.00217 0.00004 -0.00641 -0.00648 2.10162 A20 2.07529 -0.00143 0.00047 -0.00691 -0.00652 2.06878 A21 2.13136 0.00028 -0.00126 -0.00754 -0.00970 2.12166 A22 2.00568 0.00041 0.00037 -0.00005 0.00027 2.00595 A23 2.07827 -0.00273 0.00044 -0.01083 -0.01017 2.06810 A24 2.13168 0.00240 -0.00144 -0.00783 -0.00980 2.12188 A25 2.00396 0.00006 0.00048 0.00773 0.00804 2.01200 A26 2.06910 0.00022 0.00012 -0.01226 -0.01350 2.05561 A27 2.10244 -0.00140 0.00008 0.00070 0.00092 2.10336 A28 2.08973 0.00089 -0.00044 0.00311 0.00281 2.09254 A29 1.91977 0.00169 0.00040 0.00189 0.00187 1.92164 A30 1.87031 0.00401 -0.00186 0.00276 0.00115 1.87145 A31 1.96913 -0.00406 0.00040 -0.01004 -0.01030 1.95883 A32 1.85030 -0.00136 0.00135 0.00552 0.00744 1.85774 A33 1.95556 -0.00065 -0.00006 -0.01493 -0.01440 1.94116 A34 1.89263 0.00075 -0.00023 0.01698 0.01624 1.90887 A35 1.80398 0.01006 -0.00048 0.03135 0.02760 1.83158 A36 1.97672 -0.00168 0.00008 -0.02083 -0.02223 1.95449 A37 1.90551 0.00111 0.00014 0.02238 0.02348 1.92899 A38 1.90235 -0.00126 -0.00031 -0.04470 -0.04509 1.85726 A39 1.95075 -0.00051 -0.00022 -0.00356 -0.00361 1.94713 A40 1.89165 0.00189 -0.00027 0.01451 0.01395 1.90560 A41 1.83057 0.00059 0.00062 0.03483 0.03528 1.86585 A42 1.81762 0.00350 0.00167 0.01435 0.01548 1.83310 D1 -0.94723 -0.00167 -0.00171 -0.12942 -0.12751 -1.07474 D2 2.61117 0.00030 0.00054 -0.07071 -0.06894 2.54224 D3 0.04100 -0.00323 0.00154 -0.04600 -0.04388 -0.00288 D4 -2.75781 0.00235 0.00164 0.08347 0.08183 -2.67598 D5 2.79201 -0.00417 -0.00061 -0.09663 -0.09364 2.69837 D6 -0.00680 0.00141 -0.00050 0.03284 0.03207 0.02527 D7 2.62341 -0.00233 -0.00149 -0.07340 -0.07529 2.54812 D8 -0.18741 -0.00012 0.00030 -0.01360 -0.01305 -0.20046 D9 -0.63097 0.00869 -0.00153 0.17310 0.17358 -0.45739 D10 0.95267 0.00242 0.00177 0.11675 0.11609 1.06876 D11 -2.55345 -0.00500 0.00168 -0.03003 -0.03022 -2.58366 D12 0.19773 -0.00211 0.00048 -0.03738 -0.03703 0.16070 D13 -2.64874 0.00399 0.00061 0.08910 0.09274 -2.55600 D14 0.55530 0.00144 -0.00324 -0.06395 -0.06869 0.48661 D15 -0.31062 0.00138 -0.00026 0.02638 0.02687 -0.28374 D16 1.78152 -0.00016 0.00001 0.01181 0.01206 1.79359 D17 -2.37540 -0.00050 0.00004 0.01044 0.01071 -2.36469 D18 0.30885 -0.00097 -0.00001 -0.01065 -0.01120 0.29765 D19 -1.78105 -0.00004 -0.00024 -0.00044 -0.00079 -1.78184 D20 2.37689 0.00054 -0.00020 0.00354 0.00328 2.38017 D21 -3.02463 0.00056 0.00115 0.03417 0.03531 -2.98932 D22 0.53266 0.00255 0.00237 0.07474 0.07722 0.60988 D23 -0.10772 -0.00056 -0.00045 -0.00659 -0.00707 -0.11479 D24 -2.83362 0.00142 0.00077 0.03398 0.03484 -2.79878 D25 -0.00610 0.00031 0.00004 0.00220 0.00259 -0.00351 D26 2.91154 -0.00100 -0.00154 -0.04001 -0.04147 2.87007 D27 -2.92078 0.00104 0.00169 0.04207 0.04391 -2.87687 D28 -0.00314 -0.00027 0.00011 -0.00014 -0.00015 -0.00329 D29 -0.50580 -0.00235 -0.00215 -0.07277 -0.07470 -0.58050 D30 1.67990 -0.00338 -0.00227 -0.07535 -0.07783 1.60206 D31 -2.61294 -0.00277 -0.00163 -0.04605 -0.04851 -2.66144 D32 3.03621 -0.00004 -0.00101 -0.03226 -0.03280 3.00342 D33 -1.06128 -0.00107 -0.00113 -0.03484 -0.03593 -1.09721 D34 0.92907 -0.00045 -0.00049 -0.00554 -0.00660 0.92247 D35 3.02823 -0.00193 -0.00094 -0.04196 -0.04345 2.98478 D36 0.10892 -0.00032 0.00059 0.00024 0.00056 0.10948 D37 -0.52499 -0.00270 -0.00251 -0.07123 -0.07378 -0.59877 D38 2.83888 -0.00110 -0.00099 -0.02904 -0.02977 2.80911 D39 -1.69595 0.00343 0.00199 0.08861 0.09017 -1.60579 D40 2.58341 0.00200 0.00116 0.07965 0.07979 2.66320 D41 0.50154 0.00084 0.00249 0.06279 0.06511 0.56664 D42 1.05015 0.00205 0.00049 0.05661 0.05693 1.10709 D43 -0.95367 0.00062 -0.00033 0.04765 0.04656 -0.90711 D44 -3.03554 -0.00055 0.00100 0.03079 0.03187 -3.00367 D45 -0.51826 0.00431 -0.00008 -0.02178 -0.02318 -0.54144 D46 -2.56811 0.00110 -0.00041 -0.02803 -0.02963 -2.59775 D47 1.61219 0.00222 -0.00094 -0.02247 -0.02551 1.58669 D48 -0.00065 0.00177 -0.00022 0.00754 0.00764 0.00699 D49 -2.16179 0.00197 -0.00029 -0.00347 -0.00372 -2.16552 D50 2.11254 0.00041 -0.00076 -0.05234 -0.05330 2.05924 D51 2.17745 0.00033 0.00056 -0.00967 -0.00888 2.16857 D52 0.01631 0.00053 0.00049 -0.02068 -0.02024 -0.00393 D53 -1.99255 -0.00103 0.00003 -0.06955 -0.06982 -2.06236 D54 -2.06955 -0.00124 0.00203 -0.00099 0.00185 -2.06770 D55 2.05250 -0.00104 0.00196 -0.01201 -0.00952 2.04298 D56 0.04364 -0.00260 0.00149 -0.06088 -0.05909 -0.01545 D57 0.51026 0.00114 -0.00069 0.00684 0.00578 0.51604 D58 -1.64827 0.00280 -0.00041 0.05135 0.05173 -1.59654 D59 2.54891 0.00214 -0.00035 0.02978 0.02892 2.57783 Item Value Threshold Converged? Maximum Force 0.019347 0.000450 NO RMS Force 0.003934 0.000300 NO Maximum Displacement 0.206984 0.001800 NO RMS Displacement 0.060072 0.001200 NO Predicted change in Energy=-8.762580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226181 -1.328964 -4.683948 2 1 0 -0.620559 -1.976739 -4.867608 3 6 0 0.245628 0.059021 -4.661610 4 1 0 -0.590088 0.723215 -4.828214 5 8 0 1.524927 0.490598 -4.995694 6 8 0 1.497303 -1.797466 -4.999325 7 6 0 2.231284 -0.662479 -5.433904 8 1 0 2.297151 -0.663966 -6.536633 9 1 0 3.230583 -0.677087 -4.990053 10 6 0 0.885563 0.047434 -1.964409 11 6 0 -0.159865 0.700624 -2.605560 12 6 0 -0.175123 -1.990795 -2.603902 13 6 0 0.878610 -1.349226 -1.965585 14 1 0 1.788387 0.592667 -1.704245 15 1 0 -0.095394 1.780754 -2.738819 16 1 0 -0.119174 -3.070673 -2.742631 17 1 0 1.776197 -1.905669 -1.709480 18 6 0 -1.572516 -1.411013 -2.603649 19 1 0 -2.145380 -1.807822 -1.755770 20 1 0 -2.079004 -1.773690 -3.522182 21 6 0 -1.564367 0.142149 -2.598956 22 1 0 -2.135488 0.546275 -1.752203 23 1 0 -2.054059 0.512736 -3.525383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081809 0.000000 3 C 1.388301 2.221944 0.000000 4 H 2.213266 2.700413 1.080431 0.000000 5 O 2.257152 3.272196 1.390854 2.134349 0.000000 6 O 1.390938 2.129513 2.264351 3.277241 2.288234 7 C 2.242114 3.190765 2.249407 3.201116 1.421462 8 H 2.857198 3.608608 2.871788 3.630305 2.074571 9 H 3.089510 4.066372 3.091873 4.072414 2.067070 10 C 3.118518 3.846329 2.772101 3.291747 3.129516 11 C 2.930522 3.535163 2.191671 2.264021 2.931787 12 C 2.219382 2.307158 2.934781 3.533497 3.842934 13 C 2.795634 3.326112 3.106827 3.827104 3.603364 14 H 3.874505 4.734104 3.378001 3.928532 3.303553 15 H 3.682023 4.350437 2.603419 2.393467 3.063238 16 H 2.630881 2.442050 3.689247 4.354882 4.523495 17 H 3.403322 3.965257 3.862346 4.715594 4.074853 18 C 2.751307 2.520274 3.114780 3.235550 4.351110 19 H 3.798398 3.469459 4.200705 4.273755 5.408418 20 H 2.619420 1.994608 3.171914 3.187024 4.504060 21 C 3.117279 3.244572 2.745457 2.501289 3.925494 22 H 4.205845 4.285599 3.791013 3.446942 4.891009 23 H 3.151766 3.170801 2.604886 1.971010 3.869295 6 7 8 9 10 6 O 0.000000 7 C 1.419783 0.000000 8 H 2.070724 1.104696 0.000000 9 H 2.063879 1.093533 1.806482 0.000000 10 C 3.603970 3.788448 4.837759 3.895969 0.000000 11 C 3.836244 3.946540 4.832429 4.367955 1.389479 12 C 2.927872 3.945140 4.831044 4.361006 2.385033 13 C 3.128462 3.785576 4.834906 3.889852 1.396678 14 H 4.081056 3.960039 5.018959 3.806408 1.086304 15 H 4.522194 4.318137 5.111196 4.708626 2.136910 16 H 3.053968 4.308945 5.101502 4.690526 3.367153 17 H 3.303418 3.952715 5.011450 3.792995 2.161673 18 C 3.913106 4.799953 5.567834 5.413255 2.928796 19 H 4.877488 5.830580 6.625793 6.374960 3.559791 20 H 3.869430 4.844384 5.428548 5.616840 3.812060 21 C 4.347149 4.805343 5.573728 5.420335 2.532543 22 H 5.406856 5.838211 6.633532 6.385530 3.069303 23 H 4.485723 4.836088 5.420819 5.611450 3.360732 11 12 13 14 15 11 C 0.000000 12 C 2.691462 0.000000 13 C 2.385347 1.389033 0.000000 14 H 2.149351 3.367347 2.160310 0.000000 15 H 1.090227 3.774803 3.367989 2.455713 0.000000 16 H 3.774006 1.090190 2.136060 4.258766 4.851487 17 H 3.368094 2.148229 1.086684 2.498371 4.260529 18 C 2.540590 1.512896 2.533567 4.014889 3.519594 19 H 3.310092 2.152839 3.065754 4.608635 4.248141 20 H 3.262747 2.124884 3.369071 4.884798 4.145170 21 C 1.511477 2.545481 2.931466 3.499204 2.205101 22 H 2.157574 3.317400 3.566965 3.924442 2.580568 23 H 2.114083 3.263004 3.807941 4.252919 2.462300 16 17 18 19 20 16 H 0.000000 17 H 2.452971 0.000000 18 C 2.210428 3.501157 0.000000 19 H 2.583447 3.923070 1.097509 0.000000 20 H 2.476045 4.262145 1.109850 1.767987 0.000000 21 C 3.525827 4.017972 1.553191 2.202482 2.188067 22 H 4.257791 4.616831 2.207459 2.354120 2.918604 23 H 4.146963 4.880271 2.186844 2.919736 2.286564 21 22 23 21 C 0.000000 22 H 1.098402 0.000000 23 H 1.111485 1.775366 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.713293 0.686153 -0.821982 2 1 0 -0.281345 1.341251 -1.566683 3 6 0 -0.703651 -0.701979 -0.802546 4 1 0 -0.260630 -1.358920 -1.537047 5 8 0 -1.810588 -1.143706 -0.085578 6 8 0 -1.804945 1.144512 -0.091975 7 6 0 -2.615520 0.004102 0.149313 8 1 0 -3.474684 0.006722 -0.545081 9 1 0 -2.960997 0.009693 1.186824 10 6 0 0.857971 -0.699847 1.487842 11 6 0 1.091623 -1.343311 0.278706 12 6 0 1.091028 1.348136 0.287912 13 6 0 0.855506 0.696823 1.491960 14 1 0 0.444298 -1.252991 2.326270 15 1 0 0.954577 -2.423737 0.228773 16 1 0 0.945969 2.427720 0.243536 17 1 0 0.437409 1.245364 2.331709 18 6 0 2.035431 0.780037 -0.748534 19 1 0 3.046133 1.180318 -0.597593 20 1 0 1.696411 1.148328 -1.739087 21 6 0 2.040391 -0.773145 -0.750524 22 1 0 3.052688 -1.173782 -0.604816 23 1 0 1.687518 -1.138219 -1.739262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9708205 1.0073032 0.9364806 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.4701770154 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999168 -0.038287 -0.004032 -0.013461 Ang= -4.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.484577199 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004632309 -0.007607669 0.009320641 2 1 0.004331347 0.001200869 -0.010450197 3 6 -0.004565469 0.003826872 0.005428384 4 1 0.004274018 0.000125056 -0.012833284 5 8 -0.000276114 0.002384282 0.001420294 6 8 -0.001539971 -0.000186783 -0.000259536 7 6 -0.001614886 -0.000119916 -0.001760081 8 1 0.000250927 0.000581485 0.000497015 9 1 -0.000301946 0.000230196 0.000578033 10 6 0.001752908 0.002094952 0.002909148 11 6 0.004903290 0.004325365 0.001381442 12 6 0.003301607 -0.003546487 -0.000507551 13 6 0.000824052 -0.002586420 0.001910540 14 1 0.000276562 0.000191923 0.000915568 15 1 0.000423773 -0.000082072 0.000809847 16 1 -0.000105344 0.000245573 0.000614406 17 1 0.000075586 0.000099980 0.001068179 18 6 -0.001859253 -0.001800905 -0.008426179 19 1 0.000759271 0.000791694 0.000461759 20 1 -0.002618864 0.000783999 0.008853172 21 6 -0.001192866 0.000979106 -0.011534393 22 1 0.001354777 -0.000971264 -0.000417732 23 1 -0.003821096 -0.000959835 0.010020524 ------------------------------------------------------------------- Cartesian Forces: Max 0.012833284 RMS 0.003953838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010327126 RMS 0.002463946 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.75D-03 DEPred=-8.76D-03 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 1.4270D+00 1.6541D+00 Trust test= 8.85D-01 RLast= 5.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00436 0.00881 0.01390 0.01521 0.01546 Eigenvalues --- 0.01745 0.02058 0.02199 0.02248 0.02355 Eigenvalues --- 0.02494 0.02860 0.03683 0.04129 0.04453 Eigenvalues --- 0.05475 0.05693 0.06150 0.07088 0.07247 Eigenvalues --- 0.07588 0.07639 0.09981 0.10101 0.11711 Eigenvalues --- 0.11985 0.13792 0.13986 0.14521 0.15294 Eigenvalues --- 0.15385 0.15700 0.15988 0.19397 0.19941 Eigenvalues --- 0.20996 0.23002 0.23526 0.25494 0.28906 Eigenvalues --- 0.29896 0.32187 0.33059 0.33252 0.33722 Eigenvalues --- 0.33745 0.34414 0.34478 0.34902 0.34965 Eigenvalues --- 0.35082 0.35096 0.36127 0.38599 0.39459 Eigenvalues --- 0.39763 0.44760 0.46477 0.50923 0.52157 Eigenvalues --- 0.539941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00427356D-02 EMin= 4.35753644D-03 Quartic linear search produced a step of 0.16833. Iteration 1 RMS(Cart)= 0.06543387 RMS(Int)= 0.00620512 Iteration 2 RMS(Cart)= 0.01046368 RMS(Int)= 0.00300081 Iteration 3 RMS(Cart)= 0.00012449 RMS(Int)= 0.00299959 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00299959 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00299959 Iteration 1 RMS(Cart)= 0.00031511 RMS(Int)= 0.00003889 Iteration 2 RMS(Cart)= 0.00002340 RMS(Int)= 0.00004062 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00004135 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00004159 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00004167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04432 -0.00401 0.00271 -0.00502 -0.00323 2.04109 R2 2.62351 0.00605 0.00633 0.02653 0.02918 2.65269 R3 2.62849 -0.00162 0.00155 0.00151 0.00259 2.63108 R4 4.19402 0.00024 0.00000 0.00000 0.00000 4.19403 R5 3.76926 0.00079 0.03411 0.11664 0.15236 3.92162 R6 2.04172 -0.00398 0.00000 -0.01214 -0.01366 2.02805 R7 2.62833 -0.00127 0.00148 0.00083 0.00181 2.63014 R8 4.14166 0.00052 0.00000 0.00000 0.00000 4.14166 R9 3.72467 0.00098 0.03905 0.12016 0.15974 3.88440 R10 2.68617 -0.00055 0.00122 0.00279 0.00522 2.69139 R11 2.68300 0.00082 0.00016 0.00361 0.00499 2.68800 R12 2.08757 -0.00048 -0.00037 -0.00245 -0.00283 2.08475 R13 2.06648 -0.00005 0.00031 0.00079 0.00110 2.06758 R14 2.62573 0.00329 0.00042 0.00913 0.00905 2.63478 R15 2.63934 0.00346 -0.01022 -0.02295 -0.03426 2.60508 R16 2.05282 0.00055 -0.00026 0.00075 0.00049 2.05331 R17 2.06023 -0.00016 -0.00104 -0.00379 -0.00483 2.05540 R18 2.85628 0.00760 -0.00299 0.01405 0.01153 2.86781 R19 2.62489 0.00305 -0.00123 0.00306 0.00133 2.62622 R20 2.06016 -0.00033 -0.00099 -0.00408 -0.00507 2.05509 R21 2.85896 0.00507 -0.00170 0.01036 0.00896 2.86791 R22 2.05353 0.00026 -0.00016 0.00034 0.00018 2.05372 R23 2.07399 -0.00033 -0.00122 -0.00498 -0.00619 2.06780 R24 2.09731 -0.00317 -0.00738 -0.02920 -0.03518 2.06213 R25 2.93511 0.00218 -0.00175 0.00581 0.00732 2.94242 R26 2.07568 -0.00138 -0.00076 -0.00641 -0.00717 2.06851 R27 2.10040 -0.00224 -0.00481 -0.02012 -0.02339 2.07701 A1 2.22982 0.00144 -0.00829 -0.04121 -0.05833 2.17149 A2 2.06588 -0.00093 0.00376 0.01140 0.01885 2.08472 A3 1.90455 -0.00169 0.00098 -0.00336 -0.00110 1.90345 A4 1.97887 -0.00828 -0.00329 -0.09574 -0.10957 1.86929 A5 2.21591 0.00250 -0.00857 -0.03150 -0.04958 2.16634 A6 1.89573 0.00072 -0.00361 -0.00184 -0.00389 1.89184 A7 2.07564 -0.00362 0.00411 0.00469 0.01220 2.08784 A8 1.98991 -0.01033 -0.00393 -0.10907 -0.12634 1.86357 A9 1.85397 -0.00094 0.00347 0.00142 0.00300 1.85697 A10 1.84687 0.00037 0.00044 0.00332 0.00200 1.84886 A11 1.87257 0.00154 -0.00013 0.00545 0.00608 1.87866 A12 1.91607 -0.00066 -0.00058 -0.00466 -0.00585 1.91022 A13 1.91751 -0.00090 0.00130 -0.00169 -0.00019 1.91732 A14 1.91271 0.00046 -0.00174 0.00053 -0.00179 1.91092 A15 1.91506 -0.00062 0.00174 0.00154 0.00346 1.91852 A16 1.92907 0.00021 -0.00056 -0.00099 -0.00154 1.92753 A17 2.05551 0.00037 -0.00093 0.00220 0.00039 2.05590 A18 2.09425 0.00007 0.00046 0.00365 0.00451 2.09876 A19 2.10162 -0.00032 -0.00109 -0.00412 -0.00500 2.09663 A20 2.06878 -0.00004 -0.00110 -0.00999 -0.01227 2.05651 A21 2.12166 -0.00199 -0.00163 -0.01987 -0.02097 2.10069 A22 2.00595 0.00142 0.00005 0.00501 0.00322 2.00917 A23 2.06810 0.00023 -0.00171 -0.00886 -0.01149 2.05661 A24 2.12188 -0.00179 -0.00165 -0.01623 -0.01753 2.10435 A25 2.01200 0.00079 0.00135 0.00381 0.00381 2.01581 A26 2.05561 0.00132 -0.00227 -0.00017 -0.00334 2.05227 A27 2.10336 -0.00099 0.00015 -0.00254 -0.00213 2.10122 A28 2.09254 -0.00009 0.00047 0.00456 0.00538 2.09792 A29 1.92164 -0.00216 0.00031 -0.02069 -0.02173 1.89991 A30 1.87145 0.00402 0.00019 0.04246 0.04136 1.91282 A31 1.95883 0.00078 -0.00173 -0.00407 -0.00727 1.95156 A32 1.85774 -0.00123 0.00125 -0.01049 -0.00889 1.84885 A33 1.94116 -0.00030 -0.00242 -0.02378 -0.02528 1.91587 A34 1.90887 -0.00105 0.00273 0.01923 0.02291 1.93177 A35 1.83158 0.00061 0.00465 -0.00064 0.00339 1.83497 A36 1.95449 0.00051 -0.00374 -0.00634 -0.01202 1.94247 A37 1.92899 -0.00229 0.00395 -0.02521 -0.02310 1.90589 A38 1.85726 0.00584 -0.00759 0.06017 0.05185 1.90910 A39 1.94713 -0.00065 -0.00061 -0.02978 -0.02923 1.91791 A40 1.90560 -0.00153 0.00235 0.02005 0.02283 1.92842 A41 1.86585 -0.00169 0.00594 -0.01406 -0.00782 1.85803 A42 1.83310 0.00223 0.00261 0.01874 0.01956 1.85266 D1 -1.07474 -0.00599 -0.02146 -0.16835 -0.18050 -1.25524 D2 2.54224 -0.00230 -0.01160 -0.07900 -0.08489 2.45735 D3 -0.00288 0.00041 -0.00739 0.00161 -0.00553 -0.00841 D4 -2.67598 0.00242 0.01377 0.06425 0.07200 -2.60398 D5 2.69837 -0.00293 -0.01576 -0.07673 -0.08643 2.61195 D6 0.02527 -0.00092 0.00540 -0.01409 -0.00889 0.01638 D7 2.54812 -0.00143 -0.01267 -0.06509 -0.08014 2.46798 D8 -0.20046 0.00084 -0.00220 0.01962 0.01809 -0.18237 D9 -0.45739 -0.00130 0.02922 0.10671 0.13191 -0.32548 D10 1.06876 0.00599 0.01954 0.20716 0.21629 1.28505 D11 -2.58366 0.00503 -0.00509 0.13599 0.12443 -2.45924 D12 0.16070 0.00067 -0.00623 0.00262 -0.00399 0.15671 D13 -2.55600 0.00070 0.01561 0.07052 0.08843 -2.46757 D14 0.48661 -0.00156 -0.01156 -0.19732 -0.20379 0.28282 D15 -0.28374 -0.00037 0.00452 0.00849 0.01393 -0.26981 D16 1.79359 0.00072 0.00203 0.00972 0.01207 1.80566 D17 -2.36469 -0.00002 0.00180 0.00438 0.00627 -2.35842 D18 0.29765 0.00012 -0.00189 -0.01648 -0.01936 0.27829 D19 -1.78184 -0.00024 -0.00013 -0.01437 -0.01488 -1.79672 D20 2.38017 -0.00040 0.00055 -0.01446 -0.01403 2.36614 D21 -2.98932 -0.00075 0.00594 -0.01853 -0.01156 -3.00088 D22 0.60988 0.00040 0.01300 0.04186 0.05550 0.66538 D23 -0.11479 -0.00027 -0.00119 -0.01204 -0.01277 -0.12756 D24 -2.79878 0.00088 0.00586 0.04836 0.05430 -2.74448 D25 -0.00351 -0.00038 0.00044 0.00047 0.00095 -0.00256 D26 2.87007 0.00064 -0.00698 0.00883 0.00142 2.87149 D27 -2.87687 -0.00092 0.00739 -0.00730 0.00064 -2.87623 D28 -0.00329 0.00010 -0.00002 0.00106 0.00111 -0.00218 D29 -0.58050 0.00015 -0.01257 -0.03849 -0.05102 -0.63151 D30 1.60206 -0.00205 -0.01310 -0.10119 -0.11318 1.48889 D31 -2.66144 -0.00194 -0.00816 -0.09706 -0.10587 -2.76731 D32 3.00342 0.00159 -0.00552 0.02327 0.01790 3.02131 D33 -1.09721 -0.00061 -0.00605 -0.03943 -0.04426 -1.14147 D34 0.92247 -0.00051 -0.00111 -0.03530 -0.03695 0.88551 D35 2.98478 0.00119 -0.00731 0.01136 0.00328 2.98806 D36 0.10948 0.00033 0.00009 0.00418 0.00400 0.11348 D37 -0.59877 -0.00058 -0.01242 -0.04247 -0.05539 -0.65416 D38 2.80911 -0.00144 -0.00501 -0.04965 -0.05467 2.75444 D39 -1.60579 0.00227 0.01518 0.08631 0.10072 -1.50506 D40 2.66320 0.00262 0.01343 0.08597 0.10021 2.76341 D41 0.56664 0.00083 0.01096 0.03697 0.04799 0.61463 D42 1.10709 0.00045 0.00958 0.03129 0.03989 1.14697 D43 -0.90711 0.00080 0.00784 0.03095 0.03937 -0.86774 D44 -3.00367 -0.00099 0.00537 -0.01805 -0.01285 -3.01652 D45 -0.54144 -0.00188 -0.00390 -0.06370 -0.07318 -0.61462 D46 -2.59775 -0.00075 -0.00499 -0.05552 -0.06386 -2.66161 D47 1.58669 0.00089 -0.00429 -0.03160 -0.04087 1.54582 D48 0.00699 -0.00071 0.00129 0.00253 0.00386 0.01084 D49 -2.16552 0.00241 -0.00063 0.06320 0.06298 -2.10254 D50 2.05924 0.00584 -0.00897 0.08584 0.07622 2.13545 D51 2.16857 -0.00318 -0.00150 -0.04549 -0.04728 2.12129 D52 -0.00393 -0.00006 -0.00341 0.01518 0.01185 0.00791 D53 -2.06236 0.00337 -0.01175 0.03781 0.02508 -2.03728 D54 -2.06770 -0.00552 0.00031 -0.06065 -0.05945 -2.12716 D55 2.04298 -0.00241 -0.00160 0.00002 -0.00033 2.04265 D56 -0.01545 0.00103 -0.00995 0.02266 0.01291 -0.00254 D57 0.51604 0.00077 0.00097 0.07959 0.08764 0.60368 D58 -1.59654 -0.00240 0.00871 0.04097 0.05604 -1.54050 D59 2.57783 0.00022 0.00487 0.07365 0.08304 2.66087 Item Value Threshold Converged? Maximum Force 0.010340 0.000450 NO RMS Force 0.002483 0.000300 NO Maximum Displacement 0.368014 0.001800 NO RMS Displacement 0.072089 0.001200 NO Predicted change in Energy=-6.380768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165231 -1.335898 -4.720205 2 1 0 -0.675657 -1.951794 -5.003396 3 6 0 0.158640 0.067812 -4.727354 4 1 0 -0.683070 0.664386 -5.022958 5 8 0 1.448120 0.511655 -5.005532 6 8 0 1.458620 -1.785781 -4.971729 7 6 0 2.198518 -0.640484 -5.376873 8 1 0 2.330098 -0.655828 -6.472091 9 1 0 3.170847 -0.628191 -4.875365 10 6 0 0.905764 0.021344 -1.934279 11 6 0 -0.099399 0.681991 -2.639384 12 6 0 -0.137841 -1.989935 -2.621147 13 6 0 0.886151 -1.357046 -1.926700 14 1 0 1.800340 0.555752 -1.626449 15 1 0 -0.011523 1.759471 -2.759167 16 1 0 -0.078051 -3.069046 -2.742044 17 1 0 1.763622 -1.917689 -1.615546 18 6 0 -1.539598 -1.408358 -2.628891 19 1 0 -2.077750 -1.770832 -1.747783 20 1 0 -2.088534 -1.787879 -3.492270 21 6 0 -1.520119 0.148583 -2.630599 22 1 0 -2.041792 0.528475 -1.746455 23 1 0 -2.061819 0.539176 -3.503546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080101 0.000000 3 C 1.403744 2.202512 0.000000 4 H 2.193721 2.616264 1.073200 0.000000 5 O 2.267304 3.252540 1.391811 2.136727 0.000000 6 O 1.392306 2.140959 2.277164 3.254655 2.297708 7 C 2.247013 3.181179 2.254919 3.183000 1.424225 8 H 2.866749 3.587640 2.878020 3.594738 2.071642 9 H 3.091707 4.069879 3.095112 4.067582 2.069778 10 C 3.186201 3.976637 2.891647 3.532398 3.157080 11 C 2.910622 3.585728 2.191670 2.454060 2.832399 12 C 2.219383 2.442501 2.959447 3.620965 3.802435 13 C 2.885107 3.501289 3.225392 4.016896 3.645142 14 H 3.977845 4.880791 3.542439 4.208967 3.397677 15 H 3.668545 4.387610 2.600851 2.602871 2.955294 16 H 2.641232 2.592122 3.719859 4.416688 4.502665 17 H 3.540091 4.174778 4.025112 4.925837 4.182494 18 C 2.699127 2.584567 3.076790 3.280467 4.273328 19 H 3.749056 3.549313 4.154503 4.313026 5.315490 20 H 2.606063 2.075232 3.165250 3.214333 4.481711 21 C 3.067661 3.279461 2.687217 2.586520 3.818713 22 H 4.146085 4.315753 3.733613 3.549658 4.775076 23 H 3.155299 3.221169 2.578823 2.055539 3.817904 6 7 8 9 10 6 O 0.000000 7 C 1.422426 0.000000 8 H 2.070593 1.103201 0.000000 9 H 2.069063 1.094115 1.804760 0.000000 10 C 3.577352 3.736400 4.804064 3.768618 0.000000 11 C 3.735927 3.810933 4.730948 4.172613 1.394267 12 C 2.848789 3.856633 4.764487 4.228860 2.367729 13 C 3.127896 3.760248 4.820505 3.800749 1.378550 14 H 4.097615 3.956667 5.022830 3.719605 1.086562 15 H 4.430075 4.182876 5.010257 4.506296 2.131418 16 H 2.996602 4.245351 5.053321 4.589572 3.342287 17 H 3.372594 3.995994 5.049675 3.777500 2.144145 18 C 3.823696 4.702611 5.505546 5.276704 2.916562 19 H 4.785391 5.721403 6.556786 6.215720 3.485403 20 H 3.843319 4.821520 5.448411 5.560478 3.829679 21 C 4.253885 4.689660 5.498028 5.258090 2.527046 22 H 5.292547 5.703212 6.545811 6.188664 2.996756 23 H 4.467044 4.801190 5.434081 5.534025 3.396660 11 12 13 14 15 11 C 0.000000 12 C 2.672264 0.000000 13 C 2.374215 1.389734 0.000000 14 H 2.156614 3.350595 2.141189 0.000000 15 H 1.087673 3.754070 3.348357 2.452517 0.000000 16 H 3.752502 1.087507 2.127302 4.232265 4.829005 17 H 3.358188 2.152211 1.086781 2.473737 4.240343 18 C 2.538472 1.517635 2.525859 4.002226 3.519534 19 H 3.274930 2.138695 2.997988 4.524080 4.213695 20 H 3.283950 2.145900 3.389007 4.908893 4.175536 21 C 1.517579 2.546378 2.924470 3.492786 2.210735 22 H 2.143310 3.276050 3.487195 3.844103 2.581264 23 H 2.149015 3.297988 3.843518 4.294187 2.499386 16 17 18 19 20 16 H 0.000000 17 H 2.446708 0.000000 18 C 2.215132 3.492499 0.000000 19 H 2.583158 3.846451 1.094233 0.000000 20 H 2.499253 4.286962 1.091233 1.744604 0.000000 21 C 3.527763 4.010332 1.557064 2.185057 2.194415 22 H 4.217776 4.525708 2.186827 2.299589 2.900957 23 H 4.187420 4.922878 2.197868 2.901568 2.327236 21 22 23 21 C 0.000000 22 H 1.094610 0.000000 23 H 1.099108 1.757238 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.716329 0.640499 -0.912170 2 1 0 -0.375332 1.198634 -1.771719 3 6 0 -0.730035 -0.760801 -0.830518 4 1 0 -0.408784 -1.413009 -1.619936 5 8 0 -1.787517 -1.142613 -0.010098 6 8 0 -1.748172 1.151652 -0.129523 7 6 0 -2.548726 0.035095 0.238863 8 1 0 -3.463304 0.018509 -0.377841 9 1 0 -2.805043 0.094302 1.300881 10 6 0 0.895313 -0.573460 1.553757 11 6 0 1.013001 -1.313240 0.377808 12 6 0 1.075928 1.351455 0.186928 13 6 0 0.926249 0.801147 1.454255 14 1 0 0.538592 -1.046445 2.464610 15 1 0 0.855241 -2.387837 0.436004 16 1 0 0.955055 2.427210 0.082942 17 1 0 0.593061 1.420026 2.283151 18 6 0 1.981261 0.693657 -0.838201 19 1 0 3.003027 1.057203 -0.692687 20 1 0 1.690269 1.011270 -1.840816 21 6 0 1.953251 -0.858913 -0.723356 22 1 0 2.959874 -1.235116 -0.515143 23 1 0 1.643373 -1.309697 -1.676671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9217178 1.0270050 0.9676546 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.6811414844 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.64D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999298 0.035515 -0.010208 0.006172 Ang= 4.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486636318 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004937708 0.000049347 0.017163459 2 1 0.003398679 -0.004102929 -0.005819411 3 6 0.013316316 -0.009363112 0.020189687 4 1 -0.000573630 0.007449292 -0.006427026 5 8 0.000679432 0.000150641 -0.004813806 6 8 -0.001778666 0.002598099 -0.004437537 7 6 -0.002237217 0.000708324 -0.003609348 8 1 0.000902503 0.000127686 -0.000374683 9 1 -0.001066871 -0.000019297 0.000909581 10 6 0.003468488 0.014612193 -0.004268478 11 6 -0.007941310 0.006407186 -0.009048531 12 6 -0.009035503 -0.004928889 -0.010344533 13 6 0.003593963 -0.012783374 -0.003653993 14 1 -0.000173235 0.001285546 0.000865286 15 1 -0.000128455 0.001480125 -0.000364284 16 1 -0.000790311 -0.001466939 -0.000872328 17 1 -0.000160944 -0.000740273 0.001069354 18 6 0.001874376 0.002245904 0.006200705 19 1 -0.001784046 -0.000107950 0.002423935 20 1 -0.003773078 -0.002152590 -0.001595312 21 6 0.000870712 -0.002416267 0.001886763 22 1 -0.001541431 0.000231828 0.001698821 23 1 -0.002057479 0.000735449 0.003221680 ------------------------------------------------------------------- Cartesian Forces: Max 0.020189687 RMS 0.005616001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020337071 RMS 0.004184740 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.06D-03 DEPred=-6.38D-03 R= 3.23D-01 Trust test= 3.23D-01 RLast= 6.33D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.00985 0.01416 0.01508 0.01591 Eigenvalues --- 0.01777 0.02082 0.02264 0.02304 0.02461 Eigenvalues --- 0.02680 0.03321 0.03781 0.04112 0.04870 Eigenvalues --- 0.05329 0.05709 0.06190 0.06958 0.07168 Eigenvalues --- 0.07597 0.07882 0.09991 0.11750 0.12016 Eigenvalues --- 0.12672 0.13137 0.13621 0.14138 0.15335 Eigenvalues --- 0.15601 0.15760 0.19007 0.19068 0.20001 Eigenvalues --- 0.21526 0.22947 0.23388 0.25389 0.28991 Eigenvalues --- 0.30399 0.32997 0.33272 0.33567 0.33744 Eigenvalues --- 0.33763 0.34421 0.34779 0.34964 0.35079 Eigenvalues --- 0.35096 0.35517 0.37861 0.39121 0.39773 Eigenvalues --- 0.42515 0.44826 0.46478 0.50701 0.51642 Eigenvalues --- 0.534591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.92340863D-03 EMin= 4.00276808D-03 Quartic linear search produced a step of -0.36439. Iteration 1 RMS(Cart)= 0.05836877 RMS(Int)= 0.00229355 Iteration 2 RMS(Cart)= 0.00234079 RMS(Int)= 0.00160354 Iteration 3 RMS(Cart)= 0.00001278 RMS(Int)= 0.00160354 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00160354 Iteration 1 RMS(Cart)= 0.00023145 RMS(Int)= 0.00004989 Iteration 2 RMS(Cart)= 0.00003865 RMS(Int)= 0.00005422 Iteration 3 RMS(Cart)= 0.00001112 RMS(Int)= 0.00005689 Iteration 4 RMS(Cart)= 0.00000334 RMS(Int)= 0.00005780 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00005808 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00005816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04109 0.00670 0.00118 0.00493 0.00704 2.04814 R2 2.65269 -0.00409 -0.01063 0.01351 0.00617 2.65886 R3 2.63108 -0.00165 -0.00094 -0.00505 -0.00538 2.62570 R4 4.19403 -0.01044 0.00000 0.00000 0.00000 4.19402 R5 3.92162 0.00937 -0.05552 0.22242 0.16611 4.08774 R6 2.02805 0.01350 0.00498 0.01733 0.02292 2.05097 R7 2.63014 0.00012 -0.00066 -0.00365 -0.00373 2.62641 R8 4.14166 -0.00930 0.00000 0.00000 0.00000 4.14166 R9 3.88440 0.00877 -0.05821 0.19915 0.14038 4.02479 R10 2.69139 -0.00130 -0.00190 -0.00356 -0.00700 2.68439 R11 2.68800 0.00048 -0.00182 0.00122 -0.00208 2.68591 R12 2.08475 0.00048 0.00103 -0.00049 0.00054 2.08529 R13 2.06758 -0.00053 -0.00040 -0.00070 -0.00110 2.06648 R14 2.63478 0.00195 -0.00330 0.01784 0.01501 2.64980 R15 2.60508 0.02034 0.01248 0.02656 0.03962 2.64470 R16 2.05331 0.00073 -0.00018 0.00321 0.00304 2.05634 R17 2.05540 0.00150 0.00176 -0.00022 0.00154 2.05694 R18 2.86781 -0.00448 -0.00420 0.01186 0.00754 2.87535 R19 2.62622 0.00515 -0.00048 0.01875 0.01835 2.64456 R20 2.05509 0.00151 0.00185 -0.00057 0.00128 2.05637 R21 2.86791 -0.00509 -0.00326 0.00479 0.00126 2.86918 R22 2.05372 0.00056 -0.00007 0.00251 0.00244 2.05616 R23 2.06780 0.00286 0.00226 0.00054 0.00280 2.07060 R24 2.06213 0.00244 0.01282 -0.00492 0.00682 2.06896 R25 2.94242 0.00498 -0.00267 0.01838 0.01374 2.95616 R26 2.06851 0.00219 0.00261 -0.00260 0.00001 2.06853 R27 2.07701 -0.00419 0.00852 -0.01854 -0.01077 2.06624 A1 2.17149 0.00097 0.02126 -0.03890 -0.01697 2.15452 A2 2.08472 -0.00149 -0.00687 -0.02975 -0.04286 2.04187 A3 1.90345 -0.00110 0.00040 -0.01116 -0.01239 1.89106 A4 1.86929 0.00772 0.03993 -0.07301 -0.02800 1.84129 A5 2.16634 -0.00177 0.01807 -0.03068 -0.01218 2.15415 A6 1.89184 0.00281 0.00142 0.00785 0.00764 1.89948 A7 2.08784 -0.00317 -0.00445 -0.05485 -0.06403 2.02381 A8 1.86357 0.01088 0.04604 -0.06332 -0.01163 1.85194 A9 1.85697 -0.00234 -0.00109 -0.00393 -0.00303 1.85394 A10 1.84886 0.00031 -0.00073 0.00911 0.01034 1.85921 A11 1.87866 0.00023 -0.00222 0.00244 -0.00090 1.87776 A12 1.91022 0.00053 0.00213 0.00129 0.00412 1.91434 A13 1.91732 -0.00084 0.00007 -0.00794 -0.00808 1.90924 A14 1.91092 0.00049 0.00065 0.00964 0.01091 1.92184 A15 1.91852 -0.00062 -0.00126 -0.00649 -0.00788 1.91064 A16 1.92753 0.00022 0.00056 0.00118 0.00174 1.92926 