Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13368. 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 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 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-07 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: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 396.4992089071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.860613086943E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0023 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.22757 -1.09559 -1.08813 -0.97432 -0.96495 Alpha occ. eigenvalues -- -0.95491 -0.88722 -0.81078 -0.79694 -0.76128 Alpha occ. eigenvalues -- -0.68307 -0.64134 -0.62161 -0.59565 -0.58059 Alpha occ. eigenvalues -- -0.57964 -0.56110 -0.53173 -0.51836 -0.49612 Alpha occ. eigenvalues -- -0.49097 -0.48101 -0.47307 -0.46876 -0.44242 Alpha occ. eigenvalues -- -0.42129 -0.41580 -0.34933 -0.31419 -0.30374 Alpha virt. eigenvalues -- 0.02707 0.04165 0.06066 0.08425 0.09267 Alpha virt. eigenvalues -- 0.11093 0.14532 0.15253 0.15922 0.16986 Alpha virt. eigenvalues -- 0.18035 0.18067 0.18293 0.18351 0.19354 Alpha virt. eigenvalues -- 0.20526 0.21064 0.21294 0.22012 0.22165 Alpha virt. eigenvalues -- 0.22427 0.23340 0.23675 0.24127 0.24254 Alpha virt. eigenvalues -- 0.24701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.023494 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.809044 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.020636 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.801792 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.387060 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.397880 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.814348 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.884441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866745 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.062159 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.238487 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167540 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.128323 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857097 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856452 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.860731 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853707 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.252861 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.864249 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873990 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.234781 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866641 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877542 Mulliken charges: 1 1 C -0.023494 2 H 0.190956 3 C -0.020636 4 H 0.198208 5 O -0.387060 6 O -0.397880 7 C 0.185652 8 H 0.115559 9 H 0.133255 10 C -0.062159 11 C -0.238487 12 C -0.167540 13 C -0.128323 14 H 0.142903 15 H 0.143548 16 H 0.139269 17 H 0.146293 18 C -0.252861 19 H 0.135751 20 H 0.126010 21 C -0.234781 22 H 0.133359 23 H 0.122458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.167463 3 C 0.177571 5 O -0.387060 6 O -0.397880 7 C 0.434466 10 C 0.080745 11 C -0.094939 12 C -0.028271 13 C 0.017970 18 C 0.008900 21 C 0.021035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2906 Y= 0.1128 Z= -0.7601 Tot= 0.8215 N-N= 3.964992089071D+02 E-N=-7.157850980904D+02 KE=-3.797825108069D+01 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 -0.032775496 -0.029504066 -0.045232886 2 1 0.004446475 -0.003079066 -0.014018902 3 6 -0.037014631 0.029706381 -0.056980298 4 1 0.002127935 0.004278653 -0.021429337 5 8 0.022036575 0.025937495 -0.044086817 6 8 0.016327149 -0.026788255 -0.035339232 7 6 0.048694799 -0.000746750 -0.028762388 8 1 -0.002096430 -0.000004646 -0.002097041 9 1 0.002098938 -0.000343163 0.003734166 10 6 0.016818490 -0.007561345 0.065621949 11 6 -0.023454052 0.012083470 0.033374515 12 6 -0.019360015 -0.007911801 0.026228415 13 6 0.013524771 0.003903138 0.061467021 14 1 0.005603770 0.001139811 0.012489023 15 1 -0.003315511 -0.000196740 0.002140471 16 1 -0.003252403 -0.000241375 0.001730665 17 1 0.003681436 -0.000365549 0.008461547 18 6 0.001244312 0.006396392 0.013208003 19 1 -0.002124742 0.000529177 0.005269896 20 1 -0.005331363 -0.000546655 -0.003371864 21 6 -0.000114513 -0.006773306 0.016063724 22 1 -0.002150757 -0.000589882 0.005286609 23 1 -0.005614736 0.000678082 -0.003757237 ------------------------------------------------------------------- Cartesian Forces: Max 0.065621949 RMS 0.021296005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157325058 RMS 0.028548847 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=-1.90350354D-01 EMin= 4.31503556D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.19631616 RMS(Int)= 0.01381787 Iteration 2 RMS(Cart)= 0.03031268 RMS(Int)= 0.00220800 Iteration 3 RMS(Cart)= 0.00074373 RMS(Int)= 0.00218252 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00218252 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218252 Iteration 1 RMS(Cart)= 0.00073728 RMS(Int)= 0.00027943 Iteration 2 RMS(Cart)= 0.00022922 RMS(Int)= 0.00030817 Iteration 3 RMS(Cart)= 0.00007286 RMS(Int)= 0.00032775 Iteration 4 RMS(Cart)= 0.00002319 RMS(Int)= 0.00033481 Iteration 5 RMS(Cart)= 0.00000738 RMS(Int)= 0.00033713 Iteration 6 RMS(Cart)= 0.00000235 RMS(Int)= 0.00033788 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00033812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03788 -0.00866 0.00000 -0.00761 -0.00449 2.03339 R2 2.51355 0.07514 0.00000 0.09409 0.09794 2.61150 R3 2.62555 0.03591 0.00000 0.04849 0.04952 2.67507 R4 4.19402 0.15336 0.00000 0.00000 0.00000 4.19402 R5 3.51803 -0.02352 0.00000 -0.11547 -0.11343 3.40460 R6 2.03788 -0.01338 0.00000 -0.02451 -0.02603 2.01184 R7 2.62556 0.03981 0.00000 0.05362 0.05435 2.67991 R8 4.14166 0.15733 0.00000 0.00000 0.00000 4.14166 R9 3.38626 -0.00969 0.00000 -0.07528 -0.07837 3.30789 R10 2.69850 0.03766 0.00000 0.05001 0.04801 2.74651 R11 2.69850 0.03593 0.00000 0.04734 0.04514 2.74365 R12 2.08618 0.00130 0.00000 0.00216 0.00216 2.08834 R13 2.06626 0.00401 0.00000 0.00651 0.00651 2.07277 R14 2.53140 0.00884 0.00000 0.00965 0.01034 2.54174 R15 2.77268 -0.02657 0.00000 -0.04457 -0.04438 2.72830 R16 2.05518 0.00547 0.00000 0.00876 0.00876 2.06395 R17 2.05732 -0.00026 0.00000 -0.00041 -0.00041 2.05691 R18 2.85531 0.00047 0.00000 0.00170 0.00167 2.85699 R19 2.53140 0.00255 0.00000 0.00121 0.00071 2.53212 R20 2.05732 0.00018 0.00000 0.00030 0.00030 2.05762 R21 2.85531 0.00075 0.00000 0.00083 0.00063 2.85594 R22 2.05518 0.00342 0.00000 0.00547 0.00547 2.06066 R23 2.07753 0.00507 0.00000 0.00833 0.00833 2.08586 R24 2.07754 -0.01358 0.00000 -0.03824 -0.03828 2.03927 R25 2.94891 -0.01662 0.00000 -0.04007 -0.04154 2.90737 R26 2.07754 0.00508 0.00000 0.00834 0.00834 2.08589 R27 2.07753 0.00225 0.00000 -0.00811 -0.00983 2.06770 A1 2.31349 -0.01094 0.00000 -0.00800 -0.01292 2.30058 A2 2.04069 0.01699 0.00000 0.02160 0.01040 2.05109 A3 1.92808 -0.00414 0.00000 -0.00527 -0.00782 1.92027 A4 1.99286 0.02322 0.00000 0.06112 0.06294 2.05580 A5 2.31350 -0.01282 0.00000 -0.02322 -0.02786 2.28564 A6 1.92809 -0.01264 0.00000 -0.01933 -0.02025 1.90783 A7 2.04069 0.02713 0.00000 0.05006 0.03991 2.08060 A8 2.09207 0.00333 0.00000 0.00210 0.00520 2.09727 A9 1.81624 0.01061 0.00000 0.02253 0.02444 1.84068 A10 1.81623 0.00757 0.00000 0.01612 0.01873 1.83496 A11 1.87477 0.00065 0.00000 -0.00575 -0.00695 1.86781 A12 1.91018 -0.00251 0.00000 -0.00767 -0.00763 1.90255 A13 1.91597 0.00132 0.00000 0.00773 0.00816 1.92413 A14 1.91016 -0.00322 0.00000 -0.01002 -0.01018 1.89998 A15 1.91598 0.00158 0.00000 0.00878 0.00944 1.92541 A16 1.93575 0.00209 0.00000 0.00644 0.00644 1.94220 A17 2.11778 -0.01709 0.00000 -0.03736 -0.03894 2.07884 A18 2.10050 0.01024 0.00000 0.02289 0.02347 2.12397 A19 2.06491 0.00684 0.00000 0.01447 0.01503 2.07994 A20 2.10017 -0.01305 0.00000 -0.02900 -0.03112 2.06905 A21 2.14984 0.03290 0.00000 0.07484 0.06999 2.21984 A22 2.03317 -0.01986 0.00000 -0.04586 -0.04767 1.98550 A23 2.10017 -0.01271 0.00000 -0.02577 -0.02725 2.07292 A24 2.14984 0.03212 0.00000 0.06815 0.06239 2.21223 A25 2.03317 -0.01941 0.00000 -0.04236 -0.04379 1.98938 A26 2.11778 -0.01731 0.00000 -0.04041 -0.04320 2.07458 A27 2.06491 0.00719 0.00000 0.01659 0.01784 2.08275 A28 2.10050 0.01012 0.00000 0.02383 0.02504 2.12554 A29 1.89021 -0.00232 0.00000 0.00074 -0.00050 1.88971 A30 1.89016 0.01357 0.00000 0.01150 0.01364 1.90380 A31 2.01557 -0.01274 0.00000 -0.02228 -0.02222 1.99335 A32 1.82561 -0.01478 0.00000 -0.03257 -0.03095 1.79467 A33 1.91622 0.01173 0.00000 0.02522 0.02674 1.94296 A34 1.91626 0.00411 0.00000 0.01572 0.01213 1.92839 A35 1.79394 0.02816 0.00000 -0.02855 -0.03097 1.76297 A36 2.01556 -0.01788 0.00000 -0.04293 -0.04631 1.96925 A37 1.89016 -0.00165 0.00000 0.00571 0.00848 1.89864 A38 1.89021 0.02389 0.00000 0.04657 0.04699 1.93720 A39 1.91626 0.01120 0.00000 0.02153 0.02212 1.93838 A40 1.91623 -0.00208 0.00000 0.00593 0.00799 1.92422 A41 1.82561 -0.01305 0.00000 -0.03637 -0.03778 1.78783 A42 1.71318 0.05238 0.00000 0.04943 0.04753 1.76071 D1 -0.83940 0.01599 0.00000 0.04257 0.04228 -0.79712 D2 2.25097 0.06916 0.00000 0.27446 0.27241 2.52337 D3 0.00000 0.00891 0.00000 0.03278 0.03169 0.03169 D4 3.09293 0.05410 0.00000 0.23344 0.22971 -2.96055 D5 -3.09284 -0.04218 0.00000 -0.18852 -0.18583 3.00452 D6 0.00009 0.00300 0.00000 0.01215 0.01220 0.01228 D7 2.98366 -0.04037 0.00000 -0.17864 -0.17842 2.80524 D8 -0.19821 0.00108 0.00000 0.00338 0.00348 -0.19473 D9 -0.61078 -0.02294 0.00000 -0.06900 -0.06691 -0.67769 D10 0.83248 -0.01860 0.00000 -0.04986 -0.04798 0.78451 D11 -2.25797 -0.06514 0.00000 -0.25906 -0.26070 -2.51868 D12 0.19807 -0.00570 0.00000 -0.02206 -0.02250 0.17557 D13 -2.98372 0.03059 0.00000 0.14179 0.14680 -2.83692 D14 0.70600 -0.01200 0.00000 -0.05279 -0.05384 0.65216 D15 -0.31681 0.00487 0.00000 0.02330 0.02409 -0.29272 D16 1.75548 0.00002 0.00000 0.00379 0.00399 1.75946 D17 -2.39929 0.00185 0.00000 0.01179 0.01227 -2.38703 D18 0.31686 -0.00385 0.00000 -0.01780 -0.01812 0.29875 D19 -1.75544 0.00055 0.00000 0.00020 0.00032 -1.75512 D20 2.39934 -0.00098 0.00000 -0.00697 -0.00711 2.39223 D21 3.14150 0.00260 0.00000 0.00965 0.00813 -3.13355 D22 0.00007 0.03757 0.00000 0.15972 0.15963 0.15969 D23 -0.00004 -0.00478 0.00000 -0.02343 -0.02386 -0.02389 D24 -3.14147 0.03019 0.00000 0.12664 0.12764 -3.01383 D25 0.00030 -0.00321 0.00000 -0.01080 -0.00907 -0.00877 D26 -3.14135 -0.00794 0.00000 -0.03680 -0.03542 3.10642 D27 -3.14134 0.00402 0.00000 0.02162 0.02210 -3.11924 D28 0.00019 -0.00070 0.00000 -0.00438 -0.00425 -0.00406 D29 -0.00072 -0.03226 0.00000 -0.14033 -0.14212 -0.14283 D30 2.15570 -0.03156 0.00000 -0.13805 -0.13935 2.01635 D31 -2.15713 -0.03567 0.00000 -0.15437 -0.15544 -2.31257 D32 3.14103 0.00146 0.00000 0.00440 0.00324 -3.13892 D33 -0.98574 0.00217 0.00000 0.00667 0.00601 -0.97973 D34 0.98462 -0.00195 0.00000 -0.00964 -0.01008 0.97453 D35 3.14149 0.00174 0.00000 0.00068 0.00050 -3.14119 D36 -0.00004 0.00656 0.00000 0.02720 0.02752 0.02748 D37 0.00006 -0.03486 0.00000 -0.15031 -0.14965 -0.14959 D38 -3.14148 -0.03004 0.00000 -0.12380 -0.12263 3.01908 D39 -2.15712 0.03172 0.00000 0.13508 0.13402 -2.02309 D40 2.15572 0.04334 0.00000 0.16694 0.16360 2.31932 D41 -0.00071 0.03627 0.00000 0.15300 0.15290 0.15219 D42 0.98463 -0.00358 0.00000 -0.01054 -0.00999 0.97464 D43 -0.98572 0.00803 0.00000 0.02132 0.01959 -0.96613 D44 3.14104 0.00097 0.00000 0.00739 0.00889 -3.13326 D45 -0.56411 -0.00523 0.00000 0.00320 0.00122 -0.56289 D46 -2.57708 -0.00139 0.00000 0.01317 0.01104 -2.56604 D47 1.65098 -0.00904 0.00000 -0.00617 -0.00894 1.64204 D48 0.00098 -0.00355 0.00000 -0.01141 -0.00961 -0.00863 D49 -2.14165 0.00284 0.00000 -0.00465 -0.00406 -2.14570 D50 2.14365 0.01341 0.00000 0.02367 0.02456 2.16821 D51 2.14365 -0.00662 0.00000 -0.00666 -0.00562 2.13803 D52 0.00102 -0.00023 0.00000 0.00011 -0.00006 0.00096 D53 -1.99687 0.01033 0.00000 0.02842 0.02855 -1.96832 D54 -2.14165 -0.01551 0.00000 -0.02289 -0.02089 -2.16254 D55 1.99891 -0.00912 0.00000 -0.01612 -0.01534 1.98357 D56 0.00102 0.00145 0.00000 0.01220 0.01328 0.01430 D57 0.57388 -0.00386 0.00000 -0.03812 -0.04192 0.53196 D58 -1.64121 0.00348 0.00000 -0.02044 -0.02191 -1.66312 D59 2.58682 -0.00151 0.00000 -0.02867 -0.03092 2.55590 Item Value Threshold Converged? Maximum Force 0.076986 0.000450 NO RMS Force 0.020442 0.000300 NO Maximum Displacement 1.016446 0.001800 NO RMS Displacement 0.218383 0.001200 NO Predicted change in Energy=-1.503483D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146756 -1.322860 -4.627658 2 1 0 -0.646926 -2.049311 -4.640467 3 6 0 0.131603 0.058812 -4.650592 4 1 0 -0.680001 0.747725 -4.661478 5 8 0 1.449704 0.538878 -4.858642 6 8 0 1.469411 -1.796048 -4.802468 7 6 0 2.238528 -0.631938 -5.204025 8 1 0 2.381928 -0.658985 -6.299451 9 1 0 3.200277 -0.610570 -4.677062 10 6 0 0.991241 0.042063 -2.315182 11 6 0 -0.143034 0.715553 -2.577746 12 6 0 -0.193443 -2.028794 -2.551225 13 6 0 0.965031 -1.401429 -2.306711 14 1 0 1.937115 0.558393 -2.137385 15 1 0 -0.111209 1.803498 -2.589287 16 1 0 -0.211527 -3.117465 -2.544082 17 1 0 1.889301 -1.951447 -2.127019 18 6 0 -1.559244 -1.392482 -2.668325 19 1 0 -2.190225 -1.773685 -1.846803 20 1 0 -2.053065 -1.776444 -3.547667 21 6 0 -1.538840 0.145734 -2.690569 22 1 0 -2.159575 0.562456 -1.878527 23 1 0 -2.043008 0.518231 -3.587392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076023 0.000000 3 C 1.381945 2.247307 0.000000 4 H 2.229797 2.797310 1.064622 0.000000 5 O 2.284096 3.337990 1.418147 2.148984 0.000000 6 O 1.415585 2.137584 2.292008 3.333261 2.335685 7 C 2.277078 3.263799 2.285292 3.273475 1.453390 8 H 2.869079 3.722793 2.880613 3.746625 2.092808 9 H 3.135887 4.107589 3.140945 4.111175 2.102072 10 C 2.814910 3.530494 2.488654 2.965824 2.631769 11 C 2.905382 3.486144 2.191671 2.152046 2.787565 12 C 2.219382 2.137990 2.978438 3.521216 3.823225 13 C 2.462223 2.909394 2.884559 3.587467 3.242230 14 H 3.598049 4.443288 3.134591 3.640904 2.764632 15 H 3.741072 4.397552 2.711432 2.394191 3.030790 16 H 2.773132 2.392772 3.826729 4.431989 4.635269 17 H 3.112038 3.572037 3.674107 4.506697 3.722463 18 C 2.598898 2.270043 2.982382 3.053885 4.193020 19 H 3.660312 3.203483 4.075556 4.069482 5.260058 20 H 2.492255 1.801638 3.058984 3.081771 4.398723 21 C 2.958093 3.068523 2.576746 2.232594 3.713017 22 H 4.053554 4.091180 3.631459 3.157258 4.680656 23 H 3.044148 3.106491 2.463817 1.750462 3.716927 6 7 8 9 10 6 O 0.000000 7 C 1.451875 0.000000 8 H 2.089631 1.105104 0.000000 9 H 2.101662 1.096862 1.817741 0.000000 10 C 3.129520 3.217983 4.277836 3.299129 0.000000 11 C 3.722567 3.792744 4.702752 4.164548 1.345031 12 C 2.808443 3.860445 4.749538 4.248280 2.397424 13 C 2.576612 3.257044 4.301255 3.352663 1.443755 14 H 3.586754 3.303334 4.359203 3.067900 1.092193 15 H 4.511459 4.276619 5.103418 4.599181 2.095992 16 H 3.109984 4.388155 5.183910 4.740731 3.388460 17 H 2.712653 3.366159 4.395717 3.165333 2.194538 18 C 3.726954 4.629393 5.408876 5.224888 2.947475 19 H 4.704189 5.673480 6.478674 6.198445 3.692973 20 H 3.739352 4.740379 5.337621 5.498400 3.754170 21 C 4.156947 4.603340 5.389250 5.193975 2.559877 22 H 5.223171 5.641704 6.454590 6.159205 3.223215 23 H 4.378286 4.718892 5.321763 5.472989 3.324443 11 12 13 14 15 11 C 0.000000 12 C 2.744938 0.000000 13 C 2.404762 1.339939 0.000000 14 H 2.132050 3.376993 2.194202 0.000000 15 H 1.088471 3.833363 3.392594 2.439290 0.000000 16 H 3.833778 1.088845 2.094138 4.277148 4.922193 17 H 3.383257 2.126913 1.090452 2.510316 4.279643 18 C 2.541195 1.511297 2.550060 4.038854 3.509607 19 H 3.304781 2.132704 3.210254 4.749523 4.203549 20 H 3.286185 2.124799 3.284739 4.833415 4.183931 21 C 1.511852 2.560875 2.968236 3.543806 2.190107 22 H 2.139809 3.321562 3.715285 4.104862 2.498232 23 H 2.160607 3.313890 3.791244 4.236215 2.525860 16 17 18 19 20 16 H 0.000000 17 H 2.438651 0.000000 18 C 2.192566 3.535240 0.000000 19 H 2.491423 4.093001 1.103789 0.000000 20 H 2.489334 4.194177 1.079133 1.706388 0.000000 21 C 3.525859 4.058067 1.538512 2.195544 2.166521 22 H 4.216595 4.772301 2.192250 2.336558 2.875383 23 H 4.202512 4.867756 2.174750 2.881701 2.295041 21 22 23 21 C 0.000000 22 H 1.103804 0.000000 23 H 1.094180 1.713407 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 -0.510196 0.631728 -0.947226 2 1 0 0.089390 1.316170 -1.521561 3 6 0 -0.533930 -0.748874 -0.891123 4 1 0 0.059875 -1.477910 -1.390447 5 8 0 -1.670065 -1.168797 -0.153559 6 8 0 -1.614051 1.164647 -0.239142 7 6 0 -2.474190 0.027285 0.033823 8 1 0 -3.302651 0.022253 -0.697532 9 1 0 -2.851697 0.073507 1.062637 10 6 0 0.356130 -0.604925 1.428462 11 6 0 1.027430 -1.343915 0.527152 12 6 0 1.122654 1.393553 0.348567 13 6 0 0.402381 0.834767 1.330607 14 1 0 -0.246397 -1.066035 2.214098 15 1 0 0.980092 -2.428569 0.604948 16 1 0 1.156765 2.479470 0.276438 17 1 0 -0.167161 1.436927 2.039204 18 6 0 2.064515 0.685173 -0.597538 19 1 0 3.085687 1.063182 -0.416798 20 1 0 1.863131 1.011882 -1.606118 21 6 0 2.012195 -0.849848 -0.508142 22 1 0 3.007838 -1.268051 -0.279703 23 1 0 1.796120 -1.279292 -1.491056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0083778 1.1376343 1.0182389 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.0620535392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996846 0.059516 -0.045228 0.026634 Ang= 9.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.189255216775E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003662682 0.021689790 -0.035938588 2 1 0.007610367 -0.003052426 -0.013402237 3 6 0.011836173 -0.030996286 -0.032349351 4 1 0.004692069 0.008593095 -0.015068762 5 8 -0.005597782 0.000029667 -0.006750928 6 8 -0.004873112 0.001383639 -0.007749191 7 6 0.008337895 0.000360342 -0.005116554 8 1 -0.003286333 0.000289813 0.000901765 9 1 -0.004719186 0.000151049 0.005485934 10 6 0.010521281 -0.003348228 0.023024221 11 6 -0.011369439 0.018595950 0.018956693 12 6 -0.015347564 -0.018285759 0.019793426 13 6 0.014375062 0.007109497 0.023577982 14 1 -0.001576640 -0.001911700 -0.001787358 15 1 -0.001685885 0.003886358 -0.001363413 16 1 -0.002194141 -0.003384165 -0.001888158 17 1 -0.000264103 0.001757377 -0.001702777 18 6 0.002840243 0.002576473 0.020666972 19 1 -0.000784127 0.001946916 0.006034645 20 1 -0.009492012 -0.004833398 -0.013582837 21 6 0.001451119 -0.004456547 0.019599494 22 1 -0.000221077 -0.001144039 0.005722931 23 1 -0.003915492 0.003042581 -0.007063911 ------------------------------------------------------------------- Cartesian Forces: Max 0.035938588 RMS 0.011688408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053679703 RMS 0.008066703 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= -6.71D-02 DEPred=-1.50D-01 R= 4.47D-01 Trust test= 4.47D-01 RLast= 7.77D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00436 0.00968 0.01321 0.01371 0.01521 Eigenvalues --- 0.01622 0.01720 0.01973 0.02009 0.02080 Eigenvalues --- 0.02351 0.02862 0.03240 0.03656 0.04371 Eigenvalues --- 0.04815 0.05779 0.06359 0.07171 0.07523 Eigenvalues --- 0.07640 0.07730 0.08480 0.10034 0.10935 Eigenvalues --- 0.11644 0.11938 0.15571 0.15745 0.15856 Eigenvalues --- 0.15988 0.15992 0.16244 0.16721 0.21821 Eigenvalues --- 0.21902 0.22852 0.24348 0.26073 0.30065 Eigenvalues --- 0.30918 0.31592 0.33242 0.33286 0.33551 Eigenvalues --- 0.33750 0.33848 0.34431 0.34568 0.34873 Eigenvalues --- 0.34965 0.35084 0.35097 0.35981 0.38231 Eigenvalues --- 0.39767 0.43923 0.44818 0.51278 0.53868 Eigenvalues --- 0.572291000.000001000.000001000.000001000.00000 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=-8.96411170D-02 EMin= 4.36490779D-03 Quartic linear search produced a step of 0.98933. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.17399582 RMS(Int)= 0.02417969 Iteration 2 RMS(Cart)= 0.06428836 RMS(Int)= 0.00613745 Iteration 3 RMS(Cart)= 0.00224799 RMS(Int)= 0.00599249 Iteration 4 RMS(Cart)= 0.00001003 RMS(Int)= 0.00599249 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00599249 Iteration 1 RMS(Cart)= 0.00084331 RMS(Int)= 0.00029913 Iteration 2 RMS(Cart)= 0.00024303 RMS(Int)= 0.00032955 Iteration 3 RMS(Cart)= 0.00007695 RMS(Int)= 0.00035020 Iteration 4 RMS(Cart)= 0.00002447 RMS(Int)= 0.00035764 Iteration 5 RMS(Cart)= 0.00000778 RMS(Int)= 0.00036009 Iteration 6 RMS(Cart)= 0.00000248 RMS(Int)= 0.00036087 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00036112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 -0.00389 -0.00444 -0.00323 -0.00317 2.03022 R2 2.61150 -0.00521 0.09690 -0.11327 -0.00542 2.60608 R3 2.67507 -0.00302 0.04899 -0.05891 -0.00742 2.66765 R4 4.19402 0.05088 0.00000 0.00000 0.00000 4.19402 R5 3.40460 0.00546 -0.11222 0.04890 -0.06231 3.34229 R6 2.01184 0.00294 -0.02576 0.03256 0.00659 2.01844 R7 2.67991 -0.00419 0.05377 -0.06703 -0.01085 2.66906 R8 4.14166 0.05368 0.00000 0.00000 0.00000 4.14166 R9 3.30789 0.00448 -0.07753 0.03517 -0.04620 3.26169 R10 2.74651 -0.00180 0.04750 -0.05644 -0.01473 2.73178 R11 2.74365 -0.00051 0.04466 -0.05021 -0.01159 2.73206 R12 2.08834 -0.00133 0.00214 -0.00606 -0.00392 2.08442 R13 2.07277 -0.00150 0.00644 -0.01080 -0.00436 2.06841 R14 2.54174 0.01343 0.01023 0.01367 0.02533 2.56707 R15 2.72830 -0.00110 -0.04391 0.04204 -0.00106 2.72724 R16 2.06395 -0.00256 0.00867 -0.01603 -0.00736 2.05658 R17 2.05691 0.00385 -0.00041 0.01135 0.01094 2.06785 R18 2.85699 0.00192 0.00166 0.00328 0.00460 2.86159 R19 2.53212 0.02017 0.00071 0.03744 0.03747 2.56959 R20 2.05762 0.00341 0.00029 0.00938 0.00968 2.06730 R21 2.85594 0.00283 0.00062 0.00810 0.00823 2.86416 R22 2.06066 -0.00139 0.00541 -0.00942 -0.00401 2.05665 R23 2.08586 0.00427 0.00824 0.00421 0.01245 2.09831 R24 2.03927 0.02256 -0.03787 0.09609 0.05687 2.09613 R25 2.90737 0.00028 -0.04110 0.03294 -0.01260 2.89477 R26 2.08589 0.00390 0.00826 0.00313 0.01138 2.09727 R27 2.06770 0.01225 -0.00972 0.03947 0.02673 2.09443 A1 2.30058 0.00331 -0.01278 0.03281 0.00763 2.30821 A2 2.05109 -0.00277 0.01029 -0.04168 -0.06127 1.98982 A3 1.92027 -0.00120 -0.00773 0.00007 -0.01364 1.90663 A4 2.05580 -0.00514 0.06227 -0.06816 0.00469 2.06050 A5 2.28564 0.00221 -0.02756 0.03632 -0.00299 2.28265 A6 1.90783 0.00278 -0.02004 0.02859 0.00311 1.91094 A7 2.08060 -0.00581 0.03949 -0.07521 -0.06651 2.01409 A8 2.09727 -0.00414 0.00515 -0.02387 -0.00674 2.09053 A9 1.84068 -0.00063 0.02418 -0.01735 0.01370 1.85438 A10 1.83496 0.00089 0.01853 -0.00511 0.02053 1.85549 A11 1.86781 -0.00109 -0.00688 0.00150 -0.01020 1.85761 A12 1.90255 -0.00128 -0.00755 -0.00588 -0.01138 1.89117 A13 1.92413 -0.00112 0.00808 -0.01246 -0.00442 1.91972 A14 1.89998 -0.00088 -0.01007 -0.00128 -0.00962 1.89036 A15 1.92541 -0.00092 0.00933 -0.01266 -0.00305 1.92236 A16 1.94220 0.00504 0.00637 0.02980 0.03615 1.97834 A17 2.07884 -0.00178 -0.03852 0.02209 -0.02482 2.05402 A18 2.12397 0.00167 0.02322 -0.01084 0.01452 2.13849 A19 2.07994 0.00000 0.01487 -0.01290 0.00432 2.08425 A20 2.06905 0.00189 -0.03078 0.03342 -0.00428 2.06478 A21 2.21984 -0.00089 0.06925 -0.07184 -0.02247 2.19737 A22 1.98550 -0.00184 -0.04716 0.02736 -0.02446 1.96104 A23 2.07292 0.00231 -0.02695 0.03154 -0.00073 2.07219 A24 2.21223 -0.00055 0.06172 -0.06215 -0.01921 2.19302 A25 1.98938 -0.00246 -0.04332 0.02111 -0.02630 1.96308 A26 2.07458 -0.00126 -0.04273 0.02968 -0.02373 2.05085 A27 2.08275 -0.00073 0.01765 -0.01942 0.00172 2.08447 A28 2.12554 0.00187 0.02477 -0.01182 0.01603 2.14157 A29 1.88971 -0.00055 -0.00049 0.00662 0.00712 1.89683 A30 1.90380 0.00399 0.01350 -0.00041 0.01844 1.92224 A31 1.99335 -0.00162 -0.02198 0.00719 -0.02058 1.97277 A32 1.79467 0.00083 -0.03062 0.02942 0.00006 1.79473 A33 1.94296 0.00150 0.02645 -0.01465 0.01515 1.95811 A34 1.92839 -0.00378 0.01200 -0.02540 -0.01743 1.91096 A35 1.76297 0.01162 -0.03063 0.02888 -0.00516 1.75782 A36 1.96925 0.00399 -0.04582 0.04775 -0.00714 1.96211 A37 1.89864 -0.00272 0.00839 -0.01187 0.00145 1.90008 A38 1.93720 -0.00108 0.04649 -0.04298 0.00698 1.94418 A39 1.93838 0.00147 0.02189 -0.00957 0.01466 1.95305 A40 1.92422 -0.00336 0.00791 -0.01662 -0.00668 1.91754 A41 1.78783 0.00142 -0.03738 0.03041 -0.00890 1.77893 A42 1.76071 0.00893 0.04702 -0.03446 0.00947 1.77018 D1 -0.79712 -0.00243 0.04183 -0.02257 0.02044 -0.77668 D2 2.52337 0.00298 0.26950 0.04804 0.31066 2.83403 D3 0.03169 -0.00210 0.03135 -0.02368 0.00629 0.03798 D4 -2.96055 0.00512 0.22726 0.06693 0.29342 -2.66713 D5 3.00452 -0.00737 -0.18384 -0.09392 -0.27768 2.72684 D6 0.01228 -0.00015 0.01207 -0.00330 0.00945 0.02173 D7 2.80524 -0.00246 -0.17652 -0.03583 -0.20388 2.60136 D8 -0.19473 0.00132 0.00344 0.01567 0.01682 -0.17791 D9 -0.67769 -0.00006 -0.06619 0.02251 -0.03829 -0.71598 D10 0.78451 0.00362 -0.04746 0.03023 -0.01699 0.76751 D11 -2.51868 -0.00352 -0.25792 -0.05944 -0.31232 -2.83099 D12 0.17557 -0.00107 -0.02226 -0.01055 -0.03210 0.14347 D13 -2.83692 0.00449 0.14524 0.05808 0.20100 -2.63591 D14 0.65216 0.00832 -0.05327 0.07084 0.01403 0.66619 D15 -0.29272 0.00235 0.02384 0.02266 0.04441 -0.24831 D16 1.75946 0.00004 0.00394 0.01888 0.02191 1.78138 D17 -2.38703 0.00475 0.01214 0.04410 0.05656 -2.33046 D18 0.29875 -0.00211 -0.01792 -0.02221 -0.03735 0.26139 D19 -1.75512 0.00046 0.00032 -0.01542 -0.01372 -1.76884 D20 2.39223 -0.00464 -0.00703 -0.04354 -0.05042 2.34182 D21 -3.13355 0.00145 0.00804 0.02040 0.02497 -3.10859 D22 0.15969 0.00883 0.15792 0.11212 0.26777 0.42746 D23 -0.02389 -0.00285 -0.02360 -0.04049 -0.06546 -0.08936 D24 -3.01383 0.00453 0.12628 0.05123 0.17734 -2.83649 D25 -0.00877 0.00046 -0.00897 0.00398 -0.00346 -0.01223 D26 3.10642 -0.00436 -0.03504 -0.06190 -0.09414 3.01228 D27 -3.11924 0.00462 0.02186 0.06329 0.08384 -3.03540 D28 -0.00406 -0.00020 -0.00421 -0.00259 -0.00684 -0.01089 D29 -0.14283 -0.00958 -0.14060 -0.11531 -0.25746 -0.40029 D30 2.01635 -0.00693 -0.13786 -0.10338 -0.24248 1.77387 D31 -2.31257 -0.00731 -0.15378 -0.09611 -0.24865 -2.56122 D32 -3.13892 -0.00278 0.00321 -0.02826 -0.02840 3.11587 D33 -0.97973 -0.00013 0.00595 -0.01633 -0.01342 -0.99315 D34 0.97453 -0.00050 -0.00997 -0.00906 -0.01959 0.95494 D35 -3.14119 -0.00264 0.00049 -0.03318 -0.03128 3.11071 D36 0.02748 0.00234 0.02723 0.03448 0.06284 0.09032 D37 -0.14959 -0.00891 -0.14805 -0.11269 -0.25860 -0.40819 D38 3.01908 -0.00393 -0.12132 -0.04503 -0.16448 2.85460 D39 -2.02309 0.00730 0.13259 0.10686 0.23798 -1.78511 D40 2.31932 0.00466 0.16186 0.06948 0.22502 2.54434 D41 0.15219 0.00769 0.15127 0.09796 0.24851 0.40070 D42 0.97464 0.00164 -0.00988 0.03180 0.02466 0.99930 D43 -0.96613 -0.00100 0.01938 -0.00558 0.01170 -0.95443 D44 -3.13326 0.00203 0.00879 0.02290 0.03519 -3.09807 D45 -0.56289 -0.00020 0.00121 0.02856 0.03251 -0.53038 D46 -2.56604 -0.00162 0.01092 0.00692 0.01662 -2.54942 D47 1.64204 -0.00207 -0.00885 0.01958 0.00709 1.64912 D48 -0.00863 0.00114 -0.00951 0.01120 0.00360 -0.00503 D49 -2.14570 0.00071 -0.00401 -0.00076 -0.00401 -2.14971 D50 2.16821 0.00009 0.02430 -0.02265 0.00243 2.17064 D51 2.13803 0.00037 -0.00556 0.01390 0.00925 2.14728 D52 0.00096 -0.00006 -0.00006 0.00194 0.00165 0.00260 D53 -1.96832 -0.00068 0.02825 -0.01995 0.00809 -1.96023 D54 -2.16254 0.00003 -0.02067 0.02633 0.00762 -2.15492 D55 1.98357 -0.00041 -0.01517 0.01437 0.00001 1.98358 D56 0.01430 -0.00102 0.01314 -0.00752 0.00645 0.02075 D57 0.53196 0.00519 -0.04147 0.02919 -0.02097 0.51099 D58 -1.66312 0.00329 -0.02168 0.01096 -0.01187 -1.67499 D59 2.55590 0.00233 -0.03059 0.01314 -0.02108 2.53483 Item Value Threshold Converged? Maximum Force 0.020443 0.000450 NO RMS Force 0.004440 0.000300 NO Maximum Displacement 1.096823 0.001800 NO RMS Displacement 0.231926 0.001200 NO Predicted change in Energy=-4.217760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257037 -1.315316 -4.565165 2 1 0 -0.531226 -2.043161 -4.620845 3 6 0 0.249548 0.063493 -4.591373 4 1 0 -0.561962 0.755938 -4.644583 5 8 0 1.480009 0.531757 -5.102827 6 8 0 1.504439 -1.782730 -5.032387 7 6 0 2.188905 -0.633677 -5.581350 8 1 0 2.098205 -0.668582 -6.680089 9 1 0 3.226007 -0.610378 -5.232172 10 6 0 0.915693 0.044522 -1.924588 11 6 0 -0.118542 0.690101 -2.523694 12 6 0 -0.171977 -2.011676 -2.501992 13 6 0 0.892493 -1.398472 -1.919022 14 1 0 1.797106 0.566403 -1.556972 15 1 0 -0.095627 1.783470 -2.561480 16 1 0 -0.195766 -3.104882 -2.535103 17 1 0 1.760611 -1.945887 -1.556846 18 6 0 -1.541032 -1.395733 -2.710552 19 1 0 -2.231727 -1.794151 -1.937805 20 1 0 -1.987332 -1.767994 -3.655336 21 6 0 -1.512947 0.135766 -2.727209 22 1 0 -2.187423 0.570544 -1.960550 23 1 0 -1.963692 0.510532 -3.667826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074344 0.000000 3 C 1.379078 2.246879 0.000000 4 H 2.228712 2.799368 1.068111 0.000000 5 O 2.279566 3.302662 1.412406 2.104731 0.000000 6 O 1.411660 2.093113 2.275474 3.296247 2.315688 7 C 2.286783 3.210658 2.286308 3.221154 1.445598 8 H 2.877684 3.611628 2.883782 3.639922 2.076230 9 H 3.123559 4.067356 3.118338 4.069495 2.090385 10 C 3.042308 3.704294 2.748791 3.176153 3.264515 11 C 2.886237 3.469736 2.191671 2.167746 3.038481 12 C 2.219382 2.149323 2.974814 3.521714 3.995304 13 C 2.722645 3.121289 3.113226 3.766378 3.769294 14 H 3.868063 4.649545 3.443173 3.890304 3.560174 15 H 3.706967 4.367360 2.682896 2.369094 3.241583 16 H 2.743853 2.364341 3.803308 4.414741 4.756740 17 H 3.421745 3.827541 3.940719 4.714692 4.334910 18 C 2.584397 2.255680 2.978758 3.054298 4.308699 19 H 3.650514 3.186285 4.080317 4.076483 5.404091 20 H 2.463717 1.768664 3.038774 3.062764 4.405286 21 C 2.935399 3.049157 2.566461 2.228297 3.841635 22 H 4.039292 4.080639 3.621762 3.143330 4.829645 23 H 3.011740 3.079213 2.439511 1.726014 3.730785 6 7 8 9 10 6 O 0.000000 7 C 1.445744 0.000000 8 H 2.075766 1.103029 0.000000 9 H 2.092395 1.094554 1.836243 0.000000 10 C 3.652929 3.931022 4.951933 4.087366 0.000000 11 C 3.878467 4.052895 4.902612 4.495899 1.358434 12 C 3.043959 4.117656 4.941065 4.578626 2.396742 13 C 3.196119 3.959576 4.965304 4.128358 1.443192 14 H 4.205067 4.217738 5.278463 4.115054 1.088297 15 H 4.624216 4.492360 5.271470 4.888390 2.110057 16 H 3.297759 4.590548 5.327173 5.020484 3.395116 17 H 3.488787 4.254640 5.290850 4.176002 2.193364 18 C 3.849101 4.768085 5.434152 5.449771 2.954245 19 H 4.851341 5.845007 6.519545 6.483906 3.645154 20 H 3.753526 4.736788 5.200908 5.568248 3.835135 21 C 4.254303 4.737285 5.414116 5.411955 2.559456 22 H 5.348265 5.806254 6.494312 6.434541 3.147590 23 H 4.375959 4.713263 5.192595 5.535033 3.398073 11 12 13 14 15 11 C 0.000000 12 C 2.702393 0.000000 13 C 2.397908 1.359768 0.000000 14 H 2.149316 3.378882 2.193203 0.000000 15 H 1.094261 3.796380 3.393212 2.464290 0.000000 16 H 3.795786 1.093966 2.115584 4.290293 4.889448 17 H 3.378527 2.152330 1.088330 2.512555 4.285208 18 C 2.531619 1.515650 2.559017 4.040283 3.495532 19 H 3.313658 2.146670 3.149233 4.684949 4.213225 20 H 3.288651 2.164509 3.383006 4.916759 4.169888 21 C 1.514288 2.541738 2.965332 3.537139 2.179722 22 H 2.147486 3.320097 3.655768 4.004917 2.491569 23 H 2.178500 3.306198 3.854920 4.313053 2.516751 16 17 18 19 20 16 H 0.000000 17 H 2.475412 0.000000 18 C 2.182135 3.540417 0.000000 19 H 2.493976 4.013342 1.110376 0.000000 20 H 2.500380 4.299114 1.109225 1.735029 0.000000 21 C 3.503380 4.052062 1.531847 2.205535 2.170430 22 H 4.219665 4.699189 2.201493 2.365220 2.895013 23 H 4.180891 4.935652 2.174595 2.894198 2.278684 21 22 23 21 C 0.000000 22 H 1.109827 0.000000 23 H 1.108324 1.722919 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 -0.648932 0.625343 -0.752338 2 1 0 -0.170510 1.290131 -1.447597 3 6 0 -0.689024 -0.750213 -0.662354 4 1 0 -0.219363 -1.502367 -1.257789 5 8 0 -1.881279 -1.145634 -0.016552 6 8 0 -1.801399 1.165297 -0.141557 7 6 0 -2.682843 0.049598 0.120071 8 1 0 -3.463850 0.034977 -0.658702 9 1 0 -3.084472 0.116712 1.136063 10 6 0 0.921104 -0.578386 1.558865 11 6 0 1.117726 -1.321535 0.438860 12 6 0 1.217496 1.367673 0.191615 13 6 0 0.966344 0.858056 1.427002 14 1 0 0.624884 -1.018918 2.508905 15 1 0 1.054343 -2.410849 0.521239 16 1 0 1.227233 2.454006 0.062972 17 1 0 0.693825 1.481882 2.276141 18 6 0 1.928973 0.644449 -0.934414 19 1 0 2.971987 1.020374 -0.995540 20 1 0 1.500870 0.945665 -1.912359 21 6 0 1.870509 -0.880258 -0.798744 22 1 0 2.883385 -1.333650 -0.783431 23 1 0 1.434976 -1.323622 -1.716415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9307969 0.9993428 0.9311640 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5274046441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997427 0.009046 -0.070783 0.006853 Ang= 8.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.112572578669E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006796050 0.011712716 -0.030374830 2 1 0.005124114 -0.004110536 -0.006521610 3 6 0.007290564 -0.017762842 -0.026481865 4 1 0.003983882 0.008420236 -0.008422485 5 8 -0.004869128 0.007089781 0.004137989 6 8 -0.003015128 -0.006854447 0.002483118 7 6 0.007019495 -0.000408725 -0.003956082 8 1 -0.000274380 0.000141211 -0.000197253 9 1 -0.001474808 -0.000098329 0.004724567 10 6 -0.000068084 -0.009386216 0.001852804 11 6 -0.008257494 0.019152622 0.024810509 12 6 -0.007214383 -0.014542829 0.026310404 13 6 -0.002144960 0.008460910 0.000740402 14 1 -0.001027565 -0.000989388 -0.002025549 15 1 0.001562543 0.000915459 -0.004683608 16 1 0.001722471 -0.000373715 -0.004880410 17 1 -0.001254988 0.000922607 -0.001935809 18 6 -0.002213631 -0.002180139 0.008154792 19 1 0.002159335 0.003228053 0.002876972 20 1 -0.001841415 -0.001588591 -0.000828088 21 6 -0.003399601 -0.000518026 0.011879315 22 1 0.002086923 -0.002772428 0.003861645 23 1 -0.000689814 0.001542615 -0.001524927 ------------------------------------------------------------------- Cartesian Forces: Max 0.030374830 RMS 0.008675047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024335759 RMS 0.004364119 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 2 3 DE= -7.67D-03 DEPred=-4.22D-02 R= 1.82D-01 Trust test= 1.82D-01 RLast= 1.03D+00 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00945 0.01387 0.01408 0.01504 Eigenvalues --- 0.01723 0.02018 0.02026 0.02116 0.02177 Eigenvalues --- 0.02387 0.02858 0.03041 0.03731 0.03931 Eigenvalues --- 0.04748 0.04910 0.05773 0.06739 0.07457 Eigenvalues --- 0.07495 0.07783 0.08249 0.09061 0.10166 Eigenvalues --- 0.11512 0.11825 0.14534 0.14760 0.14801 Eigenvalues --- 0.15194 0.15860 0.15910 0.16514 0.17245 Eigenvalues --- 0.20691 0.21435 0.22994 0.24896 0.29591 Eigenvalues --- 0.30892 0.31582 0.32945 0.33243 0.33373 Eigenvalues --- 0.33750 0.33863 0.34241 0.34448 0.34781 Eigenvalues --- 0.34965 0.35086 0.35108 0.35207 0.38084 Eigenvalues --- 0.39759 0.41065 0.44859 0.50954 0.52737 Eigenvalues --- 0.584571000.000001000.000001000.000001000.00000 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=-1.16902999D-02 EMin= 4.55607628D-03 Quartic linear search produced a step of -0.32202. Iteration 1 RMS(Cart)= 0.14273616 RMS(Int)= 0.00824205 Iteration 2 RMS(Cart)= 0.01727688 RMS(Int)= 0.00124688 Iteration 3 RMS(Cart)= 0.00015093 RMS(Int)= 0.00124469 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00124469 Iteration 1 RMS(Cart)= 0.00033732 RMS(Int)= 0.00012840 Iteration 2 RMS(Cart)= 0.00010567 RMS(Int)= 0.00014154 Iteration 3 RMS(Cart)= 0.00003316 RMS(Int)= 0.00015037 Iteration 4 RMS(Cart)= 0.00001040 RMS(Int)= 0.00015350 Iteration 5 RMS(Cart)= 0.00000326 RMS(Int)= 0.00015452 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00015484 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03022 0.00218 0.00102 -0.00301 -0.00122 2.02900 R2 2.60608 0.00082 0.00174 -0.00887 -0.00804 2.59804 R3 2.66765 -0.00066 0.00239 -0.00473 -0.00251 2.66514 R4 4.19402 0.02253 0.00000 0.00000 0.00000 4.19402 R5 3.34229 0.01107 0.02007 0.16291 0.18382 3.52611 R6 2.01844 0.00749 -0.00212 0.01522 0.01188 2.03032 R7 2.66906 -0.00234 0.00349 -0.00714 -0.00401 2.66505 R8 4.14166 0.02434 0.00000 0.00000 0.00000 4.14166 R9 3.26169 0.01048 0.01488 0.16124 0.17519 3.43688 R10 2.73178 0.00498 0.00474 0.00807 0.01345 2.74523 R11 2.73206 0.00417 0.00373 0.00722 0.01159 2.74365 R12 2.08442 0.00021 0.00126 -0.00020 0.00106 2.08548 R13 2.06841 0.00011 0.00140 -0.00063 0.00077 2.06918 R14 2.56707 0.00191 -0.00816 0.00389 -0.00393 2.56314 R15 2.72724 -0.00351 0.00034 -0.00503 -0.00498 2.72226 R16 2.05658 -0.00199 0.00237 -0.00488 -0.00251 2.05407 R17 2.06785 0.00111 -0.00352 0.00345 -0.00007 2.06778 R18 2.86159 -0.00218 -0.00148 -0.00421 -0.00541 2.85618 R19 2.56959 -0.00007 -0.01207 0.00463 -0.00804 2.56155 R20 2.06730 0.00048 -0.00312 0.00213 -0.00099 2.06631 R21 2.86416 -0.00275 -0.00265 -0.00413 -0.00684 2.85732 R22 2.05665 -0.00211 0.00129 -0.00453 -0.00324 2.05341 R23 2.09831 -0.00050 -0.00401 0.00038 -0.00363 2.09468 R24 2.09613 0.00943 -0.01831 0.02967 0.01148 2.10761 R25 2.89477 0.00389 0.00406 0.01579 0.02032 2.91509 R26 2.09727 0.00031 -0.00367 0.00176 -0.00191 2.09536 R27 2.09443 0.00761 -0.00861 0.01725 0.00859 2.10302 A1 2.30821 0.00130 -0.00246 0.00119 -0.00217 2.30604 A2 1.98982 -0.00060 0.01973 0.01017 0.03266 2.02248 A3 1.90663 0.00138 0.00439 0.00758 0.01196 1.91859 A4 2.06050 -0.00410 -0.00151 -0.04593 -0.05141 2.00908 A5 2.28265 0.00278 0.00096 0.01287 0.01386 2.29650 A6 1.91094 0.00151 -0.00100 0.00547 0.00562 1.91656 A7 2.01409 -0.00270 0.02142 -0.01063 0.01456 2.02865 A8 2.09053 -0.00319 0.00217 -0.02566 -0.02647 2.06406 A9 1.85438 -0.00109 -0.00441 -0.00031 -0.00592 1.84846 A10 1.85549 -0.00148 -0.00661 -0.00138 -0.00878 1.84670 A11 1.85761 -0.00015 0.00329 0.00464 0.00832 1.86593 A12 1.89117 0.00006 0.00366 -0.00020 0.00324 1.89441 A13 1.91972 -0.00125 0.00142 -0.01343 -0.01197 1.90775 A14 1.89036 0.00045 0.00310 0.00251 0.00520 1.89556 A15 1.92236 -0.00178 0.00098 -0.01588 -0.01466 1.90770 A16 1.97834 0.00255 -0.01164 0.02182 0.01020 1.98855 A17 2.05402 0.00335 0.00799 -0.00237 0.00848 2.06250 A18 2.13849 -0.00181 -0.00468 -0.00289 -0.00896 2.12953 A19 2.08425 -0.00169 -0.00139 -0.00357 -0.00655 2.07770 A20 2.06478 0.00387 0.00138 0.01560 0.01778 2.08256 A21 2.19737 -0.00770 0.00723 -0.03416 -0.02186 2.17551 A22 1.96104 0.00421 0.00788 0.01195 0.02040 1.98144 A23 2.07219 0.00300 0.00024 0.01230 0.01329 2.08548 A24 2.19302 -0.00571 0.00619 -0.02561 -0.01469 2.17833 A25 1.96308 0.00324 0.00847 0.00882 0.01740 1.98048 A26 2.05085 0.00448 0.00764 0.00379 0.01328 2.06414 A27 2.08447 -0.00215 -0.00055 -0.00667 -0.00835 2.07612 A28 2.14157 -0.00250 -0.00516 -0.00631 -0.01248 2.12909 A29 1.89683 0.00021 -0.00229 0.00330 -0.00077 1.89606 A30 1.92224 -0.00191 -0.00594 -0.00612 -0.01283 1.90941 A31 1.97277 0.00102 0.00663 -0.01122 -0.00174 1.97103 A32 1.79473 0.00324 -0.00002 0.02705 0.02825 1.82298 A33 1.95811 -0.00172 -0.00488 -0.01258 -0.01778 1.94033 A34 1.91096 -0.00071 0.00561 0.00292 0.00704 1.91801 A35 1.75782 0.00714 0.00166 0.04159 0.04116 1.79897 A36 1.96211 0.00397 0.00230 0.00727 0.01052 1.97263 A37 1.90008 -0.00104 -0.00047 0.00357 0.00364 1.90373 A38 1.94418 -0.00498 -0.00225 -0.05227 -0.05622 1.88797 A39 1.95305 -0.00142 -0.00472 -0.00087 -0.00650 1.94655 A40 1.91754 -0.00087 0.00215 -0.00172 0.00121 1.91875 A41 1.77893 0.00415 0.00287 0.04624 0.04884 1.82777 A42 1.77018 0.00382 -0.00305 -0.00535 -0.00924 1.76094 D1 -0.77668 -0.00186 -0.00658 -0.07423 -0.07956 -0.85624 D2 2.83403 -0.00801 -0.10004 -0.13033 -0.22955 2.60449 D3 0.03798 -0.00222 -0.00202 -0.04307 -0.04534 -0.00736 D4 -2.66713 -0.00584 -0.09449 -0.06112 -0.15696 -2.82408 D5 2.72684 0.00332 0.08942 0.01169 0.10243 2.82927 D6 0.02173 -0.00030 -0.00304 -0.00637 -0.00919 0.01254 D7 2.60136 0.00543 0.06565 0.07846 0.14395 2.74530 D8 -0.17791 0.00056 -0.00541 0.03709 0.03174 -0.14617 D9 -0.71598 0.00217 0.01233 0.10066 0.11249 -0.60349 D10 0.76751 0.00235 0.00547 0.07739 0.08361 0.85112 D11 -2.83099 0.00706 0.10057 0.09985 0.19915 -2.63184 D12 0.14347 -0.00004 0.01034 -0.02680 -0.01697 0.12650 D13 -2.63591 -0.00438 -0.06473 -0.04759 -0.10976 -2.74568 D14 0.66619 0.00446 -0.00452 0.01339 0.01085 0.67704 D15 -0.24831 0.00049 -0.01430 0.04904 0.03548 -0.21283 D16 1.78138 0.00097 -0.00706 0.05425 0.04754 1.82891 D17 -2.33046 0.00338 -0.01821 0.07260 0.05460 -2.27586 D18 0.26139 -0.00079 0.01203 -0.05326 -0.04155 0.21984 D19 -1.76884 -0.00100 0.00442 -0.05665 -0.05230 -1.82114 D20 2.34182 -0.00333 0.01623 -0.07523 -0.05892 2.28290 D21 -3.10859 0.00212 -0.00804 0.07270 0.06495 -3.04363 D22 0.42746 -0.00019 -0.08623 0.09010 0.00459 0.43205 D23 -0.08936 0.00062 0.02108 -0.01134 0.01004 -0.07931 D24 -2.83649 -0.00169 -0.05711 0.00607 -0.05032 -2.88681 D25 -0.01223 0.00006 0.00112 0.00367 0.00542 -0.00681 D26 3.01228 -0.00166 0.03032 -0.08179 -0.05187 2.96040 D27 -3.03540 0.00154 -0.02700 0.08495 0.05888 -2.97653 D28 -0.01089 -0.00018 0.00220 -0.00051 0.00159 -0.00931 D29 -0.40029 -0.00016 0.08291 -0.09500 -0.01256 -0.41285 D30 1.77387 0.00002 0.07808 -0.08840 -0.01081 1.76306 D31 -2.56122 0.00179 0.08007 -0.05850 0.01965 -2.54157 D32 3.11587 -0.00249 0.00915 -0.07993 -0.07001 3.04586 D33 -0.99315 -0.00230 0.00432 -0.07333 -0.06827 -1.06142 D34 0.95494 -0.00053 0.00631 -0.04343 -0.03781 0.91713 D35 3.11071 -0.00291 0.01007 -0.07992 -0.07110 3.03961 D36 0.09032 -0.00118 -0.02024 0.00855 -0.01234 0.07798 D37 -0.40819 -0.00033 0.08327 -0.09236 -0.00969 -0.41789 D38 2.85460 0.00140 0.05297 -0.00390 0.04906 2.90366 D39 -1.78511 0.00047 -0.07663 0.09980 0.02251 -1.76261 D40 2.54434 -0.00249 -0.07246 0.06922 -0.00384 2.54050 D41 0.40070 -0.00087 -0.08003 0.07795 -0.00229 0.39842 D42 0.99930 0.00301 -0.00794 0.08924 0.08041 1.07971 D43 -0.95443 0.00005 -0.00377 0.05865 0.05407 -0.90037 D44 -3.09807 0.00167 -0.01133 0.06738 0.05562 -3.04245 D45 -0.53038 0.00046 -0.01047 0.01870 0.00465 -0.52573 D46 -2.54942 -0.00064 -0.00535 0.00357 -0.00338 -2.55280 D47 1.64912 -0.00006 -0.00228 0.00230 -0.00150 1.64762 D48 -0.00503 0.00100 -0.00116 0.01198 0.01157 0.00654 D49 -2.14971 0.00048 0.00129 0.00251 0.00383 -2.14588 D50 2.17064 -0.00326 -0.00078 -0.05210 -0.05275 2.11789 D51 2.14728 0.00073 -0.00298 -0.00201 -0.00429 2.14299 D52 0.00260 0.00020 -0.00053 -0.01147 -0.01203 -0.00943 D53 -1.96023 -0.00353 -0.00260 -0.06609 -0.06861 -2.02884 D54 -2.15492 0.00329 -0.00245 0.02560 0.02418 -2.13074 D55 1.98358 0.00276 0.00000 0.01614 0.01644 2.00003 D56 0.02075 -0.00097 -0.00208 -0.03848 -0.04014 -0.01939 D57 0.51099 0.00310 0.00675 0.00471 0.01262 0.52361 D58 -1.67499 0.00219 0.00382 0.03417 0.03711 -1.63789 D59 2.53483 0.00201 0.00679 0.01149 0.01730 2.55213 Item Value Threshold Converged? Maximum Force 0.010221 0.000450 NO RMS Force 0.003167 0.000300 NO Maximum Displacement 0.779061 0.001800 NO RMS Displacement 0.152298 0.001200 NO Predicted change in Energy=-9.034517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157534 -1.344997 -4.683965 2 1 0 -0.651928 -2.045386 -4.767954 3 6 0 0.186567 0.028342 -4.627133 4 1 0 -0.599534 0.760059 -4.658270 5 8 0 1.482455 0.492145 -4.934472 6 8 0 1.436271 -1.839539 -5.014573 7 6 0 2.232670 -0.676236 -5.361601 8 1 0 2.343684 -0.640109 -6.458998 9 1 0 3.183511 -0.713837 -4.819911 10 6 0 0.932841 0.085003 -2.081435 11 6 0 -0.152478 0.729078 -2.578368 12 6 0 -0.156760 -1.993789 -2.584930 13 6 0 0.931503 -1.355534 -2.089218 14 1 0 1.851691 0.610518 -1.834357 15 1 0 -0.134310 1.819528 -2.667308 16 1 0 -0.141214 -3.082092 -2.689675 17 1 0 1.852119 -1.883672 -1.856261 18 6 0 -1.546057 -1.401513 -2.657727 19 1 0 -2.147758 -1.805546 -1.819045 20 1 0 -2.060350 -1.774731 -3.574298 21 6 0 -1.543046 0.141060 -2.648814 22 1 0 -2.149794 0.544329 -1.812927 23 1 0 -2.036820 0.526805 -3.568525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073699 0.000000 3 C 1.374821 2.241262 0.000000 4 H 2.237202 2.808077 1.074399 0.000000 5 O 2.278873 3.319998 1.410283 2.117249 0.000000 6 O 1.410334 2.112763 2.280537 3.321048 2.333516 7 C 2.283117 3.247752 2.285260 3.252537 1.452713 8 H 2.902906 3.715929 2.907871 3.723657 2.085160 9 H 3.094088 4.060334 3.093488 4.063241 2.088327 10 C 3.069065 3.777226 2.653435 3.073102 2.933881 11 C 2.971773 3.569508 2.191671 2.127631 2.877563 12 C 2.219382 2.239072 2.894387 3.475408 3.793052 13 C 2.707739 3.187284 2.985139 3.663309 3.436995 14 H 3.848957 4.682726 3.303205 3.742372 3.124269 15 H 3.763814 4.429244 2.674364 2.302789 3.084786 16 H 2.661568 2.377989 3.679128 4.341376 4.522232 17 H 3.340314 3.843743 3.756008 4.566308 3.905962 18 C 2.647840 2.380567 2.987479 3.093618 4.235728 19 H 3.705974 3.315282 4.086267 4.128017 5.306950 20 H 2.516951 1.865937 3.067274 3.119957 4.420437 21 C 3.040095 3.172600 2.630212 2.304624 3.808038 22 H 4.139586 4.205046 3.693857 3.247433 4.789572 23 H 3.092416 3.157962 2.512482 1.818720 3.775223 6 7 8 9 10 6 O 0.000000 7 C 1.451879 0.000000 8 H 2.085280 1.103589 0.000000 9 H 2.087569 1.094962 1.843190 0.000000 10 C 3.544094 3.609506 4.656106 3.633581 0.000000 11 C 3.880337 3.925586 4.812981 4.270286 1.356353 12 C 2.909417 3.892971 4.805525 4.217917 2.400440 13 C 3.007782 3.586499 4.647694 3.597221 1.440558 14 H 4.035979 3.773902 4.815956 3.527208 1.086967 15 H 4.622245 4.369285 5.154336 4.696762 2.119113 16 H 3.072060 4.308440 5.132815 4.604382 3.399123 17 H 3.185877 3.726947 4.793044 3.453163 2.184366 18 C 3.826339 4.702738 5.491765 5.245641 2.947334 19 H 4.801856 5.745711 6.562047 6.214455 3.623964 20 H 3.782188 4.778197 5.385571 5.493189 3.827067 21 C 4.289047 4.720511 5.498582 5.271134 2.540685 22 H 5.365932 5.769650 6.571165 6.250526 3.128213 23 H 4.444434 4.784452 5.376369 5.509720 3.350450 11 12 13 14 15 11 C 0.000000 12 C 2.722878 0.000000 13 C 2.399977 1.355514 0.000000 14 H 2.141098 3.373374 2.185648 0.000000 15 H 1.094222 3.814273 3.398701 2.469760 0.000000 16 H 3.812812 1.093443 2.119498 4.282360 4.901676 17 H 3.371396 2.139785 1.086615 2.494286 4.279882 18 C 2.547112 1.512030 2.542365 4.033720 3.516849 19 H 3.313915 2.141515 3.123676 4.672599 4.232575 20 H 3.301652 2.156499 3.366359 4.901109 4.177434 21 C 1.511426 2.546261 2.945562 3.522495 2.191378 22 H 2.146928 3.318164 3.630455 4.002089 2.533432 23 H 2.138240 3.294765 3.813462 4.258505 2.470399 16 17 18 19 20 16 H 0.000000 17 H 2.470660 0.000000 18 C 2.190651 3.524546 0.000000 19 H 2.532545 4.000813 1.108456 0.000000 20 H 2.484922 4.274451 1.115299 1.757698 0.000000 21 C 3.515041 4.031728 1.542601 2.200787 2.189606 22 H 4.237217 4.681065 2.205557 2.349884 2.913497 23 H 4.170113 4.885294 2.188335 2.917679 2.301663 21 22 23 21 C 0.000000 22 H 1.108817 0.000000 23 H 1.112871 1.759317 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 -0.653569 0.745428 -0.833068 2 1 0 -0.168424 1.503338 -1.418760 3 6 0 -0.600506 -0.627715 -0.875462 4 1 0 -0.059838 -1.300996 -1.514762 5 8 0 -1.710436 -1.170155 -0.195234 6 8 0 -1.790898 1.160403 -0.109661 7 6 0 -2.566080 -0.042990 0.133016 8 1 0 -3.431616 -0.048361 -0.551619 9 1 0 -2.837570 -0.091114 1.192695 10 6 0 0.713652 -0.825644 1.421172 11 6 0 1.124993 -1.374272 0.250916 12 6 0 1.059116 1.340755 0.446758 13 6 0 0.675054 0.610830 1.522456 14 1 0 0.265737 -1.422596 2.211438 15 1 0 1.074090 -2.459530 0.120733 16 1 0 0.947351 2.428291 0.466536 17 1 0 0.190941 1.064665 2.382921 18 6 0 1.985364 0.850220 -0.643047 19 1 0 2.996863 1.265816 -0.461871 20 1 0 1.674428 1.290430 -1.619482 21 6 0 2.026016 -0.688133 -0.749973 22 1 0 3.058022 -1.076907 -0.634675 23 1 0 1.716449 -1.005881 -1.770603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9486731 1.0562834 0.9705543 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.2509916489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996306 -0.077171 0.032761 -0.018578 Ang= -9.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.129286796420E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003447251 0.011625596 -0.019602889 2 1 0.005299029 -0.003228928 -0.005894586 3 6 0.003126681 -0.010694211 -0.027959304 4 1 0.005185087 0.003964046 -0.010371461 5 8 -0.003255626 0.001634244 -0.001970801 6 8 -0.003540588 -0.001310570 -0.002036598 7 6 0.006119042 0.000016453 -0.001687611 8 1 -0.001130430 0.000056218 0.001161814 9 1 -0.001656013 -0.000096510 0.003213900 10 6 0.002753694 -0.005791451 0.003326423 11 6 -0.006548632 0.014712157 0.028034253 12 6 -0.008410879 -0.015573154 0.021664022 13 6 0.002725895 0.005249010 0.003316763 14 1 -0.000278957 -0.000420067 0.000003793 15 1 0.000387996 -0.000154996 -0.002544011 16 1 0.000400480 -0.000085253 -0.002158080 17 1 -0.000306253 0.000248148 0.000460740 18 6 -0.001060267 0.002399237 0.002713978 19 1 0.001154220 0.002052125 0.001648629 20 1 -0.001099375 0.000948695 0.003047027 21 6 -0.001339250 -0.002198394 0.002390181 22 1 0.001705094 -0.002524164 0.001381845 23 1 -0.003678200 -0.000828230 0.001861974 ------------------------------------------------------------------- Cartesian Forces: Max 0.028034253 RMS 0.007387195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028496374 RMS 0.004112130 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 3 4 DE= -9.96D-03 DEPred=-9.03D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-01 DXNew= 5.0454D-01 1.7612D+00 Trust test= 1.10D+00 RLast= 5.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00910 0.01377 0.01399 0.01438 Eigenvalues --- 0.01709 0.01904 0.02031 0.02075 0.02143 Eigenvalues --- 0.02421 0.02647 0.02922 0.03569 0.03918 Eigenvalues --- 0.04701 0.04950 0.05838 0.07070 0.07377 Eigenvalues --- 0.07411 0.07794 0.08564 0.10080 0.11503 Eigenvalues --- 0.11572 0.11860 0.13754 0.14874 0.15256 Eigenvalues --- 0.15332 0.15733 0.15839 0.16688 0.17184 Eigenvalues --- 0.20699 0.21880 0.23124 0.25086 0.29531 Eigenvalues --- 0.30933 0.31812 0.32842 0.33260 0.33354 Eigenvalues --- 0.33753 0.33996 0.34392 0.34494 0.34952 Eigenvalues --- 0.35026 0.35078 0.35128 0.35284 0.38019 Eigenvalues --- 0.39840 0.41082 0.44962 0.50956 0.52844 Eigenvalues --- 0.587621000.000001000.000001000.000001000.00000 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=-1.01715572D-02 EMin= 4.30361878D-03 Quartic linear search produced a step of 0.35563. Iteration 1 RMS(Cart)= 0.14679681 RMS(Int)= 0.01230481 Iteration 2 RMS(Cart)= 0.03138206 RMS(Int)= 0.00190753 Iteration 3 RMS(Cart)= 0.00056264 RMS(Int)= 0.00188398 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.00188398 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00188398 Iteration 1 RMS(Cart)= 0.00048507 RMS(Int)= 0.00018268 Iteration 2 RMS(Cart)= 0.00014975 RMS(Int)= 0.00020124 Iteration 3 RMS(Cart)= 0.00004629 RMS(Int)= 0.00021351 Iteration 4 RMS(Cart)= 0.00001431 RMS(Int)= 0.00021779 Iteration 5 RMS(Cart)= 0.00000442 RMS(Int)= 0.00021916 Iteration 6 RMS(Cart)= 0.00000137 RMS(Int)= 0.00021959 Iteration 7 RMS(Cart)= 0.00000042 RMS(Int)= 0.00021972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02900 0.00076 -0.00043 0.00454 0.00361 2.03261 R2 2.59804 0.00034 -0.00286 -0.00042 -0.00220 2.59583 R3 2.66514 -0.00132 -0.00089 -0.00245 -0.00351 2.66164 R4 4.19402 0.02633 0.00000 0.00000 0.00000 4.19403 R5 3.52611 0.00491 0.06537 0.14780 0.21275 3.73886 R6 2.03032 -0.00100 0.00423 -0.00760 -0.00201 2.02831 R7 2.66505 -0.00107 -0.00143 -0.00339 -0.00475 2.66030 R8 4.14166 0.02850 0.00000 0.00000 0.00000 4.14166 R9 3.43688 0.00790 0.06230 0.17224 0.23467 3.67155 R10 2.74523 0.00104 0.00478 0.00786 0.01284 2.75807 R11 2.74365 0.00126 0.00412 0.00881 0.01295 2.75661 R12 2.08548 -0.00127 0.00038 -0.00417 -0.00380 2.08168 R13 2.06918 0.00016 0.00027 0.00084 0.00111 2.07029 R14 2.56314 0.00550 -0.00140 0.01236 0.01001 2.57315 R15 2.72226 -0.00166 -0.00177 -0.00741 -0.00987 2.71239 R16 2.05407 -0.00044 -0.00089 -0.00188 -0.00277 2.05130 R17 2.06778 0.00006 -0.00003 0.00029 0.00027 2.06805 R18 2.85618 0.00149 -0.00192 0.00494 0.00312 2.85930 R19 2.56155 0.00499 -0.00286 0.00773 0.00517 2.56672 R20 2.06631 0.00030 -0.00035 0.00088 0.00053 2.06684 R21 2.85732 -0.00055 -0.00243 -0.00484 -0.00683 2.85049 R22 2.05341 -0.00028 -0.00115 -0.00158 -0.00273 2.05067 R23 2.09468 -0.00013 -0.00129 -0.00091 -0.00220 2.09248 R24 2.10761 -0.00014 0.00408 -0.00576 -0.00154 2.10607 R25 2.91509 -0.00192 0.00723 -0.00409 0.00275 2.91784 R26 2.09536 -0.00081 -0.00068 -0.00287 -0.00355 2.09181 R27 2.10302 0.00713 0.00306 0.02806 0.03060 2.13362 A1 2.30604 0.00122 -0.00077 0.00730 0.00188 2.30791 A2 2.02248 -0.00184 0.01161 -0.01286 0.00051 2.02299 A3 1.91859 0.00037 0.00425 0.00024 0.00416 1.92275 A4 2.00908 -0.00115 -0.01828 -0.02732 -0.05194 1.95715 A5 2.29650 0.00215 0.00493 0.00506 0.00480 2.30130 A6 1.91656 0.00004 0.00200 0.00682 0.00815 1.92471 A7 2.02865 -0.00170 0.00518 0.00346 0.00883 2.03748 A8 2.06406 -0.00748 -0.00941 -0.09228 -0.11011 1.95395 A9 1.84846 0.00045 -0.00211 0.00332 0.00000 1.84846 A10 1.84670 0.00033 -0.00312 0.00748 0.00273 1.84943 A11 1.86593 -0.00080 0.00296 0.00106 0.00301 1.86893 A12 1.89441 -0.00055 0.00115 -0.00636 -0.00501 1.88939 A13 1.90775 -0.00034 -0.00426 -0.00852 -0.01257 1.89518 A14 1.89556 -0.00032 0.00185 -0.00447 -0.00223 1.89333 A15 1.90770 -0.00046 -0.00521 -0.00968 -0.01488 1.89282 A16 1.98855 0.00228 0.00363 0.02661 0.03026 2.01881 A17 2.06250 0.00131 0.00302 0.00709 0.00844 2.07094 A18 2.12953 -0.00036 -0.00319 -0.00320 -0.00621 2.12332 A19 2.07770 -0.00102 -0.00233 -0.00780 -0.01013 2.06757 A20 2.08256 0.00176 0.00632 0.01171 0.01783 2.10039 A21 2.17551 -0.00312 -0.00777 -0.02131 -0.02832 2.14718 A22 1.98144 0.00139 0.00725 0.00975 0.01611 1.99754 A23 2.08548 0.00183 0.00473 0.01390 0.01803 2.10352 A24 2.17833 -0.00412 -0.00523 -0.02672 -0.03150 2.14683 A25 1.98048 0.00205 0.00619 0.01198 0.01768 1.99816 A26 2.06414 0.00109 0.00472 0.00039 0.00471 2.06885 A27 2.07612 -0.00077 -0.00297 -0.00398 -0.00755 2.06857 A28 2.12909 -0.00032 -0.00444 -0.00072 -0.00570 2.12339 A29 1.89606 -0.00180 -0.00027 0.00194 0.00270 1.89876 A30 1.90941 -0.00163 -0.00456 -0.04886 -0.05411 1.85530 A31 1.97103 0.00362 -0.00062 0.01558 0.01298 1.98401 A32 1.82298 0.00141 0.01005 0.04067 0.05050 1.87348 A33 1.94033 -0.00076 -0.00632 -0.00721 -0.01263 1.92770 A34 1.91801 -0.00105 0.00251 -0.00129 0.00214 1.92015 A35 1.79897 0.00262 0.01464 -0.04412 -0.03274 1.76623 A36 1.97263 0.00029 0.00374 -0.00684 -0.00316 1.96947 A37 1.90373 -0.00064 0.00130 -0.01053 -0.01170 1.89203 A38 1.88797 0.00267 -0.01999 0.03945 0.02059 1.90856 A39 1.94655 -0.00106 -0.00231 -0.02716 -0.02733 1.91922 A40 1.91875 -0.00219 0.00043 0.00057 -0.00205 1.91670 A41 1.82777 0.00110 0.01737 0.00763 0.02638 1.85415 A42 1.76094 0.00974 -0.00329 0.06861 0.06030 1.82124 D1 -0.85624 -0.00242 -0.02830 -0.07744 -0.10529 -0.96153 D2 2.60449 -0.00129 -0.08163 -0.05384 -0.13567 2.46881 D3 -0.00736 0.00250 -0.01612 0.07489 0.05927 0.05191 D4 -2.82408 0.00105 -0.05582 0.01575 -0.04129 -2.86537 D5 2.82927 0.00111 0.03643 0.05041 0.08787 2.91714 D6 0.01254 -0.00034 -0.00327 -0.00873 -0.01269 -0.00015 D7 2.74530 0.00052 0.05119 0.03476 0.08680 2.83210 D8 -0.14617 0.00114 0.01129 0.05135 0.06322 -0.08296 D9 -0.60349 -0.00765 0.04000 -0.10265 -0.06545 -0.66894 D10 0.85112 0.00165 0.02973 0.12860 0.15298 1.00410 D11 -2.63184 0.00348 0.07082 0.19125 0.25853 -2.37331 D12 0.12650 -0.00058 -0.00604 -0.03774 -0.04338 0.08312 D13 -2.74568 -0.00253 -0.03903 -0.08700 -0.12620 -2.87188 D14 0.67704 -0.00354 0.00386 -0.21577 -0.21047 0.46657 D15 -0.21283 0.00141 0.01262 0.06923 0.08148 -0.13136 D16 1.82891 0.00033 0.01691 0.06130 0.07789 1.90680 D17 -2.27586 0.00259 0.01942 0.08466 0.10398 -2.17188 D18 0.21984 -0.00162 -0.01478 -0.07367 -0.08850 0.13134 D19 -1.82114 -0.00039 -0.01860 -0.06449 -0.08308 -1.90422 D20 2.28290 -0.00271 -0.02095 -0.08834 -0.10949 2.17341 D21 -3.04363 0.00126 0.02310 0.04225 0.06689 -2.97674 D22 0.43205 0.00085 0.00163 0.03954 0.04215 0.47420 D23 -0.07931 0.00063 0.00357 0.01594 0.02012 -0.05919 D24 -2.88681 0.00022 -0.01790 0.01323 -0.00462 -2.89144 D25 -0.00681 -0.00021 0.00193 0.00622 0.00769 0.00088 D26 2.96040 -0.00022 -0.01845 -0.02078 -0.03975 2.92066 D27 -2.97653 0.00033 0.02094 0.03131 0.05262 -2.92390 D28 -0.00931 0.00033 0.00056 0.00430 0.00518 -0.00412 D29 -0.41285 -0.00001 -0.00447 -0.03711 -0.04178 -0.45463 D30 1.76306 -0.00166 -0.00385 -0.08528 -0.08758 1.67548 D31 -2.54157 0.00069 0.00699 -0.06121 -0.05177 -2.59334 D32 3.04586 -0.00052 -0.02490 -0.04045 -0.06611 2.97974 D33 -1.06142 -0.00217 -0.02428 -0.08862 -0.11191 -1.17333 D34 0.91713 0.00018 -0.01345 -0.06455 -0.07610 0.84104 D35 3.03961 -0.00019 -0.02528 -0.04758 -0.07275 2.96687 D36 0.07798 -0.00015 -0.00439 -0.01937 -0.02360 0.05438 D37 -0.41789 -0.00075 -0.00345 -0.04838 -0.05233 -0.47022 D38 2.90366 -0.00071 0.01745 -0.02017 -0.00318 2.90048 D39 -1.76261 0.00147 0.00800 0.04318 0.05160 -1.71101 D40 2.54050 0.00161 -0.00137 0.01954 0.01909 2.55959 D41 0.39842 0.00165 -0.00081 0.04608 0.04630 0.44472 D42 1.07971 0.00099 0.02860 0.04324 0.07161 1.15132 D43 -0.90037 0.00113 0.01923 0.01961 0.03910 -0.86126 D44 -3.04245 0.00117 0.01978 0.04614 0.06632 -2.97613 D45 -0.52573 -0.00431 0.00165 -0.01230 -0.01206 -0.53778 D46 -2.55280 -0.00221 -0.00120 -0.01316 -0.01463 -2.56743 D47 1.64762 -0.00158 -0.00053 -0.02683 -0.03009 1.61754 D48 0.00654 -0.00113 0.00411 -0.00322 0.00001 0.00656 D49 -2.14588 0.00031 0.00136 0.03670 0.03769 -2.10818 D50 2.11789 0.00093 -0.01876 0.04308 0.02281 2.14070 D51 2.14299 -0.00143 -0.00153 0.00527 0.00345 2.14644 D52 -0.00943 0.00001 -0.00428 0.04518 0.04113 0.03170 D53 -2.02884 0.00063 -0.02440 0.05156 0.02625 -2.00260 D54 -2.13074 -0.00078 0.00860 0.04992 0.05910 -2.07164 D55 2.00003 0.00066 0.00585 0.08983 0.09678 2.09680 D56 -0.01939 0.00128 -0.01427 0.09621 0.08189 0.06250 D57 0.52361 -0.00051 0.00449 0.00057 0.01197 0.53558 D58 -1.63789 -0.00123 0.01320 -0.01722 0.00354 -1.63435 D59 2.55213 0.00052 0.00615 0.01021 0.02192 2.57405 Item Value Threshold Converged? Maximum Force 0.008174 0.000450 NO RMS Force 0.002104 0.000300 NO Maximum Displacement 0.789075 0.001800 NO RMS Displacement 0.170258 0.001200 NO Predicted change in Energy=-7.500031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117464 -1.313270 -4.692403 2 1 0 -0.637194 -2.077123 -4.755316 3 6 0 0.056399 0.055412 -4.791965 4 1 0 -0.770352 0.728096 -4.918540 5 8 0 1.343252 0.587445 -4.998752 6 8 0 1.449171 -1.751103 -4.829038 7 6 0 2.232871 -0.560870 -5.140583 8 1 0 2.554723 -0.620174 -6.192425 9 1 0 3.037502 -0.472491 -4.402350 10 6 0 0.995918 -0.010091 -2.227146 11 6 0 -0.080678 0.679585 -2.695531 12 6 0 -0.200739 -2.054038 -2.624634 13 6 0 0.931961 -1.443516 -2.189784 14 1 0 1.958642 0.468856 -2.078546 15 1 0 -0.009596 1.755660 -2.881655 16 1 0 -0.228496 -3.138363 -2.764987 17 1 0 1.848405 -1.998758 -2.018243 18 6 0 -1.556356 -1.393576 -2.587150 19 1 0 -2.096750 -1.739357 -1.684650 20 1 0 -2.114013 -1.773405 -3.474183 21 6 0 -1.495714 0.148902 -2.621723 22 1 0 -1.978872 0.566475 -1.717564 23 1 0 -2.086751 0.535588 -3.502593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075611 0.000000 3 C 1.373657 2.242793 0.000000 4 H 2.237528 2.813117 1.073333 0.000000 5 O 2.282351 3.328866 1.407768 2.119798 0.000000 6 O 1.408478 2.112971 2.281378 3.328772 2.347089 7 C 2.289524 3.268751 2.288748 3.275681 1.459508 8 H 2.944602 3.791612 2.942674 3.807459 2.085871 9 H 3.052485 4.025273 3.052451 4.025869 2.085580 10 C 2.923602 3.651208 2.732267 3.302762 2.856482 11 C 2.828114 3.485953 2.191670 2.328041 2.709409 12 C 2.219383 2.175048 3.035329 3.650581 3.872697 13 C 2.635047 3.073380 3.128057 3.880706 3.490597 14 H 3.660349 4.515027 3.339477 3.947174 2.986699 15 H 3.565570 4.312159 2.558219 2.404899 2.770745 16 H 2.676860 2.292307 3.793415 4.458801 4.619712 17 H 3.258402 3.698096 3.889014 4.765013 3.978324 18 C 2.690764 2.452149 3.092208 3.248796 4.260046 19 H 3.759105 3.416633 4.184812 4.278517 5.313276 20 H 2.583655 1.978519 3.129186 3.185765 4.455401 21 C 3.004664 3.200697 2.669784 2.477294 3.728581 22 H 4.096063 4.244602 3.722291 3.425331 4.669384 23 H 3.113276 3.239875 2.546790 1.942903 3.742473 6 7 8 9 10 6 O 0.000000 7 C 1.458733 0.000000 8 H 2.088078 1.101579 0.000000 9 H 2.083197 1.095551 1.859907 0.000000 10 C 3.163290 3.212713 4.304127 3.018840 0.000000 11 C 3.577784 3.587411 4.567601 3.736784 1.361652 12 C 2.770085 3.805524 4.730505 4.018430 2.401605 13 C 2.706987 3.343449 4.396861 3.204941 1.435338 14 H 3.571132 3.242161 4.297127 2.729494 1.085500 15 H 4.268219 3.936715 4.814719 4.069641 2.134787 16 H 2.999894 4.283136 5.082806 4.522673 3.402138 17 H 2.849788 3.458951 4.452322 3.070408 2.173746 18 C 3.766574 4.644530 5.522420 5.024627 2.925361 19 H 4.739291 5.663738 6.573341 5.945704 3.584586 20 H 3.812140 4.810668 5.524118 5.393698 3.786297 21 C 4.141812 4.555303 5.454121 4.909869 2.527687 22 H 5.177250 5.543171 6.479660 5.783730 3.072698 23 H 4.414879 4.748090 5.487646 5.299411 3.380440 11 12 13 14 15 11 C 0.000000 12 C 2.737177 0.000000 13 C 2.405988 1.358249 0.000000 14 H 2.141005 3.365432 2.173388 0.000000 15 H 1.094364 3.823140 3.405869 2.484916 0.000000 16 H 3.821440 1.093722 2.133078 4.273967 4.900305 17 H 3.369511 2.137700 1.085168 2.470810 4.277067 18 C 2.547032 1.508413 2.520340 4.010304 3.520921 19 H 3.307221 2.139498 3.084764 4.634389 4.243133 20 H 3.279925 2.112132 3.322117 4.854076 4.151380 21 C 1.513077 2.555370 2.935298 3.511408 2.204038 22 H 2.138306 3.294179 3.568753 3.955231 2.578239 23 H 2.167121 3.321749 3.840956 4.289238 2.487712 16 17 18 19 20 16 H 0.000000 17 H 2.483917 0.000000 18 C 2.199799 3.504611 0.000000 19 H 2.571910 3.967723 1.107293 0.000000 20 H 2.433360 4.227446 1.114486 1.789941 0.000000 21 C 3.525972 4.019921 1.544057 2.192002 2.191859 22 H 4.229271 4.617237 2.185520 2.309077 2.928995 23 H 4.182713 4.910362 2.200234 2.912112 2.309329 21 22 23 21 C 0.000000 22 H 1.106938 0.000000 23 H 1.129063 1.788553 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 -0.543934 0.524207 -1.045634 2 1 0 0.003187 1.136080 -1.740766 3 6 0 -0.655684 -0.837500 -0.903513 4 1 0 -0.191823 -1.652521 -1.425640 5 8 0 -1.757339 -1.153957 -0.086187 6 8 0 -1.567817 1.172912 -0.328237 7 6 0 -2.422129 0.113954 0.197747 8 1 0 -3.378078 0.132441 -0.349335 9 1 0 -2.494713 0.234534 1.284220 10 6 0 0.449482 -0.376379 1.552350 11 6 0 0.855101 -1.282652 0.620557 12 6 0 1.163607 1.383266 0.082187 13 6 0 0.612100 1.021386 1.269505 14 1 0 -0.169776 -0.664879 2.395912 15 1 0 0.606975 -2.342322 0.735294 16 1 0 1.155031 2.428866 -0.238557 17 1 0 0.107486 1.740958 1.906036 18 6 0 2.121907 0.503087 -0.680869 19 1 0 3.157139 0.830162 -0.463118 20 1 0 1.932423 0.697737 -1.761742 21 6 0 1.956696 -1.001931 -0.377984 22 1 0 2.903599 -1.413223 0.021422 23 1 0 1.746921 -1.564113 -1.334398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9503190 1.1179822 1.0173018 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1732669068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990655 0.129236 0.022068 0.037589 Ang= 15.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.160403643758E-02 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000522340 0.005967567 -0.027338937 2 1 0.004979889 -0.001326957 -0.007670469 3 6 0.002459372 -0.013341701 -0.012187148 4 1 0.005187786 0.002809359 -0.005288138 5 8 0.000073452 -0.002063192 -0.006400852 6 8 -0.000913207 0.002651847 -0.006638793 7 6 0.001577004 0.000403409 -0.000266009 8 1 -0.000779143 -0.000103102 0.001380251 9 1 -0.000893582 0.000164337 0.000974007 10 6 -0.000042598 0.002572156 0.001888777 11 6 -0.006267987 0.012278252 0.023616930 12 6 -0.004136763 -0.009842658 0.028241175 13 6 0.001974439 0.000155037 0.001680753 14 1 -0.000038086 0.000775001 0.001408174 15 1 0.000162936 -0.001193465 0.000201074 16 1 0.000272722 0.001340717 -0.000380817 17 1 0.000747868 -0.000729874 0.001368128 18 6 -0.000152578 0.000353449 -0.004728322 19 1 0.000066582 0.000716439 -0.000203513 20 1 -0.005723149 0.002126401 0.004448070 21 6 -0.001572823 -0.000680000 -0.004139275 22 1 -0.000019105 -0.000017430 0.000307606 23 1 0.002514632 -0.003015592 0.009727327 ------------------------------------------------------------------- Cartesian Forces: Max 0.028241175 RMS 0.006877721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031002815 RMS 0.004823141 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= -2.90D-03 DEPred=-7.50D-03 R= 3.86D-01 Trust test= 3.86D-01 RLast= 7.01D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00479 0.01042 0.01348 0.01371 0.01504 Eigenvalues --- 0.01759 0.02024 0.02048 0.02066 0.02180 Eigenvalues --- 0.02377 0.02513 0.03607 0.03677 0.03992 Eigenvalues --- 0.04843 0.05167 0.06123 0.07156 0.07269 Eigenvalues --- 0.07415 0.07836 0.08963 0.10015 0.11553 Eigenvalues --- 0.11842 0.12874 0.14425 0.14823 0.15192 Eigenvalues --- 0.15609 0.15739 0.15805 0.16973 0.18252 Eigenvalues --- 0.20531 0.22556 0.23150 0.25009 0.29504 Eigenvalues --- 0.30901 0.32872 0.33241 0.33432 0.33716 Eigenvalues --- 0.33774 0.34358 0.34460 0.34957 0.35040 Eigenvalues --- 0.35074 0.35139 0.35287 0.35635 0.38062 Eigenvalues --- 0.39933 0.41072 0.45082 0.50929 0.52727 Eigenvalues --- 0.581911000.000001000.000001000.000001000.00000 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=-5.30391561D-03 EMin= 4.78833065D-03 Quartic linear search produced a step of -0.32358. Iteration 1 RMS(Cart)= 0.07442426 RMS(Int)= 0.00239359 Iteration 2 RMS(Cart)= 0.00263710 RMS(Int)= 0.00067529 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00067527 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067527 Iteration 1 RMS(Cart)= 0.00027463 RMS(Int)= 0.00010085 Iteration 2 RMS(Cart)= 0.00008285 RMS(Int)= 0.00011103 Iteration 3 RMS(Cart)= 0.00002537 RMS(Int)= 0.00011769 Iteration 4 RMS(Cart)= 0.00000777 RMS(Int)= 0.00011999 Iteration 5 RMS(Cart)= 0.00000238 RMS(Int)= 0.00012072 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00012094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03261 -0.00375 -0.00117 -0.00323 -0.00354 2.02907 R2 2.59583 -0.00117 0.00071 -0.00212 -0.00035 2.59549 R3 2.66164 -0.00022 0.00113 -0.00481 -0.00350 2.65813 R4 4.19403 0.02918 0.00000 0.00000 0.00000 4.19402 R5 3.73886 0.00666 -0.06884 0.17946 0.11060 3.84946 R6 2.02831 0.00185 0.00065 0.00506 0.00540 2.03370 R7 2.66030 0.00021 0.00154 -0.00414 -0.00235 2.65795 R8 4.14166 0.03100 0.00000 0.00000 0.00000 4.14166 R9 3.67155 0.00250 -0.07593 0.17079 0.09451 3.76607 R10 2.75807 -0.00188 -0.00415 0.00096 -0.00367 2.75440 R11 2.75661 -0.00113 -0.00419 0.00177 -0.00294 2.75367 R12 2.08168 -0.00154 0.00123 -0.00611 -0.00488 2.07680 R13 2.07029 0.00001 -0.00036 0.00072 0.00036 2.07065 R14 2.57315 0.00025 -0.00324 0.00751 0.00464 2.57779 R15 2.71239 0.00197 0.00319 -0.00148 0.00178 2.71417 R16 2.05130 0.00050 0.00090 -0.00107 -0.00017 2.05113 R17 2.06805 -0.00120 -0.00009 -0.00229 -0.00238 2.06567 R18 2.85930 -0.00316 -0.00101 -0.00362 -0.00455 2.85475 R19 2.56672 0.00400 -0.00167 0.00992 0.00794 2.57466 R20 2.06684 -0.00129 -0.00017 -0.00203 -0.00220 2.06463 R21 2.85049 0.00207 0.00221 -0.00019 0.00191 2.85239 R22 2.05067 0.00122 0.00088 0.00035 0.00124 2.05191 R23 2.09248 -0.00042 0.00071 -0.00283 -0.00212 2.09036 R24 2.10607 0.00373 0.00050 0.00179 0.00179 2.10786 R25 2.91784 -0.00148 -0.00089 -0.00924 -0.01062 2.90723 R26 2.09181 0.00025 0.00115 -0.00303 -0.00189 2.08992 R27 2.13362 -0.01191 -0.00990 -0.00748 -0.01741 2.11620 A1 2.30791 0.00171 -0.00061 0.00753 0.00779 2.31570 A2 2.02299 0.00009 -0.00016 -0.01659 -0.01872 2.00427 A3 1.92275 -0.00199 -0.00135 -0.00131 -0.00270 1.92005 A4 1.95715 -0.00493 0.01681 -0.05198 -0.03435 1.92279 A5 2.30130 -0.00120 -0.00155 0.00662 0.00404 2.30534 A6 1.92471 0.00100 -0.00264 0.00238 -0.00153 1.92318 A7 2.03748 -0.00101 -0.00286 -0.02491 -0.03016 2.00732 A8 1.95395 0.00557 0.03563 -0.04745 -0.00989 1.94406 A9 1.84846 0.00015 0.00000 0.00777 0.00808 1.85654 A10 1.84943 0.00184 -0.00088 0.00957 0.00876 1.85819 A11 1.86893 -0.00074 -0.00097 -0.00289 -0.00456 1.86438 A12 1.88939 -0.00025 0.00162 -0.00687 -0.00493 1.88446 A13 1.89518 0.00017 0.00407 -0.00497 -0.00094 1.89424 A14 1.89333 -0.00082 0.00072 -0.00750 -0.00653 1.88680 A15 1.89282 0.00069 0.00482 -0.00453 0.00033 1.89315 A16 2.01881 0.00083 -0.00979 0.02497 0.01516 2.03397 A17 2.07094 -0.00027 -0.00273 0.00195 -0.00052 2.07042 A18 2.12332 -0.00014 0.00201 -0.00162 0.00040 2.12372 A19 2.06757 0.00057 0.00328 -0.00274 0.00059 2.06816 A20 2.10039 0.00008 -0.00577 0.01280 0.00701 2.10740 A21 2.14718 -0.00183 0.00916 -0.03050 -0.02176 2.12542 A22 1.99754 0.00109 -0.00521 0.01429 0.00927 2.00681 A23 2.10352 0.00007 -0.00584 0.01103 0.00537 2.10888 A24 2.14683 -0.00030 0.01019 -0.02851 -0.01851 2.12831 A25 1.99816 0.00009 -0.00572 0.01385 0.00805 2.00621 A26 2.06885 -0.00040 -0.00153 0.00322 0.00122 2.07007 A27 2.06857 0.00010 0.00244 -0.00304 -0.00028 2.06828 A28 2.12339 0.00032 0.00184 -0.00079 0.00142 2.12481 A29 1.89876 0.00005 -0.00087 -0.00620 -0.00809 1.89067 A30 1.85530 0.00641 0.01751 0.01205 0.03038 1.88568 A31 1.98401 -0.00295 -0.00420 0.00210 -0.00155 1.98246 A32 1.87348 -0.00151 -0.01634 0.01268 -0.00307 1.87041 A33 1.92770 0.00009 0.00409 -0.02056 -0.01608 1.91162 A34 1.92015 -0.00184 -0.00069 0.00186 -0.00071 1.91944 A35 1.76623 0.01252 0.01059 0.00507 0.01503 1.78126 A36 1.96947 0.00459 0.00102 0.00903 0.00957 1.97903 A37 1.89203 -0.00276 0.00379 -0.00426 0.00057 1.89260 A38 1.90856 -0.00269 -0.00666 -0.01466 -0.02162 1.88694 A39 1.91922 0.00066 0.00884 -0.01307 -0.00453 1.91469 A40 1.91670 0.00012 0.00066 -0.00050 0.00083 1.91753 A41 1.85415 -0.00025 -0.00854 0.02432 0.01549 1.86964 A42 1.82124 0.00050 -0.01951 -0.01387 -0.03349 1.78775 D1 -0.96153 0.00225 0.03407 -0.06672 -0.03170 -0.99323 D2 2.46881 0.00353 0.04390 -0.01602 0.02857 2.49739 D3 0.05191 -0.00501 -0.01918 -0.03272 -0.05235 -0.00044 D4 -2.86537 0.00183 0.01336 0.06000 0.07412 -2.79125 D5 2.91714 -0.00601 -0.02843 -0.08328 -0.11260 2.80454 D6 -0.00015 0.00082 0.00411 0.00944 0.01388 0.01373 D7 2.83210 -0.00010 -0.02809 0.01596 -0.01160 2.82050 D8 -0.08296 0.00036 -0.02046 0.05361 0.03272 -0.05023 D9 -0.66894 0.00832 0.02118 0.07131 0.09431 -0.57462 D10 1.00410 0.00037 -0.04950 0.06590 0.01781 1.02190 D11 -2.37331 -0.00661 -0.08366 -0.02852 -0.11026 -2.48356 D12 0.08312 -0.00166 0.01404 -0.06830 -0.05442 0.02869 D13 -2.87188 0.00410 0.04084 0.00493 0.04425 -2.82763 D14 0.46657 0.01274 0.06810 0.01119 0.07909 0.54565 D15 -0.13136 0.00196 -0.02636 0.09980 0.07313 -0.05823 D16 1.90680 0.00049 -0.02520 0.08600 0.06068 1.96747 D17 -2.17188 0.00147 -0.03365 0.10922 0.07564 -2.09624 D18 0.13134 -0.00134 0.02864 -0.09427 -0.06515 0.06619 D19 -1.90422 -0.00024 0.02688 -0.08086 -0.05374 -1.95796 D20 2.17341 -0.00118 0.03543 -0.10398 -0.06850 2.10492 D21 -2.97674 -0.00124 -0.02164 0.04318 0.02114 -2.95561 D22 0.47420 0.00116 -0.01364 0.05405 0.04029 0.51449 D23 -0.05919 -0.00035 -0.00651 0.03037 0.02365 -0.03554 D24 -2.89144 0.00206 0.00150 0.04123 0.04280 -2.84863 D25 0.00088 0.00028 -0.00249 -0.00494 -0.00721 -0.00633 D26 2.92066 0.00040 0.01286 -0.00805 0.00477 2.92543 D27 -2.92390 -0.00049 -0.01703 0.00734 -0.00962 -2.93353 D28 -0.00412 -0.00038 -0.00168 0.00423 0.00236 -0.00177 D29 -0.45463 -0.00313 0.01352 -0.04882 -0.03564 -0.49028 D30 1.67548 -0.00123 0.02834 -0.06247 -0.03469 1.64079 D31 -2.59334 -0.00447 0.01675 -0.04376 -0.02757 -2.62091 D32 2.97974 -0.00072 0.02139 -0.03887 -0.01754 2.96220 D33 -1.17333 0.00118 0.03621 -0.05252 -0.01658 -1.18991 D34 0.84104 -0.00207 0.02462 -0.03382 -0.00947 0.83157 D35 2.96687 -0.00066 0.02354 -0.03563 -0.01259 2.95428 D36 0.05438 -0.00074 0.00764 -0.03214 -0.02475 0.02963 D37 -0.47022 -0.00124 0.01693 -0.04831 -0.03155 -0.50176 D38 2.90048 -0.00133 0.00103 -0.04482 -0.04371 2.85677 D39 -1.71101 0.00158 -0.01670 0.07873 0.06152 -1.64949 D40 2.55959 0.00001 -0.00618 0.06079 0.05339 2.61298 D41 0.44472 -0.00033 -0.01498 0.04889 0.03383 0.47855 D42 1.15132 0.00103 -0.02317 0.06685 0.04350 1.19483 D43 -0.86126 -0.00054 -0.01265 0.04891 0.03537 -0.82589 D44 -2.97613 -0.00088 -0.02146 0.03701 0.01582 -2.96032 D45 -0.53778 0.00265 0.00390 -0.00477 -0.00205 -0.53984 D46 -2.56743 0.00016 0.00473 -0.00966 -0.00633 -2.57376 D47 1.61754 0.00202 0.00974 0.00648 0.01527 1.63280 D48 0.00656 0.00222 0.00000 -0.00138 -0.00088 0.00568 D49 -2.10818 0.00217 -0.01220 0.00724 -0.00487 -2.11306 D50 2.14070 0.00202 -0.00738 -0.01435 -0.02152 2.11919 D51 2.14644 0.00023 -0.00112 -0.02358 -0.02440 2.12204 D52 0.03170 0.00018 -0.01331 -0.01497 -0.02839 0.00331 D53 -2.00260 0.00002 -0.00849 -0.03656 -0.04503 -2.04763 D54 -2.07164 -0.00272 -0.01912 -0.01945 -0.03831 -2.10996 D55 2.09680 -0.00277 -0.03131 -0.01083 -0.04230 2.05450 D56 0.06250 -0.00292 -0.02650 -0.03243 -0.05895 0.00356 D57 0.53558 0.00748 -0.00387 0.00464 -0.00123 0.53435 D58 -1.63435 0.00345 -0.00115 0.00352 0.00071 -1.63364 D59 2.57405 0.00275 -0.00709 0.00541 -0.00329 2.57076 Item Value Threshold Converged? Maximum Force 0.013216 0.000450 NO RMS Force 0.002881 0.000300 NO Maximum Displacement 0.309022 0.001800 NO RMS Displacement 0.074185 0.001200 NO Predicted change in Energy=-4.065950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108708 -1.332550 -4.737739 2 1 0 -0.670803 -2.060672 -4.860680 3 6 0 0.107826 0.040919 -4.734710 4 1 0 -0.681771 0.761995 -4.856236 5 8 0 1.402332 0.527754 -4.990751 6 8 0 1.408821 -1.812527 -4.978399 7 6 0 2.246699 -0.641441 -5.201752 8 1 0 2.564729 -0.644648 -6.253720 9 1 0 3.043368 -0.636019 -4.449466 10 6 0 0.953144 0.053205 -2.165449 11 6 0 -0.126873 0.720618 -2.664360 12 6 0 -0.168880 -2.021145 -2.646224 13 6 0 0.932189 -1.382909 -2.159831 14 1 0 1.892952 0.558190 -1.965788 15 1 0 -0.082985 1.797524 -2.846643 16 1 0 -0.159056 -3.099426 -2.821992 17 1 0 1.857528 -1.913852 -1.957703 18 6 0 -1.542310 -1.397301 -2.592734 19 1 0 -2.052132 -1.756431 -1.679101 20 1 0 -2.126735 -1.773289 -3.465244 21 6 0 -1.520348 0.140971 -2.598426 22 1 0 -2.015892 0.524328 -1.687066 23 1 0 -2.099712 0.526591 -3.475748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073737 0.000000 3 C 1.373472 2.244730 0.000000 4 H 2.241878 2.822691 1.076189 0.000000 5 O 2.279958 3.318848 1.406525 2.101534 0.000000 6 O 1.406623 2.097682 2.277550 3.318684 2.340323 7 C 2.294329 3.262263 2.293146 3.265723 1.457564 8 H 2.967061 3.796624 2.968799 3.804125 2.078650 9 H 3.029932 3.999225 3.026056 3.999571 2.083352 10 C 3.041392 3.790771 2.704776 3.227330 2.899879 11 C 2.927439 3.585422 2.191671 2.261403 2.790655 12 C 2.219382 2.270970 2.947956 3.590693 3.802946 13 C 2.706709 3.213025 3.055628 3.804744 3.447576 14 H 3.800281 4.670297 3.334842 3.876264 3.064642 15 H 3.662015 4.391759 2.585898 2.338660 2.900979 16 H 2.619854 2.344599 3.686663 4.395674 4.505317 17 H 3.335399 3.852439 3.820256 4.691449 3.920207 18 C 2.707600 2.518564 3.062594 3.244461 4.257609 19 H 3.768842 3.481820 4.151220 4.279550 5.302626 20 H 2.609731 2.037048 3.145815 3.232715 4.480656 21 C 3.066227 3.269059 2.687874 2.487285 3.796693 22 H 4.155542 4.308516 3.745930 3.446738 4.753798 23 H 3.150578 3.264007 2.587293 1.992917 3.815697 6 7 8 9 10 6 O 0.000000 7 C 1.457178 0.000000 8 H 2.080026 1.098995 0.000000 9 H 2.082231 1.095740 1.866682 0.000000 10 C 3.406066 3.372678 4.449513 3.171877 0.000000 11 C 3.758983 3.731944 4.689582 3.882975 1.364107 12 C 2.823420 3.777477 4.730898 3.935581 2.406867 13 C 2.890688 3.395733 4.468797 3.202711 1.436278 14 H 3.864001 3.469252 4.503827 2.986343 1.085410 15 H 4.449982 4.113699 4.958101 4.273787 2.140149 16 H 2.960479 4.182416 5.022121 4.355751 3.406922 17 H 3.055521 3.506329 4.535061 3.041046 2.174945 18 C 3.817458 4.662069 5.553114 5.005542 2.917847 19 H 4.781914 5.668529 6.593831 5.907145 3.541610 20 H 3.845950 4.839779 5.573084 5.384426 3.809357 21 C 4.249759 4.645440 5.537709 4.985736 2.512635 22 H 5.293621 5.646390 6.572893 5.879913 3.044007 23 H 4.476520 4.820236 5.553912 5.362001 3.355727 11 12 13 14 15 11 C 0.000000 12 C 2.742145 0.000000 13 C 2.408524 1.362452 0.000000 14 H 2.143380 3.371514 2.174530 0.000000 15 H 1.093105 3.824890 3.408437 2.493227 0.000000 16 H 3.823431 1.092557 2.139090 4.280418 4.897603 17 H 3.373077 2.142872 1.085822 2.472309 4.281369 18 C 2.548367 1.509422 2.512122 4.002254 3.521507 19 H 3.288333 2.133551 3.045782 4.582941 4.227445 20 H 3.295518 2.136685 3.348658 4.882832 4.160564 21 C 1.510666 2.550195 2.920533 3.496416 2.207214 22 H 2.135890 3.287989 3.542914 3.918915 2.588779 23 H 2.141983 3.302602 3.817099 4.268764 2.465407 16 17 18 19 20 16 H 0.000000 17 H 2.493831 0.000000 18 C 2.205263 3.496998 0.000000 19 H 2.587194 3.922734 1.106173 0.000000 20 H 2.458490 4.262252 1.115434 1.787780 0.000000 21 C 3.521828 4.005355 1.538439 2.174416 2.187114 22 H 4.226996 4.584905 2.176504 2.281061 2.907447 23 H 4.164318 4.890805 2.189011 2.905580 2.300063 21 22 23 21 C 0.000000 22 H 1.105940 0.000000 23 H 1.119847 1.790646 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 -0.626181 0.671257 -0.962335 2 1 0 -0.161808 1.384517 -1.616957 3 6 0 -0.629596 -0.701913 -0.933731 4 1 0 -0.163650 -1.437713 -1.565930 5 8 0 -1.724528 -1.169132 -0.184637 6 8 0 -1.709773 1.170913 -0.217512 7 6 0 -2.463283 0.012084 0.243689 8 1 0 -3.434553 0.009520 -0.270526 9 1 0 -2.489263 0.028393 1.339000 10 6 0 0.601297 -0.672223 1.474554 11 6 0 1.003653 -1.363393 0.369483 12 6 0 1.058447 1.377280 0.298305 13 6 0 0.626503 0.763297 1.435285 14 1 0 0.079663 -1.158816 2.292624 15 1 0 0.838393 -2.441271 0.293669 16 1 0 0.931493 2.453632 0.160352 17 1 0 0.121469 1.312197 2.224373 18 6 0 2.059975 0.730526 -0.627442 19 1 0 3.069519 1.090579 -0.353946 20 1 0 1.852861 1.087072 -1.663865 21 6 0 2.033548 -0.807113 -0.585494 22 1 0 3.028087 -1.189175 -0.288805 23 1 0 1.816023 -1.211985 -1.606680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9445720 1.0850387 0.9939381 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4506359193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996161 -0.082813 -0.013240 -0.025102 Ang= -10.