A17 2.05590 -0.00051 -0.00014 0.01207 0.01227 2.06817 A18 2.09876 -0.00065 -0.00164 -0.00268 -0.00487 2.09388 A19 2.09663 0.00172 0.00182 0.00029 0.00160 2.09823 A20 2.05651 0.00189 0.00447 0.00529 0.01021 2.06672 A21 2.10069 -0.00280 0.00764 -0.03415 -0.02686 2.07383 A22 2.00917 0.00169 -0.00117 0.01489 0.01443 2.02360 A23 2.05661 0.00284 0.00419 0.00866 0.01334 2.06995 A24 2.10435 -0.00264 0.00639 -0.02880 -0.02259 2.08177 A25 2.01581 0.00071 -0.00139 0.00916 0.00824 2.02405 A26 2.05227 0.00041 0.00122 0.01669 0.01778 2.07005 A27 2.10122 0.00064 0.00078 -0.00409 -0.00370 2.09753 A28 2.09792 -0.00050 -0.00196 -0.00202 -0.00440 2.09353 A29 1.89991 0.00211 0.00792 -0.00819 0.00006 1.89997 A30 1.91282 -0.00766 -0.01507 0.00169 -0.01242 1.90040 A31 1.95156 0.00285 0.00265 0.01016 0.01366 1.96522 A32 1.84885 0.00251 0.00324 0.00917 0.01270 1.86155 A33 1.91587 -0.00239 0.00921 -0.02498 -0.01589 1.89998 A34 1.93177 0.00254 -0.00835 0.01165 0.00181 1.93358 A35 1.83497 -0.00363 -0.00124 -0.00788 -0.01002 1.82495 A36 1.94247 0.00538 0.00438 0.02212 0.02706 1.96953 A37 1.90589 0.00092 0.00842 -0.01651 -0.00693 1.89896 A38 1.90910 -0.00952 -0.01889 0.00335 -0.01532 1.89378 A39 1.91791 -0.00239 0.01065 -0.02853 -0.01832 1.89958 A40 1.92842 0.00286 -0.00832 0.01315 0.00444 1.93286 A41 1.85803 0.00254 0.00285 0.00530 0.00801 1.86604 A42 1.85266 -0.00710 -0.00713 -0.02563 -0.03267 1.81998 D1 -1.25524 0.00619 0.06577 -0.08493 -0.02167 -1.27691 D2 2.45735 0.01000 0.03093 0.08821 0.11511 2.57245 D3 -0.00841 -0.00080 0.00202 -0.01680 -0.01530 -0.02371 D4 -2.60398 0.00384 -0.02624 0.13940 0.11616 -2.48782 D5 2.61195 -0.00448 0.03149 -0.17900 -0.15059 2.46136 D6 0.01638 0.00016 0.00324 -0.02279 -0.01913 -0.00275 D7 2.46798 -0.00289 0.02920 -0.13102 -0.09939 2.36859 D8 -0.18237 -0.00028 -0.00659 0.02537 0.01776 -0.16461 D9 -0.32548 0.00471 -0.04807 0.09246 0.04738 -0.27811 D10 1.28505 -0.00491 -0.07881 0.12290 0.04770 1.33275 D11 -2.45924 -0.00828 -0.04534 -0.03072 -0.07021 -2.52945 D12 0.15671 0.00002 0.00145 0.01026 0.01208 0.16879 D13 -2.46757 0.00402 -0.03222 0.15061 0.11579 -2.35179 D14 0.28282 0.00270 0.07426 -0.08536 -0.01355 0.26926 D15 -0.26981 0.00008 -0.00508 0.00590 -0.00005 -0.26985 D16 1.80566 0.00109 -0.00440 0.01958 0.01487 1.82052 D17 -2.35842 0.00117 -0.00228 0.01682 0.01451 -2.34392 D18 0.27829 0.00052 0.00705 -0.01727 -0.00916 0.26913 D19 -1.79672 -0.00052 0.00542 -0.02562 -0.01976 -1.81648 D20 2.36614 -0.00071 0.00511 -0.02912 -0.02385 2.34229 D21 -3.00088 -0.00179 0.00421 -0.03077 -0.02694 -3.02782 D22 0.66538 -0.00394 -0.02022 -0.00651 -0.02684 0.63854 D23 -0.12756 0.00077 0.00465 0.00916 0.01361 -0.11395 D24 -2.74448 -0.00138 -0.01979 0.03342 0.01370 -2.73077 D25 -0.00256 -0.00007 -0.00035 -0.00244 -0.00259 -0.00515 D26 2.87149 0.00210 -0.00052 0.04094 0.04067 2.91216 D27 -2.87623 -0.00224 -0.00023 -0.04184 -0.04221 -2.91844 D28 -0.00218 -0.00008 -0.00040 0.00154 0.00105 -0.00113 D29 -0.63151 0.00190 0.01859 0.00775 0.02602 -0.60549 D30 1.48889 0.00300 0.04124 -0.02476 0.01576 1.50465 D31 -2.76731 0.00123 0.03858 -0.02582 0.01305 -2.75426 D32 3.02131 -0.00030 -0.00652 0.03362 0.02692 3.04823 D33 -1.14147 0.00081 0.01613 0.00111 0.01666 -1.12481 D34 0.88551 -0.00096 0.01347 0.00005 0.01395 0.89946 D35 2.98806 0.00123 -0.00119 0.02417 0.02303 3.01108 D36 0.11348 -0.00111 -0.00146 -0.01879 -0.02023 0.09325 D37 -0.65416 0.00348 0.02018 0.00305 0.02334 -0.63082 D38 2.75444 0.00114 0.01992 -0.03990 -0.01992 2.73453 D39 -1.50506 -0.00285 -0.03670 0.02764 -0.00897 -1.51403 D40 2.76341 -0.00283 -0.03651 0.02033 -0.01735 2.74606 D41 0.61463 -0.00259 -0.01749 -0.00272 -0.02011 0.59452 D42 1.14697 -0.00004 -0.01453 0.00719 -0.00698 1.14000 D43 -0.86774 -0.00002 -0.01435 -0.00012 -0.01536 -0.88310 D44 -3.01652 0.00022 0.00468 -0.02318 -0.01812 -3.03464 D45 -0.61462 0.00039 0.02667 -0.03980 -0.01115 -0.62577 D46 -2.66161 0.00040 0.02327 -0.03604 -0.01181 -2.67342 D47 1.54582 0.00042 0.01489 -0.01782 -0.00125 1.54456 D48 0.01084 0.00012 -0.00141 -0.00262 -0.00394 0.00691 D49 -2.10254 -0.00297 -0.02295 0.02283 -0.00034 -2.10288 D50 2.13545 -0.00635 -0.02777 0.02576 -0.00166 2.13379 D51 2.12129 0.00303 0.01723 -0.02331 -0.00584 2.11546 D52 0.00791 -0.00006 -0.00432 0.00214 -0.00224 0.00567 D53 -2.03728 -0.00343 -0.00914 0.00507 -0.00356 -2.04084 D54 -2.12716 0.00615 0.02166 -0.02026 0.00114 -2.12602 D55 2.04265 0.00306 0.00012 0.00519 0.00473 2.04738 D56 -0.00254 -0.00032 -0.00470 0.00811 0.00341 0.00087 D57 0.60368 0.00295 -0.03194 0.06609 0.03036 0.63404 D58 -1.54050 0.00071 -0.02042 0.02740 0.00382 -1.53668 D59 2.66087 0.00050 -0.03026 0.05128 0.01863 2.67951 Item Value Threshold Converged? Maximum Force 0.020363 0.000450 NO RMS Force 0.004018 0.000300 NO Maximum Displacement 0.274252 0.001800 NO RMS Displacement 0.057916 0.001200 NO Predicted change in Energy=-5.204636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231653 -1.365931 -4.689145 2 1 0 -0.609332 -1.955683 -5.035005 3 6 0 0.234710 0.040871 -4.665387 4 1 0 -0.596829 0.646439 -5.011457 5 8 0 1.502301 0.492683 -5.012846 6 8 0 1.499578 -1.799986 -5.055964 7 6 0 2.217560 -0.645787 -5.471286 8 1 0 2.290909 -0.620221 -6.572038 9 1 0 3.213817 -0.654428 -5.020493 10 6 0 0.875041 0.045302 -1.916865 11 6 0 -0.131894 0.726009 -2.616092 12 6 0 -0.167489 -2.012290 -2.603824 13 6 0 0.857120 -1.354096 -1.914334 14 1 0 1.757327 0.582364 -1.574452 15 1 0 -0.057605 1.808029 -2.708402 16 1 0 -0.114564 -3.094293 -2.706819 17 1 0 1.726058 -1.911632 -1.570822 18 6 0 -1.561596 -1.410939 -2.613186 19 1 0 -2.102765 -1.757405 -1.725670 20 1 0 -2.106642 -1.793347 -3.482308 21 6 0 -1.541552 0.153267 -2.614664 22 1 0 -2.068154 0.514329 -1.725558 23 1 0 -2.076853 0.546628 -3.483148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083827 0.000000 3 C 1.407006 2.198920 0.000000 4 H 2.199978 2.602259 1.085327 0.000000 5 O 2.274594 3.233262 1.389839 2.104755 0.000000 6 O 1.389459 2.114754 2.267421 3.222096 2.293076 7 C 2.252594 3.146027 2.247815 3.130827 1.420520 8 H 2.888236 3.543631 2.881027 3.518362 2.071602 9 H 3.083721 4.038557 3.079712 4.026582 2.060391 10 C 3.176644 3.991253 2.822130 3.479120 3.190409 11 C 2.967478 3.642878 2.191671 2.441367 2.910234 12 C 2.219382 2.471654 2.937222 3.612461 3.855707 13 C 2.844455 3.500139 3.146684 3.963368 3.664373 14 H 3.978046 4.900836 3.487902 4.166433 3.449006 15 H 3.752471 4.459037 2.652939 2.635170 3.077971 16 H 2.652680 2.638499 3.713116 4.420069 4.560527 17 H 3.500711 4.178104 3.951293 4.876219 4.204561 18 C 2.743605 2.658714 3.089659 3.303829 4.332391 19 H 3.792749 3.636118 4.164075 4.340819 5.372610 20 H 2.665851 2.163136 3.200931 3.251214 4.537946 21 C 3.123409 3.342866 2.715364 2.623040 3.889926 22 H 4.196110 4.379676 3.764298 3.602692 4.853338 23 H 3.231332 3.289899 2.645146 2.129827 3.892715 6 7 8 9 10 6 O 0.000000 7 C 1.421325 0.000000 8 H 2.077625 1.103489 0.000000 9 H 2.062080 1.093534 1.805609 0.000000 10 C 3.694466 3.861849 4.911032 3.948671 0.000000 11 C 3.872380 3.943842 4.830301 4.345173 1.402212 12 C 2.972739 3.972169 4.871170 4.372334 2.406754 13 C 3.237501 3.873552 4.928339 3.961285 1.399515 14 H 4.226459 4.111629 5.167861 3.940332 1.088169 15 H 4.577515 4.339484 5.132212 4.702304 2.145593 16 H 3.130362 4.367638 5.181432 4.731188 3.385321 17 H 3.494278 4.130080 5.196052 3.961593 2.161843 18 C 3.935646 4.799605 5.580280 5.401111 2.922790 19 H 4.906073 5.824994 6.639642 6.351257 3.486207 20 H 3.934624 4.896085 5.501010 5.654240 3.836883 21 C 4.361607 4.788497 5.562989 5.390169 2.517638 22 H 5.401516 5.808933 6.616419 6.334178 2.986467 23 H 4.557544 4.880218 5.475410 5.638897 3.379090 11 12 13 14 15 11 C 0.000000 12 C 2.738558 0.000000 13 C 2.407790 1.399442 0.000000 14 H 2.162130 3.390686 2.162353 0.000000 15 H 1.088488 3.823329 3.386193 2.466187 0.000000 16 H 3.821419 1.088182 2.144875 4.278322 4.902653 17 H 3.391419 2.159339 1.088071 2.494195 4.279185 18 C 2.571110 1.518303 2.518296 4.008426 3.554266 19 H 3.293104 2.140424 2.993188 4.516382 4.226200 20 H 3.316190 2.140090 3.381622 4.920790 4.215138 21 C 1.521570 2.564722 2.918259 3.485509 2.224663 22 H 2.141720 3.281414 3.476188 3.829069 2.584947 23 H 2.137014 3.311637 3.831727 4.283146 2.503742 16 17 18 19 20 16 H 0.000000 17 H 2.465171 0.000000 18 C 2.221789 3.485095 0.000000 19 H 2.588990 3.835056 1.095714 0.000000 20 H 2.502442 4.284549 1.094844 1.757010 0.000000 21 C 3.548440 4.003834 1.564334 2.180811 2.204866 22 H 4.219187 4.506138 2.179711 2.271998 2.900520 23 H 4.208274 4.915503 2.203268 2.897925 2.340165 21 22 23 21 C 0.000000 22 H 1.094617 0.000000 23 H 1.093410 1.757909 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.742612 0.737367 -0.779414 2 1 0 -0.460645 1.352887 -1.625765 3 6 0 -0.719637 -0.669275 -0.801730 4 1 0 -0.438091 -1.248805 -1.675120 5 8 0 -1.806289 -1.147239 -0.078965 6 8 0 -1.848541 1.145177 -0.043746 7 6 0 -2.625492 -0.020221 0.197830 8 1 0 -3.508715 -0.031291 -0.463594 9 1 0 -2.931820 -0.043012 1.247335 10 6 0 0.950038 -0.730331 1.472666 11 6 0 1.078035 -1.375380 0.234229 12 6 0 1.097030 1.362476 0.293251 13 6 0 0.956731 0.668890 1.500601 14 1 0 0.638310 -1.294159 2.349613 15 1 0 0.964934 -2.457425 0.199681 16 1 0 0.979064 2.444237 0.297219 17 1 0 0.649135 1.199517 2.399333 18 6 0 2.000350 0.796148 -0.787734 19 1 0 3.024641 1.142764 -0.610884 20 1 0 1.693484 1.204812 -1.755985 21 6 0 1.993887 -0.767879 -0.818070 22 1 0 3.013386 -1.128881 -0.649299 23 1 0 1.684982 -1.134912 -1.800623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9366281 0.9944186 0.9255524 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8061767466 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998898 -0.046383 -0.003606 -0.006173 Ang= -5.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490860706 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0094 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 -0.002564156 -0.001910607 0.012470245 2 1 0.002025695 -0.001694251 -0.002507187 3 6 -0.004930103 0.009729999 0.010474860 4 1 0.001631294 0.000181746 -0.002342976 5 8 0.001410167 -0.002305545 -0.000168101 6 8 0.000280590 -0.000774150 0.000813008 7 6 0.001421685 0.001024613 0.000619401 8 1 0.000056090 -0.000858336 -0.000128042 9 1 0.000402654 -0.000314831 -0.000092699 10 6 0.001908256 -0.003911278 -0.000387582 11 6 0.000008370 -0.011849092 -0.010254952 12 6 0.001327636 0.006893209 -0.012072612 13 6 0.002974245 0.004461136 0.000407104 14 1 -0.000247804 -0.000711682 0.000036984 15 1 -0.000235020 0.000059557 -0.001504285 16 1 -0.000326947 -0.000403603 -0.000088349 17 1 -0.000163812 0.000611150 -0.000003957 18 6 0.002892274 0.003522502 0.001037684 19 1 -0.001026807 -0.001233739 0.000478024 20 1 -0.003745086 -0.000543917 0.000314768 21 6 0.003265381 -0.002370699 0.002046116 22 1 -0.001624383 0.001503349 0.000849331 23 1 -0.004740220 0.000894468 0.000003215 ------------------------------------------------------------------- Cartesian Forces: Max 0.012470245 RMS 0.003825219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013158655 RMS 0.002239788 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.22D-03 DEPred=-5.20D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 2.4000D+00 1.2074D+00 Trust test= 8.12D-01 RLast= 4.02D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.01107 0.01417 0.01509 0.01611 Eigenvalues --- 0.01770 0.02072 0.02229 0.02419 0.02448 Eigenvalues --- 0.02663 0.03339 0.03818 0.04161 0.05280 Eigenvalues --- 0.05381 0.05643 0.06327 0.07038 0.07263 Eigenvalues --- 0.07617 0.08003 0.09989 0.11735 0.11989 Eigenvalues --- 0.12235 0.12590 0.13637 0.14077 0.15488 Eigenvalues --- 0.15666 0.15830 0.17947 0.19000 0.19958 Eigenvalues --- 0.21714 0.23246 0.24373 0.25583 0.29032 Eigenvalues --- 0.30285 0.33163 0.33337 0.33697 0.33753 Eigenvalues --- 0.33983 0.34421 0.34865 0.34964 0.35079 Eigenvalues --- 0.35096 0.35762 0.38190 0.39028 0.39774 Eigenvalues --- 0.44658 0.44873 0.47005 0.50664 0.52016 Eigenvalues --- 0.535431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.91755728D-03 EMin= 3.98243809D-03 Quartic linear search produced a step of -0.10539. Iteration 1 RMS(Cart)= 0.03260002 RMS(Int)= 0.00055801 Iteration 2 RMS(Cart)= 0.00082250 RMS(Int)= 0.00014587 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00014587 Iteration 1 RMS(Cart)= 0.00003630 RMS(Int)= 0.00001303 Iteration 2 RMS(Cart)= 0.00001077 RMS(Int)= 0.00001434 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00001517 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04814 0.00121 -0.00074 0.00217 0.00126 2.04940 R2 2.65886 0.00198 -0.00065 0.00800 0.00722 2.66608 R3 2.62570 0.00067 0.00057 -0.00122 -0.00071 2.62498 R4 4.19402 -0.01181 0.00000 0.00000 0.00000 4.19403 R5 4.08774 0.00201 -0.01751 0.10920 0.09147 4.17921 R6 2.05097 -0.00061 -0.00242 0.00668 0.00445 2.05542 R7 2.62641 0.00218 0.00039 0.00300 0.00336 2.62977 R8 4.14166 -0.01316 0.00000 0.00000 0.00000 4.14166 R9 4.02479 0.00392 -0.01479 0.15153 0.13691 4.16170 R10 2.68439 0.00038 0.00074 -0.00106 -0.00020 2.68420 R11 2.68591 -0.00052 0.00022 -0.00129 -0.00095 2.68496 R12 2.08529 0.00011 -0.00006 0.00044 0.00038 2.08567 R13 2.06648 0.00033 0.00012 0.00042 0.00054 2.06702 R14 2.64980 0.00043 -0.00158 0.00785 0.00618 2.65597 R15 2.64470 -0.00684 -0.00418 -0.00618 -0.01039 2.63431 R16 2.05634 -0.00054 -0.00032 -0.00038 -0.00070 2.05564 R17 2.05694 0.00017 -0.00016 0.00135 0.00118 2.05813 R18 2.87535 -0.00198 -0.00079 -0.00181 -0.00261 2.87274 R19 2.64456 0.00094 -0.00193 0.01176 0.00988 2.65445 R20 2.05637 0.00039 -0.00013 0.00183 0.00169 2.05806 R21 2.86918 0.00025 -0.00013 0.00322 0.00312 2.87230 R22 2.05616 -0.00045 -0.00026 -0.00042 -0.00068 2.05548 R23 2.07060 0.00128 -0.00029 0.00457 0.00427 2.07487 R24 2.06896 0.00188 -0.00072 0.00975 0.00908 2.07804 R25 2.95616 -0.00344 -0.00145 -0.00570 -0.00713 2.94903 R26 2.06853 0.00197 0.00000 0.00528 0.00528 2.07380 R27 2.06624 0.00454 0.00113 0.00986 0.01090 2.07715 A1 2.15452 0.00027 0.00179 0.00117 0.00299 2.15751 A2 2.04187 -0.00090 0.00452 -0.01508 -0.00994 2.03193 A3 1.89106 0.00097 0.00131 0.00012 0.00158 1.89265 A4 1.84129 -0.00062 0.00295 -0.01548 -0.01309 1.82821 A5 2.15415 0.00072 0.00128 -0.00413 -0.00247 2.15168 A6 1.89948 -0.00281 -0.00081 -0.00613 -0.00691 1.89257 A7 2.02381 0.00267 0.00675 0.00260 0.00972 2.03353 A8 1.85194 -0.00386 0.00123 -0.03558 -0.03425 1.81769 A9 1.85394 0.00215 0.00032 0.00682 0.00701 1.86095 A10 1.85921 0.00074 -0.00109 0.00392 0.00264 1.86185 A11 1.87776 -0.00099 0.00009 -0.00284 -0.00265 1.87511 A12 1.91434 0.00086 -0.00043 0.00700 0.00651 1.92085 A13 1.90924 0.00073 0.00085 0.00030 0.00117 1.91041 A14 1.92184 -0.00054 -0.00115 -0.00170 -0.00291 1.91892 A15 1.91064 0.00009 0.00083 -0.00278 -0.00194 1.90870 A16 1.92926 -0.00016 -0.00018 -0.00005 -0.00024 1.92902 A17 2.06817 -0.00124 -0.00129 -0.00737 -0.00871 2.05946 A18 2.09388 0.00124 0.00051 0.00534 0.00592 2.09980 A19 2.09823 -0.00004 -0.00017 0.00285 0.00273 2.10096 A20 2.06672 -0.00145 -0.00108 0.00220 0.00104 2.06777 A21 2.07383 0.00483 0.00283 0.01407 0.01692 2.09075 A22 2.02360 -0.00270 -0.00152 -0.00589 -0.00760 2.01600 A23 2.06995 -0.00111 -0.00141 -0.00048 -0.00193 2.06802 A24 2.08177 0.00299 0.00238 0.00578 0.00817 2.08994 A25 2.02405 -0.00155 -0.00087 -0.00675 -0.00762 2.01643 A26 2.07005 -0.00207 -0.00187 -0.00472 -0.00649 2.06356 A27 2.09753 0.00063 0.00039 0.00159 0.00197 2.09949 A28 2.09353 0.00138 0.00046 0.00524 0.00569 2.09922 A29 1.89997 0.00068 -0.00001 0.00324 0.00331 1.90329 A30 1.90040 -0.00088 0.00131 -0.00149 -0.00026 1.90014 A31 1.96522 -0.00057 -0.00144 -0.00203 -0.00369 1.96153 A32 1.86155 -0.00044 -0.00134 -0.00246 -0.00394 1.85761 A33 1.89998 0.00044 0.00168 0.00575 0.00747 1.90745 A34 1.93358 0.00079 -0.00019 -0.00291 -0.00283 1.93075 A35 1.82495 -0.00383 0.00106 -0.01635 -0.01535 1.80960 A36 1.96953 -0.00311 -0.00285 -0.00538 -0.00810 1.96144 A37 1.89896 0.00165 0.00073 0.00540 0.00605 1.90501 A38 1.89378 0.00088 0.00161 -0.00239 -0.00092 1.89286 A39 1.89958 0.00082 0.00193 0.00636 0.00829 1.90787 A40 1.93286 0.00090 -0.00047 0.00063 0.00009 1.93295 A41 1.86604 -0.00102 -0.00084 -0.00452 -0.00523 1.86081 A42 1.81998 -0.00017 0.00344 -0.00196 0.00109 1.82107 D1 -1.27691 -0.00237 0.00228 -0.07149 -0.06938 -1.34629 D2 2.57245 -0.00324 -0.01213 -0.04925 -0.06119 2.51126 D3 -0.02371 0.00161 0.00161 0.02659 0.02827 0.00456 D4 -2.48782 -0.00007 -0.01224 0.03656 0.02420 -2.46361 D5 2.46136 0.00179 0.01587 0.00061 0.01657 2.47792 D6 -0.00275 0.00012 0.00202 0.01058 0.01249 0.00975 D7 2.36859 0.00058 0.01047 -0.02253 -0.01235 2.35624 D8 -0.16461 -0.00003 -0.00187 -0.00494 -0.00672 -0.17133 D9 -0.27811 -0.00239 -0.00499 0.03944 0.03382 -0.24428 D10 1.33275 0.00007 -0.00503 -0.03016 -0.03511 1.29764 D11 -2.52945 -0.00009 0.00740 -0.04399 -0.03691 -2.56635 D12 0.16879 -0.00014 -0.00127 -0.01164 -0.01292 0.15587 D13 -2.35179 -0.00104 -0.01220 0.00008 -0.01196 -2.36375 D14 0.26926 -0.00399 0.00143 0.02382 0.02531 0.29457 D15 -0.26985 0.00009 0.00000 0.00870 0.00879 -0.26106 D16 1.82052 -0.00066 -0.00157 0.00895 0.00741 1.82793 D17 -2.34392 0.00014 -0.00153 0.01350 0.01199 -2.33192 D18 0.26913 -0.00029 0.00097 -0.00274 -0.00187 0.26726 D19 -1.81648 -0.00042 0.00208 -0.00853 -0.00648 -1.82296 D20 2.34229 0.00006 0.00251 -0.00557 -0.00307 2.33922 D21 -3.02782 0.00083 0.00284 0.02007 0.02304 -3.00478 D22 0.63854 0.00027 0.00283 0.00076 0.00358 0.64212 D23 -0.11395 0.00065 -0.00143 0.02442 0.02306 -0.09088 D24 -2.73077 0.00009 -0.00144 0.00511 0.00361 -2.72716 D25 -0.00515 0.00044 0.00027 -0.00114 -0.00092 -0.00607 D26 2.91216 0.00031 -0.00429 0.01004 0.00572 2.91788 D27 -2.91844 0.00044 0.00445 -0.00584 -0.00138 -2.91982 D28 -0.00113 0.00031 -0.00011 0.00535 0.00527 0.00414 D29 -0.60549 0.00000 -0.00274 0.00508 0.00240 -0.60309 D30 1.50465 0.00016 -0.00166 0.01337 0.01180 1.51645 D31 -2.75426 0.00032 -0.00138 0.00962 0.00835 -2.74591 D32 3.04823 -0.00085 -0.00284 -0.01596 -0.01876 3.02947 D33 -1.12481 -0.00068 -0.00176 -0.00766 -0.00936 -1.13417 D34 0.89946 -0.00053 -0.00147 -0.01141 -0.01281 0.88665 D35 3.01108 0.00003 -0.00243 0.00359 0.00122 3.01230 D36 0.09325 0.00025 0.00213 -0.00709 -0.00493 0.08832 D37 -0.63082 0.00032 -0.00246 -0.00147 -0.00394 -0.63476 D38 2.73453 0.00055 0.00210 -0.01215 -0.01009 2.72444 D39 -1.51403 -0.00054 0.00095 0.00133 0.00233 -1.51170 D40 2.74606 0.00010 0.00183 0.00330 0.00535 2.75141 D41 0.59452 0.00011 0.00212 0.00949 0.01165 0.60617 D42 1.14000 -0.00017 0.00074 -0.00198 -0.00126 1.13873 D43 -0.88310 0.00047 0.00162 -0.00001 0.00175 -0.88134 D44 -3.03464 0.00048 0.00191 0.00618 0.00806 -3.02658 D45 -0.62577 0.00111 0.00118 -0.01674 -0.01562 -0.64139 D46 -2.67342 0.00100 0.00124 -0.01845 -0.01726 -2.69067 D47 1.54456 0.00031 0.00013 -0.02231 -0.02235 1.52221 D48 0.00691 -0.00030 0.00041 -0.01149 -0.01111 -0.00421 D49 -2.10288 -0.00094 0.00004 -0.01924 -0.01923 -2.12211 D50 2.13379 -0.00071 0.00018 -0.01793 -0.01792 2.11587 D51 2.11546 0.00048 0.00062 -0.00476 -0.00417 2.11129 D52 0.00567 -0.00015 0.00024 -0.01251 -0.01229 -0.00662 D53 -2.04084 0.00008 0.00038 -0.01121 -0.01098 -2.05182 D54 -2.12602 0.00066 -0.00012 -0.00598 -0.00612 -2.13214 D55 2.04738 0.00002 -0.00050 -0.01373 -0.01424 2.03315 D56 0.00087 0.00026 -0.00036 -0.01243 -0.01293 -0.01206 D57 0.63404 -0.00394 -0.00320 -0.03718 -0.04018 0.59387 D58 -1.53668 -0.00123 -0.00040 -0.02918 -0.02943 -1.56611 D59 2.67951 -0.00209 -0.00196 -0.03448 -0.03633 2.64317 Item Value Threshold Converged? Maximum Force 0.006799 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.101257 0.001800 NO RMS Displacement 0.032789 0.001200 NO Predicted change in Energy=-1.074595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215226 -1.330347 -4.692297 2 1 0 -0.622242 -1.912261 -5.061284 3 6 0 0.242523 0.080185 -4.683080 4 1 0 -0.579071 0.695439 -5.042936 5 8 0 1.526036 0.497749 -5.021939 6 8 0 1.482630 -1.792197 -5.023850 7 6 0 2.232166 -0.660419 -5.443378 8 1 0 2.334067 -0.662605 -6.542351 9 1 0 3.216551 -0.680504 -4.966910 10 6 0 0.884318 0.042864 -1.942070 11 6 0 -0.150387 0.709320 -2.620745 12 6 0 -0.167977 -2.008939 -2.614237 13 6 0 0.875925 -1.351127 -1.942927 14 1 0 1.768803 0.587424 -1.618894 15 1 0 -0.083516 1.790187 -2.736614 16 1 0 -0.114846 -3.091239 -2.723288 17 1 0 1.753141 -1.905272 -1.616530 18 6 0 -1.569402 -1.421029 -2.588990 19 1 0 -2.090956 -1.776329 -1.690496 20 1 0 -2.133282 -1.808730 -3.449779 21 6 0 -1.559517 0.139482 -2.596118 22 1 0 -2.082048 0.509817 -1.704984 23 1 0 -2.107342 0.528418 -3.466066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084494 0.000000 3 C 1.410827 2.204699 0.000000 4 H 2.204012 2.608123 1.087681 0.000000 5 O 2.273504 3.228745 1.391614 2.114474 0.000000 6 O 1.389081 2.108626 2.271521 3.230993 2.290358 7 C 2.254101 3.140183 2.255044 3.146706 1.420416 8 H 2.891032 3.534821 2.895372 3.546675 2.076291 9 H 3.083125 4.032674 3.082864 4.038037 2.061346 10 C 3.145972 3.977654 2.815392 3.490377 3.178729 11 C 2.930058 3.612695 2.191670 2.459873 2.936135 12 C 2.219383 2.490731 2.968680 3.658038 3.866548 13 C 2.827718 3.504786 3.155677 3.989424 3.649836 14 H 3.941732 4.880120 3.460644 4.153101 3.412872 15 H 3.694817 4.404820 2.611348 2.600609 3.079572 16 H 2.662082 2.667146 3.745188 4.464886 4.566960 17 H 3.486555 4.184355 3.953194 4.893177 4.174075 18 C 2.759895 2.692705 3.149910 3.388517 4.379805 19 H 3.811585 3.679377 4.224610 4.431060 5.417801 20 H 2.699665 2.211541 3.276200 3.350312 4.602406 21 C 3.115137 3.341434 2.757948 2.693935 3.941269 22 H 4.193771 4.388878 3.802272 3.665423 4.901083 23 H 3.217603 3.272180 2.684008 2.202278 3.952609 6 7 8 9 10 6 O 0.000000 7 C 1.420820 0.000000 8 H 2.075276 1.103689 0.000000 9 H 2.060482 1.093818 1.805855 0.000000 10 C 3.636316 3.817127 4.874633 3.887445 0.000000 11 C 3.833959 3.939543 4.840835 4.332709 1.405481 12 C 2.928773 3.947560 4.847981 4.330686 2.401880 13 C 3.170918 3.817018 4.873904 3.882362 1.394017 14 H 4.163918 4.049505 5.111019 3.861712 1.087797 15 H 4.529651 4.323704 5.132692 4.687107 2.149684 16 H 3.087398 4.337769 5.145938 4.684409 3.381010 17 H 3.419911 4.052640 5.113258 3.855732 2.157792 18 C 3.921889 4.814351 5.607258 5.395204 2.929544 19 H 4.886923 5.832560 6.660458 6.332878 3.496427 20 H 3.943704 4.934591 5.552911 5.674090 3.848051 21 C 4.345104 4.808699 5.601437 5.394799 2.531688 22 H 5.387121 5.827305 6.654079 6.334996 3.012239 23 H 4.549708 4.914715 5.532466 5.661966 3.392396 11 12 13 14 15 11 C 0.000000 12 C 2.718323 0.000000 13 C 2.399624 1.404673 0.000000 14 H 2.168376 3.388647 2.158752 0.000000 15 H 1.089115 3.802035 3.379101 2.475282 0.000000 16 H 3.802108 1.089077 2.149088 4.277895 4.881545 17 H 3.386437 2.167225 1.087713 2.492747 4.276016 18 C 2.559883 1.519957 2.530199 4.014796 3.541406 19 H 3.287799 2.145985 3.007806 4.526610 4.224241 20 H 3.310551 2.144910 3.396370 4.931528 4.202660 21 C 1.520187 2.559771 2.929156 3.497618 2.218816 22 H 2.147030 3.291587 3.502761 3.852596 2.587999 23 H 2.139384 3.305288 3.840901 4.294185 2.493999 16 17 18 19 20 16 H 0.000000 17 H 2.474026 0.000000 18 C 2.218867 3.495635 0.000000 19 H 2.588563 3.846970 1.097974 0.000000 20 H 2.499341 4.298187 1.099650 1.760090 0.000000 21 C 3.541301 4.014264 1.560559 2.184699 2.203060 22 H 4.227817 4.533118 2.184592 2.286209 2.902171 23 H 4.198057 4.924120 2.204310 2.909429 2.337349 21 22 23 21 C 0.000000 22 H 1.097409 0.000000 23 H 1.099178 1.761362 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.718628 0.685927 -0.826027 2 1 0 -0.440383 1.265284 -1.699556 3 6 0 -0.733904 -0.724511 -0.796638 4 1 0 -0.462822 -1.342268 -1.649833 5 8 0 -1.837678 -1.137351 -0.056479 6 8 0 -1.803684 1.152433 -0.094882 7 6 0 -2.617215 0.023616 0.192641 8 1 0 -3.509327 0.027133 -0.457169 9 1 0 -2.910116 0.046664 1.246262 10 6 0 0.899184 -0.687427 1.496412 11 6 0 1.071681 -1.356834 0.272682 12 6 0 1.096194 1.361341 0.258363 13 6 0 0.908192 0.706527 1.486768 14 1 0 0.555594 -1.229228 2.374878 15 1 0 0.937346 -2.437361 0.248448 16 1 0 0.982426 2.443914 0.224011 17 1 0 0.575060 1.263397 2.359717 18 6 0 2.039567 0.768588 -0.775542 19 1 0 3.059608 1.121288 -0.573882 20 1 0 1.767340 1.155114 -1.768377 21 6 0 2.023090 -0.791873 -0.769723 22 1 0 3.036116 -1.164800 -0.572215 23 1 0 1.731091 -1.181916 -1.755013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9447783 0.9950239 0.9274052 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9085320033 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.015797 0.006385 0.003776 Ang= 2.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492041899 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0095 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 -0.003078278 -0.004488352 0.012770478 2 1 0.001209299 -0.000957937 -0.001716064 3 6 -0.005765966 0.003765148 0.012736522 4 1 0.003255090 -0.000065156 -0.001836722 5 8 -0.000662724 0.000299688 0.000952532 6 8 0.001440828 -0.000098239 -0.000869698 7 6 0.000321355 -0.000630602 0.001266531 8 1 -0.000132755 0.000273895 0.000068205 9 1 0.000289299 0.000060006 -0.000196790 10 6 -0.000619285 -0.001220115 -0.000392761 11 6 0.003795172 -0.004955516 -0.012761298 12 6 0.002145313 0.006903240 -0.012534325 13 6 -0.000796967 0.001125384 -0.000284767 14 1 -0.000445941 -0.000124108 -0.000174388 15 1 -0.000181156 0.000055484 0.000854142 16 1 0.000125428 0.000152374 -0.000342211 17 1 -0.000281976 0.000013718 -0.000269320 18 6 0.001402534 0.000963924 -0.000516098 19 1 -0.000120819 -0.000473739 -0.000251962 20 1 -0.001701782 0.000089750 0.002549516 21 6 0.002368183 -0.001272971 -0.001181722 22 1 -0.000052929 0.000790110 -0.000282749 23 1 -0.002511924 -0.000205984 0.002412950 ------------------------------------------------------------------- Cartesian Forces: Max 0.012770478 RMS 0.003569464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014097716 RMS 0.001893837 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -1.18D-03 DEPred=-1.07D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 2.4000D+00 7.0351D-01 Trust test= 1.10D+00 RLast= 2.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.00741 0.01503 0.01541 0.01605 Eigenvalues --- 0.01846 0.02069 0.02142 0.02236 0.02438 Eigenvalues --- 0.02583 0.03338 0.03845 0.04259 0.04859 Eigenvalues --- 0.05338 0.05406 0.06269 0.07104 0.07527 Eigenvalues --- 0.07652 0.08034 0.09995 0.11737 0.12068 Eigenvalues --- 0.12406 0.12628 0.13740 0.14179 0.15506 Eigenvalues --- 0.15675 0.16009 0.18930 0.19891 0.20161 Eigenvalues --- 0.21841 0.23256 0.25047 0.25945 0.29541 Eigenvalues --- 0.29995 0.33207 0.33396 0.33663 0.33755 Eigenvalues --- 0.34420 0.34579 0.34870 0.34967 0.35094 Eigenvalues --- 0.35111 0.35777 0.38186 0.39518 0.40056 Eigenvalues --- 0.44649 0.45502 0.46738 0.50652 0.51962 Eigenvalues --- 0.540431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.50801870D-03 EMin= 4.59978394D-03 Quartic linear search produced a step of 0.17830. Iteration 1 RMS(Cart)= 0.03874277 RMS(Int)= 0.00298770 Iteration 2 RMS(Cart)= 0.00424233 RMS(Int)= 0.00025190 Iteration 3 RMS(Cart)= 0.00000928 RMS(Int)= 0.00025182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025182 Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00001153 Iteration 2 RMS(Cart)= 0.00000960 RMS(Int)= 0.00001269 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00001342 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04940 -0.00002 0.00022 0.00283 0.00325 2.05265 R2 2.66608 0.00066 0.00129 0.01090 0.01204 2.67811 R3 2.62498 0.00158 -0.00013 0.00323 0.00306 2.62805 R4 4.19403 -0.01410 0.00000 0.00000 0.00000 4.19402 R5 4.17921 0.00189 0.01631 0.21806 0.23462 4.41382 R6 2.05542 -0.00157 0.00079 0.00327 0.00382 2.05924 R7 2.62977 -0.00045 0.00060 0.00091 0.00148 2.63125 R8 4.14166 -0.01316 0.00000 0.00000 0.00000 4.14166 R9 4.16170 0.00102 0.02441 0.18218 0.20632 4.36802 R10 2.68420 -0.00003 -0.00004 -0.00062 -0.00057 2.68363 R11 2.68496 -0.00049 -0.00017 -0.00127 -0.00136 2.68360 R12 2.08567 -0.00008 0.00007 -0.00026 -0.00019 2.08548 R13 2.06702 0.00017 0.00010 0.00081 0.00091 2.06792 R14 2.65597 -0.00161 0.00110 0.00527 0.00642 2.66239 R15 2.63431 -0.00221 -0.00185 -0.01097 -0.01292 2.62139 R16 2.05564 -0.00048 -0.00013 -0.00140 -0.00152 2.05412 R17 2.05813 -0.00005 0.00021 0.00022 0.00043 2.05856 R18 2.87274 -0.00015 -0.00047 -0.00122 -0.00158 2.87116 R19 2.65445 -0.00143 0.00176 0.00682 0.00846 2.66290 R20 2.05806 -0.00011 0.00030 0.00027 0.00058 2.05863 R21 2.87230 -0.00156 0.00056 -0.00429 -0.00377 2.86853 R22 2.05548 -0.00031 -0.00012 -0.00098 -0.00110 2.05438 R23 2.07487 0.00000 0.00076 0.00271 0.00347 2.07834 R24 2.07804 -0.00020 0.00162 0.00336 0.00488 2.08292 R25 2.94903 -0.00127 -0.00127 -0.00680 -0.00794 2.94109 R26 2.07380 0.00006 0.00094 0.00298 0.00392 2.07772 R27 2.07715 -0.00041 0.00194 -0.00146 0.00060 2.07774 A1 2.15751 0.00020 0.00053 -0.00842 -0.00831 2.14920 A2 2.03193 0.00054 -0.00177 -0.00213 -0.00371 2.02822 A3 1.89265 -0.00042 0.00028 -0.00183 -0.00154 1.89111 A4 1.82821 -0.00339 -0.00233 -0.05496 -0.05738 1.77082 A5 2.15168 0.00114 -0.00044 -0.00279 -0.00425 2.14743 A6 1.89257 -0.00022 -0.00123 -0.00447 -0.00562 1.88695 A7 2.03353 -0.00067 0.00173 -0.01391 -0.01185 2.02168 A8 1.81769 -0.00208 -0.00611 -0.04526 -0.05281 1.76488 A9 1.86095 0.00070 0.00125 0.00637 0.00748 1.86843 A10 1.86185 0.00009 0.00047 0.00539 0.00569 1.86754 A11 1.87511 -0.00009 -0.00047 -0.00139 -0.00184 1.87327 A12 1.92085 -0.00044 0.00116 -0.00087 0.00026 1.92111 A13 1.91041 0.00024 0.00021 0.00221 0.00244 1.91284 A14 1.91892 0.00015 -0.00052 -0.00025 -0.00080 1.91812 A15 1.90870 0.00023 -0.00035 0.00119 0.00086 1.90956 A16 1.92902 -0.00009 -0.00004 -0.00087 -0.00091 1.92811 A17 2.05946 -0.00021 -0.00155 -0.00514 -0.00664 2.05282 A18 2.09980 -0.00009 0.00106 0.00341 0.00441 2.10421 A19 2.10096 0.00028 0.00049 0.00400 0.00443 2.10540 A20 2.06777 -0.00013 0.00019 -0.00546 -0.00549 2.06228 A21 2.09075 0.00013 0.00302 -0.00127 0.00179 2.09254 A22 2.01600 -0.00011 -0.00135 -0.00579 -0.00731 2.00870 A23 2.06802 -0.00042 -0.00034 -0.00054 -0.00090 2.06712 A24 2.08994 0.00071 0.00146 0.00404 0.00558 2.09552 A25 2.01643 -0.00026 -0.00136 -0.00381 -0.00521 2.01122 A26 2.06356 0.00015 -0.00116 -0.00444 -0.00570 2.05786 A27 2.09949 0.00007 0.00035 0.00215 0.00255 2.10204 A28 2.09922 -0.00022 0.00102 0.00282 0.00388 2.10310 A29 1.90329 0.00045 0.00059 0.00276 0.00327 1.90655 A30 1.90014 -0.00011 -0.00005 -0.00184 -0.00211 1.89803 A31 1.96153 -0.00069 -0.00066 -0.00586 -0.00645 1.95508 A32 1.85761 -0.00049 -0.00070 -0.00332 -0.00391 1.85370 A33 1.90745 0.00002 0.00133 0.00471 0.00612 1.91357 A34 1.93075 0.00084 -0.00051 0.00367 0.00323 1.93397 A35 1.80960 -0.00154 -0.00274 -0.00883 -0.01208 1.79752 A36 1.96144 -0.00001 -0.00144 -0.00121 -0.00294 1.95850 A37 1.90501 -0.00009 0.00108 -0.00286 -0.00169 1.90332 A38 1.89286 0.00031 -0.00016 0.00856 0.00824 1.90110 A39 1.90787 0.00014 0.00148 0.00538 0.00699 1.91487 A40 1.93295 0.00004 0.00002 -0.00196 -0.00154 1.93141 A41 1.86081 -0.00041 -0.00093 -0.00835 -0.00944 1.85137 A42 1.82107 -0.00318 0.00019 -0.01906 -0.01925 1.80182 D1 -1.34629 -0.00057 -0.01237 0.01465 0.00285 -1.34344 D2 2.51126 -0.00092 -0.01091 0.03438 0.02387 2.53513 D3 0.00456 -0.00088 0.00504 -0.03211 -0.02699 -0.02243 D4 -2.46361 -0.00090 0.00432 0.00342 0.00758 -2.45603 D5 2.47792 -0.00024 0.00295 -0.05036 -0.04713 2.43080 D6 0.00975 -0.00026 0.00223 -0.01483 -0.01255 -0.00280 D7 2.35624 0.00081 -0.00220 -0.00028 -0.00256 2.35368 D8 -0.17133 0.00034 -0.00120 0.01922 0.01806 -0.15327 D9 -0.24428 0.00107 0.00603 -0.02097 -0.01527 -0.25955 D10 1.29764 0.00240 -0.00626 0.10313 0.09640 1.39404 D11 -2.56635 0.00265 -0.00658 0.06869 0.06184 -2.50451 D12 0.15587 0.00007 -0.00230 0.00426 0.00190 0.15777 D13 -2.36375 -0.00072 -0.00213 0.03252 0.03056 -2.33319 D14 0.29457 0.00052 0.00451 -0.06484 -0.05923 0.23534 D15 -0.26106 0.00006 0.00157 0.00757 0.00919 -0.25187 D16 1.82793 -0.00006 0.00132 0.00593 0.00727 1.83520 D17 -2.33192 -0.00030 0.00214 0.00573 0.00788 -2.32405 D18 0.26726 -0.00034 -0.00033 -0.01689 -0.01727 0.24998 D19 -1.82296 0.00017 -0.00116 -0.01487 -0.01604 -1.83900 D20 2.33922 0.00003 -0.00055 -0.01439 -0.01495 2.32427 D21 -3.00478 -0.00027 0.00411 -0.01451 -0.01044 -3.01522 D22 0.64212 0.00001 0.00064 0.01421 0.01485 0.65697 D23 -0.09088 -0.00033 0.00411 -0.00296 0.00115 -0.08974 D24 -2.72716 -0.00005 0.00064 0.02577 0.02643 -2.70073 D25 -0.00607 -0.00029 -0.00016 0.00016 0.00004 -0.00603 D26 2.91788 -0.00031 0.00102 0.00323 0.00426 2.92214 D27 -2.91982 -0.00018 -0.00025 -0.01131 -0.01154 -2.93136 D28 0.00414 -0.00020 0.00094 -0.00825 -0.00732 -0.00319 D29 -0.60309 0.00010 0.00043 -0.02021 -0.01982 -0.62291 D30 1.51645 0.00022 0.00210 -0.01618 -0.01407 1.50238 D31 -2.74591 -0.00016 0.00149 -0.02295 -0.02172 -2.76762 D32 3.02947 0.00038 -0.00334 0.00765 0.00432 3.03380 D33 -1.13417 0.00049 -0.00167 0.01168 0.01007 -1.12411 D34 0.88665 0.00012 -0.00228 0.00491 0.00242 0.88908 D35 3.01230 -0.00012 0.00022 -0.00989 -0.00972 3.00258 D36 0.08832 -0.00014 -0.00088 -0.01287 -0.01377 0.07455 D37 -0.63476 -0.00013 -0.00070 -0.01166 -0.01237 -0.64713 D38 2.72444 -0.00015 -0.00180 -0.01464 -0.01642 2.70802 D39 -1.51170 0.00017 0.00042 0.00136 0.00168 -1.51002 D40 2.75141 0.00058 0.00095 0.00482 0.00572 2.75713 D41 0.60617 0.00006 0.00208 0.00539 0.00743 0.61361 D42 1.13873 0.00011 -0.00023 0.00047 0.00019 1.13892 D43 -0.88134 0.00051 0.00031 0.00392 0.00423 -0.87711 D44 -3.02658 -0.00001 0.00144 0.00450 0.00594 -3.02064 D45 -0.64139 0.00161 -0.00278 0.03352 0.03037 -0.61102 D46 -2.69067 0.00140 -0.00308 0.03300 0.02971 -2.66097 D47 1.52221 0.00121 -0.00399 0.02733 0.02295 1.54516 D48 -0.00421 -0.00010 -0.00198 0.00977 0.00786 0.00366 D49 -2.12211 -0.00008 -0.00343 0.01045 0.00709 -2.11502 D50 2.11587 0.00031 -0.00320 0.01854 0.01530 2.13118 D51 2.11129 0.00003 -0.00074 0.01268 0.01197 2.12325 D52 -0.00662 0.00005 -0.00219 0.01336 0.01120 0.00458 D53 -2.05182 0.00044 -0.00196 0.02145 0.01941 -2.03241 D54 -2.13214 -0.00007 -0.00109 0.01360 0.01278 -2.11936 D55 2.03315 -0.00005 -0.00254 0.01428 0.01201 2.04515 D56 -0.01206 0.00034 -0.00230 0.02237 0.02022 0.00816 D57 0.59387 -0.00057 -0.00716 0.02665 0.01985 0.61372 D58 -1.56611 -0.00079 -0.00525 0.02364 0.01895 -1.54716 D59 2.64317 -0.00074 -0.00648 0.02323 0.01700 2.66018 Item Value Threshold Converged? Maximum Force 0.002661 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.146999 0.001800 NO RMS Displacement 0.042262 0.001200 NO Predicted change in Energy=-8.826077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222754 -1.359347 -4.713637 2 1 0 -0.591851 -1.953019 -5.118402 3 6 0 0.217835 0.057802 -4.703138 4 1 0 -0.595235 0.652193 -5.119149 5 8 0 1.504939 0.497402 -5.001287 6 8 0 1.508698 -1.790500 -5.021056 7 6 0 2.251663 -0.641953 -5.402537 8 1 0 2.395894 -0.634186 -6.496632 9 1 0 3.218031 -0.646909 -4.889121 10 6 0 0.900190 0.034149 -1.981590 11 6 0 -0.151136 0.701290 -2.640808 12 6 0 -0.190792 -1.998232 -2.628820 13 6 0 0.880501 -1.352890 -1.979544 14 1 0 1.790015 0.575851 -1.671227 15 1 0 -0.083716 1.782787 -2.752556 16 1 0 -0.149133 -3.080279 -2.747954 17 1 0 1.757494 -1.915687 -1.669717 18 6 0 -1.587638 -1.407923 -2.561236 19 1 0 -2.089455 -1.767747 -1.651134 20 1 0 -2.176365 -1.792845 -3.409854 21 6 0 -1.564242 0.148255 -2.565203 22 1 0 -2.050384 0.528805 -1.655418 23 1 0 -2.147270 0.542868 -3.409742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086215 0.000000 3 C 1.417196 2.207133 0.000000 4 H 2.209036 2.605214 1.089701 0.000000 5 O 2.274700 3.227199 1.392400 2.109167 0.000000 6 O 1.390702 2.109075 2.276756 3.225354 2.287991 7 C 2.259582 3.144074 2.261697 3.140056 1.420116 8 H 2.903010 3.544779 2.905066 3.535404 2.076138 9 H 3.083837 4.034067 3.087456 4.035044 2.063180 10 C 3.140833 4.001827 2.805886 3.530234 3.114305 11 C 2.946632 3.657603 2.191671 2.518295 2.890678 12 C 2.219382 2.522084 2.949076 3.659244 3.838267 13 C 2.812106 3.518580 3.138016 4.006904 3.597838 14 H 3.931609 4.894025 3.454360 4.193257 3.343160 15 H 3.716553 4.451030 2.621312 2.672200 3.038557 16 H 2.638905 2.661905 3.715503 4.444426 4.540184 17 H 3.454039 4.173038 3.932792 4.901829 4.121425 18 C 2.812954 2.797824 3.161618 3.431015 4.375860 19 H 3.859019 3.781414 4.239216 4.485079 5.410555 20 H 2.764696 2.335696 3.290847 3.376370 4.618430 21 C 3.175214 3.446697 2.784734 2.777691 3.933990 22 H 4.252644 4.503224 3.828219 3.759005 4.882228 23 H 3.306899 3.401220 2.738957 2.311458 3.984183 6 7 8 9 10 6 O 0.000000 7 C 1.420101 0.000000 8 H 2.074007 1.103588 0.000000 9 H 2.060832 1.094298 1.805592 0.000000 10 C 3.596941 3.739849 4.803063 3.780208 0.000000 11 C 3.824872 3.899345 4.810222 4.268939 1.408876 12 C 2.941804 3.936824 4.848869 4.307565 2.395773 13 C 3.136388 3.755316 4.818406 3.798434 1.387181 14 H 4.110974 3.952067 5.011567 3.726824 1.086992 15 H 4.522196 4.284362 5.099836 4.622755 2.149464 16 H 3.094984 4.330828 5.149090 4.673723 3.374620 17 H 3.362892 3.974990 5.034770 3.755999 2.152695 18 C 3.972955 4.837348 5.652834 5.393760 2.933403 19 H 4.929868 5.846858 6.699416 6.317457 3.506282 20 H 4.021898 4.990267 5.637041 5.709721 3.852667 21 C 4.385538 4.820375 5.634804 5.376153 2.535163 22 H 5.419757 5.824018 6.675274 6.292483 3.009479 23 H 4.626775 4.972489 5.617356 5.691273 3.403737 11 12 13 14 15 11 C 0.000000 12 C 2.699840 0.000000 13 C 2.391903 1.409148 0.000000 14 H 2.173451 3.386220 2.154603 0.000000 15 H 1.089344 3.784558 3.370421 2.477263 0.000000 16 H 3.783087 1.089382 2.152783 4.276321 4.863508 17 H 3.381487 2.173134 1.087129 2.491751 4.270984 18 C 2.553164 1.517962 2.536357 4.016965 3.532565 19 H 3.291303 2.148003 3.016720 4.532454 4.224028 20 H 3.303588 2.143524 3.403495 4.936163 4.194802 21 C 1.519352 2.549082 2.928003 3.497580 2.213312 22 H 2.146599 3.285044 3.497989 3.840719 2.577589 23 H 2.144972 3.300732 3.847956 4.304153 2.495505 16 17 18 19 20 16 H 0.000000 17 H 2.480745 0.000000 18 C 2.213805 3.498934 0.000000 19 H 2.586620 3.849838 1.099809 0.000000 20 H 2.491037 4.303302 1.102233 1.761046 0.000000 21 C 3.529782 4.011943 1.556359 2.186879 2.203634 22 H 4.223017 4.525007 2.187592 2.296889 2.912727 23 H 4.190192 4.931467 2.199713 2.904305 2.335895 21 22 23 21 C 0.000000 22 H 1.099483 0.000000 23 H 1.099494 1.757054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.729577 0.716378 -0.839427 2 1 0 -0.482628 1.312952 -1.712914 3 6 0 -0.718741 -0.700776 -0.840798 4 1 0 -0.481364 -1.292235 -1.724698 5 8 0 -1.803840 -1.142724 -0.088455 6 8 0 -1.820617 1.145204 -0.091234 7 6 0 -2.602320 -0.004193 0.199477 8 1 0 -3.510066 -0.009688 -0.428117 9 1 0 -2.870514 -0.002764 1.260400 10 6 0 0.840353 -0.685253 1.492007 11 6 0 1.057399 -1.348312 0.268007 12 6 0 1.093375 1.351261 0.255754 13 6 0 0.855328 0.701821 1.483459 14 1 0 0.472949 -1.229810 2.358046 15 1 0 0.929125 -2.429696 0.239318 16 1 0 0.977299 2.433487 0.210301 17 1 0 0.496333 1.261788 2.343348 18 6 0 2.081075 0.764117 -0.736173 19 1 0 3.092561 1.122958 -0.495944 20 1 0 1.847379 1.152466 -1.740906 21 6 0 2.062158 -0.792099 -0.726738 22 1 0 3.062757 -1.173664 -0.477596 23 1 0 1.827524 -1.183304 -1.727134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9573132 0.9969613 0.9291492 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1822852411 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.003259 0.006778 -0.001598 Ang= -0.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492805522 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0096 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 -0.005013259 -0.001501001 0.014528777 2 1 0.001590493 -0.000804476 -0.000597834 3 6 -0.003808550 0.003834832 0.014655027 4 1 0.002525587 -0.000621335 0.000708302 5 8 0.001308834 0.000482340 -0.001069353 6 8 -0.000804285 -0.001340394 0.000785818 7 6 -0.001065065 0.000508264 0.001191982 8 1 -0.000066258 0.000009939 0.000039957 9 1 -0.000004324 0.000240916 -0.000120651 10 6 -0.002503312 0.001479027 -0.000279033 11 6 0.003145075 -0.003017112 -0.015466220 12 6 0.005839772 0.002598045 -0.014664787 13 6 -0.002328607 -0.002344965 -0.000088554 14 1 -0.000089447 0.000318811 -0.000403886 15 1 0.000151648 -0.000026664 0.000208212 16 1 0.000318286 0.000095834 0.000967430 17 1 -0.000204947 -0.000568364 -0.000335645 18 6 0.000658805 -0.000117759 -0.002910018 19 1 0.000904419 -0.000138121 -0.000988760 20 1 -0.000540115 0.000814358 0.003277624 21 6 0.000390044 0.000367644 -0.000766979 22 1 0.000644560 -0.000265243 -0.000603492 23 1 -0.001049352 -0.000004576 0.001932084 ------------------------------------------------------------------- Cartesian Forces: Max 0.015466220 RMS 0.003931875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016139226 RMS 0.002181873 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -7.64D-04 DEPred=-8.83D-04 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 2.4000D+00 1.1105D+00 Trust test= 8.65D-01 RLast= 3.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 0 0 0 0 Eigenvalues --- 0.00443 0.00572 0.01496 0.01581 0.01627 Eigenvalues --- 0.01964 0.02063 0.02075 0.02251 0.02461 Eigenvalues --- 0.02677 0.03394 0.03885 0.04332 0.04605 Eigenvalues --- 0.05407 0.05439 0.06487 0.07105 0.07646 Eigenvalues --- 0.07932 0.08154 0.09999 0.11732 0.12058 Eigenvalues --- 0.12370 0.12645 0.13709 0.14192 0.15516 Eigenvalues --- 0.15692 0.16058 0.18855 0.19876 0.20455 Eigenvalues --- 0.21875 0.23752 0.25054 0.27026 0.29463 Eigenvalues --- 0.30302 0.33229 0.33572 0.33735 0.33890 Eigenvalues --- 0.34420 0.34751 0.34964 0.35034 0.35094 Eigenvalues --- 0.35151 0.36933 0.39342 0.39503 0.41025 Eigenvalues --- 0.44536 0.45751 0.48108 0.50779 0.52084 Eigenvalues --- 0.539861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.07482341D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98170 0.01830 Iteration 1 RMS(Cart)= 0.03421144 RMS(Int)= 0.00076975 Iteration 2 RMS(Cart)= 0.00145558 RMS(Int)= 0.00016786 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00016786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016786 Iteration 1 RMS(Cart)= 0.00005168 RMS(Int)= 0.00001823 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00002004 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00002119 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00002158 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05265 -0.00056 -0.00006 0.00361 0.00337 2.05602 R2 2.67811 -0.00087 -0.00022 0.00544 0.00519 2.68330 R3 2.62805 -0.00084 -0.00006 -0.00021 -0.00029 2.62776 R4 4.19402 -0.01534 0.00000 0.00000 0.00000 4.19403 R5 4.41382 -0.00068 -0.00429 0.15077 0.14621 4.56003 R6 2.05924 -0.00203 -0.00007 -0.00284 -0.00269 2.05655 R7 2.63125 0.00062 -0.00003 0.00275 0.00271 2.63397 R8 4.14166 -0.01614 0.00000 0.00000 0.00000 4.14166 R9 4.36802 0.00044 -0.00377 0.18755 0.18399 4.55201 R10 2.68363 -0.00101 0.00001 -0.00225 -0.00219 2.68144 R11 2.68360 0.00013 0.00002 0.00001 0.00008 2.68369 R12 2.08548 -0.00005 0.00000 -0.00029 -0.00029 2.08519 R13 2.06792 -0.00006 -0.00002 0.00038 0.00036 2.06829 R14 2.66239 -0.00126 -0.00012 0.00182 0.00156 2.66395 R15 2.62139 0.00272 0.00024 0.00106 0.00122 2.62261 R16 2.05412 -0.00003 0.00003 -0.00087 -0.00084 2.05327 R17 2.05856 -0.00004 -0.00001 -0.00008 -0.00008 2.05848 R18 2.87116 -0.00102 0.00003 -0.00574 -0.00577 2.86538 R19 2.66290 -0.00277 -0.00015 0.00000 -0.00009 2.66282 R20 2.05863 -0.00019 -0.00001 -0.00041 -0.00042 2.05821 R21 2.86853 0.00090 0.00007 -0.00084 -0.00064 2.86789 R22 2.05438 0.00003 0.00002 -0.00045 -0.00043 2.05395 R23 2.07834 -0.00119 -0.00006 -0.00126 -0.00133 2.07701 R24 2.08292 -0.00272 -0.00009 -0.00838 -0.00840 2.07452 R25 2.94109 0.00104 0.00015 -0.00075 -0.00056 2.94053 R26 2.07772 -0.00088 -0.00007 -0.00009 -0.00016 2.07756 R27 2.07774 -0.00129 -0.00001 -0.00179 -0.00193 2.07582 A1 2.14920 0.00132 0.00015 0.00435 0.00391 2.15312 A2 2.02822 -0.00124 0.00007 -0.01591 -0.01554 2.01268 A3 1.89111 0.00023 0.00003 0.00008 0.00018 1.89129 A4 1.77082 -0.00209 0.00105 -0.04300 -0.04277 1.72805 A5 2.14743 0.00000 0.00008 -0.00451 -0.00452 2.14291 A6 1.88695 0.00030 0.00010 -0.00178 -0.00174 1.88521 A7 2.02168 -0.00030 0.00022 -0.00508 -0.00482 2.01686 A8 1.76488 -0.00137 0.00097 -0.04750 -0.04640 1.71849 A9 1.86843 -0.00077 -0.00014 0.00221 0.00200 1.87043 A10 1.86754 -0.00043 -0.00010 0.00073 0.00053 1.86807 A11 1.87327 0.00069 0.00003 0.00234 0.00238 1.87566 A12 1.92111 -0.00015 0.00000 -0.00085 -0.00088 1.92023 A13 1.91284 -0.00039 -0.00004 -0.00016 -0.00020 1.91265 A14 1.91812 -0.00028 0.00001 -0.00252 -0.00252 1.91561 A15 1.90956 0.00016 -0.00002 0.00267 0.00266 1.91221 A16 1.92811 -0.00001 0.00002 -0.00134 -0.00133 1.92678 A17 2.05282 0.00154 0.00012 0.00387 0.00387 2.05669 A18 2.10421 -0.00118 -0.00008 -0.00377 -0.00380 2.10041 A19 2.10540 -0.00034 -0.00008 0.00086 0.00083 2.10623 A20 2.06228 0.00070 0.00010 -0.00089 -0.00082 2.06145 A21 2.09254 -0.00209 -0.00003 -0.00832 -0.00835 2.08419 A22 2.00870 0.00111 0.00013 0.00070 0.00074 2.00943 A23 2.06712 0.00037 0.00002 -0.00484 -0.00515 2.06197 A24 2.09552 -0.00210 -0.00010 -0.01392 -0.01409 2.08143 A25 2.01122 0.00140 0.00010 0.00232 0.00210 2.01332 A26 2.05786 0.00052 0.00010 -0.00070 -0.00051 2.05735 A27 2.10204 0.00046 -0.00005 0.00471 0.00461 2.10666 A28 2.10310 -0.00099 -0.00007 -0.00266 -0.00279 2.10031 A29 1.90655 -0.00069 -0.00006 -0.01042 -0.01031 1.89625 A30 1.89803 0.00017 0.00004 0.01122 0.01104 1.90906 A31 1.95508 0.00120 0.00012 0.00561 0.00547 1.96054 A32 1.85370 -0.00016 0.00007 -0.00866 -0.00872 1.84498 A33 1.91357 -0.00040 -0.00011 -0.00108 -0.00114 1.91243 A34 1.93397 -0.00020 -0.00006 0.00243 0.00263 1.93660 A35 1.79752 -0.00324 0.00022 -0.02177 -0.02172 1.77580 A36 1.95850 0.00057 0.00005 -0.00085 -0.00065 1.95784 A37 1.90332 -0.00011 0.00003 -0.00529 -0.00542 1.89790 A38 1.90110 -0.00073 -0.00015 0.00427 0.00398 1.90508 A39 1.91487 -0.00054 -0.00013 -0.00033 -0.00040 1.91447 A40 1.93141 0.00067 0.00003 0.00655 0.00647 1.93788 A41 1.85137 0.00010 0.00017 -0.00471 -0.00437 1.84699 A42 1.80182 -0.00363 0.00035 -0.01958 -0.01973 1.78209 D1 -1.34344 -0.00175 -0.00005 -0.07934 -0.07933 -1.42277 D2 2.53513 -0.00223 -0.00044 -0.06171 -0.06209 2.47304 D3 -0.02243 0.00041 0.00049 0.01658 0.01710 -0.00534 D4 -2.45603 0.00051 -0.00014 0.03357 0.03335 -2.42268 D5 2.43080 0.00028 0.00086 -0.00586 -0.00497 2.42583 D6 -0.00280 0.00038 0.00023 0.01113 0.01128 0.00848 D7 2.35368 0.00076 0.00005 -0.01364 -0.01373 2.33995 D8 -0.15327 -0.00021 -0.00033 -0.00141 -0.00168 -0.15495 D9 -0.25955 -0.00027 0.00028 0.05148 0.05097 -0.20859 D10 1.39404 0.00038 -0.00176 -0.00760 -0.00966 1.38438 D11 -2.50451 0.00049 -0.00113 -0.02458 -0.02591 -2.53042 D12 0.15777 -0.00035 -0.00003 -0.01611 -0.01611 0.14166 D13 -2.33319 -0.00037 -0.00056 -0.00064 -0.00120 -2.33439 D14 0.23534 0.00001 0.00108 0.02088 0.02212 0.25746 D15 -0.25187 0.00018 -0.00017 0.01493 0.01478 -0.23709 D16 1.83520 0.00016 -0.00013 0.01280 0.01267 1.84787 D17 -2.32405 -0.00020 -0.00014 0.01048 0.01033 -2.31372 D18 0.24998 0.00014 0.00032 -0.00819 -0.00792 0.24206 D19 -1.83900 0.00007 0.00029 -0.00712 -0.00685 -1.84585 D20 2.32427 0.00016 0.00027 -0.00557 -0.00531 2.31896 D21 -3.01522 -0.00022 0.00019 -0.00888 -0.00861 -3.02383 D22 0.65697 -0.00001 -0.00027 0.00824 0.00799 0.66496 D23 -0.08974 -0.00013 -0.00002 -0.00380 -0.00379 -0.09353 D24 -2.70073 0.00009 -0.00048 0.01332 0.01281 -2.68792 D25 -0.00603 0.00026 0.00000 0.00179 0.00175 -0.00428 D26 2.92214 0.00009 -0.00008 0.00847 0.00839 2.93053 D27 -2.93136 0.00027 0.00021 -0.00270 -0.00249 -2.93385 D28 -0.00319 0.00010 0.00013 0.00399 0.00415 0.00096 D29 -0.62291 0.00020 0.00036 -0.00177 -0.00138 -0.62429 D30 1.50238 -0.00018 0.00026 -0.00641 -0.00605 1.49633 D31 -2.76762 -0.00052 0.00040 -0.01256 -0.01203 -2.77966 D32 3.03380 0.00049 -0.00008 0.01521 0.01510 3.04889 D33 -1.12411 0.00011 -0.00018 0.01057 0.01043 -1.11368 D34 0.88908 -0.00023 -0.00004 0.00442 0.00445 0.89352 D35 3.00258 0.00039 0.00018 0.02146 0.02161 3.02420 D36 0.07455 0.00038 0.00025 0.01384 0.01406 0.08861 D37 -0.64713 0.00009 0.00023 -0.01330 -0.01302 -0.66015 D38 2.70802 0.00008 0.00030 -0.02092 -0.02058 2.68744 D39 -1.51002 0.00003 -0.00003 0.02328 0.02328 -1.48674 D40 2.75713 0.00050 -0.00010 0.03309 0.03327 2.79040 D41 0.61361 -0.00016 -0.00014 0.01843 0.01831 0.63192 D42 1.13892 -0.00051 0.00000 -0.01222 -0.01227 1.12665 D43 -0.87711 -0.00003 -0.00008 -0.00241 -0.00228 -0.87940 D44 -3.02064 -0.00069 -0.00011 -0.01707 -0.01724 -3.03788 D45 -0.61102 -0.00006 -0.00056 -0.03115 -0.03180 -0.64282 D46 -2.66097 0.00074 -0.00054 -0.02000 -0.02058 -2.68155 D47 1.54516 0.00143 -0.00042 -0.01486 -0.01545 1.52971 D48 0.00366 0.00029 -0.00014 -0.00979 -0.01008 -0.00642 D49 -2.11502 0.00042 -0.00013 -0.00229 -0.00250 -2.11751 D50 2.13118 0.00022 -0.00028 -0.00020 -0.00074 2.13044 D51 2.12325 -0.00006 -0.00022 -0.02001 -0.02030 2.10295 D52 0.00458 0.00007 -0.00020 -0.01250 -0.01272 -0.00814 D53 -2.03241 -0.00013 -0.00036 -0.01042 -0.01096 -2.04337 D54 -2.11936 -0.00062 -0.00023 -0.02982 -0.03010 -2.14946 D55 2.04515 -0.00049 -0.00022 -0.02231 -0.02252 2.02263 D56 0.00816 -0.00069 -0.00037 -0.02023 -0.02076 -0.01260 D57 0.61372 -0.00031 -0.00036 -0.01629 -0.01626 0.59745 D58 -1.54716 -0.00098 -0.00035 -0.02250 -0.02255 -1.56971 D59 2.66018 -0.00075 -0.00031 -0.02286 -0.02295 2.63722 Item Value Threshold Converged? Maximum Force 0.002758 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.119581 0.001800 NO RMS Displacement 0.034741 0.001200 NO Predicted change in Energy=-4.058156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193717 -1.333985 -4.735672 2 1 0 -0.613720 -1.910926 -5.181682 3 6 0 0.223190 0.085568 -4.720335 4 1 0 -0.562730 0.696014 -5.160827 5 8 0 1.527199 0.492657 -4.997139 6 8 0 1.476383 -1.795843 -5.009689 7 6 0 2.257490 -0.665631 -5.369279 8 1 0 2.435379 -0.666386 -6.458282 9 1 0 3.208157 -0.689799 -4.827470 10 6 0 0.893131 0.042274 -2.006241 11 6 0 -0.168839 0.704723 -2.654814 12 6 0 -0.179933 -2.000291 -2.651906 13 6 0 0.888436 -1.345542 -2.007345 14 1 0 1.777329 0.593410 -1.697979 15 1 0 -0.113472 1.788025 -2.754639 16 1 0 -0.132388 -3.083681 -2.753250 17 1 0 1.768651 -1.903720 -1.699098 18 6 0 -1.577556 -1.417972 -2.548321 19 1 0 -2.041362 -1.780395 -1.620113 20 1 0 -2.197733 -1.811924 -3.363994 21 6 0 -1.571735 0.138063 -2.555154 22 1 0 -2.040088 0.514304 -1.634414 23 1 0 -2.178707 0.530943 -3.382123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087999 0.000000 3 C 1.419942 2.213424 0.000000 4 H 2.207683 2.607522 1.088277 0.000000 5 O 2.276655 3.224097 1.393837 2.106169 0.000000 6 O 1.390550 2.100323 2.279019 3.223380 2.289099 7 C 2.259936 3.135252 2.263582 3.138657 1.418959 8 H 2.904844 3.532081 2.911988 3.539516 2.074394 9 H 3.083869 4.027824 3.085887 4.031276 2.062186 10 C 3.135772 4.021072 2.795890 3.535297 3.090365 11 C 2.935600 3.663960 2.191670 2.536795 2.899656 12 C 2.219383 2.568253 2.965083 3.702875 3.824815 13 C 2.815410 3.557042 3.138621 4.027193 3.567332 14 H 3.930681 4.911721 3.436261 4.180636 3.310162 15 H 3.710230 4.452305 2.622148 2.680310 3.065711 16 H 2.664165 2.739401 3.746998 4.501968 4.536459 17 H 3.467822 4.219494 3.933648 4.917064 4.083870 18 C 2.815842 2.847204 3.197024 3.510555 4.391664 19 H 3.860255 3.839267 4.268652 4.566794 5.413473 20 H 2.798028 2.413066 3.361697 3.491647 4.674759 21 C 3.168344 3.466236 2.812920 2.849374 3.961365 22 H 4.245452 4.527623 3.850864 3.827688 4.902440 23 H 3.307333 3.413256 2.785369 2.408821 4.042707 6 7 8 9 10 6 O 0.000000 7 C 1.420145 0.000000 8 H 2.072141 1.103437 0.000000 9 H 2.062906 1.094490 1.804794 0.000000 10 C 3.569253 3.697652 4.764598 3.722178 0.000000 11 C 3.808547 3.890150 4.809185 4.250791 1.409704 12 C 2.888654 3.886704 4.807042 4.234338 2.395918 13 C 3.092333 3.693127 4.760790 3.710014 1.387824 14 H 4.094695 3.910777 4.967957 3.672547 1.086546 15 H 4.522942 4.298631 5.122279 4.633515 2.149651 16 H 3.055845 4.289766 5.115076 4.603509 3.373619 17 H 3.325218 3.904108 4.962394 3.651368 2.155867 18 C 3.940515 4.819896 5.652992 5.350495 2.920696 19 H 4.885079 5.811976 6.685065 6.247718 3.475984 20 H 4.025879 5.018383 5.687935 5.711793 3.851621 21 C 4.365290 4.819563 5.651416 5.356878 2.527063 22 H 5.393963 5.814692 6.685322 6.260155 2.994135 23 H 4.628454 5.006039 5.673283 5.709425 3.401182 11 12 13 14 15 11 C 0.000000 12 C 2.705038 0.000000 13 C 2.395962 1.409102 0.000000 14 H 2.171519 3.386464 2.155313 0.000000 15 H 1.089300 3.790292 3.373650 2.473614 0.000000 16 H 3.789858 1.089158 2.149322 4.275701 4.871743 17 H 3.386921 2.171208 1.086902 2.497146 4.276159 18 C 2.549835 1.517621 2.525672 4.002998 3.530514 19 H 3.279140 2.139595 2.987099 4.497045 4.211594 20 H 3.309510 2.148039 3.403300 4.935824 4.204175 21 C 1.516296 2.553240 2.924658 3.486879 2.211041 22 H 2.139871 3.289173 3.489178 3.818766 2.566928 23 H 2.144469 3.306881 3.849491 4.300054 2.497836 16 17 18 19 20 16 H 0.000000 17 H 2.473356 0.000000 18 C 2.214744 3.486291 0.000000 19 H 2.574245 3.812826 1.099107 0.000000 20 H 2.501205 4.302616 1.097789 1.751162 0.000000 21 C 3.534204 4.007479 1.556061 2.185253 2.201940 22 H 4.223341 4.511930 2.186974 2.294744 2.903039 23 H 4.201001 4.933740 2.203379 2.909609 2.343014 21 22 23 21 C 0.000000 22 H 1.099398 0.000000 23 H 1.098475 1.753277 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.721255 0.691594 -0.875923 2 1 0 -0.505169 1.272025 -1.770433 3 6 0 -0.728923 -0.728075 -0.849138 4 1 0 -0.522525 -1.335102 -1.728493 5 8 0 -1.813540 -1.138768 -0.076016 6 8 0 -1.789971 1.149905 -0.113409 7 6 0 -2.581982 0.017936 0.215495 8 1 0 -3.505194 0.020347 -0.388860 9 1 0 -2.824557 0.037955 1.282578 10 6 0 0.820002 -0.692470 1.478214 11 6 0 1.059441 -1.350191 0.254556 12 6 0 1.067309 1.354833 0.258454 13 6 0 0.821451 0.695354 1.479195 14 1 0 0.450473 -1.247060 2.336386 15 1 0 0.949140 -2.433459 0.223910 16 1 0 0.959753 2.438270 0.229116 17 1 0 0.453876 1.250082 2.338568 18 6 0 2.088066 0.776778 -0.704396 19 1 0 3.085582 1.138786 -0.418129 20 1 0 1.905193 1.174377 -1.711180 21 6 0 2.080114 -0.779250 -0.710538 22 1 0 3.075677 -1.155872 -0.435429 23 1 0 1.880506 -1.168496 -1.718155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9594939 1.0036508 0.9333010 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7605079881 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000626 0.002728 0.000007 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493037542 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0096 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 -0.002961692 -0.004296293 0.015950104 2 1 0.000747407 0.000340314 0.001658646 3 6 -0.003631041 0.001482283 0.015114695 4 1 0.001367044 0.000055937 0.001092120 5 8 -0.000619806 0.000920374 0.000415874 6 8 0.001631031 0.000324828 -0.001385772 7 6 -0.000592470 -0.000760568 0.000140502 8 1 0.000127784 0.000402748 -0.000096502 9 1 -0.000108992 -0.000001041 0.000005392 10 6 -0.001292638 0.000733906 0.000204312 11 6 0.004993192 -0.002797314 -0.015734275 12 6 0.002753498 0.005212375 -0.015011125 13 6 -0.001813376 -0.000927228 -0.000676089 14 1 0.000372024 0.000231985 -0.000219447 15 1 0.000319074 -0.000015495 0.000135111 16 1 0.000186237 0.000152563 -0.000710007 17 1 0.000315065 -0.000057195 -0.000330715 18 6 -0.000445171 -0.000616252 -0.000098837 19 1 0.000223112 0.000324374 -0.000079761 20 1 -0.000839404 0.000163624 0.000409032 21 6 -0.000212543 -0.000142791 -0.001042241 22 1 0.000500099 -0.000359768 -0.000491885 23 1 -0.001018436 -0.000371365 0.000750867 ------------------------------------------------------------------- Cartesian Forces: Max 0.015950104 RMS 0.003979587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016655754 RMS 0.002193728 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -2.32D-04 DEPred=-4.06D-04 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 2.4000D+00 8.9138D-01 Trust test= 5.72D-01 RLast= 2.