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.614129081077E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9998 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 0.000698641 0.006347609 -0.018474975 2 1 0.003819731 -0.001409751 -0.003507730 3 6 -0.000915277 -0.006370772 -0.019111354 4 1 0.004559339 0.001253812 -0.004257032 5 8 0.000473108 -0.000234323 -0.002958522 6 8 0.000298065 -0.000149496 -0.003226854 7 6 -0.000235650 0.000159947 0.000823153 8 1 0.000585577 -0.000041845 0.000521348 9 1 -0.000325377 -0.000018520 0.000505469 10 6 0.000600323 -0.000632032 -0.000373512 11 6 -0.002419305 0.007682548 0.024031044 12 6 -0.002632658 -0.007707268 0.022601475 13 6 0.001022510 0.001183809 0.000212522 14 1 0.000277230 0.000501156 0.000618712 15 1 0.000189649 -0.001296761 0.000277190 16 1 0.000232655 0.001186056 0.000118090 17 1 0.000167885 -0.000402564 0.000580318 18 6 -0.000025234 -0.002142687 -0.004846367 19 1 -0.000775215 -0.001017788 0.000568441 20 1 -0.002838701 0.001338741 0.004922981 21 6 -0.000400237 0.002597640 -0.006095018 22 1 -0.000588746 0.000895863 0.000493679 23 1 -0.001768314 -0.001723371 0.006576941 ------------------------------------------------------------------- Cartesian Forces: Max 0.024031044 RMS 0.005730394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023293466 RMS 0.003077430 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -4.54D-03 DEPred=-4.07D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1501D+00 Trust test= 1.12D+00 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00480 0.00943 0.01332 0.01382 0.01553 Eigenvalues --- 0.01787 0.02047 0.02065 0.02105 0.02190 Eigenvalues --- 0.02260 0.02501 0.03641 0.03759 0.03975 Eigenvalues --- 0.04860 0.05198 0.05845 0.07154 0.07292 Eigenvalues --- 0.07394 0.07903 0.08753 0.10061 0.11499 Eigenvalues --- 0.11803 0.12770 0.14258 0.14764 0.15072 Eigenvalues --- 0.15622 0.15747 0.15888 0.16643 0.19157 Eigenvalues --- 0.20376 0.22725 0.23266 0.25383 0.29416 Eigenvalues --- 0.30906 0.32805 0.33218 0.33335 0.33665 Eigenvalues --- 0.33795 0.34315 0.34443 0.34708 0.34959 Eigenvalues --- 0.35068 0.35096 0.35132 0.36367 0.38153 Eigenvalues --- 0.39947 0.41142 0.45115 0.51008 0.52594 Eigenvalues --- 0.581261000.000001000.000001000.000001000.00000 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=-1.93029271D-03 EMin= 4.79992135D-03 Quartic linear search produced a step of 0.30968. Iteration 1 RMS(Cart)= 0.04107067 RMS(Int)= 0.00142813 Iteration 2 RMS(Cart)= 0.00183483 RMS(Int)= 0.00044877 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00044877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044877 Iteration 1 RMS(Cart)= 0.00003291 RMS(Int)= 0.00001210 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00001412 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02907 -0.00100 -0.00110 -0.00238 -0.00333 2.02574 R2 2.59549 0.00160 -0.00011 0.00989 0.01048 2.60596 R3 2.65813 0.00076 -0.00109 0.00388 0.00289 2.66103 R4 4.19402 0.02224 0.00000 0.00000 0.00000 4.19402 R5 3.84946 0.00347 0.03425 0.12525 0.15936 4.00882 R6 2.03370 -0.00137 0.00167 -0.00495 -0.00313 2.03057 R7 2.65795 0.00087 -0.00073 0.00392 0.00341 2.66136 R8 4.14166 0.02329 0.00000 0.00000 0.00000 4.14166 R9 3.76607 0.00395 0.02927 0.13171 0.16104 3.92710 R10 2.75440 -0.00034 -0.00114 0.00366 0.00219 2.75659 R11 2.75367 -0.00031 -0.00091 0.00335 0.00203 2.75570 R12 2.07680 -0.00033 -0.00151 -0.00178 -0.00329 2.07351 R13 2.07065 0.00011 0.00011 0.00097 0.00108 2.07173 R14 2.57779 0.00033 0.00144 0.00317 0.00456 2.58235 R15 2.71417 -0.00093 0.00055 -0.00875 -0.00834 2.70583 R16 2.05113 0.00059 -0.00005 0.00155 0.00149 2.05262 R17 2.06567 -0.00132 -0.00074 -0.00450 -0.00523 2.06044 R18 2.85475 0.00080 -0.00141 0.00384 0.00248 2.85722 R19 2.57466 0.00124 0.00246 0.00357 0.00594 2.58060 R20 2.06463 -0.00119 -0.00068 -0.00409 -0.00477 2.05987 R21 2.85239 0.00137 0.00059 0.00376 0.00441 2.85681 R22 2.05191 0.00045 0.00038 0.00083 0.00122 2.05312 R23 2.09036 0.00116 -0.00066 0.00417 0.00352 2.09388 R24 2.10786 -0.00104 0.00055 -0.00841 -0.00797 2.09989 R25 2.90723 0.00230 -0.00329 0.00897 0.00560 2.91283 R26 2.08992 0.00098 -0.00058 0.00343 0.00285 2.09277 R27 2.11620 -0.00283 -0.00539 -0.00882 -0.01428 2.10193 A1 2.31570 0.00092 0.00241 0.00451 0.00603 2.32174 A2 2.00427 -0.00090 -0.00580 -0.01388 -0.01973 1.98454 A3 1.92005 -0.00023 -0.00084 0.00038 -0.00099 1.91906 A4 1.92279 -0.00108 -0.01064 -0.03048 -0.04224 1.88056 A5 2.30534 0.00114 0.00125 0.00670 0.00622 2.31156 A6 1.92318 -0.00067 -0.00047 -0.00294 -0.00467 1.91851 A7 2.00732 -0.00071 -0.00934 -0.01187 -0.02186 1.98546 A8 1.94406 -0.00127 -0.00306 -0.04759 -0.05114 1.89291 A9 1.85654 0.00045 0.00250 0.00479 0.00582 1.86236 A10 1.85819 0.00024 0.00271 0.00343 0.00439 1.86258 A11 1.86438 0.00027 -0.00141 0.00028 -0.00299 1.86139 A12 1.88446 -0.00007 -0.00153 -0.00108 -0.00206 1.88241 A13 1.89424 0.00003 -0.00029 -0.00167 -0.00171 1.89252 A14 1.88680 -0.00012 -0.00202 -0.00127 -0.00278 1.88402 A15 1.89315 -0.00002 0.00010 -0.00284 -0.00245 1.89071 A16 2.03397 -0.00006 0.00470 0.00620 0.01087 2.04485 A17 2.07042 -0.00025 -0.00016 -0.00113 -0.00152 2.06890 A18 2.12372 -0.00001 0.00012 0.00087 0.00108 2.12480 A19 2.06816 0.00032 0.00018 0.00221 0.00248 2.07063 A20 2.10740 -0.00084 0.00217 -0.00273 -0.00058 2.10682 A21 2.12542 0.00110 -0.00674 0.00186 -0.00492 2.12050 A22 2.00681 -0.00032 0.00287 0.00047 0.00330 2.01011 A23 2.10888 -0.00068 0.00166 -0.00192 -0.00027 2.10861 A24 2.12831 0.00089 -0.00573 -0.00048 -0.00620 2.12211 A25 2.00621 -0.00025 0.00249 0.00137 0.00377 2.00998 A26 2.07007 -0.00012 0.00038 -0.00066 -0.00057 2.06950 A27 2.06828 0.00021 -0.00009 0.00170 0.00170 2.06998 A28 2.12481 -0.00005 0.00044 0.00020 0.00075 2.12556 A29 1.89067 -0.00089 -0.00250 -0.00781 -0.01056 1.88012 A30 1.88568 0.00276 0.00941 0.01259 0.02206 1.90774 A31 1.98246 -0.00113 -0.00048 -0.00394 -0.00472 1.97774 A32 1.87041 -0.00136 -0.00095 -0.00673 -0.00753 1.86287 A33 1.91162 0.00099 -0.00498 -0.00034 -0.00510 1.90652 A34 1.91944 -0.00039 -0.00022 0.00593 0.00539 1.92483 A35 1.78126 0.00427 0.00465 -0.01736 -0.01353 1.76774 A36 1.97903 -0.00047 0.00296 -0.00429 -0.00153 1.97750 A37 1.89260 -0.00121 0.00018 -0.00757 -0.00737 1.88523 A38 1.88694 0.00237 -0.00670 0.01528 0.00842 1.89536 A39 1.91469 0.00087 -0.00140 -0.00202 -0.00330 1.91139 A40 1.91753 -0.00044 0.00026 0.00500 0.00533 1.92286 A41 1.86964 -0.00117 0.00480 -0.00655 -0.00167 1.86796 A42 1.78775 0.00441 -0.01037 -0.00516 -0.01621 1.77154 D1 -0.99323 0.00021 -0.00982 -0.05840 -0.06775 -1.06098 D2 2.49739 0.00114 0.00885 -0.02241 -0.01319 2.48419 D3 -0.00044 -0.00013 -0.01621 -0.00006 -0.01639 -0.01683 D4 -2.79125 0.00094 0.02295 0.03185 0.05514 -2.73611 D5 2.80454 -0.00114 -0.03487 -0.03696 -0.07232 2.73222 D6 0.01373 -0.00007 0.00430 -0.00505 -0.00079 0.01294 D7 2.82050 0.00017 -0.00359 0.02670 0.02357 2.84407 D8 -0.05023 0.00062 0.01013 0.05304 0.06310 0.01287 D9 -0.57462 -0.00130 0.02921 0.03145 0.06017 -0.51445 D10 1.02190 -0.00007 0.00551 0.04895 0.05427 1.07617 D11 -2.48356 -0.00115 -0.03414 0.01744 -0.01643 -2.50000 D12 0.02869 -0.00051 -0.01685 -0.04511 -0.06189 -0.03320 D13 -2.82763 -0.00006 0.01370 -0.02294 -0.01035 -2.83798 D14 0.54565 0.00185 0.02449 -0.02851 -0.00350 0.54216 D15 -0.05823 0.00085 0.02265 0.07587 0.09823 0.04000 D16 1.96747 0.00081 0.01879 0.07400 0.09249 2.05996 D17 -2.09624 0.00072 0.02343 0.07989 0.10352 -1.99272 D18 0.06619 -0.00089 -0.02018 -0.07889 -0.09870 -0.03252 D19 -1.95796 -0.00090 -0.01664 -0.07715 -0.09344 -2.05139 D20 2.10492 -0.00072 -0.02121 -0.08214 -0.10350 2.00142 D21 -2.95561 -0.00014 0.00655 0.00647 0.01307 -2.94254 D22 0.51449 0.00016 0.01248 0.00786 0.02040 0.53489 D23 -0.03554 0.00021 0.00732 0.01695 0.02427 -0.01128 D24 -2.84863 0.00051 0.01326 0.01834 0.03160 -2.81703 D25 -0.00633 0.00008 -0.00223 0.00214 -0.00009 -0.00642 D26 2.92543 0.00026 0.00148 0.00857 0.00996 2.93539 D27 -2.93353 -0.00022 -0.00298 -0.00784 -0.01078 -2.94430 D28 -0.00177 -0.00004 0.00073 -0.00142 -0.00072 -0.00249 D29 -0.49028 -0.00011 -0.01104 -0.00449 -0.01563 -0.50591 D30 1.64079 -0.00019 -0.01074 -0.01537 -0.02607 1.61472 D31 -2.62091 -0.00094 -0.00854 -0.01897 -0.02750 -2.64841 D32 2.96220 0.00028 -0.00543 -0.00259 -0.00809 2.95411 D33 -1.18991 0.00021 -0.00514 -0.01347 -0.01853 -1.20845 D34 0.83157 -0.00055 -0.00293 -0.01707 -0.01996 0.81160 D35 2.95428 -0.00003 -0.00390 -0.01033 -0.01439 2.93989 D36 0.02963 -0.00026 -0.00766 -0.01716 -0.02488 0.00475 D37 -0.50176 -0.00025 -0.00977 -0.01404 -0.02393 -0.52570 D38 2.85677 -0.00048 -0.01353 -0.02086 -0.03443 2.82234 D39 -1.64949 0.00015 0.01905 0.02352 0.04236 -1.60712 D40 2.61298 0.00077 0.01653 0.02890 0.04530 2.65828 D41 0.47855 0.00002 0.01048 0.01485 0.02539 0.50394 D42 1.19483 -0.00015 0.01347 0.01948 0.03276 1.22759 D43 -0.82589 0.00047 0.01095 0.02486 0.03570 -0.79019 D44 -2.96032 -0.00028 0.00490 0.01081 0.01579 -2.94453 D45 -0.53984 -0.00115 -0.00064 -0.01606 -0.01766 -0.55749 D46 -2.57376 -0.00080 -0.00196 -0.00985 -0.01251 -2.58627 D47 1.63280 -0.00097 0.00473 -0.00877 -0.00495 1.62785 D48 0.00568 -0.00003 -0.00027 -0.00597 -0.00620 -0.00053 D49 -2.11306 0.00121 -0.00151 0.00816 0.00664 -2.10641 D50 2.11919 0.00238 -0.00666 0.01437 0.00750 2.12668 D51 2.12204 -0.00123 -0.00756 -0.01894 -0.02647 2.09557 D52 0.00331 0.00001 -0.00879 -0.00480 -0.01362 -0.01031 D53 -2.04763 0.00118 -0.01395 0.00140 -0.01277 -2.06040 D54 -2.10996 -0.00253 -0.01186 -0.02383 -0.03550 -2.14546 D55 2.05450 -0.00129 -0.01310 -0.00970 -0.02265 2.03185 D56 0.00356 -0.00012 -0.01826 -0.00350 -0.02180 -0.01825 D57 0.53435 0.00179 -0.00038 0.00364 0.00356 0.53790 D58 -1.63364 0.00109 0.00022 -0.00431 -0.00365 -1.63728 D59 2.57076 0.00098 -0.00102 -0.00083 -0.00166 2.56910 Item Value Threshold Converged? Maximum Force 0.003775 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.187633 0.001800 NO RMS Displacement 0.041531 0.001200 NO Predicted change in Energy=-1.293677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082732 -1.334215 -4.770026 2 1 0 -0.695094 -2.053087 -4.935393 3 6 0 0.099676 0.044439 -4.743353 4 1 0 -0.666679 0.782139 -4.895409 5 8 0 1.400148 0.513660 -5.011674 6 8 0 1.374463 -1.825546 -5.040066 7 6 0 2.246151 -0.663900 -5.171384 8 1 0 2.645823 -0.654905 -6.193219 9 1 0 2.972202 -0.683087 -4.350175 10 6 0 0.954404 0.066783 -2.174623 11 6 0 -0.132831 0.727208 -2.673766 12 6 0 -0.152494 -2.010605 -2.669355 13 6 0 0.945211 -1.365052 -2.176245 14 1 0 1.886846 0.581162 -1.960624 15 1 0 -0.094374 1.800488 -2.861977 16 1 0 -0.129519 -3.083089 -2.862804 17 1 0 1.872061 -1.891353 -1.965614 18 6 0 -1.533827 -1.402339 -2.583667 19 1 0 -2.003380 -1.762335 -1.646831 20 1 0 -2.156230 -1.784777 -3.421019 21 6 0 -1.522976 0.139021 -2.586551 22 1 0 -1.995916 0.514035 -1.658041 23 1 0 -2.125599 0.525239 -3.437947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071978 0.000000 3 C 1.379016 2.251256 0.000000 4 H 2.248620 2.835651 1.074533 0.000000 5 O 2.282241 3.314220 1.408330 2.087432 0.000000 6 O 1.408154 2.084658 2.282535 3.314696 2.339520 7 C 2.300172 3.261358 2.300502 3.263705 1.458724 8 H 3.009381 3.833897 3.012317 3.836936 2.076848 9 H 2.991535 3.958338 2.989196 3.960508 2.083541 10 C 3.075505 3.851824 2.707293 3.246894 2.906415 11 C 2.947921 3.627828 2.191671 2.285543 2.803826 12 C 2.219382 2.330482 2.930574 3.608202 3.777442 13 C 2.733592 3.282818 3.048219 3.821318 3.431645 14 H 3.849187 4.738664 3.350468 3.895361 3.090362 15 H 3.674014 4.417008 2.580880 2.345082 2.917314 16 H 2.596364 2.382520 3.656560 4.400002 4.460284 17 H 3.372956 3.928871 3.821580 4.709188 3.909639 18 C 2.719939 2.580224 3.070137 3.296671 4.263154 19 H 3.780145 3.551167 4.156408 4.337554 5.299653 20 H 2.652504 2.121376 3.191192 3.313857 4.523364 21 C 3.084848 3.317798 2.700693 2.545127 3.816573 22 H 4.173878 4.361569 3.759146 3.509886 4.772851 23 H 3.179423 3.307031 2.624329 2.078134 3.861042 6 7 8 9 10 6 O 0.000000 7 C 1.458254 0.000000 8 H 2.077623 1.097253 0.000000 9 H 2.081809 1.096313 1.871932 0.000000 10 C 3.459497 3.344112 4.419371 3.060529 0.000000 11 C 3.793133 3.719251 4.692302 3.800066 1.366523 12 C 2.825971 3.718502 4.699586 3.788295 2.405311 13 C 2.932197 3.339897 4.419555 3.049547 1.431865 14 H 3.941794 3.462407 4.474233 2.913122 1.086199 15 H 4.477686 4.109090 4.963346 4.217436 2.139655 16 H 2.929820 4.101929 4.968930 4.194395 3.401497 17 H 3.115155 3.453049 4.472153 2.890735 2.172573 18 C 3.830294 4.640022 5.572880 4.893073 2.918378 19 H 4.788305 5.629169 6.596297 5.764482 3.517488 20 H 3.884426 4.868377 5.658746 5.327088 3.828553 21 C 4.274858 4.640297 5.569314 4.898250 2.512432 22 H 5.317066 5.632605 6.593936 5.776061 3.028413 23 H 4.510367 4.850881 5.634778 5.317874 3.360445 11 12 13 14 15 11 C 0.000000 12 C 2.737886 0.000000 13 C 2.405671 1.365596 0.000000 14 H 2.146857 3.373198 2.172767 0.000000 15 H 1.090336 3.816399 3.401706 2.494880 0.000000 16 H 3.814985 1.090034 2.139640 4.278598 4.883704 17 H 3.373118 2.146694 1.086466 2.472564 4.277852 18 C 2.550662 1.511758 2.512571 4.002932 3.522439 19 H 3.278929 2.129078 3.021970 4.552395 4.220733 20 H 3.310981 2.151965 3.368170 4.906820 4.173475 21 C 1.511977 2.550680 2.919338 3.494876 2.208446 22 H 2.132658 3.285539 3.528418 3.895113 2.592351 23 H 2.143803 3.303692 3.820336 4.276134 2.466551 16 17 18 19 20 16 H 0.000000 17 H 2.496299 0.000000 18 C 2.207922 3.495883 0.000000 19 H 2.595061 3.890669 1.108034 0.000000 20 H 2.470785 4.284470 1.111216 1.780901 0.000000 21 C 3.521369 4.004280 1.541401 2.174630 2.190513 22 H 4.227789 4.565275 2.177797 2.276410 2.901435 23 H 4.163551 4.897853 2.189873 2.907925 2.310281 21 22 23 21 C 0.000000 22 H 1.107447 0.000000 23 H 1.112292 1.784659 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 -0.642058 0.703315 -0.961253 2 1 0 -0.223218 1.440080 -1.617672 3 6 0 -0.623054 -0.675570 -0.960169 4 1 0 -0.190285 -1.395351 -1.630428 5 8 0 -1.719419 -1.170037 -0.227448 6 8 0 -1.741736 1.169344 -0.215315 7 6 0 -2.434662 -0.009430 0.291488 8 1 0 -3.444948 -0.017829 -0.136550 9 1 0 -2.354327 -0.013086 1.384848 10 6 0 0.618235 -0.739104 1.444951 11 6 0 1.026109 -1.371678 0.304393 12 6 0 1.019661 1.365781 0.352323 13 6 0 0.611289 0.692558 1.468053 14 1 0 0.124454 -1.275167 2.250337 15 1 0 0.873719 -2.443810 0.177344 16 1 0 0.856044 2.439216 0.256714 17 1 0 0.110134 1.197046 2.289481 18 6 0 2.051004 0.786408 -0.588990 19 1 0 3.046286 1.147965 -0.262755 20 1 0 1.883297 1.189513 -1.610843 21 6 0 2.054501 -0.754745 -0.616410 22 1 0 3.052457 -1.127854 -0.314231 23 1 0 1.869481 -1.120387 -1.650464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9356538 1.0823575 0.9945233 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1391397915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 -0.020082 -0.001310 -0.005859 Ang= -2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.782192895247E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9998 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 0.002446189 0.009766507 -0.015985757 2 1 0.002375946 -0.001101681 -0.000988339 3 6 0.000874089 -0.008832067 -0.020053536 4 1 0.003004961 0.000737689 -0.002150537 5 8 0.000575481 -0.001327614 -0.001360698 6 8 0.000075644 0.001130085 -0.001514576 7 6 -0.002993403 0.000206074 0.000916046 8 1 0.000870797 -0.000008898 0.000361496 9 1 0.000236660 0.000043930 -0.000091166 10 6 0.000229055 0.000680040 -0.000231614 11 6 -0.002363813 0.005220536 0.021141915 12 6 -0.003237879 -0.005721117 0.018739133 13 6 0.000189733 -0.000799310 -0.000031450 14 1 -0.000025927 0.000424505 -0.000038614 15 1 -0.000023551 -0.000117406 0.000257851 16 1 -0.000007910 0.000127791 0.000252557 17 1 -0.000188000 -0.000404251 -0.000033961 18 6 0.001825709 -0.000748526 -0.002613528 19 1 -0.000776272 -0.000808072 0.000251489 20 1 -0.001594706 0.000977765 0.003319134 21 6 0.001725290 0.001000479 -0.004183471 22 1 -0.000630107 0.000614239 0.000136661 23 1 -0.002587986 -0.001060697 0.003900967 ------------------------------------------------------------------- Cartesian Forces: Max 0.021141915 RMS 0.005144339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019381532 RMS 0.002557384 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.68D-03 DEPred=-1.29D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 1.4270D+00 1.2159D+00 Trust test= 1.30D+00 RLast= 4.05D-01 DXMaxT set to 1.22D+00 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00480 0.00597 0.01346 0.01388 0.01682 Eigenvalues --- 0.01814 0.02047 0.02053 0.02110 0.02149 Eigenvalues --- 0.02198 0.02497 0.03641 0.03784 0.03991 Eigenvalues --- 0.04845 0.05229 0.05506 0.07115 0.07224 Eigenvalues --- 0.07468 0.07918 0.09095 0.10146 0.11464 Eigenvalues --- 0.11779 0.12692 0.14096 0.14762 0.15045 Eigenvalues --- 0.15646 0.15804 0.16069 0.17055 0.19150 Eigenvalues --- 0.20317 0.22808 0.23335 0.25144 0.29424 Eigenvalues --- 0.31446 0.32591 0.33236 0.33449 0.33747 Eigenvalues --- 0.34026 0.34374 0.34446 0.34811 0.34964 Eigenvalues --- 0.35084 0.35104 0.35227 0.36434 0.38315 Eigenvalues --- 0.39944 0.42031 0.45137 0.51470 0.52542 Eigenvalues --- 0.581111000.000001000.000001000.000001000.00000 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: 7 6 RFO step: Lambda=-2.68801480D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.68898 -0.68898 Iteration 1 RMS(Cart)= 0.03784026 RMS(Int)= 0.00324848 Iteration 2 RMS(Cart)= 0.00421049 RMS(Int)= 0.00062297 Iteration 3 RMS(Cart)= 0.00001165 RMS(Int)= 0.00062295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062295 Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02574 0.00031 -0.00229 0.00308 0.00083 2.02657 R2 2.60596 -0.00269 0.00722 -0.01118 -0.00296 2.60301 R3 2.66103 -0.00057 0.00199 -0.00535 -0.00315 2.65788 R4 4.19402 0.01863 0.00000 0.00000 0.00000 4.19403 R5 4.00882 0.00226 0.10979 0.10742 0.21707 4.22589 R6 2.03057 -0.00097 -0.00216 0.00157 -0.00034 2.03024 R7 2.66136 -0.00021 0.00235 -0.00475 -0.00208 2.65928 R8 4.14166 0.01938 0.00000 0.00000 0.00000 4.14166 R9 3.92710 0.00365 0.11095 0.11946 0.23043 4.15753 R10 2.75659 -0.00175 0.00151 -0.00985 -0.00894 2.74765 R11 2.75570 -0.00151 0.00140 -0.00853 -0.00780 2.74790 R12 2.07351 -0.00002 -0.00227 -0.00102 -0.00329 2.07022 R13 2.07173 0.00009 0.00075 0.00010 0.00084 2.07258 R14 2.58235 -0.00012 0.00314 -0.00006 0.00302 2.58537 R15 2.70583 0.00084 -0.00574 0.00667 0.00083 2.70666 R16 2.05262 0.00017 0.00103 -0.00061 0.00041 2.05303 R17 2.06044 -0.00016 -0.00361 -0.00009 -0.00370 2.05674 R18 2.85722 -0.00050 0.00171 -0.00607 -0.00434 2.85288 R19 2.58060 -0.00014 0.00409 0.00030 0.00436 2.58496 R20 2.05987 -0.00017 -0.00329 -0.00053 -0.00381 2.05605 R21 2.85681 -0.00116 0.00304 -0.00752 -0.00442 2.85239 R22 2.05312 0.00003 0.00084 -0.00062 0.00022 2.05334 R23 2.09388 0.00080 0.00242 0.00196 0.00438 2.09826 R24 2.09989 -0.00174 -0.00549 -0.00698 -0.01249 2.08741 R25 2.91283 0.00055 0.00386 -0.00062 0.00312 2.91594 R26 2.09277 0.00059 0.00196 0.00169 0.00366 2.09643 R27 2.10193 -0.00017 -0.00984 -0.00715 -0.01716 2.08477 A1 2.32174 0.00003 0.00416 0.00908 0.01206 2.33380 A2 1.98454 -0.00057 -0.01359 -0.01917 -0.03293 1.95161 A3 1.91906 0.00033 -0.00068 -0.00114 -0.00333 1.91573 A4 1.88056 0.00141 -0.02910 -0.00150 -0.03101 1.84955 A5 2.31156 0.00093 0.00429 0.01374 0.01682 2.32838 A6 1.91851 -0.00015 -0.00322 0.00049 -0.00423 1.91428 A7 1.98546 -0.00059 -0.01506 -0.02161 -0.03702 1.94844 A8 1.89291 -0.00085 -0.03524 -0.01324 -0.04825 1.84466 A9 1.86236 -0.00003 0.00401 -0.00067 0.00052 1.86287 A10 1.86258 -0.00023 0.00302 0.00031 0.00026 1.86284 A11 1.86139 0.00006 -0.00206 -0.00100 -0.00628 1.85511 A12 1.88241 0.00014 -0.00142 0.00237 0.00193 1.88433 A13 1.89252 0.00011 -0.00118 -0.00026 -0.00101 1.89152 A14 1.88402 0.00021 -0.00192 0.00289 0.00194 1.88596 A15 1.89071 0.00012 -0.00169 0.00057 -0.00067 1.89003 A16 2.04485 -0.00059 0.00749 -0.00435 0.00310 2.04795 A17 2.06890 -0.00039 -0.00105 0.00172 0.00048 2.06938 A18 2.12480 -0.00021 0.00074 -0.00534 -0.00454 2.12026 A19 2.07063 0.00060 0.00171 0.00382 0.00559 2.07623 A20 2.10682 -0.00033 -0.00040 0.00225 0.00184 2.10865 A21 2.12050 0.00075 -0.00339 -0.00724 -0.01064 2.10986 A22 2.01011 -0.00037 0.00227 0.00384 0.00607 2.01618 A23 2.10861 -0.00026 -0.00019 0.00294 0.00274 2.11135 A24 2.12211 0.00031 -0.00427 -0.00651 -0.01079 2.11132 A25 2.00998 -0.00009 0.00260 0.00434 0.00692 2.01689 A26 2.06950 -0.00025 -0.00039 0.00185 0.00130 2.07080 A27 2.06998 0.00060 0.00117 0.00374 0.00496 2.07494 A28 2.12556 -0.00033 0.00052 -0.00596 -0.00538 2.12018 A29 1.88012 -0.00088 -0.00727 0.00452 -0.00274 1.87738 A30 1.90774 0.00076 0.01520 -0.00619 0.00890 1.91664 A31 1.97774 0.00036 -0.00325 0.00402 0.00052 1.97826 A32 1.86287 -0.00075 -0.00519 0.00124 -0.00394 1.85893 A33 1.90652 0.00073 -0.00351 0.00382 0.00035 1.90687 A34 1.92483 -0.00031 0.00371 -0.00723 -0.00340 1.92143 A35 1.76774 0.00169 -0.00932 -0.03019 -0.03997 1.72777 A36 1.97750 -0.00060 -0.00105 0.00394 0.00282 1.98033 A37 1.88523 -0.00069 -0.00508 -0.00150 -0.00662 1.87861 A38 1.89536 0.00241 0.00580 0.00904 0.01472 1.91009 A39 1.91139 0.00054 -0.00227 -0.00175 -0.00396 1.90743 A40 1.92286 -0.00084 0.00367 -0.00503 -0.00147 1.92139 A41 1.86796 -0.00084 -0.00115 -0.00511 -0.00616 1.86180 A42 1.77154 0.00419 -0.01117 -0.01292 -0.02462 1.74693 D1 -1.06098 0.00054 -0.04668 0.01986 -0.02708 -1.08806 D2 2.48419 0.00117 -0.00909 0.05922 0.04989 2.53408 D3 -0.01683 0.00089 -0.01129 0.00654 -0.00488 -0.02171 D4 -2.73611 0.00052 0.03799 0.03448 0.07333 -2.66278 D5 2.73222 0.00013 -0.04983 -0.03494 -0.08584 2.64637 D6 0.01294 -0.00024 -0.00054 -0.00699 -0.00763 0.00531 D7 2.84407 -0.00010 0.01624 0.00907 0.02648 2.87056 D8 0.01287 0.00040 0.04348 0.03578 0.07903 0.09190 D9 -0.51445 -0.00345 0.04146 -0.05632 -0.01569 -0.53014 D10 1.07617 -0.00094 0.03739 0.00769 0.04509 1.12126 D11 -2.50000 -0.00047 -0.01132 -0.01668 -0.02797 -2.52796 D12 -0.03320 -0.00003 -0.04264 -0.02481 -0.06709 -0.10028 D13 -2.83798 -0.00071 -0.00713 -0.01076 -0.01943 -2.85741 D14 0.54216 -0.00044 -0.00241 -0.02248 -0.02449 0.51766 D15 0.04000 0.00027 0.06768 0.04563 0.11271 0.15271 D16 2.05996 0.00062 0.06372 0.04963 0.11274 2.17270 D17 -1.99272 0.00005 0.07132 0.04562 0.11724 -1.87548 D18 -0.03252 -0.00041 -0.06800 -0.04971 -0.11709 -0.14961 D19 -2.05139 -0.00071 -0.06438 -0.05336 -0.11711 -2.16850 D20 2.00142 -0.00020 -0.07131 -0.05025 -0.12184 1.87958 D21 -2.94254 0.00000 0.00900 -0.00271 0.00635 -2.93619 D22 0.53489 -0.00014 0.01406 0.00065 0.01473 0.54962 D23 -0.01128 0.00007 0.01672 -0.00110 0.01562 0.00434 D24 -2.81703 -0.00007 0.02177 0.00226 0.02400 -2.79303 D25 -0.00642 -0.00007 -0.00006 0.00175 0.00167 -0.00475 D26 2.93539 0.00004 0.00686 -0.00095 0.00590 2.94129 D27 -2.94430 -0.00005 -0.00742 0.00130 -0.00615 -2.95045 D28 -0.00249 0.00007 -0.00050 -0.00140 -0.00191 -0.00440 D29 -0.50591 0.00042 -0.01077 -0.00392 -0.01469 -0.52060 D30 1.61472 0.00023 -0.01796 -0.00464 -0.02253 1.59220 D31 -2.64841 0.00014 -0.01895 -0.00672 -0.02566 -2.67407 D32 2.95411 0.00029 -0.00558 -0.00059 -0.00618 2.94793 D33 -1.20845 0.00010 -0.01277 -0.00131 -0.01401 -1.22246 D34 0.81160 0.00001 -0.01376 -0.00339 -0.01714 0.79446 D35 2.93989 0.00034 -0.00991 -0.00529 -0.01523 2.92466 D36 0.00475 0.00011 -0.01714 -0.00370 -0.02085 -0.01610 D37 -0.52570 0.00016 -0.01649 -0.00160 -0.01812 -0.54382 D38 2.82234 -0.00007 -0.02372 -0.00001 -0.02374 2.79861 D39 -1.60712 -0.00027 0.02919 -0.01147 0.01766 -1.58947 D40 2.65828 0.00069 0.03121 -0.01215 0.01917 2.67745 D41 0.50394 0.00027 0.01749 -0.00098 0.01653 0.52047 D42 1.22759 -0.00047 0.02257 -0.00808 0.01440 1.24200 D43 -0.79019 0.00049 0.02460 -0.00876 0.01591 -0.77427 D44 -2.94453 0.00007 0.01088 0.00241 0.01328 -2.93126 D45 -0.55749 -0.00215 -0.01217 0.01933 0.00685 -0.55064 D46 -2.58627 -0.00111 -0.00862 0.01650 0.00770 -2.57858 D47 1.62785 -0.00138 -0.00341 0.01512 0.01139 1.63925 D48 -0.00053 -0.00053 -0.00427 0.00358 -0.00073 -0.00126 D49 -2.10641 0.00037 0.00458 0.00410 0.00864 -2.09777 D50 2.12668 0.00156 0.00517 0.01434 0.01932 2.14600 D51 2.09557 -0.00090 -0.01824 0.01462 -0.00362 2.09195 D52 -0.01031 0.00000 -0.00939 0.01515 0.00575 -0.00457 D53 -2.06040 0.00119 -0.00880 0.02538 0.01643 -2.04398 D54 -2.14546 -0.00155 -0.02446 0.01420 -0.01016 -2.15562 D55 2.03185 -0.00065 -0.01561 0.01473 -0.00079 2.03106 D56 -0.01825 0.00053 -0.01502 0.02496 0.00989 -0.00835 D57 0.53790 0.00080 0.00245 -0.00276 -0.00001 0.53789 D58 -1.63728 0.00047 -0.00251 -0.01051 -0.01272 -1.65000 D59 2.56910 0.00078 -0.00114 -0.00261 -0.00359 2.56551 Item Value Threshold Converged? Maximum Force 0.002699 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.175082 0.001800 NO RMS Displacement 0.040221 0.001200 NO Predicted change in Energy=-8.765132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101949 -1.332089 -4.769650 2 1 0 -0.654073 -2.070087 -4.953670 3 6 0 0.105861 0.045338 -4.762104 4 1 0 -0.647111 0.786815 -4.955716 5 8 0 1.392829 0.517347 -5.080252 6 8 0 1.386559 -1.809590 -5.085843 7 6 0 2.258445 -0.648196 -5.159736 8 1 0 2.738472 -0.646047 -6.144481 9 1 0 2.913492 -0.653020 -4.280092 10 6 0 0.950534 0.056337 -2.200500 11 6 0 -0.138681 0.722473 -2.692055 12 6 0 -0.173858 -2.019590 -2.677537 13 6 0 0.932833 -1.375850 -2.195882 14 1 0 1.883880 0.571544 -1.991377 15 1 0 -0.095417 1.791668 -2.890852 16 1 0 -0.156112 -3.088482 -2.879854 17 1 0 1.854907 -1.911502 -1.987273 18 6 0 -1.545991 -1.402622 -2.555286 19 1 0 -1.989091 -1.757331 -1.600965 20 1 0 -2.198822 -1.778327 -3.363257 21 6 0 -1.525726 0.140267 -2.564484 22 1 0 -1.963074 0.518138 -1.617559 23 1 0 -2.161008 0.522690 -3.381338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072415 0.000000 3 C 1.377452 2.255929 0.000000 4 H 2.255097 2.856911 1.074356 0.000000 5 O 2.276677 3.301612 1.407231 2.061426 0.000000 6 O 1.406488 2.061432 2.277224 3.300616 2.326952 7 C 2.295725 3.247614 2.296241 3.247020 1.453995 8 H 3.051568 3.867206 3.052805 3.863732 2.072878 9 H 2.933525 3.897345 2.933058 3.899677 2.079045 10 C 3.041110 3.830977 2.697296 3.267611 2.949767 11 C 2.931813 3.630279 2.191670 2.320948 2.844484 12 C 2.219383 2.326787 2.947471 3.645542 3.829308 13 C 2.704915 3.256629 3.047811 3.845780 3.480716 14 H 3.810235 4.711114 3.333942 3.903788 3.128134 15 H 3.650574 4.413668 2.567443 2.361727 2.938068 16 H 2.592844 2.363432 3.665013 4.423597 4.499220 17 H 3.339191 3.888398 3.819433 4.727860 3.959715 18 C 2.761175 2.644480 3.113719 3.371006 4.324164 19 H 3.820188 3.622254 4.198956 4.419043 5.358822 20 H 2.733243 2.236245 3.254856 3.394656 4.595449 21 C 3.111256 3.369519 2.738726 2.628303 3.871595 22 H 4.198016 4.420637 3.793704 3.598227 4.822067 23 H 3.238609 3.386085 2.696864 2.200071 3.939047 6 7 8 9 10 6 O 0.000000 7 C 1.454126 0.000000 8 H 2.074179 1.095515 0.000000 9 H 2.078079 1.096760 1.872598 0.000000 10 C 3.463669 3.311205 4.386918 2.946369 0.000000 11 C 3.803672 3.703296 4.697883 3.705348 1.368120 12 C 2.877314 3.736058 4.731595 3.737302 2.408588 13 C 2.957342 3.327335 4.402769 2.964696 1.432304 14 H 3.936095 3.415635 4.411476 2.792467 1.086418 15 H 4.470268 4.079392 4.955752 4.118254 2.140554 16 H 2.980232 4.121037 5.000190 4.161083 3.402364 17 H 3.135421 3.438503 4.434460 2.821595 2.176177 18 C 3.894764 4.671836 5.640155 4.839818 2.913258 19 H 4.852021 5.651247 6.650439 5.694957 3.505742 20 H 3.977843 4.936777 5.778767 5.314382 3.825761 21 C 4.317476 4.655853 5.622994 4.824860 2.504276 22 H 5.354190 5.632813 6.629697 5.678168 3.007024 23 H 4.574942 4.905634 5.745068 5.285887 3.360589 11 12 13 14 15 11 C 0.000000 12 C 2.742328 0.000000 13 C 2.407757 1.367903 0.000000 14 H 2.145806 3.379213 2.176846 0.000000 15 H 1.088379 3.818029 3.401978 2.493065 0.000000 16 H 3.815620 1.088015 2.141665 4.283311 4.880540 17 H 3.377711 2.145701 1.086582 2.483218 4.281785 18 C 2.552500 1.509418 2.504886 3.997417 3.524239 19 H 3.280842 2.126701 3.006176 4.536076 4.224358 20 H 3.308882 2.151488 3.366306 4.906364 4.170413 21 C 1.509680 2.550552 2.911871 3.484231 2.208942 22 H 2.127135 3.280993 3.508266 3.865443 2.594474 23 H 2.145887 3.302618 3.818588 4.277324 2.473368 16 17 18 19 20 16 H 0.000000 17 H 2.495231 0.000000 18 C 2.208898 3.485355 0.000000 19 H 2.601410 3.866435 1.110353 0.000000 20 H 2.474440 4.282965 1.104609 1.774853 0.000000 21 C 3.521381 3.996450 1.543050 2.178062 2.184514 22 H 4.226845 4.540575 2.177754 2.275678 2.894269 23 H 4.160728 4.898600 2.183446 2.897892 2.301399 21 22 23 21 C 0.000000 22 H 1.109381 0.000000 23 H 1.103213 1.774856 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 -0.644861 0.681722 -0.954868 2 1 0 -0.250229 1.414916 -1.630713 3 6 0 -0.644429 -0.695631 -0.938314 4 1 0 -0.261252 -1.441896 -1.609511 5 8 0 -1.768708 -1.161437 -0.231688 6 8 0 -1.764528 1.165400 -0.254433 7 6 0 -2.425784 0.008666 0.327964 8 1 0 -3.467298 0.006138 -0.011734 9 1 0 -2.249033 0.019874 1.410330 10 6 0 0.609281 -0.693968 1.449910 11 6 0 1.012243 -1.367693 0.329433 12 6 0 1.051659 1.374163 0.297333 13 6 0 0.627270 0.738106 1.431566 14 1 0 0.109762 -1.203308 2.269275 15 1 0 0.837521 -2.437242 0.228896 16 1 0 0.895676 2.442505 0.162822 17 1 0 0.136953 1.279539 2.235991 18 6 0 2.092564 0.749931 -0.599992 19 1 0 3.087118 1.105121 -0.257084 20 1 0 1.966412 1.119478 -1.633279 21 6 0 2.069319 -0.792843 -0.582308 22 1 0 3.053350 -1.170208 -0.235889 23 1 0 1.923329 -1.181337 -1.604481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9524493 1.0691956 0.9801131 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.6363417005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.013611 -0.001065 0.004507 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.848858355010E-02 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9998 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 -0.001903630 0.004620953 -0.018452818 2 1 0.000393854 -0.000079427 0.000713245 3 6 -0.002079907 -0.004459745 -0.019411312 4 1 0.000711953 -0.000338138 0.000734498 5 8 0.002275740 0.001759879 0.000782431 6 8 0.001707308 -0.001797194 0.001044726 7 6 -0.000368722 0.000170430 0.000285982 8 1 0.000953070 -0.000077245 -0.000158122 9 1 0.001407415 0.000030378 -0.000141281 10 6 0.000753954 -0.000601514 0.000954500 11 6 -0.000583923 0.003536306 0.018560396 12 6 -0.000508369 -0.003026359 0.017507861 13 6 0.000297406 0.000144364 0.000416777 14 1 0.000108490 -0.000234581 -0.000294179 15 1 -0.000198777 0.000746770 0.000266981 16 1 -0.000186070 -0.000674951 0.000507058 17 1 0.000077123 0.000172579 -0.000283349 18 6 0.002150208 0.000349905 -0.001854768 19 1 -0.000365659 -0.000304042 -0.000308520 20 1 -0.002554470 -0.000252439 0.000640196 21 6 0.002067889 -0.000604546 -0.001794044 22 1 -0.000521910 0.000412659 0.000001198 23 1 -0.003632973 0.000505957 0.000282547 ------------------------------------------------------------------- Cartesian Forces: Max 0.019411312 RMS 0.004665742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017407309 RMS 0.002366449 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -6.67D-04 DEPred=-8.77D-04 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 2.0450D+00 1.4415D+00 Trust test= 7.61D-01 RLast= 4.80D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00460 0.00551 0.01377 0.01399 0.01782 Eigenvalues --- 0.01851 0.02045 0.02132 0.02177 0.02202 Eigenvalues --- 0.02435 0.02599 0.03719 0.03979 0.04009 Eigenvalues --- 0.04743 0.05204 0.05349 0.07086 0.07178 Eigenvalues --- 0.07619 0.07974 0.09611 0.10134 0.11417 Eigenvalues --- 0.11732 0.12719 0.13720 0.14733 0.15046 Eigenvalues --- 0.15662 0.15815 0.16132 0.17399 0.18715 Eigenvalues --- 0.20232 0.22591 0.23348 0.25161 0.29292 Eigenvalues --- 0.31472 0.32879 0.33237 0.33739 0.34223 Eigenvalues --- 0.34395 0.34468 0.34776 0.34960 0.35068 Eigenvalues --- 0.35095 0.35120 0.35352 0.36178 0.38085 Eigenvalues --- 0.39866 0.43751 0.45039 0.51414 0.52496 Eigenvalues --- 0.581001000.000001000.000001000.000001000.00000 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: 8 7 6 RFO step: Lambda=-2.62356308D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59652 0.85466 -0.45118 Iteration 1 RMS(Cart)= 0.02570156 RMS(Int)= 0.00041266 Iteration 2 RMS(Cart)= 0.00052580 RMS(Int)= 0.00030542 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00030542 Iteration 1 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02657 -0.00084 -0.00183 -0.00028 -0.00215 2.02442 R2 2.60301 0.00168 0.00592 -0.00355 0.00269 2.60570 R3 2.65788 0.00257 0.00258 0.00136 0.00402 2.66190 R4 4.19403 0.01678 0.00000 0.00000 0.00000 4.19402 R5 4.22589 0.00020 -0.01569 0.03611 0.02038 4.24627 R6 2.03024 -0.00113 -0.00128 -0.00229 -0.00356 2.02668 R7 2.65928 0.00305 0.00238 0.00278 0.00530 2.66458 R8 4.14166 0.01741 0.00000 0.00000 0.00000 4.14166 R9 4.15753 0.00077 -0.02032 0.04652 0.02625 4.18378 R10 2.74765 0.00125 0.00460 -0.00266 0.00168 2.74933 R11 2.74790 0.00144 0.00406 -0.00161 0.00216 2.75006 R12 2.07022 0.00056 -0.00016 0.00077 0.00061 2.07083 R13 2.07258 0.00073 0.00015 0.00149 0.00164 2.07421 R14 2.58537 0.00058 0.00084 -0.00002 0.00077 2.58615 R15 2.70666 -0.00149 -0.00410 0.00187 -0.00232 2.70434 R16 2.05303 -0.00007 0.00051 -0.00012 0.00039 2.05342 R17 2.05674 0.00068 -0.00087 0.00159 0.00072 2.05746 R18 2.85288 0.00152 0.00287 -0.00142 0.00149 2.85437 R19 2.58496 -0.00019 0.00092 -0.00107 -0.00020 2.58476 R20 2.05605 0.00057 -0.00061 0.00113 0.00052 2.05657 R21 2.85239 0.00120 0.00378 -0.00295 0.00086 2.85325 R22 2.05334 -0.00007 0.00046 -0.00016 0.00030 2.05364 R23 2.09826 -0.00002 -0.00018 0.00082 0.00064 2.09890 R24 2.08741 0.00218 0.00144 -0.00266 -0.00120 2.08620 R25 2.91594 -0.00035 0.00127 -0.00386 -0.00247 2.91347 R26 2.09643 0.00035 -0.00019 0.00142 0.00123 2.09766 R27 2.08477 0.00312 0.00048 -0.00058 -0.00010 2.08467 A1 2.33380 0.00059 -0.00214 0.00726 0.00436 2.33816 A2 1.95161 0.00025 0.00439 -0.00057 0.00387 1.95548 A3 1.91573 -0.00031 0.00090 -0.00074 -0.00041 1.91532 A4 1.84955 -0.00094 -0.00655 -0.00732 -0.01411 1.83544 A5 2.32838 0.00042 -0.00398 0.00817 0.00315 2.33154 A6 1.91428 -0.00034 -0.00040 0.00021 -0.00094 1.91334 A7 1.94844 0.00048 0.00507 -0.00051 0.00445 1.95289 A8 1.84466 -0.00079 -0.00361 -0.01398 -0.01760 1.82706 A9 1.86287 0.00035 0.00242 -0.00096 0.00011 1.86299 A10 1.86284 0.00048 0.00188 -0.00012 0.00031 1.86314 A11 1.85511 -0.00012 0.00119 -0.00004 -0.00037 1.85474 A12 1.88433 0.00038 -0.00171 0.00313 0.00185 1.88618 A13 1.89152 0.00024 -0.00037 0.00221 0.00207 1.89358 A14 1.88596 0.00025 -0.00204 0.00260 0.00095 1.88691 A15 1.89003 0.00031 -0.00083 0.00347 0.00290 1.89294 A16 2.04795 -0.00100 0.00365 -0.01054 -0.00691 2.04104 A17 2.06938 -0.00050 -0.00088 -0.00222 -0.00319 2.06619 A18 2.12026 0.00040 0.00232 -0.00154 0.00079 2.12105 A19 2.07623 0.00006 -0.00114 0.00286 0.00174 2.07797 A20 2.10865 -0.00052 -0.00100 -0.00227 -0.00334 2.10531 A21 2.10986 0.00131 0.00207 0.00207 0.00416 2.11403 A22 2.01618 -0.00079 -0.00096 -0.00312 -0.00412 2.01206 A23 2.11135 -0.00068 -0.00123 -0.00247 -0.00378 2.10757 A24 2.11132 0.00136 0.00156 0.00169 0.00325 2.11457 A25 2.01689 -0.00074 -0.00109 -0.00249 -0.00364 2.01325 A26 2.07080 -0.00038 -0.00078 -0.00217 -0.00304 2.06776 A27 2.07494 0.00009 -0.00124 0.00343 0.00223 2.07717 A28 2.12018 0.00029 0.00251 -0.00171 0.00082 2.12100 A29 1.87738 -0.00078 -0.00366 -0.00128 -0.00490 1.87247 A30 1.91664 0.00248 0.00636 0.01125 0.01740 1.93404 A31 1.97826 -0.00055 -0.00234 0.00056 -0.00195 1.97631 A32 1.85893 -0.00109 -0.00181 -0.01026 -0.01206 1.84687 A33 1.90687 0.00054 -0.00244 -0.00081 -0.00335 1.90352 A34 1.92143 -0.00065 0.00380 -0.00031 0.00364 1.92506 A35 1.72777 0.00286 0.01002 -0.01850 -0.00857 1.71920 A36 1.98033 -0.00098 -0.00183 -0.00171 -0.00364 1.97669 A37 1.87861 -0.00073 -0.00066 -0.00333 -0.00395 1.87466 A38 1.91009 0.00284 -0.00214 0.01956 0.01715 1.92724 A39 1.90743 0.00064 0.00011 -0.00304 -0.00305 1.90438 A40 1.92139 -0.00071 0.00300 0.00035 0.00359 1.92499 A41 1.86180 -0.00109 0.00173 -0.01278 -0.01104 1.85076 A42 1.74693 0.00268 0.00262 -0.01313 -0.01060 1.73633 D1 -1.08806 -0.00018 -0.01964 -0.00280 -0.02250 -1.11056 D2 2.53408 -0.00155 -0.02608 -0.01853 -0.04465 2.48943 D3 -0.02171 0.00011 -0.00542 0.00253 -0.00295 -0.02466 D4 -2.66278 -0.00139 -0.00471 -0.01678 -0.02123 -2.68401 D5 2.64637 0.00156 0.00201 0.01801 0.01966 2.66603 D6 0.00531 0.00006 0.00272 -0.00130 0.00137 0.00668 D7 2.87056 0.00101 -0.00005 0.02091 0.02101 2.89157 D8 0.09190 -0.00024 -0.00342 0.00671 0.00327 0.09517 D9 -0.53014 -0.00142 0.03348 -0.01441 0.01836 -0.51179 D10 1.12126 0.00001 0.00629 0.00599 0.01237 1.13363 D11 -2.52796 0.00136 0.00387 0.02578 0.02984 -2.49813 D12 -0.10028 0.00014 -0.00085 -0.00469 -0.00545 -0.10573 D13 -2.85741 -0.00106 0.00317 -0.02218 -0.01948 -2.87689 D14 0.51766 0.00113 0.00830 -0.00799 0.00098 0.51864 D15 0.15271 -0.00028 -0.00116 0.00859 0.00728 0.15999 D16 2.17270 0.00013 -0.00376 0.01307 0.00908 2.18178 D17 -1.87548 -0.00070 -0.00060 0.00349 0.00308 -1.87240 D18 -0.14961 0.00030 0.00271 -0.00944 -0.00650 -0.15611 D19 -2.16850 -0.00020 0.00510 -0.01429 -0.00891 -2.17741 D20 1.87958 0.00067 0.00246 -0.00520 -0.00287 1.87672 D21 -2.93619 -0.00014 0.00333 -0.00902 -0.00572 -2.94191 D22 0.54962 0.00002 0.00326 0.00301 0.00624 0.55586 D23 0.00434 -0.00034 0.00465 -0.01389 -0.00925 -0.00491 D24 -2.79303 -0.00017 0.00458 -0.00185 0.00271 -2.79033 D25 -0.00475 -0.00009 -0.00071 -0.00170 -0.00241 -0.00717 D26 2.94129 -0.00009 0.00211 -0.00441 -0.00227 2.93902 D27 -2.95045 0.00006 -0.00238 0.00353 0.00112 -2.94932 D28 -0.00440 0.00006 0.00044 0.00082 0.00127 -0.00313 D29 -0.52060 0.00018 -0.00112 -0.00151 -0.00257 -0.52317 D30 1.59220 -0.00014 -0.00267 -0.00875 -0.01140 1.58079 D31 -2.67407 -0.00034 -0.00206 -0.01547 -0.01771 -2.69178 D32 2.94793 0.00032 -0.00116 0.00983 0.00875 2.95668 D33 -1.22246 -0.00001 -0.00271 0.00259 -0.00008 -1.22255 D34 0.79446 -0.00021 -0.00209 -0.00413 -0.00640 0.78806 D35 2.92466 0.00042 -0.00035 0.01134 0.01101 2.93568 D36 -0.01610 0.00045 -0.00282 0.01353 0.01072 -0.00538 D37 -0.54382 0.00007 -0.00349 -0.00103 -0.00448 -0.54830 D38 2.79861 0.00010 -0.00596 0.00115 -0.00478 2.79383 D39 -1.58947 0.00024 0.01199 0.00494 0.01687 -1.57260 D40 2.67745 0.00066 0.01271 0.01191 0.02483 2.70228 D41 0.52047 0.00003 0.00478 0.00339 0.00809 0.52856 D42 1.24200 -0.00010 0.00897 -0.00686 0.00205 1.24404 D43 -0.77427 0.00032 0.00969 0.00012 0.01001 -0.76426 D44 -2.93126 -0.00031 0.00177 -0.00840 -0.00673 -2.93798 D45 -0.55064 -0.00099 -0.01073 -0.00278 -0.01381 -0.56445 D46 -2.57858 -0.00074 -0.00875 -0.00137 -0.01011 -2.58869 D47 1.63925 -0.00041 -0.00683 0.00566 -0.00115 1.63810 D48 -0.00126 -0.00011 -0.00250 -0.00168 -0.00419 -0.00545 D49 -2.09777 0.00101 -0.00049 0.00582 0.00531 -2.09246 D50 2.14600 0.00237 -0.00441 0.02289 0.01839 2.16439 D51 2.09195 -0.00108 -0.01048 -0.00350 -0.01398 2.07797 D52 -0.00457 0.00004 -0.00847 0.00400 -0.00448 -0.00904 D53 -2.04398 0.00139 -0.01239 0.02107 0.00860 -2.03537 D54 -2.15562 -0.00245 -0.01192 -0.01657 -0.02842 -2.18403 D55 2.03106 -0.00133 -0.00990 -0.00906 -0.01892 2.01214 D56 -0.00835 0.00002 -0.01383 0.00800 -0.00584 -0.01419 D57 0.53789 0.00087 0.00161 0.00318 