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 0 0 0 0 Eigenvalues --- 0.00520 0.00599 0.01488 0.01631 0.01655 Eigenvalues --- 0.01961 0.02077 0.02099 0.02268 0.02463 Eigenvalues --- 0.02876 0.03433 0.03919 0.04466 0.04575 Eigenvalues --- 0.05370 0.05447 0.06402 0.07118 0.07629 Eigenvalues --- 0.08012 0.08621 0.09988 0.11744 0.12074 Eigenvalues --- 0.12405 0.13118 0.13551 0.13967 0.15536 Eigenvalues --- 0.15705 0.16187 0.18771 0.19908 0.21529 Eigenvalues --- 0.22354 0.23437 0.25059 0.26359 0.29972 Eigenvalues --- 0.30578 0.33228 0.33461 0.33723 0.33852 Eigenvalues --- 0.34420 0.34837 0.34963 0.35040 0.35095 Eigenvalues --- 0.35176 0.36147 0.38642 0.39442 0.40154 Eigenvalues --- 0.44759 0.46171 0.47258 0.51113 0.51927 Eigenvalues --- 0.537291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.28055130D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.69560 0.31450 -0.01010 Iteration 1 RMS(Cart)= 0.01298935 RMS(Int)= 0.00015275 Iteration 2 RMS(Cart)= 0.00021366 RMS(Int)= 0.00005476 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005476 Iteration 1 RMS(Cart)= 0.00002958 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00001122 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00001186 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05602 -0.00052 -0.00099 -0.00145 -0.00242 2.05360 R2 2.68330 -0.00184 -0.00146 -0.00312 -0.00461 2.67869 R3 2.62776 0.00142 0.00012 0.00146 0.00158 2.62934 R4 4.19403 -0.01666 0.00000 0.00000 0.00000 4.19402 R5 4.56003 0.00024 -0.04214 0.03203 -0.00996 4.55007 R6 2.05655 -0.00043 0.00086 -0.00336 -0.00257 2.05397 R7 2.63397 -0.00062 -0.00081 0.00064 -0.00018 2.63379 R8 4.14166 -0.01601 0.00000 0.00000 0.00000 4.14166 R9 4.55201 -0.00078 -0.05392 0.03031 -0.02371 4.52830 R10 2.68144 -0.00005 0.00066 -0.00104 -0.00037 2.68107 R11 2.68369 -0.00042 -0.00004 -0.00040 -0.00043 2.68325 R12 2.08519 0.00012 0.00009 0.00020 0.00029 2.08548 R13 2.06829 -0.00009 -0.00010 -0.00011 -0.00021 2.06807 R14 2.66395 -0.00112 -0.00041 -0.00308 -0.00344 2.66051 R15 2.62261 0.00107 -0.00050 0.00416 0.00367 2.62628 R16 2.05327 0.00036 0.00024 0.00044 0.00068 2.05395 R17 2.05848 -0.00001 0.00003 -0.00009 -0.00006 2.05841 R18 2.86538 0.00159 0.00174 0.00036 0.00213 2.86752 R19 2.66282 -0.00108 0.00011 -0.00420 -0.00413 2.65869 R20 2.05821 -0.00008 0.00013 -0.00032 -0.00018 2.05803 R21 2.86789 -0.00089 0.00016 -0.00070 -0.00059 2.86730 R22 2.05395 0.00019 0.00012 0.00023 0.00035 2.05430 R23 2.07701 -0.00027 0.00044 -0.00160 -0.00116 2.07585 R24 2.07452 -0.00096 0.00261 -0.00368 -0.00104 2.07348 R25 2.94053 0.00042 0.00009 -0.00062 -0.00051 2.94002 R26 2.07756 -0.00075 0.00009 -0.00175 -0.00166 2.07590 R27 2.07582 -0.00145 0.00059 -0.00214 -0.00154 2.07428 A1 2.15312 -0.00036 -0.00128 0.01038 0.00915 2.16227 A2 2.01268 0.00038 0.00469 -0.00520 -0.00051 2.01217 A3 1.89129 -0.00034 -0.00007 0.00005 -0.00004 1.89124 A4 1.72805 0.00094 0.01244 0.00273 0.01502 1.74307 A5 2.14291 0.00052 0.00133 0.01023 0.01150 2.15441 A6 1.88521 0.00089 0.00047 0.00150 0.00202 1.88722 A7 2.01686 -0.00134 0.00135 -0.00542 -0.00414 2.01272 A8 1.71849 0.00128 0.01359 0.00502 0.01853 1.73702 A9 1.87043 -0.00033 -0.00053 -0.00149 -0.00203 1.86840 A10 1.86807 -0.00032 -0.00010 -0.00091 -0.00101 1.86705 A11 1.87566 0.00010 -0.00074 0.00160 0.00086 1.87652 A12 1.92023 -0.00039 0.00027 -0.00143 -0.00116 1.91906 A13 1.91265 0.00001 0.00008 -0.00035 -0.00027 1.91238 A14 1.91561 0.00044 0.00076 0.00042 0.00117 1.91678 A15 1.91221 -0.00013 -0.00080 0.00052 -0.00028 1.91194 A16 1.92678 -0.00002 0.00039 -0.00069 -0.00030 1.92648 A17 2.05669 0.00002 -0.00125 0.00193 0.00073 2.05742 A18 2.10041 -0.00021 0.00120 -0.00295 -0.00180 2.09861 A19 2.10623 0.00012 -0.00021 -0.00110 -0.00137 2.10486 A20 2.06145 0.00023 0.00019 0.00118 0.00136 2.06281 A21 2.08419 -0.00116 0.00256 -0.00545 -0.00287 2.08131 A22 2.00943 0.00094 -0.00030 0.00446 0.00418 2.01361 A23 2.06197 0.00013 0.00156 0.00085 0.00246 2.06443 A24 2.08143 -0.00031 0.00435 -0.00358 0.00080 2.08223 A25 2.01332 0.00030 -0.00069 0.00405 0.00339 2.01672 A26 2.05735 0.00091 0.00010 0.00143 0.00148 2.05883 A27 2.10666 -0.00051 -0.00138 -0.00041 -0.00180 2.10485 A28 2.10031 -0.00041 0.00089 -0.00298 -0.00210 2.09821 A29 1.89625 0.00065 0.00317 -0.00459 -0.00152 1.89472 A30 1.90906 -0.00116 -0.00338 0.00530 0.00197 1.91104 A31 1.96054 -0.00014 -0.00173 0.00197 0.00032 1.96086 A32 1.84498 0.00026 0.00262 -0.00215 0.00053 1.84551 A33 1.91243 -0.00051 0.00041 -0.00081 -0.00037 1.91206 A34 1.93660 0.00092 -0.00077 -0.00009 -0.00093 1.93567 A35 1.77580 -0.00376 0.00649 -0.01313 -0.00669 1.76911 A36 1.95784 0.00073 0.00017 0.00160 0.00168 1.95952 A37 1.89790 0.00017 0.00163 -0.00334 -0.00164 1.89626 A38 1.90508 -0.00073 -0.00113 0.00521 0.00412 1.90920 A39 1.91447 -0.00061 0.00019 -0.00163 -0.00142 1.91305 A40 1.93788 0.00014 -0.00198 -0.00040 -0.00233 1.93555 A41 1.84699 0.00028 0.00124 -0.00170 -0.00053 1.84646 A42 1.78209 -0.00443 0.00581 -0.01518 -0.00921 1.77287 D1 -1.42277 0.00102 0.02418 0.01574 0.04006 -1.38271 D2 2.47304 0.00159 0.01914 0.00883 0.02799 2.50103 D3 -0.00534 -0.00063 -0.00548 -0.00117 -0.00676 -0.01210 D4 -2.42268 -0.00017 -0.01008 -0.00641 -0.01664 -2.43932 D5 2.42583 -0.00090 0.00104 0.00303 0.00412 2.42995 D6 0.00848 -0.00044 -0.00356 -0.00221 -0.00577 0.00272 D7 2.33995 -0.00022 0.00415 0.01412 0.01832 2.35827 D8 -0.15495 0.00033 0.00069 0.00342 0.00410 -0.15084 D9 -0.20859 0.00090 -0.01567 -0.01973 -0.03532 -0.24390 D10 1.38438 0.00042 0.00391 -0.00303 0.00071 1.38509 D11 -2.53042 0.00082 0.00851 0.00576 0.01410 -2.51631 D12 0.14166 0.00035 0.00492 0.00013 0.00504 0.14670 D13 -2.33439 -0.00001 0.00068 -0.01174 -0.01099 -2.34538 D14 0.25746 0.00018 -0.00733 0.00664 -0.00076 0.25670 D15 -0.23709 -0.00016 -0.00441 0.00183 -0.00256 -0.23966 D16 1.84787 0.00021 -0.00378 0.00248 -0.00129 1.84658 D17 -2.31372 -0.00006 -0.00306 0.00048 -0.00258 -2.31630 D18 0.24206 -0.00013 0.00224 -0.00312 -0.00088 0.24118 D19 -1.84585 0.00003 0.00192 -0.00258 -0.00065 -1.84651 D20 2.31896 -0.00014 0.00147 -0.00232 -0.00085 2.31811 D21 -3.02383 0.00008 0.00252 0.00386 0.00634 -3.01749 D22 0.66496 -0.00023 -0.00228 0.00208 -0.00020 0.66476 D23 -0.09353 -0.00025 0.00117 -0.00739 -0.00623 -0.09976 D24 -2.68792 -0.00056 -0.00363 -0.00916 -0.01278 -2.70069 D25 -0.00428 -0.00045 -0.00053 -0.00058 -0.00108 -0.00536 D26 2.93053 -0.00053 -0.00251 -0.01152 -0.01403 2.91650 D27 -2.93385 -0.00008 0.00064 0.01094 0.01159 -2.92226 D28 0.00096 -0.00016 -0.00134 -0.00001 -0.00135 -0.00039 D29 -0.62429 0.00029 0.00022 -0.00334 -0.00316 -0.62745 D30 1.49633 0.00011 0.00170 -0.00666 -0.00499 1.49134 D31 -2.77966 0.00014 0.00344 -0.00768 -0.00430 -2.78396 D32 3.04889 0.00018 -0.00455 -0.00420 -0.00875 3.04014 D33 -1.11368 0.00000 -0.00307 -0.00751 -0.01058 -1.12426 D34 0.89352 0.00003 -0.00133 -0.00853 -0.00990 0.88363 D35 3.02420 -0.00027 -0.00668 -0.00374 -0.01042 3.01377 D36 0.08861 -0.00018 -0.00442 0.00685 0.00244 0.09104 D37 -0.66015 0.00006 0.00384 0.00010 0.00392 -0.65623 D38 2.68744 0.00015 0.00610 0.01069 0.01678 2.70422 D39 -1.48674 0.00013 -0.00707 0.00116 -0.00595 -1.49269 D40 2.79040 0.00008 -0.01007 0.00338 -0.00680 2.78360 D41 0.63192 -0.00017 -0.00550 -0.00174 -0.00726 0.62466 D42 1.12665 0.00040 0.00374 0.00402 0.00776 1.13441 D43 -0.87940 0.00036 0.00074 0.00624 0.00691 -0.87249 D44 -3.03788 0.00011 0.00531 0.00112 0.00645 -3.03143 D45 -0.64282 0.00137 0.00999 0.00749 0.01732 -0.62549 D46 -2.68155 0.00105 0.00656 0.01139 0.01785 -2.66370 D47 1.52971 0.00101 0.00493 0.01368 0.01848 1.54819 D48 -0.00642 -0.00012 0.00315 0.00338 0.00661 0.00018 D49 -2.11751 -0.00039 0.00083 0.00767 0.00856 -2.10896 D50 2.13044 -0.00044 0.00038 0.01098 0.01145 2.14189 D51 2.10295 0.00026 0.00630 -0.00170 0.00463 2.10758 D52 -0.00814 -0.00002 0.00399 0.00260 0.00658 -0.00156 D53 -2.04337 -0.00007 0.00353 0.00591 0.00948 -2.03390 D54 -2.14946 0.00081 0.00929 -0.00486 0.00451 -2.14496 D55 2.02263 0.00054 0.00698 -0.00057 0.00645 2.02909 D56 -0.01260 0.00049 0.00652 0.00274 0.00935 -0.00325 D57 0.59745 -0.00054 0.00515 0.00069 0.00577 0.60322 D58 -1.56971 -0.00105 0.00705 -0.00472 0.00234 -1.56737 D59 2.63722 -0.00056 0.00716 -0.00154 0.00561 2.64283 Item Value Threshold Converged? Maximum Force 0.002143 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.054288 0.001800 NO RMS Displacement 0.012898 0.001200 NO Predicted change in Energy=-1.612899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208546 -1.345284 -4.729157 2 1 0 -0.595114 -1.939654 -5.155556 3 6 0 0.222512 0.072093 -4.716853 4 1 0 -0.568423 0.682595 -5.144747 5 8 0 1.520365 0.495476 -4.997654 6 8 0 1.494674 -1.793805 -5.013166 7 6 0 2.260396 -0.654388 -5.375878 8 1 0 2.431755 -0.650202 -6.466074 9 1 0 3.214582 -0.668827 -4.840172 10 6 0 0.890234 0.039160 -2.004622 11 6 0 -0.165537 0.705850 -2.655011 12 6 0 -0.189646 -2.001890 -2.646859 13 6 0 0.878860 -1.350560 -2.003837 14 1 0 1.781341 0.585328 -1.706307 15 1 0 -0.102555 1.788034 -2.761832 16 1 0 -0.143565 -3.084500 -2.755893 17 1 0 1.761178 -1.910992 -1.705196 18 6 0 -1.584555 -1.412657 -2.550616 19 1 0 -2.053495 -1.773607 -1.625145 20 1 0 -2.203469 -1.801256 -3.369075 21 6 0 -1.571196 0.143069 -2.555117 22 1 0 -2.035104 0.518407 -1.632805 23 1 0 -2.180985 0.537494 -3.378190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086720 0.000000 3 C 1.417500 2.215424 0.000000 4 H 2.211038 2.622407 1.086915 0.000000 5 O 2.276260 3.229558 1.393744 2.102304 0.000000 6 O 1.391386 2.099705 2.277668 3.225870 2.289478 7 C 2.259574 3.139170 2.261650 3.137381 1.418763 8 H 2.905629 3.541480 2.908993 3.538831 2.073517 9 H 3.083208 4.028430 3.084906 4.028676 2.061741 10 C 3.131210 4.006289 2.793408 3.521658 3.092495 11 C 2.940948 3.665509 2.191671 2.522231 2.893872 12 C 2.219382 2.542015 2.959080 3.686377 3.832390 13 C 2.806549 3.528875 3.132919 4.011690 3.575236 14 H 3.916449 4.890848 3.428811 4.165780 3.302900 15 H 3.712793 4.457374 2.621493 2.667829 3.050159 16 H 2.653794 2.696841 3.734094 4.480863 4.539866 17 H 3.446017 4.178268 3.920484 4.897372 4.085261 18 C 2.822373 2.835918 3.187876 3.485989 4.389702 19 H 3.864606 3.823382 4.259750 4.541582 5.412488 20 H 2.806341 2.407795 3.348332 3.463510 4.668424 21 C 3.179486 3.471708 2.809899 2.828927 3.955746 22 H 4.253788 4.530498 3.848036 3.809442 4.895313 23 H 3.328637 3.436609 2.790236 2.396275 4.040349 6 7 8 9 10 6 O 0.000000 7 C 1.419916 0.000000 8 H 2.072894 1.103589 0.000000 9 H 2.062422 1.094376 1.804639 0.000000 10 C 3.574415 3.704554 4.770331 3.734190 0.000000 11 C 3.816473 3.890825 4.807183 4.253219 1.407882 12 C 2.911983 3.907175 4.825475 4.263384 2.396768 13 C 3.103506 3.709981 4.776352 3.736997 1.389767 14 H 4.083842 3.902838 4.960339 3.667178 1.086905 15 H 4.522080 4.287446 5.107752 4.621586 2.148850 16 H 3.073272 4.306831 5.130645 4.632153 3.374967 17 H 3.320757 3.911800 4.970435 3.671979 2.156686 18 C 3.961196 4.831224 5.660644 5.369083 2.920696 19 H 4.905975 5.824973 6.694333 6.269734 3.477883 20 H 4.047141 5.026794 5.692243 5.727285 3.849657 21 C 4.380987 4.824286 5.652299 5.365102 2.524377 22 H 5.406708 5.816989 6.684233 6.265455 2.987562 23 H 4.649577 5.013702 5.676533 5.718806 3.401090 11 12 13 14 15 11 C 0.000000 12 C 2.707860 0.000000 13 C 2.396583 1.406916 0.000000 14 H 2.169077 3.385724 2.156538 0.000000 15 H 1.089265 3.792668 3.374685 2.471780 0.000000 16 H 3.791756 1.089062 2.148835 4.274873 4.872710 17 H 3.385593 2.168112 1.087087 2.496402 4.274666 18 C 2.551976 1.517309 2.524130 4.004255 3.533463 19 H 3.282182 2.137743 2.986818 4.503013 4.217050 20 H 3.308872 2.148798 3.401139 4.933486 4.203044 21 C 1.517425 2.553027 2.921919 3.486485 2.214847 22 H 2.139000 3.284192 3.481650 3.817739 2.573208 23 H 2.147874 3.308889 3.849187 4.300873 2.502722 16 17 18 19 20 16 H 0.000000 17 H 2.471666 0.000000 18 C 2.216675 3.486689 0.000000 19 H 2.577764 3.817986 1.098493 0.000000 20 H 2.503180 4.301042 1.097241 1.750584 0.000000 21 C 3.534918 4.005777 1.555790 2.184286 2.200612 22 H 4.221396 4.507658 2.185036 2.292101 2.902381 23 H 4.202044 4.933016 2.200840 2.903550 2.338875 21 22 23 21 C 0.000000 22 H 1.098521 0.000000 23 H 1.097662 1.751575 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.724785 0.701681 -0.863176 2 1 0 -0.495208 1.298150 -1.742083 3 6 0 -0.724932 -0.715737 -0.847887 4 1 0 -0.504860 -1.324156 -1.721260 5 8 0 -1.809668 -1.141097 -0.083074 6 8 0 -1.804100 1.148247 -0.107124 7 6 0 -2.589041 0.007954 0.208723 8 1 0 -3.507818 0.005045 -0.402627 9 1 0 -2.840057 0.019855 1.273857 10 6 0 0.820699 -0.687994 1.478781 11 6 0 1.056095 -1.351789 0.259725 12 6 0 1.077949 1.355977 0.253830 13 6 0 0.828736 0.701742 1.474193 14 1 0 0.437631 -1.236236 2.335550 15 1 0 0.935004 -2.433929 0.231305 16 1 0 0.966294 2.438658 0.216539 17 1 0 0.451666 1.260113 2.327303 18 6 0 2.092603 0.769172 -0.709687 19 1 0 3.091330 1.129632 -0.428085 20 1 0 1.908507 1.160103 -1.718259 21 6 0 2.080516 -0.786568 -0.706539 22 1 0 3.073636 -1.162398 -0.425094 23 1 0 1.886981 -1.178667 -1.713348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9635683 1.0015171 0.9301335 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6510943009 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000321 0.000214 0.000066 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493223925 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0096 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 -0.003719359 -0.003902238 0.014362046 2 1 0.000473066 0.000591626 0.000536322 3 6 -0.003396213 0.002866675 0.014574564 4 1 0.000534888 -0.000302775 0.000415306 5 8 -0.000164969 0.000295953 0.000271321 6 8 0.000472131 0.000117762 0.000038314 7 6 -0.000090946 -0.000221224 0.000105344 8 1 0.000052096 0.000071678 -0.000028059 9 1 0.000006009 -0.000016853 0.000017646 10 6 -0.000358966 -0.000013145 0.000244720 11 6 0.003836417 -0.003893364 -0.014943220 12 6 0.003613216 0.004694288 -0.014682533 13 6 -0.000606777 -0.000020983 -0.000066135 14 1 0.000161356 -0.000005311 0.000010760 15 1 0.000062603 -0.000067531 0.000127854 16 1 -0.000003146 0.000067248 -0.000125153 17 1 0.000138786 0.000060570 0.000010370 18 6 0.000348672 -0.000488910 -0.000448904 19 1 0.000070204 0.000115625 0.000083064 20 1 -0.000965476 -0.000118138 0.000038743 21 6 0.000297203 0.000277107 -0.000756283 22 1 0.000221547 -0.000142597 -0.000048721 23 1 -0.000982341 0.000034538 0.000262635 ------------------------------------------------------------------- Cartesian Forces: Max 0.014943220 RMS 0.003763469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015307418 RMS 0.001972472 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.86D-04 DEPred=-1.61D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.86D-02 DXNew= 2.4000D+00 2.9571D-01 Trust test= 1.16D+00 RLast= 9.86D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 1 0 0 0 0 Eigenvalues --- 0.00505 0.00573 0.01476 0.01618 0.01642 Eigenvalues --- 0.01886 0.02035 0.02094 0.02261 0.02466 Eigenvalues --- 0.02862 0.03435 0.03906 0.04313 0.04473 Eigenvalues --- 0.05285 0.05384 0.06152 0.07108 0.07616 Eigenvalues --- 0.08042 0.08480 0.09984 0.11753 0.12067 Eigenvalues --- 0.12404 0.13187 0.13594 0.14065 0.15500 Eigenvalues --- 0.15776 0.16176 0.18803 0.19921 0.21517 Eigenvalues --- 0.22549 0.23338 0.25123 0.25477 0.29885 Eigenvalues --- 0.30363 0.33234 0.33687 0.33721 0.34255 Eigenvalues --- 0.34420 0.34504 0.34899 0.34969 0.35095 Eigenvalues --- 0.35194 0.35592 0.38225 0.39429 0.39880 Eigenvalues --- 0.45743 0.46040 0.48282 0.51054 0.51952 Eigenvalues --- 0.543011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.76395159D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32517 -0.22285 -0.05901 -0.04331 Iteration 1 RMS(Cart)= 0.00656392 RMS(Int)= 0.00003877 Iteration 2 RMS(Cart)= 0.00004111 RMS(Int)= 0.00002482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002482 Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05360 -0.00073 -0.00030 -0.00206 -0.00235 2.05125 R2 2.67869 -0.00112 -0.00045 -0.00393 -0.00438 2.67430 R3 2.62934 0.00043 0.00062 0.00079 0.00140 2.63074 R4 4.19402 -0.01531 0.00000 0.00000 0.00000 4.19402 R5 4.55007 -0.00069 0.02188 0.00391 0.02583 4.57590 R6 2.05397 -0.00042 -0.00095 -0.00079 -0.00175 2.05222 R7 2.63379 -0.00006 0.00029 0.00025 0.00053 2.63432 R8 4.14166 -0.01504 0.00000 0.00000 0.00000 4.14166 R9 4.52830 -0.00092 0.02005 0.00268 0.02271 4.55102 R10 2.68107 -0.00013 -0.00037 0.00023 -0.00013 2.68094 R11 2.68325 -0.00030 -0.00019 -0.00026 -0.00045 2.68281 R12 2.08548 0.00004 0.00006 0.00019 0.00025 2.08573 R13 2.06807 0.00001 0.00001 0.00004 0.00004 2.06812 R14 2.66051 -0.00017 -0.00068 -0.00063 -0.00131 2.65920 R15 2.62628 -0.00002 0.00076 0.00062 0.00136 2.62764 R16 2.05395 0.00013 0.00007 0.00051 0.00058 2.05453 R17 2.05841 -0.00008 -0.00001 -0.00031 -0.00032 2.05810 R18 2.86752 0.00098 0.00003 0.00188 0.00193 2.86944 R19 2.65869 -0.00022 -0.00099 -0.00092 -0.00193 2.65676 R20 2.05803 -0.00005 -0.00008 -0.00017 -0.00024 2.05779 R21 2.86730 0.00045 -0.00042 0.00116 0.00073 2.86803 R22 2.05430 0.00008 0.00002 0.00034 0.00036 2.05466 R23 2.07585 0.00000 -0.00036 0.00025 -0.00011 2.07574 R24 2.07348 0.00007 -0.00098 0.00180 0.00082 2.07431 R25 2.94002 0.00034 -0.00057 0.00218 0.00162 2.94164 R26 2.07590 -0.00018 -0.00039 -0.00026 -0.00065 2.07525 R27 2.07428 -0.00029 -0.00067 0.00075 0.00008 2.07436 A1 2.16227 -0.00002 0.00302 -0.00087 0.00210 2.16437 A2 2.01217 0.00013 -0.00192 0.00271 0.00082 2.01299 A3 1.89124 -0.00012 -0.00006 0.00001 -0.00006 1.89119 A4 1.74307 -0.00103 -0.00198 -0.00033 -0.00239 1.74068 A5 2.15441 0.00003 0.00309 -0.00059 0.00242 2.15684 A6 1.88722 0.00025 0.00023 0.00101 0.00126 1.88848 A7 2.01272 -0.00032 -0.00235 0.00094 -0.00141 2.01131 A8 1.73702 -0.00071 -0.00101 0.00247 0.00142 1.73844 A9 1.86840 0.00001 -0.00013 -0.00022 -0.00037 1.86803 A10 1.86705 0.00007 -0.00003 0.00017 0.00013 1.86718 A11 1.87652 -0.00020 0.00044 -0.00064 -0.00020 1.87632 A12 1.91906 -0.00001 -0.00046 0.00059 0.00013 1.91919 A13 1.91238 0.00007 0.00000 0.00011 0.00011 1.91250 A14 1.91678 0.00011 0.00009 0.00048 0.00056 1.91735 A15 1.91194 0.00004 0.00022 -0.00047 -0.00025 1.91169 A16 1.92648 -0.00002 -0.00027 -0.00008 -0.00035 1.92613 A17 2.05742 0.00011 0.00035 0.00052 0.00087 2.05829 A18 2.09861 0.00000 -0.00078 0.00046 -0.00034 2.09827 A19 2.10486 -0.00013 -0.00017 -0.00146 -0.00164 2.10322 A20 2.06281 0.00007 0.00012 0.00031 0.00041 2.06322 A21 2.08131 -0.00044 -0.00171 -0.00244 -0.00415 2.07716 A22 2.01361 0.00028 0.00112 0.00140 0.00250 2.01611 A23 2.06443 0.00009 0.00023 0.00121 0.00142 2.06585 A24 2.08223 -0.00019 -0.00094 -0.00115 -0.00208 2.08015 A25 2.01672 0.00006 0.00109 0.00047 0.00153 2.01825 A26 2.05883 0.00038 0.00018 0.00121 0.00137 2.06020 A27 2.10485 -0.00032 0.00000 -0.00202 -0.00203 2.10282 A28 2.09821 -0.00005 -0.00080 0.00056 -0.00025 2.09796 A29 1.89472 0.00031 -0.00141 -0.00126 -0.00270 1.89203 A30 1.91104 -0.00006 0.00168 0.00472 0.00638 1.91742 A31 1.96086 -0.00016 0.00038 -0.00040 -0.00001 1.96085 A32 1.84551 0.00004 -0.00089 -0.00002 -0.00089 1.84462 A33 1.91206 -0.00031 0.00003 -0.00286 -0.00282 1.90924 A34 1.93567 0.00019 0.00010 -0.00021 -0.00013 1.93554 A35 1.76911 -0.00300 -0.00492 -0.00392 -0.00891 1.76021 A36 1.95952 0.00018 0.00035 0.00063 0.00094 1.96046 A37 1.89626 0.00013 -0.00116 -0.00254 -0.00368 1.89258 A38 1.90920 -0.00014 0.00211 0.00475 0.00683 1.91603 A39 1.91305 -0.00033 -0.00020 -0.00318 -0.00337 1.90967 A40 1.93555 0.00009 -0.00016 0.00017 0.00002 1.93557 A41 1.84646 0.00007 -0.00103 0.00007 -0.00098 1.84548 A42 1.77287 -0.00343 -0.00585 -0.00688 -0.01272 1.76015 D1 -1.38271 -0.00077 0.00503 0.00268 0.00776 -1.37494 D2 2.50103 -0.00071 0.00378 -0.00018 0.00361 2.50464 D3 -0.01210 -0.00021 -0.00162 0.00004 -0.00161 -0.01370 D4 -2.43932 -0.00005 -0.00167 -0.00225 -0.00396 -2.44329 D5 2.42995 -0.00017 -0.00121 0.00374 0.00254 2.43249 D6 0.00272 -0.00001 -0.00126 0.00145 0.00019 0.00290 D7 2.35827 -0.00002 0.00444 0.00136 0.00581 2.36408 D8 -0.15084 0.00001 0.00195 -0.00049 0.00145 -0.14939 D9 -0.24390 0.00076 -0.00693 -0.00207 -0.00908 -0.25298 D10 1.38509 0.00113 0.00342 0.00474 0.00810 1.39319 D11 -2.51631 0.00118 0.00461 0.00714 0.01170 -2.50461 D12 0.14670 0.00000 0.00007 -0.00186 -0.00179 0.14491 D13 -2.34538 0.00001 -0.00237 -0.00323 -0.00557 -2.35095 D14 0.25670 -0.00001 -0.00055 -0.00412 -0.00459 0.25211 D15 -0.23966 0.00004 0.00108 0.00174 0.00283 -0.23683 D16 1.84658 0.00005 0.00119 0.00227 0.00346 1.85004 D17 -2.31630 0.00007 0.00056 0.00261 0.00318 -2.31312 D18 0.24118 -0.00005 -0.00184 -0.00079 -0.00264 0.23854 D19 -1.84651 0.00003 -0.00161 -0.00139 -0.00300 -1.84950 D20 2.31811 -0.00005 -0.00147 -0.00129 -0.00276 2.31535 D21 -3.01749 -0.00004 0.00073 0.00078 0.00151 -3.01598 D22 0.66476 0.00005 0.00140 0.00178 0.00317 0.66793 D23 -0.09976 -0.00012 -0.00236 -0.00179 -0.00416 -0.10392 D24 -2.70069 -0.00003 -0.00170 -0.00080 -0.00249 -2.70319 D25 -0.00536 -0.00011 -0.00017 -0.00030 -0.00046 -0.00582 D26 2.91650 -0.00010 -0.00352 -0.00151 -0.00503 2.91147 D27 -2.92226 -0.00004 0.00301 0.00203 0.00505 -2.91721 D28 -0.00039 -0.00004 -0.00033 0.00082 0.00048 0.00009 D29 -0.62745 0.00001 -0.00203 -0.00269 -0.00473 -0.63217 D30 1.49134 -0.00020 -0.00285 -0.00803 -0.01088 1.48046 D31 -2.78396 -0.00013 -0.00357 -0.00679 -0.01040 -2.79436 D32 3.04014 0.00016 -0.00111 -0.00144 -0.00255 3.03759 D33 -1.12426 -0.00006 -0.00194 -0.00678 -0.00870 -1.13296 D34 0.88363 0.00001 -0.00266 -0.00553 -0.00822 0.87541 D35 3.01377 -0.00004 -0.00160 -0.00190 -0.00351 3.01026 D36 0.09104 -0.00001 0.00163 -0.00035 0.00128 0.09232 D37 -0.65623 -0.00011 -0.00059 -0.00069 -0.00128 -0.65751 D38 2.70422 -0.00008 0.00264 0.00086 0.00351 2.70773 D39 -1.49269 0.00026 0.00052 0.00372 0.00422 -1.48846 D40 2.78360 0.00008 0.00144 0.00191 0.00335 2.78695 D41 0.62466 -0.00001 -0.00016 -0.00099 -0.00116 0.62350 D42 1.13441 0.00020 0.00128 0.00514 0.00640 1.14081 D43 -0.87249 0.00002 0.00220 0.00332 0.00553 -0.86696 D44 -3.03143 -0.00007 0.00059 0.00043 0.00102 -3.03041 D45 -0.62549 0.00106 0.00370 0.00032 0.00393 -0.62157 D46 -2.66370 0.00072 0.00499 -0.00053 0.00441 -2.65929 D47 1.54819 0.00095 0.00542 0.00301 0.00836 1.55655 D48 0.00018 0.00000 0.00146 0.00232 0.00380 0.00399 D49 -2.10896 -0.00005 0.00283 0.00732 0.01016 -2.09880 D50 2.14189 0.00002 0.00431 0.00905 0.01337 2.15526 D51 2.10758 0.00007 -0.00005 -0.00150 -0.00155 2.10604 D52 -0.00156 0.00003 0.00132 0.00349 0.00481 0.00325 D53 -2.03390 0.00009 0.00280 0.00523 0.00802 -2.02588 D54 -2.14496 0.00005 -0.00106 -0.00337 -0.00440 -2.14935 D55 2.02909 0.00000 0.00031 0.00162 0.00196 2.03105 D56 -0.00325 0.00007 0.00179 0.00336 0.00517 0.00192 D57 0.60322 -0.00066 0.00107 0.00586 0.00695 0.61017 D58 -1.56737 -0.00086 -0.00073 0.00160 0.00090 -1.56647 D59 2.64283 -0.00055 0.00021 0.00527 0.00550 2.64833 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.024291 0.001800 NO RMS Displacement 0.006564 0.001200 NO Predicted change in Energy=-3.677014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208651 -1.349437 -4.732849 2 1 0 -0.590961 -1.947698 -5.158243 3 6 0 0.217584 0.065657 -4.720013 4 1 0 -0.572942 0.675189 -5.147696 5 8 0 1.514723 0.495442 -4.995728 6 8 0 1.498161 -1.793504 -5.012110 7 6 0 2.261760 -0.651269 -5.369469 8 1 0 2.440874 -0.645796 -6.458544 9 1 0 3.212370 -0.662387 -4.827317 10 6 0 0.889621 0.039017 -2.008153 11 6 0 -0.163333 0.707817 -2.659442 12 6 0 -0.191202 -2.002584 -2.649781 13 6 0 0.876204 -1.351406 -2.007007 14 1 0 1.783881 0.582552 -1.713370 15 1 0 -0.097558 1.789548 -2.767446 16 1 0 -0.145161 -3.084804 -2.761388 17 1 0 1.760054 -1.911274 -1.711152 18 6 0 -1.585538 -1.411247 -2.552040 19 1 0 -2.050053 -1.769901 -1.623521 20 1 0 -2.212386 -1.797695 -3.366051 21 6 0 -1.569826 0.145320 -2.554344 22 1 0 -2.023779 0.516358 -1.625770 23 1 0 -2.190343 0.541988 -3.368328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085475 0.000000 3 C 1.415180 2.213456 0.000000 4 H 2.209546 2.622970 1.085990 0.000000 5 O 2.275633 3.229435 1.394024 2.100893 0.000000 6 O 1.392128 2.099896 2.276330 3.225260 2.289065 7 C 2.260084 3.140599 2.261510 3.137548 1.418693 8 H 2.907912 3.546513 2.910613 3.542091 2.073646 9 H 3.082740 4.028258 3.083878 4.027448 2.061779 10 C 3.132969 4.007770 2.794016 3.521439 3.086208 11 C 2.944433 3.671326 2.191671 2.521954 2.884304 12 C 2.219382 2.540708 2.954756 3.681816 3.828025 13 C 2.806394 3.526815 3.130854 4.008870 3.570856 14 H 3.915506 4.889702 3.429339 4.166268 3.294527 15 H 3.716154 4.463896 2.623668 2.670838 3.039639 16 H 2.650159 2.690105 3.727358 4.473814 4.534937 17 H 3.442843 4.172653 3.916722 4.893107 4.079327 18 C 2.824688 2.840643 3.183174 3.480804 4.383913 19 H 3.866065 3.828162 4.254376 4.536533 5.404738 20 H 2.816113 2.421461 3.348141 3.460808 4.669654 21 C 3.184834 3.481263 2.809147 2.828429 3.949353 22 H 4.256627 4.539042 3.847231 3.812364 4.886518 23 H 3.345830 3.458374 2.802152 2.408293 4.046988 6 7 8 9 10 6 O 0.000000 7 C 1.419680 0.000000 8 H 2.073189 1.103719 0.000000 9 H 2.062059 1.094400 1.804544 0.000000 10 C 3.571024 3.695633 4.762492 3.719518 0.000000 11 C 3.814737 3.882323 4.800764 4.239400 1.407189 12 C 2.911744 3.903815 4.824455 4.257004 2.397498 13 C 3.100472 3.703527 4.770981 3.726469 1.390488 14 H 4.075409 3.888154 4.945417 3.645150 1.087211 15 H 4.519193 4.277206 5.098896 4.605505 2.148350 16 H 3.071435 4.303191 5.128869 4.627006 3.375855 17 H 3.313425 3.901616 4.960109 3.657790 2.156269 18 C 3.963239 4.828786 5.662038 5.362611 2.919844 19 H 4.906416 5.820240 6.693988 6.259712 3.473012 20 H 4.059272 5.034477 5.704666 5.731684 3.852252 21 C 4.383172 4.820844 5.652818 5.356136 2.521608 22 H 5.404334 5.809000 6.681275 6.249528 2.976906 23 H 4.664933 5.024902 5.692840 5.724375 3.404296 11 12 13 14 15 11 C 0.000000 12 C 2.710562 0.000000 13 C 2.397229 1.405897 0.000000 14 H 2.168498 3.385372 2.156454 0.000000 15 H 1.089098 3.795113 3.375215 2.471382 0.000000 16 H 3.794035 1.088934 2.148708 4.274230 4.874589 17 H 3.385012 2.167201 1.087278 2.493940 4.273472 18 C 2.554337 1.517698 2.522065 4.003946 3.536322 19 H 3.282063 2.136043 2.980802 4.499018 4.217877 20 H 3.312931 2.154115 3.403757 4.936303 4.207035 21 C 1.518444 2.554057 2.919389 3.485077 2.217312 22 H 2.136913 3.279026 3.470416 3.809243 2.575804 23 H 2.153785 3.314773 3.852512 4.305228 2.509425 16 17 18 19 20 16 H 0.000000 17 H 2.471844 0.000000 18 C 2.217950 3.485700 0.000000 19 H 2.579210 3.813735 1.098433 0.000000 20 H 2.509121 4.304866 1.097677 1.750296 0.000000 21 C 3.536417 4.003580 1.556649 2.182916 2.201604 22 H 4.217488 4.496451 2.183047 2.286411 2.901551 23 H 4.207703 4.936635 2.201645 2.899804 2.339788 21 22 23 21 C 0.000000 22 H 1.098177 0.000000 23 H 1.097705 1.750689 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.726693 0.706770 -0.864453 2 1 0 -0.498295 1.308797 -1.738325 3 6 0 -0.722272 -0.708371 -0.855005 4 1 0 -0.500833 -1.314154 -1.728713 5 8 0 -1.803551 -1.142096 -0.089484 6 8 0 -1.806048 1.146925 -0.103351 7 6 0 -2.585393 0.002817 0.211494 8 1 0 -3.507789 -0.000836 -0.394614 9 1 0 -2.830655 0.009370 1.278038 10 6 0 0.817081 -0.690197 1.476645 11 6 0 1.051884 -1.353822 0.258182 12 6 0 1.075895 1.356632 0.255374 13 6 0 0.826000 0.700258 1.473270 14 1 0 0.428451 -1.237537 2.331872 15 1 0 0.928671 -2.435532 0.228941 16 1 0 0.961824 2.438932 0.218077 17 1 0 0.444408 1.256346 2.326105 18 6 0 2.092862 0.769987 -0.706412 19 1 0 3.090261 1.128183 -0.417544 20 1 0 1.918528 1.160468 -1.717365 21 6 0 2.081657 -0.786617 -0.702817 22 1 0 3.072474 -1.158144 -0.409144 23 1 0 1.903624 -1.179267 -1.712316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9637023 1.0030446 0.9312318 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8223525339 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001088 0.000514 -0.000282 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493263488 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0096 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 -0.002650249 -0.004215072 0.014513033 2 1 -0.000040114 0.000150674 0.000243534 3 6 -0.002563443 0.004345823 0.014486101 4 1 0.000007960 -0.000090216 0.000260416 5 8 0.000034103 0.000118724 -0.000115659 6 8 -0.000055799 -0.000130652 0.000101479 7 6 -0.000057361 -0.000045880 0.000023906 8 1 0.000006204 0.000012196 0.000027578 9 1 0.000031595 -0.000003263 0.000012781 10 6 0.000180957 -0.000135359 -0.000086639 11 6 0.002527927 -0.004836537 -0.014673628 12 6 0.002806121 0.004652487 -0.014746511 13 6 0.000110315 0.000162009 0.000000302 14 1 -0.000029691 -0.000091150 0.000079010 15 1 -0.000054274 -0.000023961 -0.000046910 16 1 -0.000040688 0.000002677 0.000037816 17 1 -0.000009833 0.000065201 0.000075166 18 6 0.000306696 -0.000232562 -0.000190633 19 1 -0.000065363 0.000018062 0.000033466 20 1 -0.000318327 -0.000180969 -0.000001668 21 6 0.000346417 0.000311816 -0.000144738 22 1 -0.000061749 0.000013064 0.000078456 23 1 -0.000411404 0.000132887 0.000033341 ------------------------------------------------------------------- Cartesian Forces: Max 0.014746511 RMS 0.003737626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014826170 RMS 0.001906225 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -3.96D-05 DEPred=-3.68D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 2.4000D+00 1.7570D-01 Trust test= 1.08D+00 RLast= 5.86D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 0 0 Eigenvalues --- 0.00522 0.00582 0.01414 0.01611 0.01645 Eigenvalues --- 0.01777 0.02050 0.02097 0.02271 0.02499 Eigenvalues --- 0.02903 0.03361 0.03897 0.03938 0.04507 Eigenvalues --- 0.05311 0.05384 0.06014 0.07091 0.07607 Eigenvalues --- 0.07997 0.08622 0.09981 0.11736 0.12039 Eigenvalues --- 0.12263 0.13219 0.13582 0.14161 0.15482 Eigenvalues --- 0.15718 0.16185 0.18808 0.19933 0.21798 Eigenvalues --- 0.22093 0.23120 0.25032 0.26107 0.30184 Eigenvalues --- 0.30404 0.33247 0.33689 0.33778 0.34387 Eigenvalues --- 0.34443 0.34809 0.34961 0.35076 0.35096 Eigenvalues --- 0.35515 0.35661 0.38998 0.39639 0.40656 Eigenvalues --- 0.45728 0.45991 0.48465 0.50934 0.51969 Eigenvalues --- 0.545391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.74950334D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06053 0.01605 -0.03954 -0.05884 0.02180 Iteration 1 RMS(Cart)= 0.00166341 RMS(Int)= 0.00000838 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000793 Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05125 0.00013 -0.00027 -0.00010 -0.00039 2.05086 R2 2.67430 -0.00015 -0.00069 -0.00092 -0.00161 2.67270 R3 2.63074 -0.00005 0.00013 0.00011 0.00024 2.63098 R4 4.19402 -0.01476 0.00000 0.00000 0.00000 4.19403 R5 4.57590 -0.00075 0.00110 0.00070 0.00179 4.57768 R6 2.05222 0.00009 -0.00049 -0.00023 -0.00071 2.05152 R7 2.63432 0.00008 0.00009 0.00004 0.00012 2.63445 R8 4.14166 -0.01483 0.00000 0.00000 0.00000 4.14166 R9 4.55102 -0.00058 0.00188 0.00259 0.00448 4.55550 R10 2.68094 -0.00001 -0.00010 0.00027 0.00016 2.68110 R11 2.68281 -0.00004 -0.00003 0.00002 -0.00001 2.68280 R12 2.08573 -0.00003 0.00003 -0.00007 -0.00004 2.08569 R13 2.06812 0.00003 -0.00002 0.00012 0.00010 2.06821 R14 2.65920 0.00010 -0.00042 -0.00008 -0.00051 2.65869 R15 2.62764 -0.00028 0.00069 -0.00081 -0.00012 2.62752 R16 2.05453 -0.00005 0.00009 -0.00017 -0.00009 2.05445 R17 2.05810 -0.00002 -0.00004 -0.00004 -0.00008 2.05802 R18 2.86944 -0.00005 0.00010 -0.00033 -0.00024 2.86921 R19 2.65676 0.00007 -0.00062 -0.00006 -0.00067 2.65609 R20 2.05779 -0.00001 -0.00006 0.00000 -0.00005 2.05773 R21 2.86803 0.00012 0.00006 -0.00027 -0.00021 2.86783 R22 2.05466 -0.00002 0.00006 -0.00009 -0.00004 2.05462 R23 2.07574 0.00005 -0.00022 0.00031 0.00009 2.07583 R24 2.07431 -0.00039 -0.00045 0.00059 0.00014 2.07445 R25 2.94164 0.00017 0.00021 0.00069 0.00090 2.94254 R26 2.07525 0.00010 -0.00026 0.00038 0.00012 2.07537 R27 2.07436 -0.00031 -0.00020 0.00057 0.00037 2.07474 A1 2.16437 -0.00008 0.00115 0.00015 0.00130 2.16567 A2 2.01299 -0.00010 -0.00048 0.00113 0.00064 2.01363 A3 1.89119 0.00008 0.00003 0.00042 0.00045 1.89164 A4 1.74068 -0.00037 0.00067 0.00305 0.00371 1.74439 A5 2.15684 -0.00006 0.00095 0.00093 0.00191 2.15874 A6 1.88848 -0.00002 0.00029 0.00023 0.00051 1.88899 A7 2.01131 -0.00002 -0.00032 0.00076 0.00042 2.01173 A8 1.73844 -0.00050 0.00094 0.00247 0.00343 1.74187 A9 1.86803 -0.00003 -0.00027 -0.00026 -0.00053 1.86750 A10 1.86718 -0.00003 -0.00017 -0.00040 -0.00057 1.86661 A11 1.87632 0.00002 0.00018 0.00032 0.00050 1.87682 A12 1.91919 -0.00003 -0.00012 -0.00040 -0.00053 1.91867 A13 1.91250 0.00002 -0.00007 0.00014 0.00007 1.91257 A14 1.91735 -0.00002 0.00005 0.00005 0.00010 1.91745 A15 1.91169 0.00002 0.00004 0.00006 0.00010 1.91179 A16 1.92613 -0.00001 -0.00007 -0.00015 -0.00023 1.92590 A17 2.05829 0.00001 0.00040 -0.00027 0.00012 2.05841 A18 2.09827 0.00010 -0.00040 0.00102 0.00062 2.09889 A19 2.10322 -0.00009 -0.00027 -0.00027 -0.00055 2.10268 A20 2.06322 -0.00002 0.00022 -0.00007 0.00016 2.06338 A21 2.07716 0.00015 -0.00082 0.00084 0.00003 2.07719 A22 2.01611 -0.00012 0.00066 -0.00095 -0.00030 2.01582 A23 2.06585 -0.00002 0.00010 -0.00003 0.00007 2.06592 A24 2.08015 0.00007 -0.00071 0.00053 -0.00018 2.07997 A25 2.01825 -0.00006 0.00054 -0.00080 -0.00026 2.01799 A26 2.06020 -0.00002 0.00030 -0.00016 0.00015 2.06035 A27 2.10282 -0.00005 -0.00015 -0.00039 -0.00054 2.10228 A28 2.09796 0.00008 -0.00036 0.00082 0.00045 2.09841 A29 1.89203 0.00045 -0.00073 0.00012 -0.00060 1.89142 A30 1.91742 -0.00057 0.00099 0.00066 0.00165 1.91907 A31 1.96085 -0.00004 0.00037 -0.00045 -0.00009 1.96076 A32 1.84462 0.00007 -0.00025 -0.00084 -0.00109 1.84352 A33 1.90924 -0.00031 -0.00037 -0.00060 -0.00097 1.90826 A34 1.93554 0.00041 -0.00005 0.00106 0.00099 1.93653 A35 1.76021 -0.00296 -0.00159 -0.00263 -0.00420 1.75600 A36 1.96046 -0.00013 0.00023 -0.00044 -0.00020 1.96026 A37 1.89258 0.00048 -0.00051 -0.00034 -0.00087 1.89171 A38 1.91603 -0.00054 0.00070 0.00146 0.00217 1.91820 A39 1.90967 -0.00029 -0.00048 -0.00034 -0.00082 1.90885 A40 1.93557 0.00043 0.00010 0.00053 0.00059 1.93616 A41 1.84548 0.00006 -0.00006 -0.00093 -0.00097 1.84451 A42 1.76015 -0.00283 -0.00179 -0.00278 -0.00456 1.75559 D1 -1.37494 -0.00065 0.00054 0.00015 0.00069 -1.37426 D2 2.50464 -0.00052 -0.00046 -0.00257 -0.00303 2.50161 D3 -0.01370 0.00007 0.00061 0.00069 0.00130 -0.01240 D4 -2.44329 0.00021 -0.00044 -0.00214 -0.00259 -2.44588 D5 2.43249 -0.00011 0.00131 0.00352 0.00484 2.43733 D6 0.00290 0.00003 0.00026 0.00069 0.00095 0.00385 D7 2.36408 -0.00015 0.00130 0.00227 0.00357 2.36765 D8 -0.14939 0.00001 -0.00005 0.00013 0.00007 -0.14932 D9 -0.25298 0.00055 -0.00103 0.00114 0.00011 -0.25287 D10 1.39319 0.00048 -0.00191 -0.00311 -0.00504 1.38815 D11 -2.50461 0.00033 -0.00052 -0.00029 -0.00081 -2.50543 D12 0.14491 -0.00006 -0.00036 -0.00123 -0.00159 0.14332 D13 -2.35095 0.00008 -0.00189 -0.00389 -0.00579 -2.35674 D14 0.25211 -0.00074 0.00177 0.00139 0.00313 0.25524 D15 -0.23683 0.00007 0.00032 0.00128 0.00160 -0.23523 D16 1.85004 0.00004 0.00042 0.00130 0.00172 1.85176 D17 -2.31312 0.00002 0.00021 0.00095 0.00115 -2.31197 D18 0.23854 -0.00005 -0.00014 -0.00088 -0.00103 0.23751 D19 -1.84950 -0.00001 -0.00014 -0.00061 -0.00075 -1.85025 D20 2.31535 0.00000 -0.00010 -0.00049 -0.00059 2.31476 D21 -3.01598 -0.00003 0.00049 -0.00094 -0.00044 -3.01643 D22 0.66793 -0.00001 0.00015 -0.00029 -0.00014 0.66780 D23 -0.10392 0.00003 -0.00089 0.00131 0.00042 -0.10350 D24 -2.70319 0.00006 -0.00123 0.00196 0.00072 -2.70246 D25 -0.00582 0.00004 -0.00005 0.00046 0.00041 -0.00542 D26 2.91147 0.00010 -0.00116 0.00190 0.00073 2.91221 D27 -2.91721 -0.00005 0.00135 -0.00197 -0.00062 -2.91783 D28 0.00009 0.00001 0.00024 -0.00053 -0.00029 -0.00020 D29 -0.63217 0.00003 -0.00015 0.00030 0.00016 -0.63202 D30 1.48046 -0.00009 -0.00096 -0.00064 -0.00159 1.47887 D31 -2.79436 -0.00004 -0.00093 -0.00115 -0.00207 -2.79642 D32 3.03759 0.00003 -0.00036 0.00068 0.00032 3.03791 D33 -1.13296 -0.00009 -0.00117 -0.00026 -0.00143 -1.13439 D34 0.87541 -0.00005 -0.00114 -0.00077 -0.00190 0.87350 D35 3.01026 0.00006 0.00000 0.00030 0.00030 3.01056 D36 0.09232 0.00002 0.00108 -0.00098 0.00010 0.09242 D37 -0.65751 0.00001 0.00001 -0.00053 -0.00052 -0.65804 D38 2.70773 -0.00003 0.00109 -0.00181 -0.00072 2.70701 D39 -1.48846 0.00008 0.00063 0.00139 0.00202 -1.48645 D40 2.78695 0.00006 0.00079 0.00197 0.00277 2.78971 D41 0.62350 -0.00003 -0.00011 0.00043 0.00033 0.62382 D42 1.14081 0.00005 0.00052 0.00079 0.00131 1.14212 D43 -0.86696 0.00002 0.00069 0.00137 0.00206 -0.86490 D44 -3.03041 -0.00006 -0.00021 -0.00016 -0.00038 -3.03079 D45 -0.62157 0.00096 -0.00028 -0.00126 -0.00153 -0.62310 D46 -2.65929 0.00069 0.00022 -0.00127 -0.00105 -2.66034 D47 1.55655 0.00080 0.00085 -0.00062 0.00023 1.55678 D48 0.00399 0.00000 0.00019 -0.00038 -0.00020 0.00379 D49 -2.09880 -0.00032 0.00102 0.00057 0.00159 -2.09721 D50 2.15526 -0.00047 0.00133 0.00160 0.00292 2.15818 D51 2.10604 0.00033 -0.00075 -0.00093 -0.00168 2.10435 D52 0.00325 0.00000 0.00008 0.00002 0.00010 0.00335 D53 -2.02588 -0.00015 0.00038 0.00105 0.00143 -2.02444 D54 -2.14935 0.00047 -0.00131 -0.00170 -0.00302 -2.15238 D55 2.03105 0.00014 -0.00048 -0.00075 -0.00124 2.02981 D56 0.00192 -0.00001 -0.00018 0.00028 0.00009 0.00201 D57 0.61017 -0.00108 -0.00017 -0.00066 -0.00081 0.60936 D58 -1.56647 -0.00084 -0.00101 -0.00151 -0.00252 -1.56899 D59 2.64833 -0.00076 -0.00046 -0.00084 -0.00128 2.64704 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.006389 0.001800 NO RMS Displacement 0.001662 0.001200 NO Predicted change in Energy=-5.339402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208804 -1.347898 -4.733442 2 1 0 -0.591575 -1.946820 -5.155930 3 6 0 0.218739 0.066343 -4.721122 4 1 0 -0.571843 0.677769 -5.145034 5 8 0 1.515965 0.495807 -4.997260 6 8 0 1.498110 -1.793631 -5.011617 7 6 0 2.262654 -0.651963 -5.368757 8 1 0 2.443190 -0.647181 -6.457580 9 1 0 3.212719 -0.663135 -4.825548 10 6 0 0.889116 0.039059 -2.009968 11 6 0 -0.163982 0.707673 -2.660628 12 6 0 -0.191228 -2.002709 -2.650929 13 6 0 0.875842 -1.351301 -2.008606 14 1 0 1.783420 0.582196 -1.714752 15 1 0 -0.098621 1.789403 -2.768467 16 1 0 -0.145154 -3.084947 -2.762073 17 1 0 1.759963 -1.910515 -1.712399 18 6 0 -1.585609 -1.411885 -2.552426 19 1 0 -2.048268 -1.769571 -1.622552 20 1 0 -2.214959 -1.799601 -3.364003 21 6 0 -1.570288 0.145161 -2.554910 22 1 0 -2.022471 0.515344 -1.625058 23 1 0 -2.193724 0.542288 -3.366704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085269 0.000000 3 C 1.414330 2.213253 0.000000 4 H 2.209558 2.624685 1.085617 0.000000 5 O 2.275416 3.230066 1.394090 2.100927 0.000000 6 O 1.392253 2.100256 2.276110 3.226503 2.289552 7 C 2.259701 3.141428 2.261190 3.138887 1.418777 8 H 2.907944 3.548683 2.910770 3.545235 2.073331 9 H 3.082351 4.028604 3.083335 4.027779 2.061942 10 C 3.131099 4.004152 2.792938 3.517242 3.086336 11 C 2.942941 3.668201 2.191670 2.517840 2.885648 12 C 2.219383 2.537406 2.955460 3.681085 3.829146 13 C 2.805295 3.523294 3.130374 4.006257 3.571221 14 H 3.913715 4.886535 3.428205 4.162118 3.294518 15 H 3.714606 4.461204 2.623455 2.666035 3.041019 16 H 2.651211 2.687969 3.728394 4.474215 4.536208 17 H 3.442286 4.170007 3.916089 4.890758 4.079244 18 C 2.825039 2.837691 3.184976 3.480803 4.385917 19 H 3.866500 3.825982 4.255707 4.536208 5.405955 20 H 2.820288 2.422406 3.353566 3.465438 4.675064 21 C 3.184399 3.478444 2.810570 2.826535 3.951327 22 H 4.255856 4.536163 3.848407 3.810634 4.888012 23 H 3.348570 3.458883 2.807303 2.410665 4.052489 6 7 8 9 10 6 O 0.000000 7 C 1.419677 0.000000 8 H 2.073242 1.103699 0.000000 9 H 2.062165 1.094452 1.804428 0.000000 10 C 3.569246 3.693992 4.761021 3.717485 0.000000 11 C 3.813951 3.882156 4.801023 4.238880 1.406919 12 C 2.910399 3.902901 4.823713 4.255617 2.397246 13 C 3.098539 3.701747 4.769249 3.724208 1.390423 14 H 4.073729 3.886459 4.943792 3.642910 1.087166 15 H 4.518783 4.277545 5.099735 4.605594 2.148174 16 H 3.070548 4.302529 5.128256 4.625842 3.375617 17 H 3.311656 3.899436 4.957777 3.654880 2.155866 18 C 3.962660 4.828905 5.662704 5.362057 2.919549 19 H 4.905419 5.819549 6.694061 6.257904 3.471233 20 H 4.062209 5.038365 5.709347 5.734749 3.853487 21 C 4.382852 4.821264 5.653905 5.355959 2.521288 22 H 5.403206 5.808630 6.681831 6.248132 2.975289 23 H 4.668179 5.029289 5.698186 5.728079 3.405565 11 12 13 14 15 11 C 0.000000 12 C 2.710536 0.000000 13 C 2.397027 1.405542 0.000000 14 H 2.168594 3.384877 2.156028 0.000000 15 H 1.089055 3.795063 3.375053 2.471789 0.000000 16 H 3.794023 1.088906 2.148412 4.273666 4.874576 17 H 3.384614 2.167138 1.087258 2.492822 4.273056 18 C 2.554458 1.517588 2.521538 4.003550 3.536390 19 H 3.280986 2.135535 2.978994 4.496792 4.216698 20 H 3.314764 2.155276 3.404574 4.937613 4.208859 21 C 1.518319 2.554285 2.919144 3.484856 2.216967 22 H 2.136206 3.278178 3.468672 3.807535 2.575230 23 H 2.155399 3.316524 3.853874 4.306763 2.510506 16 17 18 19 20 16 H 0.000000 17 H 2.471959 0.000000 18 C 2.217656 3.485273 0.000000 19 H 2.578868 3.811897 1.098480 0.000000 20 H 2.509686 4.305822 1.097753 1.749669 0.000000 21 C 3.536598 4.003274 1.557124 2.182649 2.202801 22 H 4.216540 4.494355 2.182904 2.285062 2.901715 23 H 4.209401 4.938077 2.202645 2.899641 2.341987 21 22 23 21 C 0.000000 22 H 1.098239 0.000000 23 H 1.097903 1.750253 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.726034 0.704443 -0.865739 2 1 0 -0.494289 1.306021 -1.738784 3 6 0 -0.723048 -0.709836 -0.854205 4 1 0 -0.498421 -1.318622 -1.724542 5 8 0 -1.805278 -1.142041 -0.089049 6 8 0 -1.804804 1.147454 -0.105235 7 6 0 -2.585120 0.004491 0.211347 8 1 0 -3.507926 0.001040 -0.394103 9 1 0 -2.829886 0.012440 1.278049 10 6 0 0.815489 -0.688622 1.476666 11 6 0 1.051425 -1.353581 0.259463 12 6 0 1.075751 1.356840 0.253909 13 6 0 0.824835 0.701762 1.471884 14 1 0 0.426481 -1.234440 2.332637 15 1 0 0.928348 -2.435291 0.231250 16 1 0 0.962303 2.439142 0.215585 17 1 0 0.442941 1.258314 2.324254 18 6 0 2.093743 0.769291 -0.706066 19 1 0 3.090797 1.126598 -0.414737 20 1 0 1.923614 1.159877 -1.717778 21 6 0 2.082262 -0.787782 -0.701026 22 1 0 3.072541 -1.158366 -0.404131 23 1 0 1.908334 -1.182050 -1.710824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9643531 1.0031506 0.9311277 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8537547561 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000596 0.000227 0.000144 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.493269215 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0096 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 -0.002684764 -0.004689376 0.014450241 2 1 -0.000053772 0.000148072 0.000062760 3 6 -0.002551843 0.004587614 0.014483272 4 1 -0.000074975 -0.000067123 0.000009207 5 8 -0.000119155 0.000015013 0.000015117 6 8 -0.000124238 0.000056392 0.000054446 7 6 0.000105498 -0.000035107 -0.000074286 8 1 0.000005672 -0.000008715 0.000019968 9 1 -0.000003551 -0.000011103 0.000020949 10 6 0.000192913 -0.000058063 0.000094966 11 6 0.002571220 -0.004646636 -0.014555333 12 6 0.002656202 0.004600750 -0.014609420 13 6 0.000230243 0.000101064 0.000131910 14 1 -0.000024280 -0.000016998 0.000035018 15 1 -0.000021981 0.000015493 -0.000054890 16 1 -0.000010502 -0.000019462 -0.000032716 17 1 -0.000008960 0.000013601 0.000038932 18 6 0.000154562 -0.000059764 0.000008701 19 1 -0.000051594 0.000007332 0.000030126 20 1 -0.000154109 -0.000103684 -0.000109372 21 6 0.000192575 0.000080765 -0.000051121 22 1 -0.000050691 0.000009520 0.000051023 23 1 -0.000174472 0.000080413 -0.000019499 ------------------------------------------------------------------- Cartesian Forces: Max 0.014609420 RMS 0.003725059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014547460 RMS 0.001872578 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -5.73D-06 DEPred=-5.34D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 2.4000D+00 5.3945D-02 Trust test= 1.07D+00 RLast= 1.80D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 Eigenvalues --- 0.00522 0.00564 0.01311 0.01574 0.01646 Eigenvalues --- 0.01974 0.02072 0.02152 0.02271 0.02451 Eigenvalues --- 0.02892 0.03069 0.03904 0.04216 0.04468 Eigenvalues --- 0.05363 0.05378 0.05889 0.07083 0.07591 Eigenvalues --- 0.07946 0.08632 0.09988 0.11657 0.11925 Eigenvalues --- 0.12145 0.13218 0.13578 0.14104 0.15487 Eigenvalues --- 0.15713 0.16191 0.18812 0.19937 0.21679 Eigenvalues --- 0.22187 0.23654 0.24913 0.26104 0.29997 Eigenvalues --- 0.30188 0.33244 0.33694 0.33766 0.34412 Eigenvalues --- 0.34434 0.34835 0.34960 0.35043 0.35095 Eigenvalues --- 0.35401 0.35740 0.38767 0.39730 0.40520 Eigenvalues --- 0.45643 0.45917 0.48446 0.51787 0.52427 Eigenvalues --- 0.548981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.48734778D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27367 -0.21348 -0.14235 0.05140 0.03076 Iteration 1 RMS(Cart)= 0.00091916 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000402 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05086 0.00007 -0.00015 -0.00002 -0.00018 2.05069 R2 2.67270 0.00016 -0.00048 0.00014 -0.00035 2.67235 R3 2.63098 -0.00008 0.00003 -0.00027 -0.00024 2.63073 R4 4.19403 -0.01455 0.00000 0.00000 0.00000 4.19403 R5 4.57768 -0.00078 -0.00164 0.00024 -0.00140 4.57629 R6 2.05152 0.00015 0.00000 0.00004 0.00004 2.05156 R7 2.63445 -0.00003 0.00000 -0.00022 -0.00022 2.63422 R8 4.14166 -0.01454 0.00000 0.00000 0.00000 4.14166 R9 4.55550 -0.00071 -0.00112 0.00191 0.00080 4.55629 R10 2.68110 0.00002 0.00013 0.00017 0.00031 2.68141 R11 2.68280 -0.00004 0.00000 0.00008 0.00009 2.68289 R12 2.08569 -0.00002 -0.00001 -0.00006 -0.00007 2.08562 R13 2.06821 0.00001 0.00004 -0.00001 0.00002 2.06824 R14 2.65869 0.00017 0.00002 0.00033 0.00035 2.65904 R15 2.62752 -0.00011 -0.00029 0.00027 -0.00002 2.62750 R16 2.05445 -0.00002 -0.00002 -0.00003 -0.00005 2.05440 R17 2.05802 0.00002 -0.00003 0.00009 0.00006 2.05807 R18 2.86921 0.00010 0.00005 -0.00016 -0.00011 2.86910 R19 2.65609 0.00024 0.00004 0.00043 0.00048 2.65657 R20 2.05773 0.00002 0.00000 0.00006 0.00006 2.05779 R21 2.86783 0.00016 0.00006 -0.00004 0.00001 2.86784 R22 2.05462 0.00000 0.00000 0.00001 0.00001 2.05463 R23 2.07583 0.00005 0.00015 -0.00004 0.00012 2.07594 R24 2.07445 -0.00030 0.00043 0.00010 0.00053 2.07499 R25 2.94254 -0.00002 0.00040 0.00017 0.00058 2.94311 R26 2.07537 0.00007 0.00013 0.00004 0.00017 2.07555 R27 2.07474 -0.00034 0.00029 0.00004 0.00033 2.07507 A1 2.16567 -0.00008 -0.00039 -0.00068 -0.00106 2.16460 A2 2.01363 -0.00002 0.00074 0.00006 0.00080 2.01443 A3 1.89164 -0.00004 0.00012 -0.00005 0.00007 1.89171 A4 1.74439 -0.00071 0.00095 0.00046 0.00143 1.74582 A5 2.15874 -0.00008 -0.00014 -0.00049 -0.00062 2.15812 A6 1.88899 -0.00005 0.00010 0.00016 0.00026 1.88925 A7 2.01173 -0.00001 0.00052 -0.00008 0.00044 2.01217 A8 1.74187 -0.00075 0.00093 0.00021 0.00113 1.74301 A9 1.86750 0.00007 -0.00006 -0.00002 -0.00008 1.86742 A10 1.86661 0.00010 -0.00008 0.00016 0.00008 1.86669 A11 1.87682 -0.00006 -0.00002 0.00002 0.00000 1.87683 A12 1.91867 0.00000 -0.00001 -0.00004 -0.00005 1.91862 A13 1.91257 0.00004 0.00005 -0.00004 0.00002 1.91259 A14 1.91745 -0.00002 0.00004 0.00005 0.00010 1.91754 A15 1.91179 0.00003 -0.00005 -0.00007 -0.00012 1.91167 A16 1.92590 0.00000 -0.00002 0.00007 0.00005 1.92595 A17 2.05841 -0.00005 -0.00009 -0.00017 -0.00026 2.05815 A18 2.09889 0.00004 0.00041 -0.00010 0.00031 2.09921 A19 2.10268 0.00001 -0.00016 0.00018 0.00002 2.10270 A20 2.06338 -0.00004 -0.00002 0.00032 0.00030 2.06369 A21 2.07719 0.00011 0.00025 -0.00039 -0.00014 2.07705 A22 2.01582 -0.00008 -0.00030 0.00008 -0.00022 2.01560 A23 2.06592 -0.00004 0.00006 0.00013 0.00019 2.06611 A24 2.07997 0.00008 0.00019 -0.00029 -0.00010 2.07987 A25 2.01799 -0.00005 -0.00032 0.00020 -0.00011 2.01787 A26 2.06035 -0.00006 0.00002 -0.00021 -0.00020 2.06016 A27 2.10228 0.00001 -0.00026 0.00021 -0.00006 2.10223 A28 2.09841 0.00005 0.00037 -0.00009 0.00028 2.09870 A29 1.89142 0.00045 0.00011 0.00000 0.00011 1.89154 A30 1.91907 -0.00054 0.00033 0.00038 0.00072 1.91979 A31 1.96076 -0.00005 -0.00022 -0.00011 -0.00032 1.96043 A32 1.84352 0.00008 -0.00013 -0.00036 -0.00049 1.84304 A33 1.90826 -0.00028 -0.00037 -0.00018 -0.00056 1.90771 A34 1.93653 0.00036 0.00026 0.00024 0.00050 1.93703 A35 1.75600 -0.00268 -0.00047 -0.00052 -0.00098 1.75502 A36 1.96026 -0.00004 -0.00012 -0.00003 -0.00014 1.96011 A37 1.89171 0.00044 -0.00016 0.00001 -0.00015 1.89156 A38 1.91820 -0.00054 0.00054 0.00026 0.00081 1.91901 A39 1.90885 -0.00027 -0.00030 -0.00019 -0.00049 1.90836 A40 1.93616 0.00036 0.00016 0.00026 0.00042 1.93658 A41 1.84451 0.00007 -0.00015 -0.00034 -0.00049 1.84403 A42 1.75559 -0.00265 -0.00065 -0.00073 -0.00137 1.75422 D1 -1.37426 -0.00071 -0.00020 -0.00069 -0.00089 -1.37515 D2 2.50161 -0.00048 -0.00100 0.00031 -0.00070 2.50091 D3 -0.01240 0.00001 0.00029 0.00019 0.00049 -0.01191 D4 -2.44588 0.00022 -0.00061 0.00075 0.00015 -2.44573 D5 2.43733 -0.00020 0.00129 -0.00068 0.00060 2.43793 D6 0.00385 0.00001 0.00040 -0.00013 0.00027 0.00412 D7 2.36765 -0.00019 0.00024 -0.00044 -0.00019 2.36746 D8 -0.14932 0.00003 -0.00018 0.00067 0.00050 -0.14882 D9 -0.25287 0.00061 0.00082 0.00101 0.00184 -0.25103 D10 1.38815 0.00067 -0.00065 0.00005 -0.00059 1.38756 D11 -2.50543 0.00043 0.00012 -0.00047 -0.00034 -2.50576 D12 0.14332 -0.00004 -0.00046 -0.00048 -0.00094 0.14238 D13 -2.35674 0.00018 -0.00098 0.00022 -0.00077 -2.35750 D14 0.25524 -0.00063 -0.00004 -0.00087 -0.00090 0.25434 D15 -0.23523 0.00007 0.00036 0.00092 0.00128 -0.23395 D16 1.85176 0.00001 0.00040 0.00097 0.00137 1.85313 D17 -2.31197 0.00005 0.00040 0.00101 0.00141 -2.31057 D18 0.23751 -0.00006 -0.00012 -0.00097 -0.00109 0.23642 D19 -1.85025 -0.00002 -0.00012 -0.00097 -0.00109 -1.85134 D20 2.31476 -0.00003 -0.00010 -0.00104 -0.00113 2.31362 D21 -3.01643 -0.00001 -0.00029 0.00108 0.00079 -3.01564 D22 0.66780 0.00002 -0.00008 0.00103 0.00096 0.66875 D23 -0.10350 0.00001 0.00049 0.00068 0.00117 -0.10233 D24 -2.70246 0.00004 0.00070 0.00064 0.00134 -2.70112 D25 -0.00542 0.00001 0.00012 0.00003 0.00015 -0.00527 D26 2.91221 0.00003 0.00079 -0.00045 0.00035 2.91255 D27 -2.91783 -0.00002 -0.00074 0.00047 -0.00027 -2.91810 D28 -0.00020 0.00000 -0.00007 -0.00001 -0.00008 -0.00028 D29 -0.63202 -0.00003 0.00006 -0.00122 -0.00116 -0.63318 D30 1.47887 -0.00010 -0.00049 -0.00147 -0.00197 1.47690 D31 -2.79642 -0.00006 -0.00047 -0.00173 -0.00220 -2.79863 D32 3.03791 -0.00001 0.00019 -0.00135 -0.00115 3.03676 D33 -1.13439 -0.00008 -0.00037 -0.00159 -0.00196 -1.13635 D34 0.87350 -0.00004 -0.00034 -0.00185 -0.00219 0.87131 D35 3.01056 0.00001 0.00006 -0.00104 -0.00098 3.00958 D36 0.09242 0.00000 -0.00053 -0.00060 -0.00113 0.09129 D37 -0.65804 -0.00002 -0.00014 -0.00091 -0.00105 -0.65909 D38 2.70701 -0.00003 -0.00073 -0.00047 -0.00120 2.70581 D39 -1.48645 0.00010 0.00058 0.00098 0.00156 -1.48488 D40 2.78971 0.00004 0.00049 0.00120 0.00170 2.79141 D41 0.62382 0.00002 0.00005 0.00069 0.00074 0.62456 D42 1.14212 0.00007 0.00048 0.00110 0.00159 1.14371 D43 -0.86490 0.00002 0.00040 0.00132 0.00172 -0.86318 D44 -3.03079 -0.00001 -0.00004 0.00080 0.00076 -3.03003 D45 -0.62310 0.00103 -0.00063 -0.00055 -0.00116 -0.62426 D46 -2.66034 0.00073 -0.00085 -0.00054 -0.00139 -2.66172 D47 1.55678 0.00083 -0.00048 -0.00024 -0.00070 1.55608 D48 0.00379 0.00000 -0.00006 0.00035 0.00029 0.00407 D49 -2.09721 -0.00034 0.00042 0.00048 0.00090 -2.09631 D50 2.15818 -0.00047 0.00069 0.00086 0.00155 2.15973 D51 2.10435 0.00034 -0.00031 0.00015 -0.00016 2.10419 D52 0.00335 0.00000 0.00017 0.00029 0.00046 0.00381 D53 -2.02444 -0.00013 0.00043 0.00066 0.00110 -2.02334 D54 -2.15238 0.00047 -0.00054 -0.00025 -0.00079 -2.15317 D55 2.02981 0.00013 -0.00006 -0.00012 -0.00018 2.02963 D56 0.00201 0.00000 0.00021 0.00026 0.00047 0.00248 D57 0.60936 -0.00102 0.00022 0.00047 0.00068 0.61004 D58 -1.56899 -0.00083 -0.00013 0.00013 -0.00001 -1.56901 D59 2.64704 -0.00074 0.00022 0.00042 0.00064 2.64768 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004564 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-1.097187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208784 -1.347505 -4.733589 2 1 0 -0.592536 -1.945266 -5.155698 3 6 0 0.219095 0.066551 -4.721485 4 1 0 -0.572174 0.677571 -5.144752 5 8 0 1.515984 0.495945 -4.998714 6 8 0 1.497665 -1.793665 -5.012396 7 6 0 2.262668 -0.652248 -5.369534 8 1 0 2.443776 -0.647754 -6.458227 9 1 0 3.212427 -0.663559 -4.825767 10 6 0 0.889072 0.039177 -2.008932 11 6 0 -0.163716 0.707428 -2.660866 12 6 0 -0.190741 -2.002584 -2.651064 13 6 0 0.875872 -1.351175 -2.007431 14 1 0 1.782898 0.582406 -1.712540 15 1 0 -0.098482 1.789094 -2.769727 16 1 0 -0.144416 -3.084753 -2.763072 17 1 0 1.759664 -1.910257 -1.709984 18 6 0 -1.585354 -1.412235 -2.552903 19 1 0 -2.047983 -1.769467 -1.622767 20 1 0 -2.215381 -1.800483 -3.364083 21 6 0 -1.570045 0.145117 -2.555223 22 1 0 -2.021791 0.514718 -1.624819 23 1 0 -2.194489 0.542829 -3.366191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085176 0.000000 3 C 1.414145 2.212395 0.000000 4 H 2.209045 2.622938 1.085636 0.000000 5 O 2.275384 3.229553 1.393972 2.101124 0.000000 6 O 1.392123 2.100586 2.275912 3.226261 2.289724 7 C 2.259701 3.141626 2.261157 3.139311 1.418940 8 H 2.908474 3.549551 2.911307 3.546499 2.073408 9 H 3.081907 4.028569 3.082851 4.027851 2.062105 10 C 3.132001 4.004411 2.794201 3.517975 3.088762 11 C 2.942394 3.666723 2.191670 2.517423 2.886460 12 C 2.219383 2.537306 2.955661 3.680652 3.829754 13 C 2.806592 3.524309 3.131676 4.006922 3.573426 14 H 3.915243 4.887448 3.430064 4.163592 3.298130 15 H 3.713410 4.458967 2.622474 2.664697 3.040908 16 H 2.650608 2.687733 3.728035 4.473305 4.536124 17 H 3.444431 4.172172 3.917941 4.892029 4.082270 18 C 2.824626 2.836257 3.185215 3.480159 4.386507 19 H 3.866298 3.825028 4.255897 4.535459 5.406568 20 H 2.820870 2.421667 3.354851 3.465784 4.676396 21 C 3.183933 3.476736 2.810674 2.825759 3.951874 22 H 4.255324 4.534468 3.848606 3.810228 4.888699 23 H 3.349456 3.458208 2.808745 2.411087 4.054003 6 7 8 9 10 6 O 0.000000 7 C 1.419722 0.000000 8 H 2.073323 1.103663 0.000000 9 H 2.062130 1.094464 1.804438 0.000000 10 C 3.570782 3.695737 4.762898 3.718383 0.000000 11 C 3.813836 3.882388 4.801612 4.238483 1.407104 12 C 2.910369 3.902909 4.823975 4.254865 2.397314 13 C 3.100361 3.703436 4.771028 3.724960 1.390415 14 H 4.076288 3.889493 4.946877 3.645294 1.087139 15 H 4.518120 4.277169 5.099640 4.604881 2.148554 16 H 3.069657 4.301718 5.127561 4.624423 3.375761 17 H 3.314840 3.902295 4.960618 3.656895 2.155827 18 C 3.962272 4.828899 5.663027 5.361449 2.919809 19 H 4.905282 5.819635 6.694462 6.257328 3.470822 20 H 4.062473 5.039166 5.710539 5.734999 3.854660 21 C 4.382627 4.821392 5.654453 5.355499 2.521292 22 H 5.402858 5.808725 6.682399 6.247515 2.974358 23 H 4.669175 5.030690 5.700147 5.728916 3.406489 11 12 13 14 15 11 C 0.000000 12 C 2.710164 0.000000 13 C 2.396991 1.405795 0.000000 14 H 2.168930 3.385004 2.156013 0.000000 15 H 1.089086 3.794656 3.375166 2.472516 0.000000 16 H 3.793608 1.088936 2.148785 4.273899 4.874068 17 H 3.384647 2.167541 1.087261 2.492772 4.273284 18 C 2.554542 1.517595 2.521686 4.003739 3.536426 19 H 3.280719 2.135670 2.978567 4.496111 4.216566 20 H 3.315639 2.156017 3.405616 4.938824 4.209463 21 C 1.518261 2.554268 2.919156 3.484762 2.216793 22 H 2.136112 3.277610 3.467621 3.806302 2.575649 23 H 2.156065 3.317460 3.854944 4.307637 2.510416 16 17 18 19 20 16 H 0.000000 17 H 2.472641 0.000000 18 C 2.217609 3.485352 0.000000 19 H 2.579504 3.811247 1.098541 0.000000 20 H 2.509873 4.306863 1.098036 1.749619 0.000000 21 C 3.536620 4.003242 1.557429 2.182551 2.203649 22 H 4.216201 4.493011 2.182880 2.284335 2.902184 23 H 4.210215 4.939228 2.203352 2.899604 2.343406 21 22 23 21 C 0.000000 22 H 1.098331 0.000000 23 H 1.098078 1.750141 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.726273 0.703954 -0.865565 2 1 0 -0.493959 1.304185 -1.739270 3 6 0 -0.723811 -0.710138 -0.853629 4 1 0 -0.498691 -1.318704 -1.724017 5 8 0 -1.806302 -1.142035 -0.088884 6 8 0 -1.804837 1.147629 -0.105394 7 6 0 -2.585413 0.005041 0.212104 8 1 0 -3.508786 0.001835 -0.392416 9 1 0 -2.829075 0.013354 1.279068 10 6 0 0.817088 -0.688512 1.477191 11 6 0 1.051268 -1.353361 0.259374 12 6 0 1.075740 1.356687 0.253519 13 6 0 0.826599 0.701861 1.472285 14 1 0 0.429616 -1.234226 2.333890 15 1 0 0.927425 -2.435001 0.230640 16 1 0 0.961558 2.438922 0.214636 17 1 0 0.446275 1.258476 2.325320 18 6 0 2.093152 0.769345 -0.707208 19 1 0 3.090541 1.126172 -0.416204 20 1 0 1.923345 1.160283 -1.719145 21 6 0 2.081675 -0.788032 -0.701761 22 1 0 3.072168 -1.158060 -0.404549 23 1 0 1.908545 -1.183064 -1.711588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9638852 1.0028130 0.9309726 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8013869243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000195 0.000047 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.493270681 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0096 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 -0.002698070 -0.004730566 0.014565827 2 1 -0.000045690 0.000024741 0.000025518 3 6 -0.002639684 0.004691599 0.014586437 4 1 -0.000020629 -0.000025800 -0.000005379 5 8 -0.000083549 -0.000021985 0.000003770 6 8 -0.000075131 0.000033603 -0.000008464 7 6 0.000084745 -0.000016200 -0.000018782 8 1 0.000002484 -0.000006461 0.000013910 9 1 -0.000005997 -0.000000998 0.000011445 10 6 0.000072150 -0.000066172 -0.000001901 11 6 0.002626695 -0.004539530 -0.014604361 12 6 0.002682956 0.004570777 -0.014633337 13 6 0.000104040 0.000080934 0.000011543 14 1 -0.000012698 0.000006583 0.000014357 15 1 0.000000076 0.000000816 0.000012559 16 1 0.000005396 -0.000001756 0.000014658 17 1 -0.000017109 -0.000005637 0.000014767 18 6 0.000028216 0.000011450 0.000023437 19 1 -0.000016220 -0.000000825 0.000005898 20 1 0.000012152 -0.000013361 -0.000039401 21 6 0.000055166 -0.000010153 -0.000002727 22 1 -0.000015639 0.000000296 0.000010971 23 1 -0.000043662 0.000018645 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.014633337 RMS 0.003742913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014653095 RMS 0.001884851 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.47D-06 DEPred=-1.10D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 9.25D-03 DXNew= 2.4000D+00 2.7737D-02 Trust test= 1.34D+00 RLast= 9.25D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 Eigenvalues --- 0.00519 0.00569 0.01194 0.01646 0.01795 Eigenvalues --- 0.01913 0.02000 0.02085 0.02262 0.02397 Eigenvalues --- 0.02868 0.03046 0.03917 0.04110 0.04428 Eigenvalues --- 0.05316 0.05378 0.05940 0.07083 0.07607 Eigenvalues --- 0.08055 0.08635 0.09994 0.11374 0.11807 Eigenvalues --- 0.12101 0.13184 0.13566 0.14018 0.15486 Eigenvalues --- 0.15829 0.16230 0.18841 0.19945 0.21666 Eigenvalues --- 0.22029 0.23629 0.25149 0.25905 0.29504 Eigenvalues --- 0.30194 0.33222 0.33687 0.33715 0.34163 Eigenvalues --- 0.34426 0.34758 0.34900 0.34973 0.35096 Eigenvalues --- 0.35201 0.36152 0.38133 0.39716 0.40266 Eigenvalues --- 0.45836 0.46123 0.49049 0.51815 0.52620 Eigenvalues --- 0.532701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.44928537D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13848 -0.10328 -0.05426 0.01200 0.00706 Iteration 1 RMS(Cart)= 0.00036029 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000078 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05069 0.00013 0.00002 -0.00003 -0.00001 2.05068 R2 2.67235 0.00026 0.00001 0.00017 0.00018 2.67253 R3 2.63073 -0.00003 -0.00006 -0.00011 -0.00017 2.63056 R4 4.19403 -0.01465 0.00000 0.00000 0.00000 4.19403 R5 4.57629 -0.00072 -0.00055 -0.00025 -0.00081 4.57548 R6 2.05156 0.00014 0.00003 0.00000 0.00004 2.05159 R7 2.63422 -0.00003 -0.00004 -0.00011 -0.00014 2.63408 R8 4.14166 -0.01463 0.00000 0.00000 0.00000 4.14166 R9 4.55629 -0.00068 0.00000 0.00060 0.00060 4.55690 R10 2.68141 -0.00001 0.00005 0.00012 0.00017 2.68158 R11 2.68289 -0.00004 0.00002 0.00002 0.00004 2.68293 R12 2.08562 -0.00001 -0.00002 -0.00004 -0.00006 2.08557 R13 2.06824 0.00000 0.00001 -0.00001 0.00000 2.06824 R14 2.65904 0.00004 0.00008 0.00013 0.00021 2.65925 R15 2.62750 -0.00007 -0.00006 -0.00014 -0.00020 2.62731 R16 2.05440 0.00000 -0.00003 0.00000 -0.00002 2.05437 R17 2.05807 0.00000 0.00001 0.00000 0.00001 2.05808 R18 2.86910 0.00009 -0.00008 -0.00002 -0.00009 2.86901 R19 2.65657 0.00008 0.00011 0.00019 0.00030 2.65687 R20 2.05779 0.00000 0.00001 0.00000 0.00001 2.05780 R21 2.86784 0.00009 -0.00002 -0.00005 -0.00007 2.86777 R22 2.05463 -0.00001 -0.00001 -0.00001 -0.00002 2.05460 R23 2.07594 0.00001 0.00003 0.00003 0.00006 2.07600 R24 2.07499 -0.00045 0.00007 0.00007 0.00014 2.07513 R25 2.94311 -0.00008 0.00008 -0.00004 0.00004 2.94316 R26 2.07555 0.00002 0.00005 0.00002 0.00008 2.07562 R27 2.07507 -0.00044 0.00007 0.00005 0.00012 2.07519 A1 2.16460 -0.00004 -0.00021 -0.00029 -0.00050 2.16410 A2 2.01443 -0.00004 0.00012 0.00025 0.00038 2.01480 A3 1.89171 -0.00006 0.00003 0.00003 0.00005 1.89176 A4 1.74582 -0.00076 0.00027 0.00015 0.00043 1.74625 A5 2.15812 -0.00004 -0.00015 -0.00030 -0.00045 2.15767 A6 1.88925 -0.00008 0.00002 -0.00007 -0.00006 1.88919 A7 2.01217 -0.00003 0.00013 0.00018 0.00032 2.01249 A8 1.74301 -0.00075 0.00012 0.00016 0.00028 1.74329 A9 1.86742 0.00010 -0.00001 0.00020 0.00019 1.86761 A10 1.86669 0.00010 0.00000 0.00017 0.00017 1.86686 A11 1.87683 -0.00004 0.00002 -0.00008 -0.00006 1.87676 A12 1.91862 -0.00001 -0.00002 0.00004 0.00002 1.91863 A13 1.91259 0.00003 0.00000 0.00002 0.00003 1.91261 A14 1.91754 -0.00002 0.00000 -0.00004 -0.00005 1.91750 A15 1.91167 0.00003 -0.00001 0.00001 0.00000 1.91167 A16 1.92595 0.00000 0.00001 0.00006 0.00006 1.92602 A17 2.05815 -0.00001 -0.00005 0.00000 -0.00006 2.05809 A18 2.09921 0.00000 0.00008 0.00000 0.00009 2.09929 A19 2.10270 0.00002 0.00003 0.00013 0.00016 2.10286 A20 2.06369 -0.00004 0.00003 -0.00017 -0.00014 2.06355 A21 2.07705 0.00005 0.00008 0.00000 0.00008 2.07714 A22 2.01560 -0.00001 -0.00012 -0.00005 -0.00017 2.01543 A23 2.06611 -0.00004 -0.00002 -0.00016 -0.00018 2.06594 A24 2.07987 0.00004 0.00001 0.00010 0.00011 2.07999 A25 2.01787 -0.00001 -0.00008 -0.00002 -0.00010 2.01778 A26 2.06016 -0.00001 -0.00006 0.00003 -0.00003 2.06013 A27 2.10223 0.00002 0.00002 0.00011 0.00014 2.10236 A28 2.09870 0.00000 0.00007 -0.00001 0.00006 2.09876 A29 1.89154 0.00045 0.00006 0.00005 0.00011 1.89165 A30 1.91979 -0.00063 0.00002 0.00001 0.00003 1.91982 A31 1.96043 -0.00001 -0.00005 0.00001 -0.00004 1.96039 A32 1.84304 0.00011 -0.00009 -0.00002 -0.00011 1.84292 A33 1.90771 -0.00031 -0.00006 -0.00008 -0.00014 1.90757 A34 1.93703 0.00040 0.00011 0.00003 0.00014 1.93718 A35 1.75502 -0.00262 -0.00007 0.00005 -0.00001 1.75501 A36 1.96011 -0.00001 -0.00006 0.00004 -0.00001 1.96010 A37 1.89156 0.00044 0.00003 0.00001 0.00004 1.89160 A38 1.91901 -0.00062 0.00003 0.00009 0.00012 1.91913 A39 1.90836 -0.00030 -0.00002 -0.00013 -0.00015 1.90821 A40 1.93658 0.00039 0.00010 0.00003 0.00013 1.93671 A41 1.84403 0.00011 -0.00008 -0.00007 -0.00014 1.84388 A42 1.75422 -0.00264 -0.00004 -0.00034 -0.00038 1.75383 D1 -1.37515 -0.00066 -0.00053 0.00047 -0.00007 -1.37522 D2 2.50091 -0.00043 -0.00047 0.00045 -0.00002 2.50090 D3 -0.01191 0.00000 0.00019 -0.00032 -0.00013 -0.01204 D4 -2.44573 0.00021 0.00012 -0.00016 -0.00003 -2.44576 D5 2.43793 -0.00022 0.00018 -0.00022 -0.00004 2.43789 D6 0.00412 0.00000 0.00011 -0.00005 0.00006 0.00417 D7 2.36746 -0.00015 -0.00014 0.00045 0.00030 2.36776 D8 -0.14882 