0.00491 0.54280 D58 -1.65000 0.00062 0.00349 -0.00856 -0.00521 -1.65521 D59 2.56551 0.00087 0.00070 0.00228 0.00287 2.56838 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.120128 0.001800 NO RMS Displacement 0.026014 0.001200 NO Predicted change in Energy=-3.882330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069650 -1.329799 -4.792778 2 1 0 -0.684732 -2.066368 -4.982539 3 6 0 0.079684 0.048985 -4.780336 4 1 0 -0.664734 0.795646 -4.976633 5 8 0 1.379834 0.515715 -5.063137 6 8 0 1.362554 -1.812444 -5.075002 7 6 0 2.242869 -0.654357 -5.115993 8 1 0 2.758878 -0.652729 -6.082735 9 1 0 2.871870 -0.663974 -4.216524 10 6 0 0.965336 0.058946 -2.211705 11 6 0 -0.127178 0.719847 -2.704144 12 6 0 -0.155875 -2.013746 -2.693490 13 6 0 0.951345 -1.372061 -2.210608 14 1 0 1.897096 0.577801 -2.003465 15 1 0 -0.087721 1.790917 -2.895602 16 1 0 -0.137746 -3.084183 -2.888957 17 1 0 1.873951 -1.908028 -2.004352 18 6 0 -1.530825 -1.403301 -2.564704 19 1 0 -1.959399 -1.755374 -1.602413 20 1 0 -2.204611 -1.784703 -3.351660 21 6 0 -1.515217 0.138329 -2.574941 22 1 0 -1.944716 0.512490 -1.622203 23 1 0 -2.169516 0.522275 -3.375842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071277 0.000000 3 C 1.378877 2.258304 0.000000 4 H 2.256245 2.862090 1.072470 0.000000 5 O 2.279386 3.306974 1.410037 2.065455 0.000000 6 O 1.408615 2.065043 2.279803 3.304801 2.328253 7 C 2.298603 3.253065 2.299288 3.252090 1.454885 8 H 3.058490 3.881656 3.060511 3.878450 2.075236 9 H 2.937317 3.899090 2.936409 3.900747 2.081968 10 C 3.064769 3.862280 2.717047 3.293127 2.917381 11 C 2.932948 3.642107 2.191671 2.336433 2.806706 12 C 2.219382 2.349937 2.943684 3.655730 3.791016 13 C 2.728878 3.292781 3.063114 3.868017 3.447349 14 H 3.841714 4.746825 3.360603 3.930669 3.103709 15 H 3.655532 4.426102 2.571882 2.377856 2.911712 16 H 2.597193 2.391281 3.666242 4.437249 4.470947 17 H 3.371227 3.929571 3.841273 4.752812 3.933808 18 C 2.744310 2.646027 3.100306 3.376815 4.289140 19 H 3.804810 3.625844 4.184825 4.423711 5.318358 20 H 2.730572 2.247028 3.259069 3.416132 4.590133 21 C 3.096127 3.368519 2.723134 2.631256 3.835995 22 H 4.183807 4.419267 3.779793 3.601489 4.784628 23 H 3.232916 3.389267 2.693604 2.213962 3.929999 6 7 8 9 10 6 O 0.000000 7 C 1.455267 0.000000 8 H 2.076099 1.095836 0.000000 9 H 2.081827 1.097625 1.869662 0.000000 10 C 3.443596 3.252043 4.325291 2.859507 0.000000 11 C 3.775284 3.650011 4.650609 3.632704 1.368530 12 C 2.831563 3.670210 4.672808 3.648117 2.405261 13 C 2.927077 3.259509 4.333356 2.865921 1.431076 14 H 3.928530 3.365354 4.347104 2.718422 1.086624 15 H 4.453908 4.042419 4.922637 4.065772 2.139245 16 H 2.940580 4.065843 4.950012 4.083826 3.399223 17 H 3.114410 3.374923 4.357990 2.727126 2.176594 18 C 3.852354 4.616358 5.598344 4.760130 2.914378 19 H 4.805986 5.587177 6.599337 5.600526 3.495292 20 H 3.961735 4.916364 5.777228 5.270170 3.840196 21 C 4.282217 4.605269 5.585542 4.752369 2.508263 22 H 5.316500 5.577093 6.586188 5.595897 3.003601 23 H 4.562189 4.886894 5.744299 5.246856 3.375972 11 12 13 14 15 11 C 0.000000 12 C 2.733764 0.000000 13 C 2.404760 1.367797 0.000000 14 H 2.146815 3.377416 2.176997 0.000000 15 H 1.088763 3.810637 3.399015 2.491397 0.000000 16 H 3.808532 1.088288 2.139541 4.281916 4.875361 17 H 3.376382 2.146225 1.086740 2.485936 4.280733 18 C 2.549005 1.509873 2.507495 3.998800 3.520664 19 H 3.270713 2.123653 2.998209 4.525163 4.213276 20 H 3.317797 2.164017 3.381173 4.921693 4.180224 21 C 1.510466 2.548193 2.915123 3.487635 2.207174 22 H 2.125332 3.275587 3.504985 3.861236 2.589276 23 H 2.159018 3.309343 3.832238 4.292300 2.484745 16 17 18 19 20 16 H 0.000000 17 H 2.492547 0.000000 18 C 2.207074 3.487298 0.000000 19 H 2.596025 3.857386 1.110691 0.000000 20 H 2.484889 4.297106 1.103972 1.766594 0.000000 21 C 3.518609 3.999950 1.541742 2.174676 2.185545 22 H 4.219699 4.537307 2.174826 2.267998 2.887155 23 H 4.167935 4.912940 2.184882 2.894284 2.307371 21 22 23 21 C 0.000000 22 H 1.110034 0.000000 23 H 1.103161 1.768016 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 -0.638234 0.683584 -0.988764 2 1 0 -0.248813 1.420153 -1.662152 3 6 0 -0.635521 -0.695194 -0.972442 4 1 0 -0.256883 -1.441860 -1.642752 5 8 0 -1.744367 -1.162315 -0.237281 6 8 0 -1.742158 1.165839 -0.258711 7 6 0 -2.384569 0.007583 0.344244 8 1 0 -3.437399 0.005254 0.040269 9 1 0 -2.178181 0.017674 1.422243 10 6 0 0.588678 -0.703654 1.453174 11 6 0 0.997609 -1.364694 0.326819 12 6 0 1.023691 1.368910 0.312769 13 6 0 0.598400 0.727355 1.443435 14 1 0 0.088727 -1.222526 2.266545 15 1 0 0.833448 -2.435893 0.221993 16 1 0 0.870300 2.439219 0.189149 17 1 0 0.102805 1.263305 2.248511 18 6 0 2.074875 0.758770 -0.583031 19 1 0 3.063361 1.111528 -0.219586 20 1 0 1.980152 1.139777 -1.614833 21 6 0 2.057536 -0.782868 -0.578467 22 1 0 3.040233 -1.156351 -0.222106 23 1 0 1.939667 -1.167221 -1.605767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9371801 1.0849394 0.9983601 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3072989783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002697 0.002165 -0.000995 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.874556295730E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9998 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 0.001290114 0.006491822 -0.016591272 2 1 0.000256003 -0.000126384 0.000649321 3 6 0.001267658 -0.006377659 -0.018304858 4 1 0.000394598 0.000020417 0.000478786 5 8 0.001175711 0.000384661 0.000126672 6 8 0.001041186 -0.000487673 0.000227610 7 6 -0.000976911 0.000139897 -0.000317961 8 1 0.000418014 -0.000038178 -0.000142085 9 1 0.000809087 -0.000033061 -0.000346680 10 6 0.000172229 -0.000006384 -0.000097706 11 6 -0.002337936 0.004844371 0.018196453 12 6 -0.002524429 -0.004643628 0.016979739 13 6 0.000037413 -0.000203065 -0.000038023 14 1 -0.000134990 -0.000192656 -0.000186908 15 1 -0.000075040 0.000617982 -0.000179579 16 1 -0.000093732 -0.000602294 -0.000139166 17 1 -0.000106225 0.000178459 -0.000222516 18 6 0.001699956 0.000063908 -0.000053288 19 1 -0.000415609 -0.000430839 0.000166644 20 1 -0.001225056 -0.000420706 -0.000132204 21 6 0.001932181 -0.000223380 -0.000122297 22 1 -0.000470390 0.000496125 0.000237603 23 1 -0.002133829 0.000548263 -0.000188285 ------------------------------------------------------------------- Cartesian Forces: Max 0.018304858 RMS 0.004494509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017247561 RMS 0.002220590 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.57D-04 DEPred=-3.88D-04 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.4243D+00 3.4651D-01 Trust test= 6.62D-01 RLast= 1.16D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00478 0.00648 0.01382 0.01405 0.01776 Eigenvalues --- 0.01851 0.02048 0.02118 0.02170 0.02205 Eigenvalues --- 0.02447 0.02812 0.03698 0.03954 0.04208 Eigenvalues --- 0.04555 0.05126 0.05258 0.07062 0.07145 Eigenvalues --- 0.07669 0.07971 0.09923 0.11422 0.11728 Eigenvalues --- 0.11943 0.12570 0.13826 0.14714 0.15095 Eigenvalues --- 0.15651 0.15816 0.16186 0.18500 0.18621 Eigenvalues --- 0.20187 0.22564 0.23358 0.25195 0.29307 Eigenvalues --- 0.32010 0.32899 0.33232 0.33714 0.34070 Eigenvalues --- 0.34405 0.34473 0.34699 0.34962 0.35078 Eigenvalues --- 0.35099 0.35147 0.35964 0.36138 0.38078 Eigenvalues --- 0.39864 0.43491 0.45034 0.51569 0.52402 Eigenvalues --- 0.581181000.000001000.000001000.000001000.00000 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: 9 8 7 6 RFO step: Lambda=-7.93321299D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87227 0.16506 -0.11899 0.08166 Iteration 1 RMS(Cart)= 0.01503575 RMS(Int)= 0.00012722 Iteration 2 RMS(Cart)= 0.00014496 RMS(Int)= 0.00006594 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006594 Iteration 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02442 0.00052 0.00058 0.00033 0.00092 2.02534 R2 2.60570 -0.00084 -0.00131 0.00331 0.00191 2.60761 R3 2.66190 0.00118 -0.00087 0.00525 0.00436 2.66626 R4 4.19402 0.01656 0.00000 0.00000 0.00000 4.19402 R5 4.24627 0.00128 -0.00751 0.01747 0.00998 4.25625 R6 2.02668 0.00037 0.00070 -0.00078 -0.00010 2.02657 R7 2.66458 0.00131 -0.00103 0.00598 0.00492 2.66950 R8 4.14166 0.01725 0.00000 0.00000 0.00000 4.14166 R9 4.18378 0.00189 -0.00790 0.02832 0.02042 4.20420 R10 2.74933 0.00025 -0.00073 0.00124 0.00057 2.74990 R11 2.75006 0.00030 -0.00073 0.00153 0.00086 2.75091 R12 2.07083 0.00032 0.00007 0.00123 0.00130 2.07213 R13 2.07421 0.00018 -0.00027 0.00126 0.00099 2.07520 R14 2.58615 0.00002 -0.00036 0.00083 0.00049 2.58664 R15 2.70434 -0.00001 0.00101 -0.00243 -0.00140 2.70294 R16 2.05342 -0.00024 -0.00016 -0.00027 -0.00042 2.05300 R17 2.05746 0.00064 0.00020 0.00172 0.00192 2.05938 R18 2.85437 -0.00076 -0.00055 0.00000 -0.00056 2.85380 R19 2.58476 -0.00017 -0.00030 0.00027 -0.00003 2.58474 R20 2.05657 0.00062 0.00018 0.00158 0.00176 2.05833 R21 2.85325 -0.00097 -0.00064 -0.00035 -0.00100 2.85224 R22 2.05364 -0.00022 -0.00013 -0.00027 -0.00040 2.05324 R23 2.09890 0.00044 -0.00021 0.00204 0.00184 2.10074 R24 2.08620 0.00088 0.00034 0.00072 0.00106 2.08727 R25 2.91347 0.00075 -0.00003 0.00038 0.00034 2.91381 R26 2.09766 0.00055 -0.00025 0.00267 0.00242 2.10008 R27 2.08467 0.00178 0.00054 0.00171 0.00227 2.08694 A1 2.33816 -0.00039 -0.00060 0.00476 0.00431 2.34246 A2 1.95548 0.00026 -0.00011 -0.00348 -0.00359 1.95189 A3 1.91532 0.00013 0.00001 -0.00077 -0.00063 1.91468 A4 1.83544 0.00208 0.00409 0.00591 0.01000 1.84544 A5 2.33154 -0.00023 -0.00028 0.00359 0.00348 2.33502 A6 1.91334 0.00001 0.00034 -0.00121 -0.00071 1.91263 A7 1.95289 0.00032 -0.00017 -0.00191 -0.00204 1.95085 A8 1.82706 0.00172 0.00462 0.00349 0.00806 1.83512 A9 1.86299 0.00000 -0.00047 0.00210 0.00191 1.86490 A10 1.86314 -0.00003 -0.00039 0.00211 0.00202 1.86517 A11 1.85474 -0.00005 0.00006 -0.00004 0.00033 1.85507 A12 1.88618 0.00020 0.00000 0.00194 0.00185 1.88803 A13 1.89358 0.00019 -0.00016 0.00303 0.00282 1.89640 A14 1.88691 0.00015 0.00018 0.00089 0.00098 1.88789 A15 1.89294 0.00013 -0.00020 0.00299 0.00274 1.89567 A16 2.04104 -0.00058 0.00011 -0.00819 -0.00807 2.03297 A17 2.06619 -0.00002 0.00055 -0.00180 -0.00122 2.06496 A18 2.12105 0.00006 -0.00036 0.00106 0.00069 2.12174 A19 2.07797 -0.00007 -0.00022 0.00026 0.00003 2.07800 A20 2.10531 0.00009 0.00054 -0.00166 -0.00110 2.10421 A21 2.11403 0.00016 -0.00053 0.00539 0.00486 2.11889 A22 2.01206 -0.00017 0.00048 -0.00346 -0.00297 2.00909 A23 2.10757 0.00006 0.00061 -0.00180 -0.00117 2.10640 A24 2.11457 0.00009 -0.00031 0.00509 0.00477 2.11934 A25 2.01325 -0.00012 0.00042 -0.00338 -0.00296 2.01030 A26 2.06776 -0.00002 0.00048 -0.00209 -0.00160 2.06616 A27 2.07717 -0.00005 -0.00024 0.00047 0.00022 2.07739 A28 2.12100 0.00005 -0.00037 0.00106 0.00068 2.12168 A29 1.87247 -0.00045 0.00139 -0.00036 0.00101 1.87348 A30 1.93404 0.00026 -0.00369 0.00659 0.00296 1.93700 A31 1.97631 0.00012 0.00065 -0.00139 -0.00069 1.97561 A32 1.84687 -0.00030 0.00201 -0.00866 -0.00665 1.84022 A33 1.90352 0.00047 0.00086 0.00311 0.00399 1.90752 A34 1.92506 -0.00013 -0.00103 0.00014 -0.00094 1.92413 A35 1.71920 0.00220 0.00071 -0.01233 -0.01158 1.70762 A36 1.97669 -0.00021 0.00070 -0.00280 -0.00210 1.97459 A37 1.87466 -0.00043 0.00086 -0.00030 0.00056 1.87522 A38 1.92724 0.00078 -0.00233 0.00801 0.00574 1.93298 A39 1.90438 0.00052 0.00051 0.00289 0.00343 1.90781 A40 1.92499 -0.00033 -0.00095 0.00086 -0.00013 1.92486 A41 1.85076 -0.00034 0.00132 -0.00922 -0.00791 1.84285 A42 1.73633 0.00256 0.00176 -0.01250 -0.01067 1.72566 D1 -1.11056 0.00149 0.00740 0.00845 0.01593 -1.09463 D2 2.48943 0.00143 0.00864 0.00767 0.01636 2.50580 D3 -0.02466 0.00027 0.00153 0.00121 0.00275 -0.02190 D4 -2.68401 -0.00011 0.00095 0.00080 0.00166 -2.68235 D5 2.66603 0.00036 0.00019 0.00142 0.00173 2.66776 D6 0.00668 -0.00003 -0.00040 0.00102 0.00064 0.00732 D7 2.89157 -0.00030 -0.00362 -0.00572 -0.00939 2.88217 D8 0.09517 -0.00019 -0.00262 -0.00804 -0.01065 0.08452 D9 -0.51179 -0.00125 -0.00784 -0.00769 -0.01536 -0.52714 D10 1.13363 -0.00168 -0.00433 -0.01147 -0.01584 1.11779 D11 -2.49813 -0.00136 -0.00351 -0.01087 -0.01443 -2.51255 D12 -0.10573 0.00023 0.00325 0.00641 0.00962 -0.09611 D13 -2.87689 0.00008 0.00261 0.00448 0.00721 -2.86968 D14 0.51864 0.00039 -0.00075 0.00465 0.00377 0.52241 D15 0.15999 -0.00035 -0.00474 -0.01107 -0.01577 0.14422 D16 2.18178 -0.00011 -0.00450 -0.00913 -0.01358 2.16821 D17 -1.87240 -0.00057 -0.00447 -0.01602 -0.02053 -1.89293 D18 -0.15611 0.00034 0.00452 0.01167 0.01613 -0.13997 D19 -2.17741 0.00006 0.00440 0.00901 0.01335 -2.16406 D20 1.87672 0.00059 0.00427 0.01664 0.02094 1.89766 D21 -2.94191 0.00014 -0.00010 -0.00153 -0.00163 -2.94354 D22 0.55586 -0.00011 -0.00191 -0.00176 -0.00367 0.55219 D23 -0.00491 0.00002 -0.00022 -0.00421 -0.00442 -0.00933 D24 -2.79033 -0.00023 -0.00203 -0.00444 -0.00646 -2.79679 D25 -0.00717 -0.00003 0.00038 0.00033 0.00071 -0.00645 D26 2.93902 -0.00009 -0.00030 -0.00273 -0.00304 2.93598 D27 -2.94932 0.00007 0.00051 0.00283 0.00335 -2.94597 D28 -0.00313 0.00001 -0.00017 -0.00023 -0.00041 -0.00354 D29 -0.52317 0.00022 0.00106 0.00145 0.00249 -0.52068 D30 1.58079 0.00045 0.00274 0.00314 0.00587 1.58666 D31 -2.69178 0.00022 0.00355 -0.00380 -0.00022 -2.69201 D32 2.95668 -0.00006 -0.00069 0.00100 0.00030 2.95698 D33 -1.22255 0.00017 0.00100 0.00269 0.00368 -1.21887 D34 0.78806 -0.00006 0.00181 -0.00425 -0.00241 0.78565 D35 2.93568 0.00002 -0.00080 0.00266 0.00185 2.93752 D36 -0.00538 0.00008 -0.00012 0.00589 0.00577 0.00038 D37 -0.54830 0.00013 0.00185 0.00168 0.00352 -0.54478 D38 2.79383 0.00020 0.00254 0.00491 0.00744 2.80127 D39 -1.57260 -0.00037 -0.00495 -0.00440 -0.00935 -1.58195 D40 2.70228 0.00011 -0.00616 0.00267 -0.00354 2.69874 D41 0.52856 -0.00001 -0.00249 -0.00162 -0.00410 0.52446 D42 1.24404 -0.00023 -0.00240 -0.00514 -0.00753 1.23651 D43 -0.76426 0.00025 -0.00360 0.00193 -0.00173 -0.76599 D44 -2.93798 0.00012 0.00007 -0.00236 -0.00228 -2.94026 D45 -0.56445 -0.00138 0.00346 0.00160 0.00509 -0.55936 D46 -2.58869 -0.00081 0.00260 0.00358 0.00616 -2.58253 D47 1.63810 -0.00113 0.00098 0.00475 0.00567 1.64377 D48 -0.00545 -0.00014 0.00101 0.00021 0.00123 -0.00422 D49 -2.09246 0.00018 -0.00090 0.00039 -0.00050 -2.09296 D50 2.16439 0.00047 -0.00224 0.00935 0.00714 2.17153 D51 2.07797 -0.00030 0.00381 0.00100 0.00481 2.08278 D52 -0.00904 0.00001 0.00190 0.00118 0.00308 -0.00596 D53 -2.03537 0.00031 0.00056 0.01014 0.01071 -2.02466 D54 -2.18403 -0.00047 0.00615 -0.00756 -0.00143 -2.18546 D55 2.01214 -0.00016 0.00424 -0.00739 -0.00316 2.00898 D56 -0.01419 0.00014 0.00290 0.00157 0.00447 -0.00972 D57 0.54280 0.00116 -0.00092 -0.00282 -0.00375 0.53905 D58 -1.65521 0.00111 0.00049 -0.00565 -0.00513 -1.66034 D59 2.56838 0.00086 -0.00037 -0.00427 -0.00462 2.56376 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.072680 0.001800 NO RMS Displacement 0.015005 0.001200 NO Predicted change in Energy=-1.030376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083347 -1.328519 -4.781414 2 1 0 -0.667885 -2.070984 -4.963264 3 6 0 0.090888 0.051335 -4.775193 4 1 0 -0.653934 0.798378 -4.968175 5 8 0 1.390895 0.519113 -5.069672 6 8 0 1.377771 -1.809994 -5.070114 7 6 0 2.254749 -0.649998 -5.136778 8 1 0 2.751451 -0.652627 -6.114349 9 1 0 2.909238 -0.654247 -4.254984 10 6 0 0.960445 0.055086 -2.207301 11 6 0 -0.133111 0.715604 -2.698659 12 6 0 -0.165377 -2.013914 -2.685221 13 6 0 0.944385 -1.375157 -2.204337 14 1 0 1.893733 0.572766 -2.004217 15 1 0 -0.093003 1.787617 -2.890489 16 1 0 -0.149947 -3.085795 -2.878177 17 1 0 1.866969 -1.912319 -2.002259 18 6 0 -1.540179 -1.403244 -2.562268 19 1 0 -1.976250 -1.758984 -1.603578 20 1 0 -2.213810 -1.783506 -3.350697 21 6 0 -1.523018 0.138547 -2.573081 22 1 0 -1.956424 0.517548 -1.622536 23 1 0 -2.180132 0.523179 -3.373001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071762 0.000000 3 C 1.379888 2.261713 0.000000 4 H 2.258794 2.869400 1.072415 0.000000 5 O 2.281779 3.310362 1.412641 2.066305 0.000000 6 O 1.410921 2.065004 2.282015 3.307842 2.329144 7 C 2.302533 3.254396 2.303238 3.253714 1.455186 8 H 3.058157 3.876673 3.060637 3.875020 2.077363 9 H 2.952530 3.912111 2.951536 3.913433 2.084671 10 C 3.051183 3.842780 2.711128 3.283463 2.931514 11 C 2.926288 3.630357 2.191671 2.329981 2.825403 12 C 2.219382 2.333506 2.949391 3.655072 3.811012 13 C 2.717515 3.270362 3.061477 3.862341 3.463780 14 H 3.821675 4.723056 3.346707 3.914915 3.106885 15 H 3.649246 4.417656 2.569163 2.368547 2.925729 16 H 2.600915 2.376066 3.673998 4.439470 4.491348 17 H 3.353480 3.901052 3.834001 4.743362 3.943035 18 C 2.750642 2.640370 3.110180 3.379491 4.309725 19 H 3.811284 3.618930 4.196363 4.428220 5.342397 20 H 2.744248 2.252310 3.272226 3.422802 4.609862 21 C 3.099907 3.365449 2.731592 2.631949 3.855993 22 H 4.188930 4.418290 3.787887 3.601200 4.804924 23 H 3.245882 3.397868 2.710408 2.224768 3.953599 6 7 8 9 10 6 O 0.000000 7 C 1.455721 0.000000 8 H 2.077721 1.096525 0.000000 9 H 2.084606 1.098151 1.866049 0.000000 10 C 3.442148 3.279360 4.355868 2.914439 0.000000 11 C 3.779578 3.675754 4.675435 3.681648 1.368789 12 C 2.847912 3.705051 4.703181 3.710271 2.403465 13 C 2.930799 3.292737 4.367578 2.930105 1.430336 14 H 3.917076 3.382073 4.373837 2.757311 1.086399 15 H 4.456091 4.061985 4.943580 4.103413 2.139664 16 H 2.960773 4.100847 4.981087 4.143265 3.398261 17 H 3.108298 3.401328 4.390719 2.782776 2.175893 18 C 3.869001 4.647253 5.621281 4.819087 2.916479 19 H 4.823788 5.622695 6.627386 5.667310 3.504214 20 H 3.982028 4.943981 5.794004 5.323400 3.842353 21 C 4.294946 4.633127 5.606926 4.806476 2.511643 22 H 5.331050 5.607765 6.611337 5.654870 3.010639 23 H 4.580673 4.914816 5.763507 5.297727 3.382483 11 12 13 14 15 11 C 0.000000 12 C 2.729742 0.000000 13 C 2.403463 1.367784 0.000000 14 H 2.147266 3.375591 2.176169 0.000000 15 H 1.089779 3.807757 3.398546 2.491679 0.000000 16 H 3.805673 1.089220 2.139605 4.280830 4.873760 17 H 3.375096 2.146437 1.086526 2.485230 4.280184 18 C 2.547148 1.509342 2.510371 4.000974 3.519040 19 H 3.274134 2.124665 3.006384 4.535895 4.216769 20 H 3.316627 2.166108 3.384537 4.923103 4.178820 21 C 1.510168 2.547322 2.918107 3.490894 2.205702 22 H 2.126438 3.278024 3.512195 3.869424 2.587106 23 H 2.163807 3.311966 3.838237 4.297954 2.487514 16 17 18 19 20 16 H 0.000000 17 H 2.492434 0.000000 18 C 2.205339 3.490190 0.000000 19 H 2.592376 3.866884 1.111664 0.000000 20 H 2.485712 4.299725 1.104536 1.763366 0.000000 21 C 3.517782 4.002987 1.541924 2.178527 2.185445 22 H 4.221856 4.546072 2.178485 2.276697 2.889228 23 H 4.170275 4.918293 2.185849 2.894943 2.307039 21 22 23 21 C 0.000000 22 H 1.111314 0.000000 23 H 1.104360 1.764711 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 -0.634675 0.674068 -0.982223 2 1 0 -0.237688 1.408008 -1.654835 3 6 0 -0.639179 -0.705583 -0.957066 4 1 0 -0.258608 -1.461056 -1.616233 5 8 0 -1.759652 -1.162256 -0.227995 6 8 0 -1.744580 1.166566 -0.263712 7 6 0 -2.408301 0.014896 0.329799 8 1 0 -3.454597 0.016652 0.001732 9 1 0 -2.235093 0.030798 1.414087 10 6 0 0.589557 -0.685612 1.459548 11 6 0 1.000707 -1.359764 0.341489 12 6 0 1.040154 1.369336 0.297311 13 6 0 0.606718 0.744395 1.434156 14 1 0 0.081110 -1.192861 2.274682 15 1 0 0.832620 -2.432442 0.248075 16 1 0 0.894232 2.440160 0.161510 17 1 0 0.107849 1.291807 2.229146 18 6 0 2.087353 0.745882 -0.593079 19 1 0 3.078725 1.102958 -0.238854 20 1 0 1.995322 1.114828 -1.630098 21 6 0 2.063511 -0.795702 -0.571139 22 1 0 3.045234 -1.173340 -0.212491 