0.00004 0.00001 0.00059 0.00060 -0.14822 D9 -0.25103 0.00061 0.00068 -0.00018 0.00050 -0.25054 D10 1.38756 0.00066 -0.00042 0.00070 0.00029 1.38785 D11 -2.50576 0.00041 -0.00040 0.00042 0.00003 -2.50574 D12 0.14238 -0.00004 -0.00019 -0.00051 -0.00070 0.14169 D13 -2.35750 0.00016 -0.00013 -0.00015 -0.00028 -2.35778 D14 0.25434 -0.00060 0.00008 -0.00090 -0.00082 0.25352 D15 -0.23395 0.00006 0.00020 0.00089 0.00108 -0.23287 D16 1.85313 0.00001 0.00019 0.00081 0.00100 1.85413 D17 -2.31057 0.00003 0.00019 0.00091 0.00111 -2.30946 D18 0.23642 -0.00006 -0.00013 -0.00092 -0.00106 0.23537 D19 -1.85134 -0.00002 -0.00012 -0.00089 -0.00101 -1.85235 D20 2.31362 -0.00003 -0.00012 -0.00094 -0.00106 2.31256 D21 -3.01564 -0.00003 0.00002 -0.00054 -0.00052 -3.01616 D22 0.66875 -0.00003 0.00007 -0.00011 -0.00004 0.66871 D23 -0.10233 0.00000 0.00030 0.00012 0.00042 -0.10191 D24 -2.70112 0.00000 0.00035 0.00055 0.00090 -2.70022 D25 -0.00527 0.00000 0.00005 0.00007 0.00012 -0.00515 D26 2.91255 0.00003 0.00027 0.00070 0.00097 2.91352 D27 -2.91810 -0.00003 -0.00024 -0.00058 -0.00082 -2.91892 D28 -0.00028 0.00000 -0.00002 0.00006 0.00004 -0.00025 D29 -0.63318 0.00003 -0.00004 -0.00015 -0.00019 -0.63337 D30 1.47690 -0.00006 -0.00009 -0.00027 -0.00036 1.47654 D31 -2.79863 -0.00002 -0.00015 -0.00030 -0.00044 -2.79907 D32 3.03676 0.00004 -0.00004 0.00030 0.00026 3.03702 D33 -1.13635 -0.00005 -0.00008 0.00018 0.00010 -1.13625 D34 0.87131 -0.00001 -0.00014 0.00016 0.00002 0.87132 D35 3.00958 0.00003 0.00002 0.00038 0.00039 3.00997 D36 0.09129 0.00000 -0.00019 -0.00028 -0.00047 0.09082 D37 -0.65909 0.00003 -0.00017 0.00019 0.00003 -0.65906 D38 2.70581 0.00000 -0.00038 -0.00046 -0.00084 2.70497 D39 -1.48488 0.00006 0.00025 -0.00037 -0.00012 -1.48501 D40 2.79141 0.00001 0.00032 -0.00038 -0.00007 2.79134 D41 0.62456 -0.00003 0.00019 -0.00043 -0.00024 0.62432 D42 1.14371 0.00005 0.00009 -0.00059 -0.00050 1.14321 D43 -0.86318 0.00000 0.00016 -0.00060 -0.00045 -0.86363 D44 -3.03003 -0.00004 0.00003 -0.00065 -0.00063 -3.03065 D45 -0.62426 0.00104 -0.00041 0.00023 -0.00018 -0.62445 D46 -2.66172 0.00076 -0.00044 0.00017 -0.00027 -2.66199 D47 1.55608 0.00085 -0.00038 0.00026 -0.00011 1.55597 D48 0.00407 0.00000 -0.00009 0.00038 0.00029 0.00436 D49 -2.09631 -0.00035 -0.00007 0.00042 0.00035 -2.09596 D50 2.15973 -0.00052 -0.00002 0.00055 0.00054 2.16026 D51 2.10419 0.00035 -0.00008 0.00040 0.00031 2.10450 D52 0.00381 0.00000 -0.00007 0.00044 0.00037 0.00418 D53 -2.02334 -0.00017 -0.00002 0.00057 0.00056 -2.02279 D54 -2.15317 0.00053 -0.00016 0.00034 0.00017 -2.15300 D55 2.02963 0.00018 -0.00015 0.00038 0.00023 2.02987 D56 0.00248 0.00001 -0.00010 0.00052 0.00042 0.00290 D57 0.61004 -0.00102 -0.00011 0.00055 0.00045 0.61049 D58 -1.56901 -0.00084 -0.00012 0.00041 0.00028 -1.56872 D59 2.64768 -0.00075 -0.00010 0.00058 0.00047 2.64815 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001739 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-2.157645D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4141 -DE/DX = 0.0003 ! ! R3 R(1,6) 1.3921 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2194 -DE/DX = -0.0147 ! ! R5 R(2,20) 2.4217 -DE/DX = -0.0007 ! ! R6 R(3,4) 1.0856 -DE/DX = 0.0001 ! ! R7 R(3,5) 1.394 -DE/DX = 0.0 ! ! R8 R(3,11) 2.1917 -DE/DX = -0.0146 ! ! R9 R(4,23) 2.4111 -DE/DX = -0.0007 ! ! R10 R(5,7) 1.4189 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4197 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1037 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0945 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4071 -DE/DX = 0.0 ! ! R15 R(10,13) 1.3904 -DE/DX = -0.0001 ! ! R16 R(10,14) 1.0871 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0891 -DE/DX = 0.0 ! ! R18 R(11,21) 1.5183 -DE/DX = 0.0001 ! ! R19 R(12,13) 1.4058 -DE/DX = 0.0001 ! ! R20 R(12,16) 1.0889 -DE/DX = 0.0 ! ! R21 R(12,18) 1.5176 -DE/DX = 0.0001 ! ! R22 R(13,17) 1.0873 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0985 -DE/DX = 0.0 ! ! R24 R(18,20) 1.098 -DE/DX = -0.0004 ! ! R25 R(18,21) 1.5574 -DE/DX = -0.0001 ! ! R26 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0981 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 124.0227 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.4181 -DE/DX = 0.0 ! ! A3 A(3,1,6) 108.3869 -DE/DX = -0.0001 ! ! A4 A(1,2,20) 100.0283 -DE/DX = -0.0008 ! ! A5 A(1,3,4) 123.6511 -DE/DX = 0.0 ! ! A6 A(1,3,5) 108.2461 -DE/DX = -0.0001 ! ! A7 A(4,3,5) 115.289 -DE/DX = 0.0 ! ! A8 A(3,4,23) 99.867 -DE/DX = -0.0008 ! ! A9 A(3,5,7) 106.9952 -DE/DX = 0.0001 ! ! A10 A(1,6,7) 106.9534 -DE/DX = 0.0001 ! ! A11 A(5,7,6) 107.5342 -DE/DX = 0.0 ! ! A12 A(5,7,8) 109.9286 -DE/DX = 0.0 ! ! A13 A(5,7,9) 109.5831 -DE/DX = 0.0 ! ! A14 A(6,7,8) 109.8671 -DE/DX = 0.0 ! ! A15 A(6,7,9) 109.5304 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3489 -DE/DX = 0.0 ! ! A17 A(11,10,13) 117.9232 -DE/DX = 0.0 ! ! A18 A(11,10,14) 120.2757 -DE/DX = 0.0 ! ! A19 A(13,10,14) 120.4759 -DE/DX = 0.0 ! ! A20 A(10,11,15) 118.2405 -DE/DX = 0.0 ! ! A21 A(10,11,21) 119.0063 -DE/DX = 0.0001 ! ! A22 A(15,11,21) 115.4853 -DE/DX = 0.0 ! ! A23 A(13,12,16) 118.3796 -DE/DX = 0.0 ! ! A24 A(13,12,18) 119.168 -DE/DX = 0.0 ! ! A25 A(16,12,18) 115.6157 -DE/DX = 0.0 ! ! A26 A(10,13,12) 118.0383 -DE/DX = 0.0 ! ! A27 A(10,13,17) 120.4487 -DE/DX = 0.0 ! ! A28 A(12,13,17) 120.2464 -DE/DX = 0.0 ! ! A29 A(12,18,19) 108.3772 -DE/DX = 0.0005 ! ! A30 A(12,18,20) 109.9957 -DE/DX = -0.0006 ! ! A31 A(12,18,21) 112.3247 -DE/DX = 0.0 ! ! A32 A(19,18,20) 105.5982 -DE/DX = 0.0001 ! ! A33 A(19,18,21) 109.3035 -DE/DX = -0.0003 ! ! A34 A(20,18,21) 110.9839 -DE/DX = 0.0004 ! ! A35 A(2,20,18) 100.5552 -DE/DX = -0.0026 ! ! A36 A(11,21,18) 112.3062 -DE/DX = 0.0 ! ! A37 A(11,21,22) 108.3783 -DE/DX = 0.0004 ! ! A38 A(11,21,23) 109.9509 -DE/DX = -0.0006 ! ! A39 A(18,21,22) 109.341 -DE/DX = -0.0003 ! ! A40 A(18,21,23) 110.9579 -DE/DX = 0.0004 ! ! A41 A(22,21,23) 105.6549 -DE/DX = 0.0001 ! ! A42 A(4,23,21) 100.5092 -DE/DX = -0.0026 ! ! D1 D(3,1,2,20) -78.7903 -DE/DX = -0.0007 ! ! D2 D(6,1,2,20) 143.2919 -DE/DX = -0.0004 ! ! D3 D(2,1,3,4) -0.6826 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) -140.1298 -DE/DX = 0.0002 ! ! D5 D(6,1,3,4) 139.683 -DE/DX = -0.0002 ! ! D6 D(6,1,3,5) 0.2358 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 135.6454 -DE/DX = -0.0002 ! ! D8 D(3,1,6,7) -8.5267 -DE/DX = 0.0 ! ! D9 D(1,2,20,18) -14.3832 -DE/DX = 0.0006 ! ! D10 D(1,3,4,23) 79.5016 -DE/DX = 0.0007 ! ! D11 D(5,3,4,23) -143.5695 -DE/DX = 0.0004 ! ! D12 D(1,3,5,7) 8.1579 -DE/DX = 0.0 ! ! D13 D(4,3,5,7) -135.075 -DE/DX = 0.0002 ! ! D14 D(3,4,23,21) 14.5725 -DE/DX = -0.0006 ! ! D15 D(3,5,7,6) -13.4044 -DE/DX = 0.0001 ! ! D16 D(3,5,7,8) 106.1765 -DE/DX = 0.0 ! ! D17 D(3,5,7,9) -132.3856 -DE/DX = 0.0 ! ! D18 D(1,6,7,5) 13.5459 -DE/DX = -0.0001 ! ! D19 D(1,6,7,8) -106.0741 -DE/DX = 0.0 ! ! D20 D(1,6,7,9) 132.5609 -DE/DX = 0.0 ! ! D21 D(13,10,11,15) -172.7835 -DE/DX = 0.0 ! ! D22 D(13,10,11,21) 38.3166 -DE/DX = 0.0 ! ! D23 D(14,10,11,15) -5.8631 -DE/DX = 0.0 ! ! D24 D(14,10,11,21) -154.7629 -DE/DX = 0.0 ! ! D25 D(11,10,13,12) -0.3018 -DE/DX = 0.0 ! ! D26 D(11,10,13,17) 166.8769 -DE/DX = 0.0 ! ! D27 D(14,10,13,12) -167.1949 -DE/DX = 0.0 ! ! D28 D(14,10,13,17) -0.0163 -DE/DX = 0.0 ! ! D29 D(10,11,21,18) -36.2785 -DE/DX = 0.0 ! ! D30 D(10,11,21,22) 84.6201 -DE/DX = -0.0001 ! ! D31 D(10,11,21,23) -160.3494 -DE/DX = 0.0 ! ! D32 D(15,11,21,18) 173.9933 -DE/DX = 0.0 ! ! D33 D(15,11,21,22) -65.1081 -DE/DX = 0.0 ! ! D34 D(15,11,21,23) 49.9224 -DE/DX = 0.0 ! ! D35 D(16,12,13,10) 172.4362 -DE/DX = 0.0 ! ! D36 D(16,12,13,17) 5.2306 -DE/DX = 0.0 ! ! D37 D(18,12,13,10) -37.7629 -DE/DX = 0.0 ! ! D38 D(18,12,13,17) 155.0315 -DE/DX = 0.0 ! ! D39 D(13,12,18,19) -85.0776 -DE/DX = 0.0001 ! ! D40 D(13,12,18,20) 159.936 -DE/DX = 0.0 ! ! D41 D(13,12,18,21) 35.7848 -DE/DX = 0.0 ! ! D42 D(16,12,18,19) 65.5297 -DE/DX = 0.0 ! ! D43 D(16,12,18,20) -49.4567 -DE/DX = 0.0 ! ! D44 D(16,12,18,21) -173.6078 -DE/DX = 0.0 ! ! D45 D(12,18,20,2) -35.7676 -DE/DX = 0.001 ! ! D46 D(19,18,20,2) -152.5055 -DE/DX = 0.0008 ! ! D47 D(21,18,20,2) 89.157 -DE/DX = 0.0009 ! ! D48 D(12,18,21,11) 0.2335 -DE/DX = 0.0 ! ! D49 D(12,18,21,22) -120.1095 -DE/DX = -0.0003 ! ! D50 D(12,18,21,23) 123.7432 -DE/DX = -0.0005 ! ! D51 D(19,18,21,11) 120.5613 -DE/DX = 0.0003 ! ! D52 D(19,18,21,22) 0.2184 -DE/DX = 0.0 ! ! D53 D(19,18,21,23) -115.929 -DE/DX = -0.0002 ! ! D54 D(20,18,21,11) -123.3677 -DE/DX = 0.0005 ! ! D55 D(20,18,21,22) 116.2894 -DE/DX = 0.0002 ! ! D56 D(20,18,21,23) 0.142 -DE/DX = 0.0 ! ! D57 D(11,21,23,4) 34.9527 -DE/DX = -0.001 ! ! D58 D(18,21,23,4) -89.8974 -DE/DX = -0.0008 ! ! D59 D(22,21,23,4) 151.7008 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208784 -1.347505 -4.733589 2 1 0 -0.592536 -1.945266 -5.155698 3 6 0 0.219095 0.066551 -4.721485 4 1 0 -0.572174 0.677571 -5.144752 5 8 0 1.515984 0.495945 -4.998714 6 8 0 1.497665 -1.793665 -5.012396 7 6 0 2.262668 -0.652248 -5.369534 8 1 0 2.443776 -0.647754 -6.458227 9 1 0 3.212427 -0.663559 -4.825767 10 6 0 0.889072 0.039177 -2.008932 11 6 0 -0.163716 0.707428 -2.660866 12 6 0 -0.190741 -2.002584 -2.651064 13 6 0 0.875872 -1.351175 -2.007431 14 1 0 1.782898 0.582406 -1.712540 15 1 0 -0.098482 1.789094 -2.769727 16 1 0 -0.144416 -3.084753 -2.763072 17 1 0 1.759664 -1.910257 -1.709984 18 6 0 -1.585354 -1.412235 -2.552903 19 1 0 -2.047983 -1.769467 -1.622767 20 1 0 -2.215381 -1.800483 -3.364083 21 6 0 -1.570045 0.145117 -2.555223 22 1 0 -2.021791 0.514718 -1.624819 23 1 0 -2.194489 0.542829 -3.366191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085176 0.000000 3 C 1.414145 2.212395 0.000000 4 H 2.209045 2.622938 1.085636 0.000000 5 O 2.275384 3.229553 1.393972 2.101124 0.000000 6 O 1.392123 2.100586 2.275912 3.226261 2.289724 7 C 2.259701 3.141626 2.261157 3.139311 1.418940 8 H 2.908474 3.549551 2.911307 3.546499 2.073408 9 H 3.081907 4.028569 3.082851 4.027851 2.062105 10 C 3.132001 4.004411 2.794201 3.517975 3.088762 11 C 2.942394 3.666723 2.191670 2.517423 2.886460 12 C 2.219383 2.537306 2.955661 3.680652 3.829754 13 C 2.806592 3.524309 3.131676 4.006922 3.573426 14 H 3.915243 4.887448 3.430064 4.163592 3.298130 15 H 3.713410 4.458967 2.622474 2.664697 3.040908 16 H 2.650608 2.687733 3.728035 4.473305 4.536124 17 H 3.444431 4.172172 3.917941 4.892029 4.082270 18 C 2.824626 2.836257 3.185215 3.480159 4.386507 19 H 3.866298 3.825028 4.255897 4.535459 5.406568 20 H 2.820870 2.421667 3.354851 3.465784 4.676396 21 C 3.183933 3.476736 2.810674 2.825759 3.951874 22 H 4.255324 4.534468 3.848606 3.810228 4.888699 23 H 3.349456 3.458208 2.808745 2.411087 4.054003 6 7 8 9 10 6 O 0.000000 7 C 1.419722 0.000000 8 H 2.073323 1.103663 0.000000 9 H 2.062130 1.094464 1.804438 0.000000 10 C 3.570782 3.695737 4.762898 3.718383 0.000000 11 C 3.813836 3.882388 4.801612 4.238483 1.407104 12 C 2.910369 3.902909 4.823975 4.254865 2.397314 13 C 3.100361 3.703436 4.771028 3.724960 1.390415 14 H 4.076288 3.889493 4.946877 3.645294 1.087139 15 H 4.518120 4.277169 5.099640 4.604881 2.148554 16 H 3.069657 4.301718 5.127561 4.624423 3.375761 17 H 3.314840 3.902295 4.960618 3.656895 2.155827 18 C 3.962272 4.828899 5.663027 5.361449 2.919809 19 H 4.905282 5.819635 6.694462 6.257328 3.470822 20 H 4.062473 5.039166 5.710539 5.734999 3.854660 21 C 4.382627 4.821392 5.654453 5.355499 2.521292 22 H 5.402858 5.808725 6.682399 6.247515 2.974358 23 H 4.669175 5.030690 5.700147 5.728916 3.406489 11 12 13 14 15 11 C 0.000000 12 C 2.710164 0.000000 13 C 2.396991 1.405795 0.000000 14 H 2.168930 3.385004 2.156013 0.000000 15 H 1.089086 3.794656 3.375166 2.472516 0.000000 16 H 3.793608 1.088936 2.148785 4.273899 4.874068 17 H 3.384647 2.167541 1.087261 2.492772 4.273284 18 C 2.554542 1.517595 2.521686 4.003739 3.536426 19 H 3.280719 2.135670 2.978567 4.496111 4.216566 20 H 3.315639 2.156017 3.405616 4.938824 4.209463 21 C 1.518261 2.554268 2.919156 3.484762 2.216793 22 H 2.136112 3.277610 3.467621 3.806302 2.575649 23 H 2.156065 3.317460 3.854944 4.307637 2.510416 16 17 18 19 20 16 H 0.000000 17 H 2.472641 0.000000 18 C 2.217609 3.485352 0.000000 19 H 2.579504 3.811247 1.098541 0.000000 20 H 2.509873 4.306863 1.098036 1.749619 0.000000 21 C 3.536620 4.003242 1.557429 2.182551 2.203649 22 H 4.216201 4.493011 2.182880 2.284335 2.902184 23 H 4.210215 4.939228 2.203352 2.899604 2.343406 21 22 23 21 C 0.000000 22 H 1.098331 0.000000 23 H 1.098078 1.750141 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.726273 0.703954 -0.865565 2 1 0 -0.493959 1.304185 -1.739270 3 6 0 -0.723811 -0.710138 -0.853629 4 1 0 -0.498691 -1.318704 -1.724017 5 8 0 -1.806302 -1.142035 -0.088884 6 8 0 -1.804837 1.147629 -0.105394 7 6 0 -2.585413 0.005041 0.212104 8 1 0 -3.508786 0.001835 -0.392416 9 1 0 -2.829075 0.013354 1.279068 10 6 0 0.817088 -0.688512 1.477191 11 6 0 1.051268 -1.353361 0.259374 12 6 0 1.075740 1.356687 0.253519 13 6 0 0.826599 0.701861 1.472285 14 1 0 0.429616 -1.234226 2.333890 15 1 0 0.927425 -2.435001 0.230640 16 1 0 0.961558 2.438922 0.214636 17 1 0 0.446275 1.258476 2.325320 18 6 0 2.093152 0.769345 -0.707208 19 1 0 3.090541 1.126172 -0.416204 20 1 0 1.923345 1.160283 -1.719145 21 6 0 2.081675 -0.788032 -0.701761 22 1 0 3.072168 -1.158060 -0.404549 23 1 0 1.908545 -1.183064 -1.711588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9638852 1.0028130 0.9309726 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16817 -19.16744 -10.28578 -10.24232 -10.24183 Alpha occ. eigenvalues -- -10.18934 -10.18909 -10.18496 -10.18477 -10.17033 Alpha occ. eigenvalues -- -10.16969 -1.10115 -1.00673 -0.83152 -0.76028 Alpha occ. eigenvalues -- -0.73644 -0.72803 -0.63974 -0.60841 -0.60327 Alpha occ. eigenvalues -- -0.58731 -0.52587 -0.49924 -0.49433 -0.47283 Alpha occ. eigenvalues -- -0.45391 -0.45061 -0.44054 -0.40571 -0.39403 Alpha occ. eigenvalues -- -0.39067 -0.38007 -0.36265 -0.34949 -0.34278 Alpha occ. eigenvalues -- -0.33087 -0.32036 -0.31684 -0.27245 -0.20113 Alpha occ. eigenvalues -- -0.19317 Alpha virt. eigenvalues -- 0.00219 0.00923 0.08237 0.11002 0.11214 Alpha virt. eigenvalues -- 0.12126 0.12853 0.13814 0.14801 0.15495 Alpha virt. eigenvalues -- 0.16969 0.17175 0.17468 0.17835 0.19797 Alpha virt. eigenvalues -- 0.20252 0.21070 0.23753 0.24455 0.24785 Alpha virt. eigenvalues -- 0.30205 0.30983 0.32230 0.36234 0.43053 Alpha virt. eigenvalues -- 0.46542 0.47812 0.48568 0.50575 0.53018 Alpha virt. eigenvalues -- 0.53248 0.54440 0.56634 0.57968 0.58079 Alpha virt. eigenvalues -- 0.58172 0.60353 0.61932 0.64528 0.64952 Alpha virt. eigenvalues -- 0.67887 0.69909 0.72795 0.73629 0.74964 Alpha virt. eigenvalues -- 0.76888 0.80236 0.81392 0.82651 0.84157 Alpha virt. eigenvalues -- 0.84434 0.84638 0.85792 0.86372 0.88181 Alpha virt. eigenvalues -- 0.88458 0.88795 0.89188 0.89979 0.92010 Alpha virt. eigenvalues -- 0.94852 0.96386 0.96657 0.98932 1.02702 Alpha virt. eigenvalues -- 1.03899 1.07609 1.11805 1.12402 1.14883 Alpha virt. eigenvalues -- 1.15179 1.19833 1.21472 1.25045 1.26024 Alpha virt. eigenvalues -- 1.31530 1.33181 1.41110 1.44466 1.45930 Alpha virt. eigenvalues -- 1.47603 1.48013 1.53612 1.56227 1.58557 Alpha virt. eigenvalues -- 1.62882 1.66244 1.69605 1.72456 1.75349 Alpha virt. eigenvalues -- 1.76570 1.78717 1.85650 1.86126 1.87791 Alpha virt. eigenvalues -- 1.91354 1.94085 1.96067 1.96543 1.98927 Alpha virt. eigenvalues -- 2.02039 2.02179 2.03028 2.04536 2.06959 Alpha virt. eigenvalues -- 2.12032 2.12925 2.18821 2.19090 2.22814 Alpha virt. eigenvalues -- 2.26420 2.27842 2.28807 2.30736 2.31233 Alpha virt. eigenvalues -- 2.36957 2.40318 2.42986 2.45997 2.46360 Alpha virt. eigenvalues -- 2.48479 2.52543 2.55122 2.58415 2.61088 Alpha virt. eigenvalues -- 2.64063 2.67162 2.68157 2.69845 2.74168 Alpha virt. eigenvalues -- 2.78507 2.78719 2.85465 2.89325 2.93125 Alpha virt. eigenvalues -- 3.10159 3.12530 4.01991 4.11394 4.12698 Alpha virt. eigenvalues -- 4.23170 4.28674 4.36217 4.38513 4.45340 Alpha virt. eigenvalues -- 4.51791 4.61969 4.88197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934709 0.357679 0.460213 -0.045048 -0.039748 0.239936 2 H 0.357679 0.583525 -0.045149 -0.000996 0.001907 -0.036260 3 C 0.460213 -0.045149 4.936813 0.357427 0.238653 -0.039761 4 H -0.045048 -0.000996 0.357427 0.585086 -0.036164 0.001907 5 O -0.039748 0.001907 0.238653 -0.036164 8.196200 -0.045394 6 O 0.239936 -0.036260 -0.039761 0.001907 -0.045394 8.193014 7 C -0.063224 0.005279 -0.063207 0.005244 0.265289 0.264538 8 H 0.003891 0.000856 0.003849 0.000880 -0.048015 -0.047917 9 H 0.004893 -0.000360 0.004877 -0.000366 -0.035507 -0.035348 10 C -0.029862 0.001212 -0.017404 0.000525 0.002202 0.002500 11 C -0.008553 0.001894 0.163700 -0.031464 -0.024988 -0.000077 12 C 0.160017 -0.030039 -0.007775 0.001873 -0.000028 -0.023747 13 C -0.015238 0.000388 -0.029031 0.001183 0.002285 0.002034 14 H 0.000216 0.000012 0.000560 -0.000108 0.000184 -0.000012 15 H 0.001217 -0.000061 -0.012846 0.000125 0.000840 -0.000019 16 H -0.012089 0.000204 0.001112 -0.000057 -0.000017 0.000793 17 H 0.000624 -0.000107 0.000236 0.000012 -0.000014 0.000121 18 C -0.019359 -0.001392 -0.010168 0.000349 0.000174 0.000486 19 H 0.002450 -0.000297 0.000356 0.000017 0.000000 -0.000024 20 H -0.005762 0.007391 0.000893 -0.000532 -0.000004 0.000123 21 C -0.010435 0.000412 -0.021218 -0.001425 0.000555 0.000182 22 H 0.000350 0.000015 0.002546 -0.000303 -0.000026 0.000000 23 H 0.000912 -0.000537 -0.005744 0.007628 0.000128 -0.000004 7 8 9 10 11 12 1 C -0.063224 0.003891 0.004893 -0.029862 -0.008553 0.160017 2 H 0.005279 0.000856 -0.000360 0.001212 0.001894 -0.030039 3 C -0.063207 0.003849 0.004877 -0.017404 0.163700 -0.007775 4 H 0.005244 0.000880 -0.000366 0.000525 -0.031464 0.001873 5 O 0.265289 -0.048015 -0.035507 0.002202 -0.024988 -0.000028 6 O 0.264538 -0.047917 -0.035348 0.002500 -0.000077 -0.023747 7 C 4.654271 0.347363 0.368817 0.001853 0.001374 0.001317 8 H 0.347363 0.680243 -0.069346 0.000184 -0.000146 -0.000139 9 H 0.368817 -0.069346 0.610496 -0.000056 0.000313 0.000293 10 C 0.001853 0.000184 -0.000056 4.877200 0.516097 -0.042659 11 C 0.001374 -0.000146 0.000313 0.516097 5.018475 -0.021002 12 C 0.001317 -0.000139 0.000293 -0.042659 -0.021002 5.014628 13 C 0.001780 0.000173 -0.000030 0.556715 -0.042205 0.518938 14 H 0.000105 0.000000 0.000089 0.367576 -0.049007 0.005808 15 H -0.000102 0.000000 0.000005 -0.038550 0.361738 0.000262 16 H -0.000093 0.000000 0.000004 0.007133 0.000242 0.361898 17 H 0.000098 -0.000001 0.000091 -0.050099 0.005810 -0.049146 18 C -0.000006 0.000004 -0.000005 -0.028876 -0.037577 0.368350 19 H 0.000001 0.000000 0.000000 0.002022 0.002246 -0.034159 20 H -0.000009 0.000000 -0.000001 0.000796 0.001628 -0.037881 21 C -0.000008 0.000005 -0.000006 -0.025650 0.366650 -0.037823 22 H 0.000001 0.000000 0.000000 -0.005648 -0.033585 0.002158 23 H -0.000010 0.000000 -0.000001 0.004024 -0.038247 0.001683 13 14 15 16 17 18 1 C -0.015238 0.000216 0.001217 -0.012089 0.000624 -0.019359 2 H 0.000388 0.000012 -0.000061 0.000204 -0.000107 -0.001392 3 C -0.029031 0.000560 -0.012846 0.001112 0.000236 -0.010168 4 H 0.001183 -0.000108 0.000125 -0.000057 0.000012 0.000349 5 O 0.002285 0.000184 0.000840 -0.000017 -0.000014 0.000174 6 O 0.002034 -0.000012 -0.000019 0.000793 0.000121 0.000486 7 C 0.001780 0.000105 -0.000102 -0.000093 0.000098 -0.000006 8 H 0.000173 0.000000 0.000000 0.000000 -0.000001 0.000004 9 H -0.000030 0.000089 0.000005 0.000004 0.000091 -0.000005 10 C 0.556715 0.367576 -0.038550 0.007133 -0.050099 -0.028876 11 C -0.042205 -0.049007 0.361738 0.000242 0.005810 -0.037577 12 C 0.518938 0.005808 0.000262 0.361898 -0.049146 0.368350 13 C 4.871313 -0.049853 0.007157 -0.038587 0.367487 -0.025924 14 H -0.049853 0.610398 -0.007356 -0.000141 -0.007407 -0.000126 15 H 0.007157 -0.007356 0.609884 -0.000007 -0.000141 0.005325 16 H -0.038587 -0.000141 -0.000007 0.609705 -0.007374 -0.050386 17 H 0.367487 -0.007407 -0.000141 -0.007374 0.610921 0.005214 18 C -0.025924 -0.000126 0.005325 -0.050386 0.005214 5.070640 19 H -0.005636 -0.000002 -0.000110 -0.000968 -0.000015 0.367662 20 H 0.003967 0.000016 -0.000166 -0.001177 -0.000180 0.358562 21 C -0.028825 0.005200 -0.050218 0.005317 -0.000132 0.334412 22 H 0.002047 -0.000018 -0.001058 -0.000113 -0.000001 -0.035117 23 H 0.000793 -0.000180 -0.001115 -0.000165 0.000016 -0.029342 19 20 21 22 23 1 C 0.002450 -0.005762 -0.010435 0.000350 0.000912 2 H -0.000297 0.007391 0.000412 0.000015 -0.000537 3 C 0.000356 0.000893 -0.021218 0.002546 -0.005744 4 H 0.000017 -0.000532 -0.001425 -0.000303 0.007628 5 O 0.000000 -0.000004 0.000555 -0.000026 0.000128 6 O -0.000024 0.000123 0.000182 0.000000 -0.000004 7 C 0.000001 -0.000009 -0.000008 0.000001 -0.000010 8 H 0.000000 0.000000 0.000005 0.000000 0.000000 9 H 0.000000 -0.000001 -0.000006 0.000000 -0.000001 10 C 0.002022 0.000796 -0.025650 -0.005648 0.004024 11 C 0.002246 0.001628 0.366650 -0.033585 -0.038247 12 C -0.034159 -0.037881 -0.037823 0.002158 0.001683 13 C -0.005636 0.003967 -0.028825 0.002047 0.000793 14 H -0.000002 0.000016 0.005200 -0.000018 -0.000180 15 H -0.000110 -0.000166 -0.050218 -0.001058 -0.001115 16 H -0.000968 -0.001177 0.005317 -0.000113 -0.000165 17 H -0.000015 -0.000180 -0.000132 -0.000001 0.000016 18 C 0.367662 0.358562 0.334412 -0.035117 -0.029342 19 H 0.603539 -0.042907 -0.035461 -0.010422 0.004716 20 H -0.042907 0.622684 -0.029202 0.004701 -0.011233 21 C -0.035461 -0.029202 5.073891 0.367424 0.358322 22 H -0.010422 0.004701 0.367424 0.602668 -0.042643 23 H 0.004716 -0.011233 0.358322 -0.042643 0.623031 Mulliken charges: 1 1 C 0.082212 2 H 0.154425 3 C 0.081066 4 H 0.154206 5 O -0.478512 6 O -0.477072 7 C 0.209331 8 H 0.128115 9 H 0.151148 10 C -0.101237 11 C -0.153317 12 C -0.152828 13 C -0.100932 14 H 0.124044 15 H 0.125194 16 H 0.124766 17 H 0.123987 18 C -0.272898 19 H 0.146993 20 H 0.128292 21 C -0.271969 22 H 0.147023 23 H 0.127963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.236637 3 C 0.235273 5 O -0.478512 6 O -0.477072 7 C 0.488594 10 C 0.022807 11 C -0.028123 12 C -0.028062 13 C 0.023055 18 C 0.002387 21 C 0.003017 Electronic spatial extent (au): = 1481.3764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1476 Y= -0.0021 Z= -0.9796 Tot= 0.9907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6251 YY= -66.6116 ZZ= -61.9940 XY= -0.0101 XZ= -2.3258 YZ= 0.0368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4518 YY= -2.5347 ZZ= 2.0829 XY= -0.0101 XZ= -2.3258 YZ= 0.0368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.1768 YYY= -0.0062 ZZZ= -1.1732 XYY= 4.4839 XXY= 0.0907 XXZ= 0.5061 XZZ= -10.8916 YZZ= 0.0994 YYZ= -1.7434 XYZ= -0.0770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.6415 YYYY= -452.7289 ZZZZ= -371.9937 XXXY= -0.3920 XXXZ= -16.3425 YYYX= 0.1757 YYYZ= 0.0270 ZZZX= -7.9222 ZZZY= -0.0996 XXYY= -280.0975 XXZZ= -253.8345 YYZZ= -133.9597 XXYZ= 0.0919 YYXZ= -0.2605 ZZXY= 0.0183 N-N= 6.498013869243D+02 E-N=-2.464598285729D+03 KE= 4.957559661096D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C9H12O2|SL7514|03- Mar-2017|0||# opt=modredundant freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine||Title Card Required||0,1|C,0.2087836026,-1.347 5048507,-4.7335888944|H,-0.5925363134,-1.9452656053,-5.1556982493|C,0. 2190949872,0.0665507914,-4.7214851822|H,-0.5721738715,0.6775707847,-5. 1447517675|O,1.5159844915,0.4959446618,-4.99871417|O,1.4976651032,-1.7 936651425,-5.012395735|C,2.2626679585,-0.6522479739,-5.3695339178|H,2. 4437762877,-0.6477535034,-6.4582266983|H,3.2124269578,-0.6635588368,-4 .8257673762|C,0.8890723654,0.039176564,-2.0089324818|C,-0.1637156934,0 .7074279913,-2.6608662615|C,-0.1907406077,-2.0025839016,-2.6510635683| C,0.8758716305,-1.3511746053,-2.0074307976|H,1.7828982437,0.5824059836 ,-1.7125399794|H,-0.0984823631,1.789094017,-2.7697274112|H,-0.14441569 83,-3.0847534242,-2.7630717149|H,1.7596637,-1.9102566115,-1.7099836988 |C,-1.5853538727,-1.4122353348,-2.552902718|H,-2.0479827665,-1.7694665 932,-1.6227665175|H,-2.2153806016,-1.8004827482,-3.3640828096|C,-1.570 0449334,0.1451165614,-2.5552231251|H,-2.0217905459,0.5147176949,-1.624 8186985|H,-2.1944890106,0.5428288313,-3.3661912071||Version=EM64W-G09R evD.01|State=1-A|HF=-500.4932707|RMSD=4.511e-009|RMSF=3.743e-003|Dipol e=-0.3227893,0.0019026,-0.21845|Quadrupole=2.7150671,-1.8842834,-0.830 7837,-0.0363559,0.4629439,-0.0156968|PG=C01 [X(C9H12O2)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 22 minutes 59.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 14:02:48 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2087836026,-1.3475048507,-4.7335888944 H,0,-0.5925363134,-1.9452656053,-5.1556982493 C,0,0.2190949872,0.0665507914,-4.7214851822 H,0,-0.5721738715,0.6775707847,-5.1447517675 O,0,1.5159844915,0.4959446618,-4.99871417 O,0,1.4976651032,-1.7936651425,-5.012395735 C,0,2.2626679585,-0.6522479739,-5.3695339178 H,0,2.4437762877,-0.6477535034,-6.4582266983 H,0,3.2124269578,-0.6635588368,-4.8257673762 C,0,0.8890723654,0.039176564,-2.0089324818 C,0,-0.1637156934,0.7074279913,-2.6608662615 C,0,-0.1907406077,-2.0025839016,-2.6510635683 C,0,0.8758716305,-1.3511746053,-2.0074307976 H,0,1.7828982437,0.5824059836,-1.7125399794 H,0,-0.0984823631,1.789094017,-2.7697274112 H,0,-0.1444156983,-3.0847534242,-2.7630717149 H,0,1.7596637,-1.9102566115,-1.7099836988 C,0,-1.5853538727,-1.4122353348,-2.552902718 H,0,-2.0479827665,-1.7694665932,-1.6227665175 H,0,-2.2153806016,-1.8004827482,-3.3640828096 C,0,-1.5700449334,0.1451165614,-2.5552231251 H,0,-2.0217905459,0.5147176949,-1.6248186985 H,0,-2.1944890106,0.5428288313,-3.3661912071 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4141 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3921 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2194 frozen, calculate D2E/DX2 analyt! ! R5 R(2,20) 2.4217 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.394 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.1917 frozen, calculate D2E/DX2 analyt! ! R9 R(4,23) 2.4111 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.4189 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4197 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1037 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4071 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.3904 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(11,21) 1.5183 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4058 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.0889 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.5176 calculate D2E/DX2 analytically ! ! R22 R(13,17) 1.0873 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0985 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.098 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5574 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0983 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0981 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.0227 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.4181 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 108.3869 calculate D2E/DX2 analytically ! ! A4 A(1,2,20) 100.0283 calculate D2E/DX2 analytically ! ! A5 A(1,3,4) 123.6511 calculate D2E/DX2 analytically ! ! A6 A(1,3,5) 108.2461 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 115.289 calculate D2E/DX2 analytically ! ! A8 A(3,4,23) 99.867 calculate D2E/DX2 analytically ! ! A9 A(3,5,7) 106.9952 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 106.9534 calculate D2E/DX2 analytically ! ! A11 A(5,7,6) 107.5342 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 109.9286 calculate D2E/DX2 analytically ! ! A13 A(5,7,9) 109.5831 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 109.8671 calculate D2E/DX2 analytically ! ! A15 A(6,7,9) 109.5304 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.3489 calculate D2E/DX2 analytically ! ! A17 A(11,10,13) 117.9232 calculate D2E/DX2 analytically ! ! A18 A(11,10,14) 120.2757 calculate D2E/DX2 analytically ! ! A19 A(13,10,14) 120.4759 calculate D2E/DX2 analytically ! ! A20 A(10,11,15) 118.2405 calculate D2E/DX2 analytically ! ! A21 A(10,11,21) 119.0063 calculate D2E/DX2 analytically ! ! A22 A(15,11,21) 115.4853 calculate D2E/DX2 analytically ! ! A23 A(13,12,16) 118.3796 calculate D2E/DX2 analytically ! ! A24 A(13,12,18) 119.168 calculate D2E/DX2 analytically ! ! A25 A(16,12,18) 115.6157 calculate D2E/DX2 analytically ! ! A26 A(10,13,12) 118.0383 calculate D2E/DX2 analytically ! ! A27 A(10,13,17) 120.4487 calculate D2E/DX2 analytically ! ! A28 A(12,13,17) 120.2464 calculate D2E/DX2 analytically ! ! A29 A(12,18,19) 108.3772 calculate D2E/DX2 analytically ! ! A30 A(12,18,20) 109.9957 calculate D2E/DX2 analytically ! ! A31 A(12,18,21) 112.3247 calculate D2E/DX2 analytically ! ! A32 A(19,18,20) 105.5982 calculate D2E/DX2 analytically ! ! A33 A(19,18,21) 109.3035 calculate D2E/DX2 analytically ! ! A34 A(20,18,21) 110.9839 calculate D2E/DX2 analytically ! ! A35 A(2,20,18) 100.5552 calculate D2E/DX2 analytically ! ! A36 A(11,21,18) 112.3062 calculate D2E/DX2 analytically ! ! A37 A(11,21,22) 108.3783 calculate D2E/DX2 analytically ! ! A38 A(11,21,23) 109.9509 calculate D2E/DX2 analytically ! ! A39 A(18,21,22) 109.341 calculate D2E/DX2 analytically ! ! A40 A(18,21,23) 110.9579 calculate D2E/DX2 analytically ! ! A41 A(22,21,23) 105.6549 calculate D2E/DX2 analytically ! ! A42 A(4,23,21) 100.5092 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,20) -78.7903 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) 143.2919 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,4) -0.6826 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,5) -140.1298 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 139.683 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.2358 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 135.6454 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) -8.5267 calculate D2E/DX2 analytically ! ! D9 D(1,2,20,18) -14.3832 calculate D2E/DX2 analytically ! ! D10 D(1,3,4,23) 79.5016 calculate D2E/DX2 analytically ! ! D11 D(5,3,4,23) -143.5695 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 8.1579 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,7) -135.075 calculate D2E/DX2 analytically ! ! D14 D(3,4,23,21) 14.5725 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,6) -13.4044 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,8) 106.1765 calculate D2E/DX2 analytically ! ! D17 D(3,5,7,9) -132.3856 calculate D2E/DX2 analytically ! ! D18 D(1,6,7,5) 13.5459 calculate D2E/DX2 analytically ! ! D19 D(1,6,7,8) -106.0741 calculate D2E/DX2 analytically ! ! D20 D(1,6,7,9) 132.5609 calculate D2E/DX2 analytically ! ! D21 D(13,10,11,15) -172.7835 calculate D2E/DX2 analytically ! ! D22 D(13,10,11,21) 38.3166 calculate D2E/DX2 analytically ! ! D23 D(14,10,11,15) -5.8631 calculate D2E/DX2 analytically ! ! D24 D(14,10,11,21) -154.7629 calculate D2E/DX2 analytically ! ! D25 D(11,10,13,12) -0.3018 calculate D2E/DX2 analytically ! ! D26 D(11,10,13,17) 166.8769 calculate D2E/DX2 analytically ! ! D27 D(14,10,13,12) -167.1949 calculate D2E/DX2 analytically ! ! D28 D(14,10,13,17) -0.0163 calculate D2E/DX2 analytically ! ! D29 D(10,11,21,18) -36.2785 calculate D2E/DX2 analytically ! ! D30 D(10,11,21,22) 84.6201 calculate D2E/DX2 analytically ! ! D31 D(10,11,21,23) -160.3494 calculate D2E/DX2 analytically ! ! D32 D(15,11,21,18) 173.9933 calculate D2E/DX2 analytically ! ! D33 D(15,11,21,22) -65.1081 calculate D2E/DX2 analytically ! ! D34 D(15,11,21,23) 49.9224 calculate D2E/DX2 analytically ! ! D35 D(16,12,13,10) 172.4362 calculate D2E/DX2 analytically ! ! D36 D(16,12,13,17) 5.2306 calculate D2E/DX2 analytically ! ! D37 D(18,12,13,10) -37.7629 calculate D2E/DX2 analytically ! ! D38 D(18,12,13,17) 155.0315 calculate D2E/DX2 analytically ! ! D39 D(13,12,18,19) -85.0776 calculate D2E/DX2 analytically ! ! D40 D(13,12,18,20) 159.936 calculate D2E/DX2 analytically ! ! D41 D(13,12,18,21) 35.7848 calculate D2E/DX2 analytically ! ! D42 D(16,12,18,19) 65.5297 calculate D2E/DX2 analytically ! ! D43 D(16,12,18,20) -49.4567 calculate D2E/DX2 analytically ! ! D44 D(16,12,18,21) -173.6078 calculate D2E/DX2 analytically ! ! D45 D(12,18,20,2) -35.7676 calculate D2E/DX2 analytically ! ! D46 D(19,18,20,2) -152.5055 calculate D2E/DX2 analytically ! ! D47 D(21,18,20,2) 89.157 calculate D2E/DX2 analytically ! ! D48 D(12,18,21,11) 0.2335 calculate D2E/DX2 analytically ! ! D49 D(12,18,21,22) -120.1095 calculate D2E/DX2 analytically ! ! D50 D(12,18,21,23) 123.7432 calculate D2E/DX2 analytically ! ! D51 D(19,18,21,11) 120.5613 calculate D2E/DX2 analytically ! ! D52 D(19,18,21,22) 0.2184 calculate D2E/DX2 analytically ! ! D53 D(19,18,21,23) -115.929 calculate D2E/DX2 analytically ! ! D54 D(20,18,21,11) -123.3677 calculate D2E/DX2 analytically ! ! D55 D(20,18,21,22) 116.2894 calculate D2E/DX2 analytically ! ! D56 D(20,18,21,23) 0.142 calculate D2E/DX2 analytically ! ! D57 D(11,21,23,4) 34.9527 calculate D2E/DX2 analytically ! ! D58 D(18,21,23,4) -89.8974 calculate D2E/DX2 analytically ! ! D59 D(22,21,23,4) 151.7008 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208784 -1.347505 -4.733589 2 1 0 -0.592536 -1.945266 -5.155698 3 6 0 0.219095 0.066551 -4.721485 4 1 0 -0.572174 0.677571 -5.144752 5 8 0 1.515984 0.495945 -4.998714 6 8 0 1.497665 -1.793665 -5.012396 7 6 0 2.262668 -0.652248 -5.369534 8 1 0 2.443776 -0.647754 -6.458227 9 1 0 3.212427 -0.663559 -4.825767 10 6 0 0.889072 0.039177 -2.008932 11 6 0 -0.163716 0.707428 -2.660866 12 6 0 -0.190741 -2.002584 -2.651064 13 6 0 0.875872 -1.351175 -2.007431 14 1 0 1.782898 0.582406 -1.712540 15 1 0 -0.098482 1.789094 -2.769727 16 1 0 -0.144416 -3.084753 -2.763072 17 1 0 1.759664 -1.910257 -1.709984 18 6 0 -1.585354 -1.412235 -2.552903 19 1 0 -2.047983 -1.769467 -1.622767 20 1 0 -2.215381 -1.800483 -3.364083 21 6 0 -1.570045 0.145117 -2.555223 22 1 0 -2.021791 0.514718 -1.624819 23 1 0 -2.194489 0.542829 -3.366191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085176 0.000000 3 C 1.414145 2.212395 0.000000 4 H 2.209045 2.622938 1.085636 0.000000 5 O 2.275384 3.229553 1.393972 2.101124 0.000000 6 O 1.392123 2.100586 2.275912 3.226261 2.289724 7 C 2.259701 3.141626 2.261157 3.139311 1.418940 8 H 2.908474 3.549551 2.911307 3.546499 2.073408 9 H 3.081907 4.028569 3.082851 4.027851 2.062105 10 C 3.132001 4.004411 2.794201 3.517975 3.088762 11 C 2.942394 3.666723 2.191670 2.517423 2.886460 12 C 2.219383 2.537306 2.955661 3.680652 3.829754 13 C 2.806592 3.524309 3.131676 4.006922 3.573426 14 H 3.915243 4.887448 3.430064 4.163592 3.298130 15 H 3.713410 4.458967 2.622474 2.664697 3.040908 16 H 2.650608 2.687733 3.728035 4.473305 4.536124 17 H 3.444431 4.172172 3.917941 4.892029 4.082270 18 C 2.824626 2.836257 3.185215 3.480159 4.386507 19 H 3.866298 3.825028 4.255897 4.535459 5.406568 20 H 2.820870 2.421667 3.354851 3.465784 4.676396 21 C 3.183933 3.476736 2.810674 2.825759 3.951874 22 H 4.255324 4.534468 3.848606 3.810228 4.888699 23 H 3.349456 3.458208 2.808745 2.411087 4.054003 6 7 8 9 10 6 O 0.000000 7 C 1.419722 0.000000 8 H 2.073323 1.103663 0.000000 9 H 2.062130 1.094464 1.804438 0.000000 10 C 3.570782 3.695737 4.762898 3.718383 0.000000 11 C 3.813836 3.882388 4.801612 4.238483 1.407104 12 C 2.910369 3.902909 4.823975 4.254865 2.397314 13 C 3.100361 3.703436 4.771028 3.724960 1.390415 14 H 4.076288 3.889493 4.946877 3.645294 1.087139 15 H 4.518120 4.277169 5.099640 4.604881 2.148554 16 H 3.069657 4.301718 5.127561 4.624423 3.375761 17 H 3.314840 3.902295 4.960618 3.656895 2.155827 18 C 3.962272 4.828899 5.663027 5.361449 2.919809 19 H 4.905282 5.819635 6.694462 6.257328 3.470822 20 H 4.062473 5.039166 5.710539 5.734999 3.854660 21 C 4.382627 4.821392 5.654453 5.355499 2.521292 22 H 5.402858 5.808725 6.682399 6.247515 2.974358 23 H 4.669175 5.030690 5.700147 5.728916 3.406489 11 12 13 14 15 11 C 0.000000 12 C 2.710164 0.000000 13 C 2.396991 1.405795 0.000000 14 H 2.168930 3.385004 2.156013 0.000000 15 H 1.089086 3.794656 3.375166 2.472516 0.000000 16 H 3.793608 1.088936 2.148785 4.273899 4.874068 17 H 3.384647 2.167541 1.087261 2.492772 4.273284 18 C 2.554542 1.517595 2.521686 4.003739 3.536426 19 H 3.280719 2.135670 2.978567 4.496111 4.216566 20 H 3.315639 2.156017 3.405616 4.938824 4.209463 21 C 1.518261 2.554268 2.919156 3.484762 2.216793 22 H 2.136112 3.277610 3.467621 3.806302 2.575649 23 H 2.156065 3.317460 3.854944 4.307637 2.510416 16 17 18 19 20 16 H 0.000000 17 H 2.472641 0.000000 18 C 2.217609 3.485352 0.000000 19 H 2.579504 3.811247 1.098541 0.000000 20 H 2.509873 4.306863 1.098036 1.749619 0.000000 21 C 3.536620 4.003242 1.557429 2.182551 2.203649 22 H 4.216201 4.493011 2.182880 2.284335 2.902184 23 H 4.210215 4.939228 2.203352 2.899604 2.343406 21 22 23 21 C 0.000000 22 H 1.098331 0.000000 23 H 1.098078 1.750141 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.726273 0.703954 -0.865565 2 1 0 -0.493959 1.304185 -1.739270 3 6 0 -0.723811 -0.710138 -0.853629 4 1 0 -0.498691 -1.318704 -1.724017 5 8 0 -1.806302 -1.142035 -0.088884 6 8 0 -1.804837 1.147629 -0.105394 7 6 0 -2.585413 0.005041 0.212104 8 1 0 -3.508786 0.001835 -0.392416 9 1 0 -2.829075 0.013354 1.279068 10 6 0 0.817088 -0.688512 1.477191 11 6 0 1.051268 -1.353361 0.259374 12 6 0 1.075740 1.356687 0.253519 13 6 0 0.826599 0.701861 1.472285 14 1 0 0.429616 -1.234226 2.333890 15 1 0 0.927425 -2.435001 0.230640 16 1 0 0.961558 2.438922 0.214636 17 1 0 0.446275 1.258476 2.325320 18 6 0 2.093152 0.769345 -0.707208 19 1 0 3.090541 1.126172 -0.416204 20 1 0 1.923345 1.160283 -1.719145 21 6 0 2.081675 -0.788032 -0.701761 22 1 0 3.072168 -1.158060 -0.404549 23 1 0 1.908545 -1.183064 -1.711588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9638852 1.0028130 0.9309726 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8013869243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.493270681 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D+02 6.83D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D+01 7.92D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-01 8.74D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 9.14D-04 4.22D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.86D-07 1.49D-04. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.97D-10 3.59D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.14D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 102.39 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16817 -19.16744 -10.28578 -10.24232 -10.24183 Alpha occ. eigenvalues -- -10.18934 -10.18909 -10.18496 -10.18477 -10.17033 Alpha occ. eigenvalues -- -10.16969 -1.10115 -1.00673 -0.83152 -0.76028 Alpha occ. eigenvalues -- -0.73644 -0.72803 -0.63974 -0.60841 -0.60327 Alpha occ. eigenvalues -- -0.58731 -0.52587 -0.49924 -0.49433 -0.47283 Alpha occ. eigenvalues -- -0.45391 -0.45061 -0.44054 -0.40571 -0.39403 Alpha occ. eigenvalues -- -0.39067 -0.38007 -0.36265 -0.34949 -0.34278 Alpha occ. eigenvalues -- -0.33087 -0.32036 -0.31684 -0.27245 -0.20113 Alpha occ. eigenvalues -- -0.19317 Alpha virt. eigenvalues -- 0.00219 0.00923 0.08237 0.11002 0.11214 Alpha virt. eigenvalues -- 0.12126 0.12853 0.13814 0.14801 0.15495 Alpha virt. eigenvalues -- 0.16969 0.17175 0.17468 0.17835 0.19797 Alpha virt. eigenvalues -- 0.20252 0.21070 0.23753 0.24455 0.24785 Alpha virt. eigenvalues -- 0.30205 0.30983 0.32230 0.36234 0.43053 Alpha virt. eigenvalues -- 0.46542 0.47812 0.48568 0.50575 0.53018 Alpha virt. eigenvalues -- 0.53248 0.54440 0.56634 0.57968 0.58079 Alpha virt. eigenvalues -- 0.58172 0.60353 0.61932 0.64528 0.64952 Alpha virt. eigenvalues -- 0.67887 0.69909 0.72795 0.73629 0.74964 Alpha virt. eigenvalues -- 0.76888 0.80236 0.81392 0.82651 0.84157 Alpha virt. eigenvalues -- 0.84434 0.84638 0.85792 0.86372 0.88181 Alpha virt. eigenvalues -- 0.88458 0.88795 0.89188 0.89979 0.92010 Alpha virt. eigenvalues -- 0.94852 0.96386 0.96657 0.98932 1.02702 Alpha virt. eigenvalues -- 1.03899 1.07609 1.11805 1.12402 1.14883 Alpha virt. eigenvalues -- 1.15179 1.19833 1.21472 1.25045 1.26024 Alpha virt. eigenvalues -- 1.31530 1.33181 1.41110 1.44466 1.45930 Alpha virt. eigenvalues -- 1.47603 1.48013 1.53612 1.56227 1.58557 Alpha virt. eigenvalues -- 1.62882 1.66244 1.69605 1.72456 1.75349 Alpha virt. eigenvalues -- 1.76570 1.78717 1.85650 1.86126 1.87791 Alpha virt. eigenvalues -- 1.91354 1.94085 1.96067 1.96543 1.98927 Alpha virt. eigenvalues -- 2.02039 2.02179 2.03028 2.04536 2.06959 Alpha virt. eigenvalues -- 2.12032 2.12925 2.18821 2.19090 2.22814 Alpha virt. eigenvalues -- 2.26420 2.27842 2.28807 2.30736 2.31233 Alpha virt. eigenvalues -- 2.36957 2.40318 2.42986 2.45997 2.46360 Alpha virt. eigenvalues -- 2.48479 2.52543 2.55122 2.58415 2.61088 Alpha virt. eigenvalues -- 2.64063 2.67162 2.68157 2.69845 2.74168 Alpha virt. eigenvalues -- 2.78507 2.78719 2.85465 2.89325 2.93125 Alpha virt. eigenvalues -- 3.10159 3.12530 4.01991 4.11394 4.12698 Alpha virt. eigenvalues -- 4.23170 4.28674 4.36217 4.38513 4.45340 Alpha virt. eigenvalues -- 4.51791 4.61969 4.88197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934709 0.357679 0.460213 -0.045048 -0.039748 0.239936 2 H 0.357679 0.583525 -0.045149 -0.000996 0.001907 -0.036260 3 C 0.460213 -0.045149 4.936814 0.357427 0.238653 -0.039761 4 H -0.045048 -0.000996 0.357427 0.585086 -0.036164 0.001907 5 O -0.039748 0.001907 0.238653 -0.036164 8.196200 -0.045394 6 O 0.239936 -0.036260 -0.039761 0.001907 -0.045394 8.193013 7 C -0.063224 0.005279 -0.063207 0.005244 0.265289 0.264538 8 H 0.003891 0.000856 0.003849 0.000880 -0.048015 -0.047917 9 H 0.004893 -0.000360 0.004877 -0.000366 -0.035507 -0.035348 10 C -0.029862 0.001212 -0.017404 0.000525 0.002202 0.002500 11 C -0.008553 0.001894 0.163700 -0.031464 -0.024988 -0.000077 12 C 0.160017 -0.030039 -0.007775 0.001873 -0.000028 -0.023747 13 C -0.015238 0.000388 -0.029031 0.001183 0.002285 0.002034 14 H 0.000216 0.000012 0.000560 -0.000108 0.000184 -0.000012 15 H 0.001217 -0.000061 -0.012846 0.000125 0.000840 -0.000019 16 H -0.012089 0.000204 0.001112 -0.000057 -0.000017 0.000793 17 H 0.000624 -0.000107 0.000236 0.000012 -0.000014 0.000121 18 C -0.019359 -0.001392 -0.010168 0.000349 0.000174 0.000486 19 H 0.002450 -0.000297 0.000356 0.000017 0.000000 -0.000024 20 H -0.005762 0.007391 0.000893 -0.000532 -0.000004 0.000123 21 C -0.010435 0.000412 -0.021218 -0.001425 0.000555 0.000182 22 H 0.000350 0.000015 0.002546 -0.000303 -0.000026 0.000000 23 H 0.000912 -0.000537 -0.005744 0.007628 0.000128 -0.000004 7 8 9 10 11 12 1 C -0.063224 0.003891 0.004893 -0.029862 -0.008553 0.160017 2 H 0.005279 0.000856 -0.000360 0.001212 0.001894 -0.030039 3 C -0.063207 0.003849 0.004877 -0.017404 0.163700 -0.007775 4 H 0.005244 0.000880 -0.000366 0.000525 -0.031464 0.001873 5 O 0.265289 -0.048015 -0.035507 0.002202 -0.024988 -0.000028 6 O 0.264538 -0.047917 -0.035348 0.002500 -0.000077 -0.023747 7 C 4.654271 0.347362 0.368817 0.001853 0.001374 0.001317 8 H 0.347362 0.680243 -0.069346 0.000184 -0.000146 -0.000139 9 H 0.368817 -0.069346 0.610496 -0.000056 0.000313 0.000293 10 C 0.001853 0.000184 -0.000056 4.877201 0.516097 -0.042659 11 C 0.001374 -0.000146 0.000313 0.516097 5.018474 -0.021002 12 C 0.001317 -0.000139 0.000293 -0.042659 -0.021002 5.014628 13 C 0.001780 0.000173 -0.000030 0.556715 -0.042205 0.518938 14 H 0.000105 0.000000 0.000089 0.367576 -0.049007 0.005808 15 H -0.000102 0.000000 0.000005 -0.038550 0.361738 0.000262 16 H -0.000093 0.000000 0.000004 0.007133 0.000242 0.361898 17 H 0.000098 -0.000001 0.000091 -0.050099 0.005810 -0.049146 18 C -0.000006 0.000004 -0.000005 -0.028876 -0.037577 0.368350 19 H 0.000001 0.000000 0.000000 0.002022 0.002246 -0.034159 20 H -0.000009 0.000000 -0.000001 0.000796 0.001628 -0.037881 21 C -0.000008 0.000005 -0.000006 -0.025650 0.366650 -0.037823 22 H 0.000001 0.000000 0.000000 -0.005648 -0.033585 0.002158 23 H -0.000010 0.000000 -0.000001 0.004024 -0.038247 0.001683 13 14 15 16 17 18 1 C -0.015238 0.000216 0.001217 -0.012089 0.000624 -0.019359 2 H 0.000388 0.000012 -0.000061 0.000204 -0.000107 -0.001392 3 C -0.029031 0.000560 -0.012846 0.001112 0.000236 -0.010168 4 H 0.001183 -0.000108 0.000125 -0.000057 0.000012 0.000349 5 O 0.002285 0.000184 0.000840 -0.000017 -0.000014 0.000174 6 O 0.002034 -0.000012 -0.000019 0.000793 0.000121 0.000486 7 C 0.001780 0.000105 -0.000102 -0.000093 0.000098 -0.000006 8 H 0.000173 0.000000 0.000000 0.000000 -0.000001 0.000004 9 H -0.000030 0.000089 0.000005 0.000004 0.000091 -0.000005 10 C 0.556715 0.367576 -0.038550 0.007133 -0.050099 -0.028876 11 C -0.042205 -0.049007 0.361738 0.000242 0.005810 -0.037577 12 C 0.518938 0.005808 0.000262 0.361898 -0.049146 0.368350 13 C 4.871314 -0.049853 0.007157 -0.038587 0.367487 -0.025924 14 H -0.049853 0.610398 -0.007356 -0.000141 -0.007407 -0.000126 15 H 0.007157 -0.007356 0.609884 -0.000007 -0.000141 0.005325 16 H -0.038587 -0.000141 -0.000007 0.609705 -0.007374 -0.050386 17 H 0.367487 -0.007407 -0.000141 -0.007374 0.610921 0.005214 18 C -0.025924 -0.000126 0.005325 -0.050386 0.005214 5.070640 19 H -0.005636 -0.000002 -0.000110 -0.000968 -0.000015 0.367662 20 H 0.003967 0.000016 -0.000166 -0.001177 -0.000180 0.358562 21 C -0.028825 0.005200 -0.050218 0.005317 -0.000132 0.334412 22 H 0.002047 -0.000018 -0.001058 -0.000113 -0.000001 -0.035117 23 H 0.000793 -0.000180 -0.001115 -0.000165 0.000016 -0.029342 19 20 21 22 23 1 C 0.002450 -0.005762 -0.010435 0.000350 0.000912 2 H -0.000297 0.007391 0.000412 0.000015 -0.000537 3 C 0.000356 0.000893 -0.021218 0.002546 -0.005744 4 H 0.000017 -0.000532 -0.001425 -0.000303 0.007628 5 O 0.000000 -0.000004 0.000555 -0.000026 0.000128 6 O -0.000024 0.000123 0.000182 0.000000 -0.000004 7 C 0.000001 -0.000009 -0.000008 0.000001 -0.000010 8 H 0.000000 0.000000 0.000005 0.000000 0.000000 9 H 0.000000 -0.000001 -0.000006 0.000000 -0.000001 10 C 0.002022 0.000796 -0.025650 -0.005648 0.004024 11 C 0.002246 0.001628 0.366650 -0.033585 -0.038247 12 C -0.034159 -0.037881 -0.037823 0.002158 0.001683 13 C -0.005636 0.003967 -0.028825 0.002047 0.000793 14 H -0.000002 0.000016 0.005200 -0.000018 -0.000180 15 H -0.000110 -0.000166 -0.050218 -0.001058 -0.001115 16 H -0.000968 -0.001177 0.005317 -0.000113 -0.000165 17 H -0.000015 -0.000180 -0.000132 -0.000001 0.000016 18 C 0.367662 0.358562 0.334412 -0.035117 -0.029342 19 H 0.603539 -0.042907 -0.035461 -0.010422 0.004716 20 H -0.042907 0.622684 -0.029202 0.004701 -0.011233 21 C -0.035461 -0.029202 5.073891 0.367424 0.358322 22 H -0.010422 0.004701 0.367424 0.602668 -0.042643 23 H 0.004716 -0.011233 0.358322 -0.042643 0.623031 Mulliken charges: 1 1 C 0.082212 2 H 0.154425 3 C 0.081066 4 H 0.154206 5 O -0.478512 6 O -0.477072 7 C 0.209331 8 H 0.128115 9 H 0.151148 10 C -0.101237 11 C -0.153316 12 C -0.152829 13 C -0.100932 14 H 0.124044 15 H 0.125194 16 H 0.124766 17 H 0.123987 18 C -0.272898 19 H 0.146993 20 H 0.128292 21 C -0.271969 22 H 0.147023 23 H 0.127963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.236637 3 C 0.235272 5 O -0.478512 6 O -0.477072 7 C 0.488593 10 C 0.022807 11 C -0.028122 12 C -0.028062 13 C 0.023055 18 C 0.002387 21 C 0.003017 APT charges: 1 1 C 0.367797 2 H -0.024514 3 C 0.361493 4 H -0.023334 5 O -0.663970 6 O -0.666332 7 C 0.823111 8 H -0.130920 9 H -0.060478 10 C -0.069013 11 C 0.104718 12 C 0.101311 13 C -0.061282 14 H 0.008479 15 H -0.031958 16 H -0.032492 17 H 0.008103 18 C 0.094369 19 H -0.054751 20 H -0.045076 21 C 0.094264 22 H -0.054177 23 H -0.045345 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.343283 3 C 0.338159 5 O -0.663970 6 O -0.666332 7 C 0.631713 10 C -0.060535 11 C 0.072760 12 C 0.068819 13 C -0.053180 18 C -0.005459 21 C -0.005258 Electronic spatial extent (au): = 1481.3764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1476 Y= -0.0021 Z= -0.9796 Tot= 0.9907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6251 YY= -66.6116 ZZ= -61.9940 XY= -0.0101 XZ= -2.3258 YZ= 0.0368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4518 YY= -2.5347 ZZ= 2.0829 XY= -0.0101 XZ= -2.3258 YZ= 0.0368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.1768 YYY= -0.0062 ZZZ= -1.1732 XYY= 4.4839 XXY= 0.0907 XXZ= 0.5060 XZZ= -10.8916 YZZ= 0.0994 YYZ= -1.7434 XYZ= -0.0770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.6415 YYYY= -452.7288 ZZZZ= -371.9936 XXXY= -0.3920 XXXZ= -16.3425 YYYX= 0.1757 YYYZ= 0.0270 ZZZX= -7.9222 ZZZY= -0.0996 XXYY= -280.0975 XXZZ= -253.8345 YYZZ= -133.9597 XXYZ= 0.0919 YYXZ= -0.2605 ZZXY= 0.0183 N-N= 6.498013869243D+02 E-N=-2.464598286942D+03 KE= 4.957559655001D+02 Exact polarizability: 116.056 0.097 95.501 3.784 -0.028 95.623 Approx polarizability: 172.510 0.183 171.486 24.493 -0.465 165.653 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 --- -592.5750 -0.0003 0.0010 0.0012 11.9963 35.2812 Low frequencies --- 39.5089 48.8737 72.1529 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.8876503 8.0200016 12.1798829 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 -- -592.5743 36.8108 71.5037 Red. masses -- 7.2703 5.1756 2.2643 Frc consts -- 1.5041 0.0041 0.0068 IR Inten -- 3.9214 0.1398 1.8833 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.12 0.22 0.11 0.01 0.07 -0.01 0.00 0.04 2 1 -0.19 -0.18 -0.14 0.04 -0.03 0.01 -0.03 0.00 0.04 3 6 0.28 -0.12 0.23 -0.11 0.01 -0.07 -0.01 0.00 0.04 4 1 -0.19 0.18 -0.13 -0.03 -0.03 -0.01 -0.03 -0.01 0.04 5 8 0.01 0.00 -0.02 -0.08 0.06 -0.07 0.03 0.01 0.12 6 8 0.01 0.00 -0.02 0.09 0.06 0.07 0.03 -0.01 0.11 7 6 0.03 0.00 -0.02 0.00 0.11 0.00 -0.12 0.00 -0.23 8 1 0.02 0.00 0.00 0.00 0.20 0.00 0.15 0.00 -0.64 9 1 0.03 0.00 -0.01 0.01 0.05 0.00 -0.57 0.00 -0.34 10 6 -0.02 0.06 0.03 0.11 -0.04 0.04 0.04 0.00 0.00 11 6 -0.29 0.08 -0.22 0.29 -0.11 0.14 0.02 0.00 0.00 12 6 -0.29 -0.08 -0.22 -0.30 -0.11 -0.14 0.01 0.00 0.00 13 6 -0.02 -0.06 0.03 -0.11 -0.04 -0.04 0.03 0.00 0.00 14 1 0.25 -0.01 0.10 0.19 -0.04 0.08 0.04 0.00 0.00 15 1 -0.09 0.05 -0.08 0.36 -0.12 0.16 0.02 0.00 0.00 16 1 -0.09 -0.05 -0.08 -0.38 -0.11 -0.17 0.01 0.00 0.00 17 1 0.26 0.01 0.11 -0.20 -0.04 -0.08 0.04 0.00 0.00 18 6 0.00 0.00 0.00 -0.09 0.00 -0.01 -0.01 0.00 -0.03 19 1 -0.06 0.03 0.14 -0.18 0.13 0.13 0.00 0.00 -0.05 20 1 0.11 -0.01 -0.02 -0.01 -0.03 -0.04 -0.03 0.00 -0.02 21 6 0.00 0.00 0.00 0.09 0.00 0.01 -0.01 0.00 -0.03 22 1 -0.06 -0.03 0.14 0.18 0.13 -0.13 0.00 0.00 -0.06 23 1 0.11 0.01 -0.03 0.01 -0.03 0.04 -0.04 0.00 -0.03 4 5 6 A A A Frequencies -- 85.4794 159.5081 162.6156 Red. masses -- 3.7731 3.9815 2.3818 Frc consts -- 0.0162 0.0597 0.0371 IR Inten -- 0.1923 0.5008 0.1316 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.08 -0.01 -0.02 -0.06 -0.02 0.03 -0.03 2 1 0.09 -0.18 -0.13 -0.14 0.00 -0.08 0.00 0.04 -0.02 3 6 -0.01 -0.08 0.08 -0.03 -0.02 -0.07 0.01 0.03 -0.02 4 1 -0.09 -0.18 0.13 -0.10 -0.04 -0.07 -0.07 0.03 -0.03 5 8 0.03 0.05 0.21 0.08 -0.02 0.10 0.09 0.05 0.12 6 8 -0.03 0.05 -0.22 0.14 -0.03 0.18 -0.02 0.04 -0.03 7 6 0.00 0.09 0.00 0.08 -0.01 0.07 0.03 0.02 0.02 8 1 0.00 -0.04 0.02 0.13 0.03 -0.02 0.04 -0.05 0.00 9 1 0.01 0.28 0.01 0.00 -0.04 0.05 0.00 0.08 0.02 10 6 0.06 -0.09 -0.02 -0.19 0.04 -0.10 -0.09 -0.08 -0.05 11 6 0.05 -0.02 -0.06 -0.03 0.02 -0.05 0.00 -0.03 -0.06 12 6 -0.05 -0.02 0.06 -0.02 0.02 -0.09 -0.02 -0.03 0.01 13 6 -0.06 -0.09 0.03 -0.21 0.04 -0.12 -0.05 -0.08 -0.02 14 1 0.11 -0.15 -0.04 -0.32 0.05 -0.15 -0.17 -0.09 -0.10 15 1 0.12 -0.03 -0.10 -0.03 0.02 -0.04 -0.01 -0.03 -0.12 16 1 -0.12 -0.02 0.10 -0.03 0.01 -0.14 -0.01 -0.03 0.06 17 1 -0.11 -0.15 0.04 -0.37 0.05 -0.20 -0.06 -0.10 -0.01 18 6 0.04 0.07 0.12 0.14 -0.01 0.10 -0.09 0.01 -0.09 19 1 0.02 -0.03 0.33 0.10 -0.10 0.36 -0.09 0.19 -0.33 20 1 0.22 0.23 0.15 0.41 0.08 0.09 -0.34 -0.14 -0.10 21 6 -0.04 0.07 -0.12 0.01 0.00 -0.01 0.14 0.01 0.11 22 1 -0.02 -0.03 -0.33 -0.01 -0.11 -0.05 0.11 0.19 0.43 23 1 -0.22 0.23 -0.15 -0.03 0.08 -0.04 0.46 -0.15 0.12 7 8 9 A A A Frequencies -- 255.5048 280.0019 403.3415 Red. masses -- 4.7570 3.7942 3.3919 Frc consts -- 0.1830 0.1753 0.3251 IR Inten -- 0.0760 0.8117 2.5868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.20 0.04 0.09 0.00 -0.04 0.09 0.00 0.18 2 1 -0.14 0.27 0.08 0.15 0.05 0.01 0.14 -0.05 0.16 3 6 0.08 0.20 -0.04 0.10 0.02 -0.05 0.09 0.00 0.18 4 1 0.12 0.28 -0.08 0.16 -0.02 0.00 0.13 0.05 0.15 5 8 0.21 0.05 0.05 0.16 0.00 0.00 -0.07 -0.01 -0.03 6 8 -0.24 0.05 -0.05 0.14 0.00 0.00 -0.07 0.01 -0.03 7 6 -0.01 -0.11 0.00 0.15 -0.01 -0.02 -0.06 0.00 0.00 8 1 -0.01 -0.30 0.01 0.16 -0.02 -0.04 -0.08 0.00 0.05 9 1 -0.01 -0.13 0.00 0.13 -0.01 -0.03 -0.02 0.00 0.02 10 6 0.05 0.01 0.02 -0.07 0.00 0.07 -0.15 0.01 -0.04 11 6 0.07 -0.06 0.06 -0.03 -0.01 0.10 0.14 -0.01 0.03 12 6 -0.06 -0.06 -0.08 -0.04 0.01 0.09 0.14 0.00 0.03 13 6 -0.04 0.01 -0.03 -0.08 0.01 0.06 -0.15 -0.01 -0.04 14 1 0.07 0.03 0.05 -0.09 0.00 0.06 -0.39 -0.01 -0.16 15 1 -0.04 -0.04 0.09 -0.06 -0.01 0.11 0.23 -0.02 0.05 16 1 0.04 -0.05 -0.11 -0.04 0.01 0.09 0.23 0.01 0.05 17 1 -0.06 0.03 -0.06 -0.10 0.01 0.05 -0.40 0.02 -0.17 18 6 0.04 -0.14 0.05 -0.22 -0.01 -0.08 0.05 -0.01 -0.10 19 1 0.00 -0.21 0.28 -0.15 -0.03 -0.29 0.09 0.02 -0.27 20 1 0.27 -0.09 0.04 -0.41 0.00 -0.04 -0.13 0.00 -0.07 21 6 -0.01 -0.14 -0.04 -0.22 -0.01 -0.08 0.05 0.01 -0.10 22 1 0.02 -0.21 -0.23 -0.15 -0.01 -0.33 0.09 -0.02 -0.27 23 1 -0.21 -0.08 -0.03 -0.45 0.00 -0.05 -0.13 0.00 -0.07 10 11 12 A A A Frequencies -- 521.3203 557.7579 598.0949 Red. masses -- 3.7267 5.3682 3.5145 Frc consts -- 0.5967 0.9840 0.7407 IR Inten -- 2.6462 0.0200 3.2093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.13 0.09 -0.03 0.08 0.17 0.00 0.20 2 1 -0.13 0.02 -0.10 0.15 -0.02 0.10 0.37 0.10 0.33 3 6 0.14 0.00 0.12 -0.09 -0.03 -0.08 -0.14 0.00 -0.16 4 1 0.13 0.02 0.10 -0.15 -0.02 -0.10 -0.29 0.10 -0.27 5 8 -0.04 0.02 -0.06 -0.01 -0.02 0.04 0.02 -0.02 0.06 6 8 0.04 0.02 0.06 0.01 -0.02 -0.04 -0.02 -0.02 -0.07 7 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 8 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 9 1 0.00 0.02 0.00 0.00 0.03 0.00 0.01 -0.03 0.00 10 6 0.25 -0.01 0.05 0.04 0.19 -0.20 0.15 -0.02 0.02 11 6 -0.05 0.03 -0.07 0.07 0.06 -0.16 -0.10 -0.04 -0.01 12 6 0.05 0.03 0.07 -0.06 0.07 0.16 0.09 0.09 0.00 13 6 -0.25 0.00 -0.05 -0.04 0.19 0.19 -0.12 0.00 -0.12 14 1 0.52 -0.08 0.12 0.01 0.04 -0.31 0.31 0.05 0.13 15 1 0.01 0.01 0.01 -0.08 0.07 0.10 -0.05 -0.05 -0.01 16 1 -0.01 0.01 -0.01 0.09 0.07 -0.10 0.01 0.08 0.01 17 1 -0.52 -0.07 -0.12 0.00 0.04 0.31 -0.31 -0.04 -0.18 18 6 -0.03 -0.06 0.01 -0.14 -0.18 0.13 0.04 0.04 -0.01 19 1 0.02 -0.05 -0.15 -0.14 -0.11 0.03 0.09 -0.03 -0.12 20 1 -0.16 -0.08 0.03 -0.26 -0.13 0.17 -0.02 -0.01 -0.02 21 6 0.02 -0.06 -0.01 0.14 -0.19 -0.13 -0.10 0.02 0.07 22 1 -0.02 -0.05 0.15 0.14 -0.12 -0.03 -0.14 0.02 0.22 23 1 0.16 -0.08 -0.03 0.26 -0.14 -0.17 0.06 0.01 0.05 13 14 15 A A A Frequencies -- 604.2881 723.9238 752.8909 Red. masses -- 5.5044 1.2805 6.9348 Frc consts -- 1.1843 0.3954 2.3161 IR Inten -- 0.9984 26.7449 1.2951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.03 0.02 0.11 -0.04 -0.06 2 1 -0.04 0.07 0.00 0.22 0.06 0.16 0.02 0.26 0.13 3 6 -0.11 -0.01 -0.15 0.00 0.03 0.03 0.11 0.04 -0.06 4 1 -0.27 -0.01 -0.20 0.21 -0.05 0.15 0.02 -0.25 0.12 5 8 0.01 0.00 0.04 0.00 -0.04 0.00 0.01 0.41 0.00 6 8 -0.01 -0.02 -0.01 0.00 0.04 0.00 0.01 -0.41 0.01 7 6 -0.01 -0.02 0.01 0.02 0.00 -0.01 -0.20 0.00 0.07 8 1 0.00 -0.01 -0.01 0.03 0.00 -0.02 -0.36 0.00 0.25 9 1 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.11 0.00 0.12 10 6 -0.02 0.02 0.24 0.07 -0.01 0.01 0.04 0.00 0.00 11 6 -0.03 0.31 0.00 -0.02 0.05 -0.01 -0.01 0.01 0.00 12 6 0.03 -0.29 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 0.00 13 6 -0.12 -0.02 0.19 0.07 0.01 0.01 0.04 0.00 0.00 14 1 0.13 -0.21 0.16 -0.45 0.04 -0.19 -0.24 0.04 -0.10 15 1 0.05 0.30 -0.02 -0.35 0.10 -0.19 -0.15 0.03 -0.07 16 1 0.06 -0.29 -0.02 -0.37 -0.10 -0.20 -0.16 -0.03 -0.07 17 1 -0.09 0.22 0.05 -0.44 -0.04 -0.19 -0.24 -0.04 -0.09 18 6 0.15 -0.04 -0.14 -0.01 0.01 0.00 -0.01 0.01 0.01 19 1 0.14 0.10 -0.25 -0.02 -0.01 0.05 0.00 0.02 -0.02 20 1 -0.09 0.04 -0.07 0.02 0.03 0.01 -0.03 -0.01 0.01 21 6 0.11 0.06 -0.12 -0.01 -0.01 0.00 -0.01 -0.01 0.01 22 1 0.05 -0.10 -0.13 -0.02 0.01 0.05 0.00 -0.02 -0.02 23 1 -0.05 -0.04 -0.05 0.03 -0.03 0.00 -0.03 0.01 0.01 16 17 18 A A A Frequencies -- 813.8519 824.3861 840.4020 Red. masses -- 1.2083 2.7232 2.4708 Frc consts -- 0.4715 1.0904 1.0282 IR Inten -- 4.0672 0.1492 0.3415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.10 0.15 -0.07 0.01 0.01 -0.01 2 1 0.35 0.18 0.28 -0.11 0.00 -0.25 -0.13 -0.08 -0.11 3 6 0.00 0.02 0.01 -0.10 0.15 0.07 0.00 0.00 0.00 4 1 0.30 -0.15 0.23 0.11 0.01 0.24 -0.09 0.06 -0.07 5 8 0.01 0.01 0.00 -0.08 -0.10 0.05 0.00 0.00 0.00 6 8 0.01 -0.01 0.00 0.08 -0.10 -0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 10 6 -0.04 0.00 -0.02 0.05 -0.04 0.05 -0.02 -0.01 0.07 11 6 0.01 0.05 0.00 0.04 0.07 0.01 -0.04 -0.11 0.05 12 6 0.01 -0.04 0.00 -0.03 0.06 -0.02 -0.03 0.10 0.05 13 6 -0.04 0.00 -0.03 -0.04 -0.04 -0.05 -0.02 0.01 0.08 14 1 0.24 -0.08 0.05 -0.18 -0.03 -0.04 -0.08 0.04 0.08 15 1 0.08 0.04 0.01 -0.42 0.14 -0.27 -0.25 -0.09 0.13 16 1 0.09 -0.03 0.01 0.47 0.13 0.29 -0.27 0.08 0.11 17 1 0.26 0.08 0.05 0.15 -0.03 0.02 -0.11 -0.05 0.08 18 6 -0.04 -0.03 -0.03 -0.05 -0.03 -0.01 0.06 0.15 -0.14 19 1 -0.08 -0.19 0.28 -0.08 -0.04 0.12 0.07 -0.12 0.14 20 1 0.26 0.18 -0.01 0.09 -0.02 -0.03 0.31 0.39 -0.09 21 6 -0.04 0.03 -0.04 0.03 -0.02 0.00 0.05 -0.15 -0.14 22 1 -0.07 0.19 0.26 0.06 0.00 -0.06 0.06 0.12 0.16 23 1 0.24 -0.18 0.00 -0.04 -0.06 0.03 0.31 -0.40 -0.09 19 20 21 A A A Frequencies -- 848.6781 851.2145 882.9251 Red. masses -- 1.4723 1.5852 1.9565 Frc consts -- 0.6248 0.6767 0.8986 IR Inten -- 9.1909 11.2913 23.8843 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.02 -0.06 -0.05 0.03 0.07 -0.09 0.04 2 1 -0.37 -0.23 -0.35 -0.03 -0.02 0.06 -0.29 -0.36 -0.24 3 6 -0.04 0.02 0.02 0.08 -0.08 -0.04 -0.07 -0.08 -0.04 4 1 -0.06 0.03 0.01 -0.37 0.21 -0.39 0.35 -0.39 0.30 5 8 0.01 0.00 -0.01 0.00 0.02 0.00 0.10 0.06 -0.06 6 8 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.09 0.06 0.06 7 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.05 0.00 8 1 -0.01 -0.06 0.01 -0.01 0.08 0.01 0.00 -0.10 0.00 9 1 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 10 6 0.02 0.02 -0.04 0.05 -0.01 0.08 0.04 -0.02 0.01 11 6 0.03 0.00 -0.01 0.03 0.04 0.01 0.01 0.05 0.00 12 6 0.04 -0.05 0.00 0.02 0.01 -0.01 -0.01 0.05 0.00 13 6 0.04 0.01 0.06 0.01 -0.02 -0.05 -0.05 -0.02 -0.02 14 1 -0.05 -0.04 -0.12 -0.43 0.07 -0.08 -0.10 -0.04 -0.06 15 1 0.38 -0.04 0.14 -0.02 0.05 -0.05 -0.28 0.09 -0.17 16 1 0.07 -0.05 -0.03 0.39 0.06 0.17 0.23 0.08 0.16 17 1 -0.37 -0.04 -0.09 0.00 0.05 -0.10 0.15 -0.04 0.08 18 6 -0.02 -0.04 -0.01 -0.11 -0.04 0.01 0.01 -0.01 -0.02 19 1 0.02 -0.22 0.08 -0.15 -0.14 0.28 0.01 -0.02 0.00 20 1 0.08 0.11 0.03 0.17 0.12 0.03 0.03 -0.05 -0.04 21 6 -0.12 0.05 0.01 0.01 0.02 -0.02 0.00 -0.01 0.02 22 1 -0.15 0.21 0.31 0.07 0.17 0.00 0.00 -0.05 -0.02 23 1 0.18 -0.14 0.04 0.04 -0.08 0.02 -0.05 -0.03 0.03 22 23 24 A A A Frequencies -- 924.8313 962.8876 966.4992 Red. masses -- 2.1076 1.5882 1.3103 Frc consts -- 1.0621 0.8676 0.7211 IR Inten -- 0.5257 0.6263 0.4801 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.00 -0.02 0.02 0.01 0.05 -0.04 2 1 -0.08 -0.10 -0.12 -0.06 -0.05 -0.01 0.14 0.29 0.16 3 6 -0.04 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.04 4 1 0.09 -0.10 0.13 0.02 0.02 -0.03 0.13 -0.31 0.18 5 8 0.01 0.02 -0.01 0.01 -0.01 0.00 -0.02 -0.02 0.01 6 8 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.02 0.02 0.02 7 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.01 8 1 0.00 -0.06 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 9 1 0.00 -0.06 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 10 6 -0.02 0.04 0.05 -0.12 -0.03 0.01 0.03 0.02 0.00 11 6 -0.09 -0.13 0.02 0.02 0.08 0.00 -0.06 0.00 -0.01 12 6 0.09 -0.13 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.01 13 6 0.02 0.04 -0.05 0.12 -0.03 -0.02 0.05 -0.02 0.01 14 1 0.12 0.22 0.23 0.59 -0.12 0.28 -0.15 0.06 -0.05 15 1 -0.27 -0.11 0.05 -0.09 0.10 -0.13 0.36 -0.07 0.31 16 1 0.25 -0.12 -0.06 0.01 0.08 0.06 0.40 0.08 0.34 17 1 -0.10 0.22 -0.23 -0.56 -0.10 -0.27 -0.29 -0.08 -0.10 18 6 -0.09 0.04 0.10 -0.05 -0.03 0.00 0.02 0.03 -0.01 19 1 -0.13 0.20 0.08 -0.07 -0.07 0.10 -0.02 0.14 -0.01 20 1 -0.24 0.24 0.20 0.08 -0.04 -0.02 0.00 -0.04 -0.03 21 6 0.09 0.04 -0.10 0.05 -0.03 0.00 0.02 -0.03 -0.01 22 1 0.13 0.19 -0.08 0.07 -0.04 -0.09 -0.02 -0.14 -0.01 23 1 0.24 0.23 -0.20 -0.08 -0.05 0.03 0.00 0.03 -0.03 25 26 27 A A A Frequencies -- 979.3237 1010.0375 1023.2189 Red. masses -- 3.6919 4.6123 2.0436 Frc consts -- 2.0862 2.7723 1.2606 IR Inten -- 55.0999 8.6148 7.4203 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.07 -0.20 -0.06 0.15 0.01 0.04 0.02 2 1 0.42 -0.21 -0.11 -0.10 -0.22 0.10 -0.14 0.11 0.02 3 6 -0.04 -0.01 0.07 -0.19 0.06 0.16 -0.06 0.00 0.00 4 1 -0.43 -0.18 0.09 -0.16 0.24 0.07 0.10 -0.16 0.16 5 8 -0.06 0.17 -0.01 0.02 0.15 -0.06 0.00 0.00 0.00 6 8 0.07 0.17 0.01 0.02 -0.14 -0.06 -0.03 -0.04 0.00 7 6 0.00 -0.35 0.00 0.31 -0.01 -0.12 0.07 0.04 -0.02 8 1 -0.01 -0.25 0.00 0.33 0.00 -0.17 0.08 0.00 -0.04 9 1 0.00 -0.46 0.01 0.26 -0.01 -0.14 0.04 0.04 -0.03 10 6 -0.03 -0.03 0.03 0.02 0.02 -0.05 -0.01 -0.09 0.14 11 6 0.01 0.06 -0.01 -0.04 0.04 0.01 -0.06 0.01 -0.04 12 6 -0.01 0.06 0.01 -0.06 -0.05 0.00 0.04 0.14 0.00 13 6 0.03 -0.02 -0.03 0.02 -0.01 -0.03 0.00 -0.01 -0.03 14 1 0.01 -0.04 0.03 -0.02 0.01 -0.08 -0.29 0.01 0.09 15 1 0.12 0.05 -0.01 0.13 0.01 0.23 0.52 -0.07 0.05 16 1 -0.13 0.05 -0.02 0.23 -0.01 0.28 -0.40 0.07 -0.38 17 1 0.00 -0.04 -0.03 -0.07 -0.01 -0.07 0.15 0.04 0.01 18 6 -0.03 -0.02 0.01 0.03 0.05 0.00 -0.04 -0.10 0.04 19 1 -0.02 -0.05 0.02 -0.04 0.22 0.02 -0.01 -0.13 -0.01 20 1 0.03 -0.05 -0.01 -0.03 0.01 -0.01 0.02 -0.15 0.01 21 6 0.03 -0.02 -0.01 0.01 -0.05 0.00 0.06 0.04 -0.08 22 1 0.02 -0.04 -0.02 -0.06 -0.20 0.05 0.05 0.05 -0.03 23 1 -0.03 -0.05 0.01 -0.03 -0.02 0.00 0.15 0.13 -0.13 28 29 30 A A A Frequencies -- 1023.5215 1054.3574 1063.6628 Red. masses -- 2.2452 1.9774 2.0474 Frc consts -- 1.3858 1.2951 1.3647 IR Inten -- 6.7826 5.0871 71.9600 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.03 0.02 -0.01 0.03 0.11 -0.02 2 1 -0.07 -0.16 -0.14 -0.02 0.03 -0.02 -0.29 0.44 0.12 3 6 0.00 0.04 -0.02 -0.03 0.00 0.01 0.04 -0.11 -0.02 4 1 0.10 0.13 -0.05 -0.03 -0.06 0.05 -0.31 -0.44 0.11 5 8 0.02 -0.03 0.00 0.00 0.00 0.00 -0.08 0.02 0.02 6 8 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.08 -0.01 0.02 7 6 -0.07 0.03 0.02 0.02 0.00 0.00 0.15 0.00 -0.03 8 1 -0.08 0.01 0.04 0.02 -0.04 -0.01 0.19 0.00 -0.11 9 1 -0.03 0.03 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.06 10 6 0.00 0.03 -0.03 0.04 0.02 -0.05 -0.01 0.04 -0.03 11 6 -0.02 0.15 0.02 -0.08 -0.03 -0.04 0.08 0.03 0.01 12 6 0.05 -0.04 0.04 0.09 -0.04 0.04 0.06 -0.03 0.00 13 6 0.01 -0.10 -0.15 -0.04 0.01 0.05 -0.01 -0.04 -0.03 14 1 -0.07 0.05 -0.06 0.03 0.01 -0.06 0.08 0.04 0.01 15 1 0.30 0.10 0.45 0.12 -0.06 0.12 -0.26 0.08 -0.11 16 1 -0.40 -0.10 0.13 -0.15 -0.07 -0.12 -0.18 -0.06 -0.06 17 1 0.26 -0.01 -0.11 -0.03 0.00 0.06 0.07 -0.04 0.00 18 6 -0.06 0.09 0.07 -0.10 0.02 -0.13 -0.02 0.04 0.04 19 1 -0.06 0.13 0.05 -0.23 -0.05 0.39 0.06 -0.10 -0.05 20 1 -0.17 0.22 0.14 0.38 0.15 -0.16 -0.12 0.16 0.11 21 6 0.02 -0.14 -0.01 0.10 0.01 0.14 -0.04 -0.04 0.02 22 1 -0.02 -0.19 0.03 0.23 -0.04 -0.40 0.02 0.11 0.02 23 1 -0.08 -0.22 0.04 -0.39 0.13 0.17 -0.06 -0.18 0.08 31 32 33 A A A Frequencies -- 1105.8824 1118.4774 1161.3262 Red. masses -- 2.6372 1.7244 1.5017 Frc consts -- 1.9003 1.2710 1.1933 IR Inten -- 5.3861 0.4551 10.7185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.17 0.00 0.00 0.00 -0.02 0.03 0.02 2 1 -0.59 -0.14 -0.08 0.01 0.01 0.01 -0.05 0.08 0.04 3 6 0.11 0.01 -0.17 0.00 0.00 0.00 -0.02 -0.03 0.02 4 1 0.61 -0.15 0.09 0.03 -0.02 0.02 -0.05 -0.08 0.04 5 8 -0.11 0.04 0.08 0.00 0.00 0.00 0.03 -0.01 0.04 6 8 0.10 0.03 -0.08 0.00 0.00 0.00 0.03 0.01 0.04 7 6 0.01 -0.12 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.18 8 1 0.01 0.28 -0.01 0.00 0.00 0.00 -0.47 0.00 0.44 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.00 -0.02 10 6 0.01 0.00 -0.01 -0.01 -0.09 0.06 0.00 0.01 0.00 11 6 -0.01 0.00 0.01 0.04 -0.01 -0.07 0.01 0.00 0.00 12 6 0.01 0.00 0.00 0.04 0.01 -0.07 0.01 0.00 0.00 13 6 -0.01 0.00 0.01 -0.01 0.09 0.06 0.00 -0.01 0.00 14 1 0.00 -0.03 -0.03 0.02 -0.44 -0.14 0.00 0.05 0.03 15 1 -0.01 -0.01 0.07 0.24 -0.04 -0.29 0.00 0.00 -0.05 16 1 0.00 -0.01 -0.05 0.24 0.03 -0.29 0.00 0.00 -0.05 17 1 0.00 -0.04 0.03 0.03 0.44 -0.15 0.00 -0.05 0.03 18 6 0.00 0.00 -0.01 -0.04 0.11 0.04 0.00 0.00 0.00 19 1 -0.01 -0.02 0.03 -0.09 0.25 0.08 0.01 -0.02 -0.01 20 1 0.01 0.02 0.00 -0.09 0.15 0.05 -0.02 0.04 0.02 21 6 0.01 0.01 0.01 -0.04 -0.11 0.04 0.00 0.00 0.00 22 1 0.01 -0.02 -0.03 -0.10 -0.25 0.07 0.01 0.01 -0.01 23 1 0.01 0.04 -0.01 -0.09 -0.14 0.06 -0.02 -0.04 0.02 34 35 36 A A A Frequencies -- 1170.9200 1182.6554 1202.5321 Red. masses -- 1.2264 1.1169 2.4820 Frc consts -- 0.9907 0.9204 2.1146 IR Inten -- 0.0536 43.1105 314.8743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 0.00 0.01 -0.08 0.06 0.07 2 1 -0.04 -0.02 -0.02 0.02 0.02 0.04 -0.38 0.35 0.20 3 6 0.00 0.00 -0.01 -0.03 0.00 0.01 -0.08 -0.06 0.07 4 1 0.05 -0.02 0.02 0.03 -0.02 0.04 -0.36 -0.34 0.20 5 8 0.00 0.00 0.00 0.03 0.00 -0.02 0.14 -0.02 -0.10 6 8 0.00 0.00 0.00 0.03 0.00 -0.02 0.14 0.02 -0.10 7 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.13 0.00 0.08 8 1 0.00 0.00 0.00 0.03 0.00 -0.05 -0.03 0.00 -0.06 9 1 0.00 0.00 0.00 -0.10 0.00 0.01 -0.19 0.01 0.05 10 6 -0.01 0.04 0.03 0.00 0.02 0.01 0.00 0.00 0.00 11 6 0.03 -0.04 -0.07 0.00 0.00 -0.02 0.01 0.00 -0.01 12 6 -0.03 -0.04 0.07 0.00 0.00 -0.02 0.01 0.00 -0.01 13 6 0.01 0.04 -0.03 0.00 -0.02 0.01 0.00 0.00 0.00 14 1 -0.04 0.35 0.21 -0.05 0.42 0.24 0.01 -0.18 -0.11 15 1 0.24 -0.05 -0.49 0.21 -0.01 -0.31 -0.12 0.01 0.15 16 1 -0.24 -0.05 0.49 0.21 0.01 -0.32 -0.12 0.00 0.15 17 1 0.05 0.34 -0.21 -0.06 -0.42 0.24 0.02 0.18 -0.11 18 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.01 19 1 0.04 -0.11 -0.01 0.02 0.01 -0.02 0.08 -0.17 -0.07 20 1 0.04 -0.06 -0.04 -0.13 0.27 0.12 0.01 -0.05 -0.01 21 6 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.01 22 1 -0.04 -0.11 0.02 0.02 -0.01 -0.02 0.09 0.16 -0.07 23 1 -0.04 -0.06 0.04 -0.14 -0.26 0.13 0.01 0.05 -0.01 37 38 39 A A A Frequencies -- 1207.3221 1234.6877 1289.7405 Red. masses -- 1.0689 1.1236 1.0949 Frc consts -- 0.9180 1.0092 1.0730 IR Inten -- 0.2337 2.6320 2.7913 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.01 0.01 0.01 -0.01 0.01 0.01 2 1 -0.02 0.07 0.01 -0.14 0.08 0.02 0.03 -0.07 -0.04 3 6 -0.02 0.00 0.03 0.01 -0.01 0.01 0.01 0.01 -0.01 4 1 0.01 0.07 -0.01 -0.15 -0.08 0.01 -0.04 -0.08 0.04 5 8 0.02 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 6 8 -0.02 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.67 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 9 1 0.00 -0.74 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.03 0.00 -0.01 12 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 13 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.00 -0.01 0.16 0.09 0.01 0.02 0.01 15 1 0.00 0.00 0.00 -0.04 0.03 -0.09 0.03 -0.01 -0.02 16 1 0.00 0.00 0.01 -0.04 -0.03 -0.09 -0.03 -0.01 0.02 17 1 0.00 0.00 0.00 -0.01 -0.17 0.10 -0.01 0.03 -0.02 18 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.04 -0.01 0.04 19 1 0.00 0.00 0.00 -0.25 0.42 0.26 -0.16 0.48 0.14 20 1 0.00 0.00 0.00 0.17 -0.26 -0.16 0.08 -0.42 -0.13 21 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.04 0.00 -0.04 22 1 0.00 0.00 0.00 -0.26 -0.40 0.26 0.17 0.47 -0.14 23 1 0.00 0.00 0.00 0.17 0.25 -0.16 -0.10 -0.44 0.14 40 41 42 A A A Frequencies -- 1306.2724 1306.5532 1367.0550 Red. masses -- 1.4527 1.5892 1.3229 Frc consts -- 1.4604 1.5984 1.4567 IR Inten -- 4.7441 6.4781 0.7006 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 -0.44 0.44 0.18 -0.12 0.25 0.12 0.01 0.00 0.00 3 6 -0.03 -0.04 0.04 -0.06 -0.05 0.03 0.00 0.00 0.00 4 1 0.21 0.33 -0.16 0.43 0.40 -0.17 -0.01 0.00 0.00 5 8 -0.02 0.02 0.01 -0.02 0.03 0.01 0.00 0.00 0.00 6 8 0.02 0.03 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.31 0.01 0.01 -0.26 -0.01 0.00 0.00 0.00 9 1 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 10 6 0.01 -0.03 -0.03 -0.01 0.04 0.04 -0.01 0.04 0.03 11 6 -0.04 -0.01 0.05 0.04 0.02 -0.07 -0.01 0.01 0.03 12 6 -0.03 0.01 0.05 0.05 -0.01 -0.07 0.01 0.01 -0.03 13 6 0.01 0.03 -0.03 -0.02 -0.04 0.04 0.01 0.03 -0.03 14 1 0.02 -0.10 -0.08 -0.02 0.11 0.08 0.02 -0.23 -0.13 15 1 -0.01 -0.01 -0.06 0.00 0.02 0.04 0.16 0.00 -0.28 16 1 0.00 0.01 -0.03 0.01 -0.01 0.06 -0.16 0.01 0.28 17 1 0.02 0.08 -0.06 -0.03 -0.13 0.10 -0.03 -0.23 0.14 18 6 0.03 -0.06 -0.02 -0.04 0.08 0.04 0.05 -0.08 -0.04 19 1 -0.09 0.19 0.09 0.07 -0.13 -0.07 -0.14 0.30 0.13 20 1 -0.11 0.15 0.09 0.16 -0.34 -0.16 -0.18 0.35 0.16 21 6 0.03 0.06 -0.03 -0.05 -0.08 0.03 -0.05 -0.08 0.04 22 1 -0.06 -0.10 0.06 0.12 0.25 -0.12 0.14 0.29 -0.14 23 1 -0.13 -0.27 0.12 0.14 0.20 -0.12 0.19 0.35 -0.16 43 44 45 A A A Frequencies -- 1397.6533 1416.2376 1459.8129 Red. masses -- 1.6032 2.2846 1.3427 Frc consts -- 1.8452 2.6998 1.6858 IR Inten -- 2.9506 62.4854 6.2235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.21 0.00 -0.05 0.03 0.03 2 1 0.01 -0.01 0.00 0.44 -0.22 -0.20 0.11 -0.14 -0.04 3 6 0.00 0.00 0.00 -0.07 -0.21 0.01 0.04 0.03 -0.03 4 1 -0.01 -0.01 0.00 0.45 0.22 -0.20 -0.11 -0.14 0.05 5 8 0.01 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.02 6 8 -0.01 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.02 7 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 0.12 0.00 8 1 0.00 0.04 0.00 0.04 0.01 -0.05 0.00 -0.68 0.01 9 1 0.00 0.05 0.00 -0.02 0.01 0.02 0.00 -0.66 0.00 10 6 0.00 0.06 0.01 0.00 0.04 0.01 0.00 0.00 0.00 11 6 -0.06 -0.03 0.09 0.04 -0.03 -0.02 0.00 0.00 0.00 12 6 0.06 -0.04 -0.09 0.04 0.03 -0.02 0.00 0.00 -0.01 13 6 0.00 0.06 -0.01 0.00 -0.04 0.01 0.00 0.00 0.00 14 1 0.04 -0.38 -0.25 -0.01 -0.07 -0.06 0.00 -0.01 -0.01 15 1 0.16 -0.05 -0.35 -0.20 -0.01 0.09 0.01 -0.01 0.00 16 1 -0.16 -0.05 0.34 -0.19 0.01 0.09 -0.02 0.00 0.02 17 1 -0.05 -0.37 0.25 -0.01 0.07 -0.06 0.00 -0.01 0.01 18 6 -0.07 0.05 0.06 0.00 -0.06 -0.01 0.00 0.00 0.00 19 1 0.07 -0.20 -0.09 -0.12 0.21 0.08 0.01 -0.01 -0.01 20 1 0.10 -0.23 -0.07 -0.06 0.17 0.09 0.01 0.00 0.00 21 6 0.07 0.05 -0.06 0.00 0.06 -0.01 0.00 0.00 0.00 22 1 -0.07 -0.19 0.09 -0.12 -0.21 0.08 -0.01 -0.02 0.02 23 1 -0.10 -0.22 0.07 -0.06 -0.17 0.09 -0.01 -0.01 0.01 46 47 48 A A A Frequencies -- 1468.3209 1515.5721 1536.7002 Red. masses -- 1.9457 1.1575 1.2202 Frc consts -- 2.4715 1.5665 1.6978 IR Inten -- 17.8349 1.1163 3.2232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 2 1 0.07 -0.07 -0.09 -0.01 0.00 0.00 0.04 -0.02 -0.03 3 6 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 1 0.06 0.06 -0.09 0.01 0.00 0.00 0.04 0.02 -0.03 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 9 1 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.02 0.03 -0.06 0.01 -0.02 -0.04 0.00 -0.07 -0.01 11 6 -0.07 0.03 0.15 -0.01 0.01 0.03 0.00 0.02 0.00 12 6 -0.07 -0.03 0.15 0.01 0.01 -0.03 0.00 -0.02 0.00 13 6 0.02 -0.04 -0.06 -0.01 -0.02 0.04 0.00 0.07 -0.01 14 1 0.05 -0.13 -0.17 0.00 0.10 0.03 -0.01 0.07 0.07 15 1 0.24 0.02 -0.47 0.02 0.01 -0.05 0.00 0.01 0.05 16 1 0.24 -0.03 -0.47 -0.03 0.01 0.05 0.00 -0.01 0.05 17 1 0.05 0.13 -0.17 0.00 0.10 -0.03 -0.01 -0.06 0.07 18 6 0.00 0.06 -0.01 -0.03 -0.04 0.03 0.04 0.04 -0.03 19 1 0.10 -0.15 -0.07 0.02 0.24 -0.42 -0.02 -0.25 0.42 20 1 0.14 -0.20 -0.14 0.43 0.22 0.03 -0.44 -0.22 -0.03 21 6 0.00 -0.06 -0.01 0.03 -0.04 -0.03 0.04 -0.04 -0.03 22 1 0.10 0.15 -0.07 -0.02 0.24 0.42 -0.01 0.25 0.41 23 1 0.14 0.20 -0.14 -0.43 0.23 -0.03 -0.43 0.22 -0.03 49 50 51 A A A Frequencies -- 1559.8707 1566.8495 1577.9283 Red. masses -- 2.7565 3.0463 1.1013 Frc consts -- 3.9517 4.4063 1.6156 IR Inten -- 1.7739 1.6982 9.8257 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.08 -0.01 0.01 -0.01 0.00 2 1 -0.03 -0.01 -0.02 -0.01 0.04 0.09 -0.01 0.01 0.00 3 6 -0.01 0.01 0.00 -0.01 0.08 -0.01 0.01 0.01 0.00 4 1 0.03 -0.02 0.03 -0.02 -0.04 0.09 -0.01 -0.01 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 0.04 8 1 0.00 0.00 0.00 -0.02 0.00 0.03 0.37 -0.01 -0.60 9 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.68 0.00 0.18 10 6 -0.05 0.11 0.18 0.00 0.26 0.05 0.00 0.00 0.00 11 6 0.06 -0.07 -0.17 0.00 -0.07 -0.01 0.00 0.00 0.00 12 6 -0.06 -0.06 0.17 0.01 0.08 -0.04 0.00 0.00 0.00 13 6 0.05 0.08 -0.17 -0.01 -0.28 0.08 0.00 0.00 0.00 14 1 0.00 -0.44 -0.14 0.03 -0.22 -0.26 0.00 0.00 0.00 15 1 -0.13 -0.08 0.21 0.04 -0.08 -0.19 0.00 0.00 0.00 16 1 0.14 -0.07 -0.24 0.02 0.09 -0.16 0.00 0.00 0.00 17 1 0.00 -0.40 0.10 0.04 0.28 -0.28 0.00 0.00 0.00 18 6 0.01 0.00 -0.02 0.03 -0.01 -0.02 0.00 0.00 0.00 19 1 0.03 0.09 -0.19 -0.06 -0.08 0.32 0.00 0.00 0.00 20 1 0.28 0.03 -0.06 -0.36 -0.07 0.03 0.00 0.00 0.00 21 6 0.00 0.00 0.01 0.03 0.01 -0.03 0.00 0.00 0.00 22 1 -0.04 0.11 0.23 -0.05 0.07 0.29 0.00 0.00 0.00 23 1 -0.32 0.05 0.06 -0.32 0.07 0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2976.5771 3019.8584 3035.1155 Red. masses -- 1.0716 1.0609 1.0613 Frc consts -- 5.5938 5.7004 5.7604 IR Inten -- 200.0276 36.2031 76.7183 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.07 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.80 0.00 0.56 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 0.02 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 16 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 17 1 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 0.04 0.03 -0.02 -0.04 -0.03 0.01 19 1 0.01 0.00 0.00 -0.55 -0.18 -0.18 0.52 0.17 0.17 20 1 0.00 0.00 -0.01 0.08 -0.14 0.38 -0.07 0.11 -0.32 21 6 0.00 0.00 0.00 -0.03 0.03 0.02 -0.03 0.03 0.03 22 1 0.01 0.00 0.00 0.49 -0.17 0.16 0.44 -0.15 0.15 23 1 0.00 0.00 -0.01 -0.08 -0.13 -0.37 -0.10 -0.19 -0.51 55 56 57 A A A Frequencies -- 3039.5321 3063.7500 3099.3581 Red. masses -- 1.1028 1.1039 1.0965 Frc consts -- 6.0031 6.1052 6.2061 IR Inten -- 4.9111 50.3999 45.2979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.07 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.01 0.96 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 0.01 -0.06 0.04 0.00 0.05 0.00 0.00 0.00 19 1 0.30 0.11 0.08 -0.40 -0.14 -0.11 0.00 0.00 0.00 20 1 0.10 -0.23 0.60 -0.08 0.19 -0.49 0.00 0.00 0.00 21 6 0.04 0.00 0.05 0.04 0.00 0.05 0.00 0.00 0.00 22 1 -0.43 0.16 -0.13 -0.43 0.16 -0.12 0.00 0.00 0.00 23 1 -0.07 -0.17 -0.45 -0.09 -0.19 -0.50 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3159.0188 3162.4144 3180.8714 Red. masses -- 1.0863 1.0881 1.0898 Frc consts -- 6.3869 6.4116 6.4967 IR Inten -- 21.4977 3.0478 27.7487 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 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.02 -0.03 0.00 0.01 0.00 0.00 0.01 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 -0.02 0.00 -0.01 0.01 0.02 0.02 -0.04 11 6 -0.01 -0.07 0.00 0.01 0.04 0.00 0.00 0.02 0.00 12 6 0.00 -0.04 0.00 0.01 -0.07 0.00 0.00 0.03 0.00 13 6 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.02 0.03 0.05 14 1 -0.12 -0.17 0.26 0.04 0.05 -0.08 -0.22 -0.31 0.49 15 1 0.10 0.77 0.02 -0.06 -0.51 -0.02 -0.03 -0.28 -0.01 16 1 -0.05 0.45 -0.02 -0.09 0.79 -0.03 0.04 -0.33 0.01 17 1 0.09 -0.13 -0.20 0.10 -0.15 -0.22 0.23 -0.33 -0.51 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3188.6622 3197.6892 3207.9035 Red. masses -- 1.0892 1.0972 1.0988 Frc consts -- 6.5248 6.6098 6.6622 IR Inten -- 4.6948 27.3632 16.6391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 0.00 0.00 0.00 0.02 0.05 -0.05 2 1 0.13 0.33 -0.46 0.00 -0.01 0.01 -0.18 -0.46 0.64 3 6 0.02 -0.04 -0.05 0.00 0.00 0.00 0.01 -0.03 -0.04 4 1 -0.18 0.46 0.64 0.00 0.00 0.00 -0.12 0.34 0.46 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 10 6 0.00 0.00 0.00 0.02 0.03 -0.05 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 -0.03 -0.05 0.00 0.00 0.00 14 1 0.00 0.00 0.01 -0.25 -0.35 0.55 0.00 0.00 -0.01 15 1 0.00 0.03 0.00 -0.02 -0.19 -0.01 0.00 0.01 0.00 16 1 0.00 0.03 0.00 -0.02 0.19 -0.01 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 -0.23 0.34 0.51 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 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 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 918.964731799.678641938.55451 X 0.99968 -0.00002 -0.02511 Y 0.00006 1.00000 0.00153 Z 0.02511 -0.00153 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09425 0.04813 0.04468 Rotational constants (GHZ): 1.96389 1.00281 0.93097 1 imaginary frequencies ignored. Zero-point vibrational energy 507013.0 (Joules/Mol) 121.17902 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.96 102.88 122.99 229.50 233.97 (Kelvin) 367.61 402.86 580.32 750.06 802.49 860.52 869.43 1041.56 1083.24 1170.95 1186.11 1209.15 1221.06 1224.71 1270.33 1330.62 1385.38 1390.58 1409.03 1453.22 1472.18 1472.62 1516.98 1530.37 1591.12 1609.24 1670.89 1684.69 1701.58 1730.17 1737.07 1776.44 1855.65 1879.43 1879.84 1966.88 2010.91 2037.65 2100.34 2112.58 2180.57 2210.97 2244.30 2254.34 2270.28 4282.63 4344.90 4366.85 4373.20 4408.05 4459.28 4545.12 4550.00 4576.56 4587.77 4600.76 4615.45 Zero-point correction= 0.193111 (Hartree/Particle) Thermal correction to Energy= 0.202723 Thermal correction to Enthalpy= 0.203668 Thermal correction to Gibbs Free Energy= 0.157050 Sum of electronic and zero-point Energies= -500.300160 Sum of electronic and thermal Energies= -500.290547 Sum of electronic and thermal Enthalpies= -500.289603 Sum of electronic and thermal Free Energies= -500.336221 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.211 36.430 98.115 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.551 Vibrational 125.433 30.469 27.596 Vibration 1 0.594 1.982 5.424 Vibration 2 0.598 1.968 4.112 Vibration 3 0.601 1.959 3.761 Vibration 4 0.621 1.892 2.556 Vibration 5 0.623 1.888 2.519 Vibration 6 0.666 1.753 1.692 Vibration 7 0.680 1.711 1.534 Vibration 8 0.769 1.463 0.950 Vibration 9 0.876 1.203 0.607 Vibration 10 0.913 1.123 0.528 Vibration 11 0.956 1.036 0.453 Vibration 12 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.578389D-72 -72.237780 -166.333635 Total V=0 0.386326D+17 16.586954 38.192873 Vib (Bot) 0.122408D-85 -85.912192 -197.820132 Vib (Bot) 1 0.562206D+01 0.749896 1.726698 Vib (Bot) 2 0.288377D+01 0.459961 1.059099 Vib (Bot) 3 0.240716D+01 0.381506 0.878449 Vib (Bot) 4 0.126762D+01 0.102990 0.237143 Vib (Bot) 5 0.124220D+01 0.094193 0.216887 Vib (Bot) 6 0.761857D+00 -0.118127 -0.271997 Vib (Bot) 7 0.686644D+00 -0.163268 -0.375939 Vib (Bot) 8 0.440816D+00 -0.355743 -0.819128 Vib (Bot) 9 0.309250D+00 -0.509690 -1.173605 Vib (Bot) 10 0.279264D+00 -0.553985 -1.275598 Vib (Bot) 11 0.250148D+00 -0.601803 -1.385702 Vib (Bot) 12 0.246010D+00 -0.609047 -1.402384 Vib (V=0) 0.817603D+03 2.912542 6.706377 Vib (V=0) 1 0.614425D+01 0.788469 1.815517 Vib (V=0) 2 0.342680D+01 0.534888 1.231626 Vib (V=0) 3 0.295854D+01 0.471078 1.084697 Vib (V=0) 4 0.186267D+01 0.270136 0.622011 Vib (V=0) 5 0.183906D+01 0.264595 0.609252 Vib (V=0) 6 0.141128D+01 0.149612 0.344495 Vib (V=0) 7 0.134940D+01 0.130141 0.299660 Vib (V=0) 8 0.116657D+01 0.066912 0.154070 Vib (V=0) 9 0.108791D+01 0.036592 0.084256 Vib (V=0) 10 0.107270D+01 0.030479 0.070181 Vib (V=0) 11 0.105908D+01 0.024930 0.057404 Vib (V=0) 12 0.105724D+01 0.024175 0.055666 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640962D+06 5.806832 13.370726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002697940 -0.004730650 0.014565771 2 1 -0.000045704 0.000024755 0.000025533 3 6 -0.002639733 0.004691645 0.014586499 4 1 -0.000020628 -0.000025798 -0.000005391 5 8 -0.000083540 -0.000021899 0.000003765 6 8 -0.000075190 0.000033622 -0.000008440 7 6 0.000084703 -0.000016323 -0.000018783 8 1 0.000002496 -0.000006436 0.000013903 9 1 -0.000005978 -0.000000979 0.000011450 10 6 0.000072127 -0.000066106 -0.000001925 11 6 0.002626669 -0.004539505 -0.014604367 12 6 0.002682932 0.004570726 -0.014633383 13 6 0.000104088 0.000080903 0.000011573 14 1 -0.000012684 0.000006577 0.000014366 15 1 0.000000078 0.000000786 0.000012560 16 1 0.000005394 -0.000001752 0.000014661 17 1 -0.000017106 -0.000005640 0.000014771 18 6 0.000028179 0.000011458 0.000023446 19 1 -0.000016221 -0.000000830 0.000005904 20 1 0.000012154 -0.000013366 -0.000039405 21 6 0.000055206 -0.000010107 -0.000002728 22 1 -0.000015638 0.000000285 0.000010965 23 1 -0.000043665 0.000018636 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.014633383 RMS 0.003742916 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014653104 RMS 0.001884852 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00076 0.00084 0.00500 0.00511 0.01198 Eigenvalues --- 0.01616 0.01730 0.01901 0.01997 0.02130 Eigenvalues --- 0.02788 0.02973 0.03226 0.03867 0.04008 Eigenvalues --- 0.04139 0.05375 0.05589 0.06243 0.07065 Eigenvalues --- 0.07798 0.08325 0.08711 0.08847 0.09791 Eigenvalues --- 0.10368 0.10786 0.11254 0.11808 0.11954 Eigenvalues --- 0.12141 0.14625 0.17756 0.19164 0.20633 Eigenvalues --- 0.21079 0.23376 0.25776 0.26371 0.26508 Eigenvalues --- 0.28466 0.28779 0.28994 0.31436 0.32470 Eigenvalues --- 0.32754 0.33310 0.34195 0.34639 0.35184 Eigenvalues --- 0.35373 0.35444 0.35515 0.35836 0.35916 Eigenvalues --- 0.40449 0.40743 0.41136 0.44213 0.46048 Eigenvalues --- 0.479371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 77.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00487235 RMS(Int)= 0.00002524 Iteration 2 RMS(Cart)= 0.00003071 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000763 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05069 0.00013 0.00000 0.00000 -0.00001 2.05068 R2 2.67235 0.00026 0.00000 0.00041 0.00042 2.67276 R3 2.63073 -0.00003 0.00000 -0.00087 -0.00087 2.62987 R4 4.19403 -0.01465 0.00000 0.00000 0.00000 4.19403 R5 4.57629 -0.00072 0.00000 -0.00862 -0.00862 4.56767 R6 2.05156 0.00014 0.00000 -0.00002 -0.00002 2.05154 R7 2.63422 -0.00003 0.00000 -0.00062 -0.00062 2.63361 R8 4.14166 -0.01463 0.00000 0.00000 0.00000 4.14166 R9 4.55629 -0.00068 0.00000 0.00642 0.00642 4.56271 R10 2.68141 -0.00001 0.00000 0.00038 0.00037 2.68178 R11 2.68289 -0.00004 0.00000 0.00036 0.00036 2.68324 R12 2.08562 -0.00001 0.00000 -0.00031 -0.00031 2.08531 R13 2.06824 0.00000 0.00000 0.00025 0.00025 2.06849 R14 2.65904 0.00004 0.00000 0.00045 0.00045 2.65949 R15 2.62750 -0.00007 0.00000 -0.00032 -0.00032 2.62719 R16 2.05440 0.00000 0.00000 0.00002 0.00002 2.05441 R17 2.05807 0.00000 0.00000 0.00001 0.00001 2.05808 R18 2.86910 0.00009 0.00000 -0.00004 -0.00004 2.86906 R19 2.65657 0.00008 0.00000 0.00054 0.00054 2.65710 R20 2.05779 0.00000 0.00000 0.00002 0.00002 2.05781 R21 2.86784 0.00009 0.00000 -0.00005 -0.00005 2.86779 R22 2.05463 -0.00001 0.00000 0.00002 0.00002 2.05464 R23 2.07594 0.00001 0.00000 0.00003 0.00003 2.07597 R24 2.07499 -0.00045 0.00000 0.00013 0.00013 2.07512 R25 2.94311 -0.00008 0.00000 -0.00003 -0.00003 2.94309 R26 2.07555 0.00002 0.00000 0.00008 0.00008 2.07562 R27 2.07507 -0.00044 0.00000 0.00008 0.00008 2.07515 A1 2.16460 -0.00004 0.00000 -0.00077 -0.00077 2.16383 A2 2.01443 -0.00004 0.00000 -0.00040 -0.00039 2.01404 A3 1.89171 -0.00006 0.00000 0.00041 0.00039 1.89210 A4 1.74582 -0.00076 0.00000 0.00071 0.00071 1.74653 A5 2.15812 -0.00004 0.00000 -0.00083 -0.00083 2.15729 A6 1.88925 -0.00008 0.00000 0.00019 0.00018 1.88943 A7 2.01217 -0.00003 0.00000 -0.00071 -0.00070 2.01148 A8 1.74301 -0.00075 0.00000 0.00032 0.00031 1.74332 A9 1.86742 0.00010 0.00000 0.00173 0.00169 1.86910 A10 1.86669 0.00010 0.00000 0.00173 0.00168 1.86837 A11 1.87683 -0.00004 0.00000 0.00053 0.00049 1.87731 A12 1.91862 -0.00001 0.00000 -0.00015 -0.00014 1.91847 A13 1.91259 0.00003 0.00000 0.00018 0.00019 1.91277 A14 1.91754 -0.00002 0.00000 -0.00026 -0.00025 1.91729 A15 1.91167 0.00003 0.00000 0.00012 0.00013 1.91180 A16 1.92595 0.00000 0.00000 -0.00039 -0.00039 1.92556 A17 2.05815 -0.00001 0.00000 -0.00018 -0.00018 2.05797 A18 2.09921 0.00000 0.00000 0.00009 0.00009 2.09929 A19 2.10270 0.00002 0.00000 0.00035 0.00035 2.10305 A20 2.06369 -0.00004 0.00000 -0.00018 -0.00018 2.06350 A21 2.07705 0.00005 0.00000 -0.00056 -0.00056 2.07650 A22 2.01560 -0.00001 0.00000 -0.00001 -0.00001 2.01559 A23 2.06611 -0.00004 0.00000 -0.00030 -0.00030 2.06581 A24 2.07987 0.00004 0.00000 0.00039 0.00039 2.08026 A25 2.01787 -0.00001 0.00000 -0.00012 -0.00012 2.01775 A26 2.06016 -0.00001 0.00000 0.00000 0.00000 2.06016 A27 2.10223 0.00002 0.00000 0.00032 0.00032 2.10254 A28 2.09870 0.00000 0.00000 -0.00015 -0.00015 2.09855 A29 1.89154 0.00045 0.00000 0.00051 0.00051 1.89205 A30 1.91979 -0.00063 0.00000 -0.00048 -0.00048 1.91930 A31 1.96043 -0.00001 0.00000 -0.00009 -0.00009 1.96034 A32 1.84304 0.00011 0.00000 -0.00005 -0.00005 1.84299 A33 1.90771 -0.00031 0.00000 0.00003 0.00003 1.90774 A34 1.93703 0.00040 0.00000 0.00010 0.00010 1.93713 A35 1.75502 -0.00262 0.00000 0.00250 0.00250 1.75752 A36 1.96011 -0.00001 0.00000 0.00000 0.00000 1.96011 A37 1.89156 0.00044 0.00000 -0.00022 -0.00022 1.89134 A38 1.91901 -0.00062 0.00000 0.00044 0.00044 1.91945 A39 1.90836 -0.00030 0.00000 -0.00014 -0.00014 1.90822 A40 1.93658 0.00039 0.00000 0.00003 0.00003 1.93661 A41 1.84403 0.00011 0.00000 -0.00013 -0.00013 1.84389 A42 1.75422 -0.00264 0.00000 -0.00229 -0.00229 1.75193 D1 -1.37515 -0.00066 0.00000 0.00158 0.00158 -1.37357 D2 2.50091 -0.00043 0.00000 0.00254 0.00255 2.50347 D3 -0.01191 0.00000 0.00000 -0.00082 -0.00082 -0.01274 D4 -2.44573 0.00021 0.00000 0.00122 0.00122 -2.44451 D5 2.43793 -0.00022 0.00000 -0.00198 -0.00198 2.43595 D6 0.00412 0.00000 0.00000 0.00006 0.00006 0.00418 D7 2.36746 -0.00015 0.00000 0.00874 0.00874 2.37620 D8 -0.14882 0.00004 0.00000 0.00998 0.00999 -0.13883 D9 -0.25103 0.00061 0.00000 -0.00174 -0.00175 -0.25278 D10 1.38756 0.00066 0.00000 0.00203 0.00203 1.38960 D11 -2.50576 0.00041 0.00000 0.00017 0.00016 -2.50560 D12 0.14238 -0.00004 0.00000 -0.01009 -0.01010 0.13228 D13 -2.35750 0.00016 0.00000 -0.00815 -0.00815 -2.36565 D14 0.25434 -0.00060 0.00000 -0.00360 -0.00359 0.25074 D15 -0.23395 0.00006 0.00000 0.01636 0.01636 -0.21759 D16 1.85313 0.00001 0.00000 0.01628 0.01627 1.86940 D17 -2.31057 0.00003 0.00000 0.01581 0.01581 -2.29475 D18 0.23642 -0.00006 0.00000 -0.01632 -0.01632 0.22010 D19 -1.85134 -0.00002 0.00000 -0.01630 -0.01630 -1.86764 D20 2.31362 -0.00003 0.00000 -0.01573 -0.01574 2.29789 D21 -3.01564 -0.00003 0.00000 -0.00075 -0.00075 -3.01639 D22 0.66875 -0.00003 0.00000 0.00072 0.00072 0.66947 D23 -0.10233 0.00000 0.00000 0.00053 0.00053 -0.10180 D24 -2.70112 0.00000 0.00000 0.00201 0.00201 -2.69912 D25 -0.00527 0.00000 0.00000 0.00078 0.00078 -0.00449 D26 2.91255 0.00003 0.00000 0.00159 0.00159 2.91414 D27 -2.91810 -0.00003 0.00000 -0.00048 -0.00048 -2.91858 D28 -0.00028 0.00000 0.00000 0.00034 0.00034 0.00005 D29 -0.63318 0.00003 0.00000 -0.00326 -0.00326 -0.63644 D30 1.47690 -0.00006 0.00000 -0.00359 -0.00359 1.47331 D31 -2.79863 -0.00002 0.00000 -0.00363 -0.00363 -2.80226 D32 3.03676 0.00004 0.00000 -0.00178 -0.00178 3.03497 D33 -1.13635 -0.00005 0.00000 -0.00211 -0.00211 -1.13846 D34 0.87131 -0.00001 0.00000 -0.00215 -0.00215 0.86916 D35 3.00958 0.00003 0.00000 0.00014 0.00014 3.00972 D36 0.09129 0.00000 0.00000 -0.00073 -0.00073 0.09056 D37 -0.65909 0.00003 0.00000 0.00003 0.00004 -0.65905 D38 2.70581 0.00000 0.00000 -0.00084 -0.00084 2.70497 D39 -1.48488 0.00006 0.00000 -0.00291 -0.00291 -1.48779 D40 2.79141 0.00001 0.00000 -0.00288 -0.00287 2.78854 D41 0.62456 -0.00003 0.00000 -0.00258 -0.00258 0.62198 D42 1.14371 0.00005 0.00000 -0.00307 -0.00307 1.14064 D43 -0.86318 0.00000 0.00000 -0.00304 -0.00304 -0.86622 D44 -3.03003 -0.00004 0.00000 -0.00274 -0.00274 -3.03277 D45 -0.62426 0.00104 0.00000 0.00170 0.00170 -0.62256 D46 -2.66172 0.00076 0.00000 0.00137 0.00137 -2.66036 D47 1.55608 0.00085 0.00000 0.00130 0.00130 1.55739 D48 0.00407 0.00000 0.00000 0.00386 0.00386 0.00794 D49 -2.09631 -0.00035 0.00000 0.00424 0.00424 -2.09207 D50 2.15973 -0.00052 0.00000 0.00446 0.00446 2.16419 D51 2.10419 0.00035 0.00000 0.00447 0.00447 2.10866 D52 0.00381 0.00000 0.00000 0.00484 0.00484 0.00865 D53 -2.02334 -0.00017 0.00000 0.00507 0.00507 -2.01828 D54 -2.15317 0.00053 0.00000 0.00449 0.00449 -2.14869 D55 2.02963 0.00018 0.00000 0.00486 0.00486 2.03449 D56 0.00248 0.00001 0.00000 0.00509 0.00509 0.00756 D57 0.61004 -0.00102 0.00000 0.00237 0.00236 0.61240 D58 -1.56901 -0.00084 0.00000 0.00202 0.00202 -1.56698 D59 2.64768 -0.00075 0.00000 0.00225 0.00225 2.64993 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.028644 0.001800 NO RMS Displacement 0.004874 0.001200 NO Predicted change in Energy=-1.135044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C9H12O2|SL7514|03- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.2087836026,-1.3475048507,-4.7 335888944|H,-0.5925363134,-1.9452656053,-5.1556982493|C,0.2190949872,0 .0665507914,-4.7214851822|H,-0.5721738715,0.6775707847,-5.1447517675|O ,1.5159844915,0.4959446618,-4.99871417|O,1.4976651032,-1.7936651425,-5 .012395735|C,2.2626679585,-0.6522479739,-5.3695339178|H,2.4437762877,- 0.6477535034,-6.4582266983|H,3.2124269578,-0.6635588368,-4.8257673762| C,0.8890723654,0.039176564,-2.0089324818|C,-0.1637156934,0.7074279913, -2.6608662615|C,-0.1907406077,-2.0025839016,-2.6510635683|C,0.87587163 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00000029,-0.00001096,0.00004366,-0.00001864,0.00000074|||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 12 minutes 42.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 14:15:30 2017.