23 1 0 1.949676 -1.191505 -1.595831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9440531 1.0764878 0.9896301 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8659556507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005344 0.000400 0.001484 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.886287678560E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 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 0.002487813 0.007381682 -0.017604976 2 1 0.000368510 0.000308172 0.000357319 3 6 0.002623395 -0.007944213 -0.018450373 4 1 0.000492182 -0.000152331 0.000321137 5 8 -0.000017863 -0.000572917 0.000736605 6 8 0.000079213 0.000560675 0.000702395 7 6 -0.001483708 0.000068399 0.000127145 8 1 -0.000056006 0.000012735 -0.000077500 9 1 -0.000042282 -0.000027916 -0.000247259 10 6 -0.000303626 0.000569669 -0.000142136 11 6 -0.002051757 0.006008842 0.017716568 12 6 -0.002247963 -0.005619022 0.016828888 13 6 -0.000251892 -0.000526523 -0.000138782 14 1 -0.000140445 -0.000050307 -0.000053501 15 1 0.000014337 0.000306222 0.000006703 16 1 -0.000003023 -0.000304728 -0.000062512 17 1 -0.000081858 0.000054404 -0.000069665 18 6 0.001079618 0.000303097 0.000210314 19 1 0.000016159 0.000081980 -0.000012773 20 1 -0.000735590 -0.000371932 -0.000266050 21 6 0.001432906 -0.000399759 0.000282917 22 1 0.000014961 -0.000032311 -0.000031019 23 1 -0.001193080 0.000346082 -0.000133444 ------------------------------------------------------------------- Cartesian Forces: Max 0.018450373 RMS 0.004610485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017202271 RMS 0.002190225 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.17D-04 DEPred=-1.03D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 2.4243D+00 2.2370D-01 Trust test= 1.14D+00 RLast= 7.46D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00481 0.00669 0.01205 0.01387 0.01406 Eigenvalues --- 0.01837 0.02046 0.02056 0.02123 0.02204 Eigenvalues --- 0.02443 0.02557 0.03616 0.03844 0.04003 Eigenvalues --- 0.04634 0.05136 0.05404 0.07067 0.07363 Eigenvalues --- 0.07733 0.07952 0.09846 0.11435 0.11753 Eigenvalues --- 0.11946 0.13551 0.14350 0.14733 0.15109 Eigenvalues --- 0.15642 0.15812 0.16233 0.18426 0.20073 Eigenvalues --- 0.20666 0.22888 0.23861 0.25027 0.29261 Eigenvalues --- 0.31005 0.33060 0.33218 0.33698 0.33896 Eigenvalues --- 0.34416 0.34540 0.34780 0.34962 0.35086 Eigenvalues --- 0.35095 0.35320 0.36004 0.36869 0.38601 Eigenvalues --- 0.39887 0.45035 0.49709 0.52012 0.52978 Eigenvalues --- 0.583481000.000001000.000001000.000001000.00000 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: 10 9 8 7 6 RFO step: Lambda=-4.99560350D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06594 0.12266 -0.06777 -0.32437 0.20354 Iteration 1 RMS(Cart)= 0.00622409 RMS(Int)= 0.00015325 Iteration 2 RMS(Cart)= 0.00003024 RMS(Int)= 0.00015066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015066 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02534 -0.00026 0.00043 -0.00115 -0.00070 2.02463 R2 2.60761 -0.00229 -0.00186 -0.00339 -0.00541 2.60220 R3 2.66626 -0.00076 0.00008 -0.00008 -0.00004 2.66622 R4 4.19402 0.01635 0.00000 0.00000 0.00000 4.19402 R5 4.25625 0.00101 -0.00170 0.01828 0.01661 4.27286 R6 2.02657 0.00002 -0.00008 -0.00038 -0.00048 2.02609 R7 2.66950 -0.00087 0.00038 -0.00014 0.00018 2.66968 R8 4.14166 0.01720 0.00000 0.00000 0.00000 4.14166 R9 4.20420 0.00119 0.00136 0.02567 0.02702 4.23122 R10 2.74990 -0.00097 -0.00117 -0.00201 -0.00307 2.74683 R11 2.75091 -0.00092 -0.00089 -0.00185 -0.00261 2.74831 R12 2.07213 0.00004 0.00047 0.00034 0.00081 2.07294 R13 2.07520 -0.00022 0.00026 -0.00023 0.00003 2.07523 R14 2.58664 -0.00030 -0.00039 -0.00029 -0.00065 2.58598 R15 2.70294 0.00084 0.00127 0.00140 0.00271 2.70565 R16 2.05300 -0.00015 -0.00021 -0.00047 -0.00068 2.05232 R17 2.05938 0.00030 0.00088 0.00083 0.00171 2.06110 R18 2.85380 -0.00049 -0.00079 -0.00052 -0.00131 2.85249 R19 2.58474 -0.00014 -0.00072 0.00003 -0.00069 2.58405 R20 2.05833 0.00031 0.00072 0.00096 0.00169 2.06001 R21 2.85224 -0.00055 -0.00134 -0.00055 -0.00191 2.85034 R22 2.05324 -0.00011 -0.00019 -0.00030 -0.00049 2.05275 R23 2.10074 -0.00004 0.00006 0.00057 0.00062 2.10136 R24 2.08727 0.00127 -0.00004 0.00216 0.00212 2.08939 R25 2.91381 0.00015 -0.00121 0.00261 0.00138 2.91519 R26 2.10008 -0.00004 0.00025 0.00070 0.00095 2.10103 R27 2.08694 0.00132 0.00096 0.00193 0.00292 2.08985 A1 2.34246 -0.00009 0.00134 0.00367 0.00531 2.34777 A2 1.95189 0.00000 0.00053 -0.00223 -0.00182 1.95007 A3 1.91468 0.00029 -0.00032 0.00071 0.00066 1.91534 A4 1.84544 0.00076 0.00285 -0.00045 0.00250 1.84793 A5 2.33502 -0.00008 0.00159 0.00339 0.00538 2.34040 A6 1.91263 0.00039 0.00021 0.00060 0.00116 1.91379 A7 1.95085 -0.00010 0.00068 -0.00262 -0.00197 1.94888 A8 1.83512 0.00103 0.00179 0.00192 0.00370 1.83881 A9 1.86490 -0.00043 -0.00097 -0.00038 -0.00068 1.86422 A10 1.86517 -0.00043 -0.00067 -0.00052 -0.00046 1.86471 A11 1.85507 0.00023 -0.00020 0.00176 0.00228 1.85735 A12 1.88803 0.00000 0.00112 0.00052 0.00143 1.88946 A13 1.89640 -0.00008 0.00080 0.00071 0.00140 1.89780 A14 1.88789 0.00003 0.00104 0.00019 0.00103 1.88892 A15 1.89567 -0.00013 0.00114 -0.00005 0.00097 1.89664 A16 2.03297 -0.00001 -0.00367 -0.00273 -0.00639 2.02658 A17 2.06496 0.00019 -0.00031 0.00180 0.00154 2.06650 A18 2.12174 -0.00013 -0.00057 -0.00034 -0.00093 2.12080 A19 2.07800 -0.00005 0.00050 -0.00098 -0.00050 2.07751 A20 2.10421 0.00029 -0.00036 0.00076 0.00041 2.10462 A21 2.11889 -0.00058 0.00082 -0.00244 -0.00162 2.11727 A22 2.00909 0.00029 -0.00091 0.00140 0.00049 2.00958 A23 2.10640 0.00028 -0.00040 0.00087 0.00048 2.10688 A24 2.11934 -0.00053 0.00089 -0.00172 -0.00084 2.11851 A25 2.01030 0.00026 -0.00081 0.00118 0.00038 2.01067 A26 2.06616 0.00022 -0.00041 0.00168 0.00131 2.06747 A27 2.07739 -0.00010 0.00069 -0.00123 -0.00055 2.07684 A28 2.12168 -0.00011 -0.00060 -0.00019 -0.00080 2.12088 A29 1.87348 -0.00059 0.00096 -0.00190 -0.00096 1.87252 A30 1.93700 0.00067 0.00006 0.00385 0.00401 1.94101 A31 1.97561 0.00026 0.00061 0.00096 0.00166 1.97727 A32 1.84022 -0.00005 -0.00166 -0.00324 -0.00488 1.83534 A33 1.90752 0.00024 0.00071 -0.00195 -0.00120 1.90632 A34 1.92413 -0.00055 -0.00088 0.00175 0.00073 1.92485 A35 1.70762 0.00277 -0.00446 -0.00651 -0.01089 1.69673 A36 1.97459 0.00043 -0.00017 0.00172 0.00156 1.97615 A37 1.87522 -0.00073 -0.00001 -0.00202 -0.00201 1.87321 A38 1.93298 0.00067 0.00368 0.00257 0.00635 1.93933 A39 1.90781 0.00030 -0.00016 -0.00128 -0.00141 1.90640 A40 1.92486 -0.00068 -0.00059 0.00147 0.00071 1.92557 A41 1.84285 -0.00004 -0.00301 -0.00296 -0.00596 1.83689 A42 1.72566 0.00236 -0.00238 -0.01338 -0.01565 1.71001 D1 -1.09463 0.00073 0.00732 0.00088 0.00831 -1.08632 D2 2.50580 0.00009 0.00137 -0.00519 -0.00379 2.50201 D3 -0.02190 -0.00005 0.00237 -0.00210 0.00030 -0.02161 D4 -2.68235 -0.00059 -0.00626 -0.00485 -0.01131 -2.69366 D5 2.66776 0.00053 0.00817 0.00331 0.01174 2.67950 D6 0.00732 -0.00001 -0.00046 0.00056 0.00013 0.00744 D7 2.88217 0.00024 0.00174 -0.00283 -0.00125 2.88092 D8 0.08452 -0.00016 -0.00338 -0.00842 -0.01176 0.07275 D9 -0.52714 -0.00078 -0.01169 0.00394 -0.00738 -0.53452 D10 1.11779 -0.00069 -0.00431 -0.00263 -0.00701 1.11078 D11 -2.51255 -0.00005 0.00464 0.00084 0.00543 -2.50712 D12 -0.09611 0.00017 0.00410 0.00753 0.01156 -0.08455 D13 -2.86968 -0.00021 -0.00344 0.00385 0.00074 -2.86894 D14 0.52241 0.00134 -0.00181 0.00631 0.00419 0.52660 D15 0.14422 -0.00026 -0.00604 -0.01230 -0.01824 0.12598 D16 2.16821 -0.00011 -0.00438 -0.01093 -0.01519 2.15302 D17 -1.89293 -0.00018 -0.00768 -0.01351 -0.02127 -1.91420 D18 -0.13997 0.00025 0.00578 0.01263 0.01828 -0.12169 D19 -2.16406 0.00012 0.00407 0.01104 0.01496 -2.14910 D20 1.89766 0.00020 0.00718 0.01435 0.02160 1.91926 D21 -2.94354 -0.00003 -0.00308 -0.00286 -0.00594 -2.94948 D22 0.55219 -0.00009 -0.00144 -0.00222 -0.00364 0.54855 D23 -0.00933 -0.00001 -0.00509 -0.00031 -0.00539 -0.01472 D24 -2.79679 -0.00007 -0.00345 0.00034 -0.00309 -2.79988 D25 -0.00645 -0.00004 -0.00019 -0.00001 -0.00018 -0.00664 D26 2.93598 -0.00001 -0.00194 0.00142 -0.00053 2.93545 D27 -2.94597 -0.00005 0.00188 -0.00256 -0.00066 -2.94663 D28 -0.00354 -0.00001 0.00013 -0.00113 -0.00100 -0.00454 D29 -0.52068 0.00006 0.00109 0.00143 0.00249 -0.51819 D30 1.58666 0.00021 0.00082 -0.00049 0.00031 1.58697 D31 -2.69201 0.00011 -0.00086 -0.00380 -0.00462 -2.69662 D32 2.95698 -0.00001 0.00257 0.00211 0.00466 2.96164 D33 -1.21887 0.00014 0.00231 0.00020 0.00248 -1.21638 D34 0.78565 0.00003 0.00063 -0.00312 -0.00245 0.78320 D35 2.93752 0.00003 0.00329 0.00137 0.00464 2.94217 D36 0.00038 -0.00001 0.00495 0.00002 0.00496 0.00534 D37 -0.54478 0.00010 0.00207 0.00274 0.00480 -0.53998 D38 2.80127 0.00006 0.00373 0.00139 0.00511 2.80638 D39 -1.58195 -0.00013 -0.00392 -0.00052 -0.00443 -1.58637 D40 2.69874 -0.00008 -0.00246 0.00240 -0.00015 2.69859 D41 0.52446 -0.00007 -0.00191 -0.00367 -0.00556 0.51890 D42 1.23651 -0.00005 -0.00504 0.00076 -0.00425 1.23227 D43 -0.76599 0.00000 -0.00357 0.00369 0.00003 -0.76596 D44 -2.94026 0.00001 -0.00303 -0.00239 -0.00538 -2.94564 D45 -0.55936 -0.00138 0.00215 -0.00292 -0.00070 -0.56006 D46 -2.58253 -0.00098 0.00197 -0.00077 0.00121 -2.58132 D47 1.64377 -0.00096 0.00254 0.00247 0.00499 1.64876 D48 -0.00422 -0.00001 0.00047 0.00146 0.00194 -0.00228 D49 -2.09296 0.00042 0.00066 0.00378 0.00445 -2.08851 D50 2.17153 0.00068 0.00475 0.00726 0.01205 2.18358 D51 2.08278 -0.00042 0.00263 -0.00168 0.00096 2.08374 D52 -0.00596 0.00001 0.00283 0.00065 0.00347 -0.00249 D53 -2.02466 0.00026 0.00691 0.00412 0.01108 -2.01358 D54 -2.18546 -0.00065 0.00054 -0.00571 -0.00520 -2.19066 D55 2.00898 -0.00023 0.00074 -0.00339 -0.00268 2.00629 D56 -0.00972 0.00003 0.00483 0.00009 0.00492 -0.00480 D57 0.53905 0.00172 -0.00005 0.00350 0.00345 0.54250 D58 -1.66034 0.00116 -0.00211 -0.00169 -0.00380 -1.66413 D59 2.56376 0.00117 0.00014 0.00074 0.00087 2.56463 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.026557 0.001800 NO RMS Displacement 0.006221 0.001200 NO Predicted change in Energy=-5.605703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086678 -1.327706 -4.780994 2 1 0 -0.660842 -2.074283 -4.959068 3 6 0 0.093865 0.049291 -4.775446 4 1 0 -0.647765 0.800002 -4.965033 5 8 0 1.395653 0.518768 -5.059629 6 8 0 1.383182 -1.809925 -5.058818 7 6 0 2.256872 -0.649764 -5.134972 8 1 0 2.746714 -0.652965 -6.116478 9 1 0 2.923292 -0.653663 -4.262140 10 6 0 0.958210 0.055881 -2.213950 11 6 0 -0.135862 0.718035 -2.700975 12 6 0 -0.168566 -2.015994 -2.686533 13 6 0 0.942025 -1.375791 -2.210541 14 1 0 1.892124 0.572892 -2.013979 15 1 0 -0.096970 1.791921 -2.887657 16 1 0 -0.154488 -3.089610 -2.874939 17 1 0 1.865470 -1.912330 -2.012163 18 6 0 -1.541411 -1.403382 -2.563755 19 1 0 -1.977143 -1.758538 -1.604312 20 1 0 -2.221006 -1.784123 -3.348395 21 6 0 -1.524086 0.139143 -2.573591 22 1 0 -1.953895 0.516249 -1.620073 23 1 0 -2.191252 0.525778 -3.366324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071389 0.000000 3 C 1.377027 2.261164 0.000000 4 H 2.258411 2.874321 1.072159 0.000000 5 O 2.280464 3.311072 1.412735 2.064848 0.000000 6 O 1.410901 2.063460 2.280202 3.308362 2.328727 7 C 2.301010 3.251654 2.301421 3.250788 1.453562 8 H 3.051980 3.869261 3.054364 3.867741 2.077319 9 H 2.961404 3.917892 2.960284 3.919138 2.084290 10 C 3.043615 3.833354 2.703405 3.271288 2.916077 11 C 2.925928 3.629274 2.191671 2.322654 2.819307 12 C 2.219382 2.325973 2.949208 3.653906 3.808331 13 C 2.709457 3.257526 3.054337 3.853406 3.451440 14 H 3.811598 4.711552 3.336704 3.900171 3.086324 15 H 3.653837 4.422243 2.576223 2.367017 2.926825 16 H 2.606821 2.372947 3.677812 4.443073 4.494018 17 H 3.342500 3.884936 3.823908 4.732075 3.926578 18 C 2.751826 2.638756 3.110620 3.379296 4.307016 19 H 3.812648 3.617559 4.196833 4.428072 5.338641 20 H 2.754280 2.261099 3.279711 3.430205 4.616475 21 C 3.101424 3.366741 2.733862 2.631287 3.853489 22 H 4.189932 4.419472 3.790481 3.602117 4.801044 23 H 3.259702 3.411642 2.726614 2.239067 3.966512 6 7 8 9 10 6 O 0.000000 7 C 1.454341 0.000000 8 H 2.077600 1.096955 0.000000 9 H 2.084125 1.098164 1.862726 0.000000 10 C 3.428572 3.273657 4.350969 2.925761 0.000000 11 C 3.775910 3.677009 4.674884 3.698272 1.368442 12 C 2.842203 3.707315 4.703321 3.728011 2.405333 13 C 2.914751 3.287589 4.362995 2.942099 1.431768 14 H 3.899729 3.371725 4.366183 2.760792 1.086040 15 H 4.458485 4.068516 4.948665 4.122143 2.140355 16 H 2.961647 4.107951 4.986160 4.163039 3.401341 17 H 3.086291 3.391048 4.382693 2.786687 2.176624 18 C 3.865728 4.648231 5.618984 4.835303 2.915462 19 H 4.819547 5.623329 6.625463 5.683226 3.504294 20 H 3.989533 4.952779 5.798279 5.345714 3.844476 21 C 4.292718 4.634511 5.605284 4.822749 2.509595 22 H 5.326550 5.607554 6.609118 5.668876 3.007488 23 H 4.593106 4.929079 5.773758 5.324671 3.386426 11 12 13 14 15 11 C 0.000000 12 C 2.734263 0.000000 13 C 2.405509 1.367421 0.000000 14 H 2.146103 3.376552 2.176854 0.000000 15 H 1.090685 3.813895 3.401822 2.491152 0.000000 16 H 3.811662 1.090113 2.140313 4.282966 4.881886 17 H 3.376182 2.145419 1.086268 2.485366 4.282421 18 C 2.548491 1.508333 2.508580 3.999634 3.521546 19 H 3.275118 2.123308 3.005919 4.535925 4.217556 20 H 3.320809 2.168947 3.386179 4.924837 4.184722 21 C 1.509473 2.548490 2.916939 3.488810 2.206122 22 H 2.124691 3.276735 3.509247 3.866553 2.585010 23 H 2.168935 3.318731 3.843074 4.301745 2.493644 16 17 18 19 20 16 H 0.000000 17 H 2.492108 0.000000 18 C 2.205391 3.488569 0.000000 19 H 2.590042 3.867255 1.111994 0.000000 20 H 2.489769 4.301306 1.105655 1.761236 0.000000 21 C 3.520149 4.001603 1.542654 2.178521 2.187457 22 H 4.220754 4.543047 2.178454 2.274960 2.889664 23 H 4.178623 4.922917 2.188166 2.892858 2.310162 21 22 23 21 C 0.000000 22 H 1.111819 0.000000 23 H 1.105903 1.762334 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 -0.632567 0.673355 -0.983249 2 1 0 -0.232578 1.411638 -1.648697 3 6 0 -0.637230 -0.703452 -0.959122 4 1 0 -0.253455 -1.462373 -1.612024 5 8 0 -1.754815 -1.162023 -0.226635 6 8 0 -1.739448 1.166407 -0.260507 7 6 0 -2.410119 0.014292 0.320819 8 1 0 -3.452921 0.016458 -0.019574 9 1 0 -2.256517 0.029729 1.408078 10 6 0 0.579788 -0.686698 1.454793 11 6 0 0.999461 -1.362206 0.341151 12 6 0 1.039791 1.371418 0.297994 13 6 0 0.597290 0.744748 1.429947 14 1 0 0.065115 -1.193505 2.265805 15 1 0 0.836445 -2.436743 0.249560 16 1 0 0.898534 2.443997 0.163952 17 1 0 0.091562 1.291313 2.220823 18 6 0 2.089534 0.746338 -0.586529 19 1 0 3.079565 1.102897 -0.227035 20 1 0 2.008978 1.115906 -1.625472 21 6 0 2.066370 -0.795980 -0.564168 22 1 0 3.046125 -1.171613 -0.196579 23 1 0 1.969336 -1.193666 -1.591520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9479284 1.0788871 0.9899485 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9925123429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000161 0.001512 -0.000019 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.891871925654E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 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 0.002252753 0.005255431 -0.017914558 2 1 0.000028567 0.000325571 0.000065293 3 6 0.002276972 -0.005627988 -0.018684073 4 1 0.000192224 -0.000214149 0.000049582 5 8 -0.000225616 -0.000071172 0.000323977 6 8 0.000010752 0.000022621 0.000263569 7 6 0.000371507 -0.000050396 -0.000035277 8 1 -0.000240670 0.000027970 -0.000189356 9 1 -0.000254483 -0.000011935 0.000014937 10 6 -0.000410679 0.000137906 0.000055120 11 6 -0.002058857 0.005998140 0.018402100 12 6 -0.001966328 -0.005689280 0.017455911 13 6 -0.000340145 -0.000080089 0.000007792 14 1 0.000066277 -0.000054083 0.000004597 15 1 0.000030427 -0.000230985 -0.000158809 16 1 0.000036666 0.000181414 -0.000140897 17 1 0.000062959 0.000070209 0.000016282 18 6 -0.000064465 0.000568261 0.000195676 19 1 0.000073051 0.000160720 0.000051127 20 1 -0.000025857 -0.000086313 -0.000154951 21 6 0.000247190 -0.000487216 0.000289193 22 1 0.000078554 -0.000135992 0.000002772 23 1 -0.000140798 -0.000008644 0.000079993 ------------------------------------------------------------------- Cartesian Forces: Max 0.018684073 RMS 0.004602193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018282409 RMS 0.002308690 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 7 8 9 10 11 DE= -5.58D-05 DEPred=-5.61D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 2.4243D+00 2.1854D-01 Trust test= 9.96D-01 RLast= 7.28D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00482 0.00649 0.00884 0.01404 0.01561 Eigenvalues --- 0.01836 0.02018 0.02049 0.02116 0.02202 Eigenvalues --- 0.02459 0.02699 0.03667 0.03900 0.04306 Eigenvalues --- 0.04636 0.05129 0.05401 0.07066 0.07377 Eigenvalues --- 0.07801 0.07910 0.10143 0.11461 0.11779 Eigenvalues --- 0.11952 0.13600 0.14499 0.14737 0.15097 Eigenvalues --- 0.15644 0.15832 0.16244 0.18635 0.19980 Eigenvalues --- 0.20448 0.22914 0.23774 0.26040 0.29357 Eigenvalues --- 0.30660 0.33181 0.33308 0.33745 0.34188 Eigenvalues --- 0.34452 0.34532 0.34957 0.35028 0.35086 Eigenvalues --- 0.35104 0.35402 0.36135 0.36813 0.38602 Eigenvalues --- 0.39899 0.45095 0.49909 0.52091 0.52801 Eigenvalues --- 0.589591000.000001000.000001000.000001000.00000 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 9 8 7 RFO step: Lambda=-2.66266509D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05490 -0.02726 -0.03220 -0.01009 0.01465 Iteration 1 RMS(Cart)= 0.00297298 RMS(Int)= 0.00000742 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02463 -0.00023 -0.00002 -0.00069 -0.00070 2.02393 R2 2.60220 -0.00013 -0.00021 -0.00031 -0.00053 2.60168 R3 2.66622 -0.00014 0.00015 -0.00006 0.00009 2.66630 R4 4.19402 0.01746 0.00000 0.00000 0.00000 4.19402 R5 4.27286 0.00090 -0.00209 0.00895 0.00687 4.27973 R6 2.02609 -0.00006 -0.00001 -0.00056 -0.00057 2.02552 R7 2.66968 -0.00035 0.00015 -0.00042 -0.00027 2.66941 R8 4.14166 0.01828 0.00000 0.00000 0.00000 4.14166 R9 4.23122 0.00103 -0.00145 0.01398 0.01253 4.24376 R10 2.74683 0.00007 -0.00003 -0.00013 -0.00016 2.74668 R11 2.74831 0.00001 -0.00001 -0.00017 -0.00018 2.74812 R12 2.07294 0.00006 0.00013 0.00023 0.00036 2.07330 R13 2.07523 -0.00014 0.00001 -0.00028 -0.00027 2.07496 R14 2.58598 -0.00036 -0.00007 -0.00047 -0.00054 2.58544 R15 2.70565 -0.00009 0.00011 -0.00039 -0.00027 2.70537 R16 2.05232 0.00003 -0.00006 0.00002 -0.00004 2.05228 R17 2.06110 -0.00020 0.00020 -0.00039 -0.00019 2.06090 R18 2.85249 -0.00037 -0.00003 -0.00092 -0.00095 2.85154 R19 2.58405 -0.00024 -0.00010 -0.00037 -0.00047 2.58358 R20 2.06001 -0.00015 0.00019 -0.00026 -0.00006 2.05995 R21 2.85034 -0.00016 -0.00007 -0.00056 -0.00063 2.84970 R22 2.05275 0.00002 -0.00004 -0.00001 -0.00005 2.05270 R23 2.10136 -0.00004 0.00002 0.00011 0.00013 2.10149 R24 2.08939 0.00081 0.00033 0.00041 0.00074 2.09013 R25 2.91519 -0.00058 0.00005 -0.00246 -0.00241 2.91278 R26 2.10103 -0.00007 0.00006 0.00000 0.00006 2.10109 R27 2.08985 0.00058 0.00047 0.00029 0.00077 2.09062 A1 2.34777 -0.00034 0.00021 0.00026 0.00047 2.34824 A2 1.95007 0.00033 0.00027 0.00038 0.00064 1.95072 A3 1.91534 0.00010 0.00007 0.00020 0.00027 1.91561 A4 1.84793 0.00058 0.00093 0.00003 0.00095 1.84888 A5 2.34040 -0.00030 0.00013 0.00077 0.00089 2.34129 A6 1.91379 0.00010 0.00011 0.00014 0.00025 1.91404 A7 1.94888 0.00029 0.00036 0.00022 0.00057 1.94945 A8 1.83881 0.00080 0.00121 -0.00021 0.00099 1.83980 A9 1.86422 -0.00010 0.00001 0.00016 0.00017 1.86439 A10 1.86471 -0.00018 0.00003 -0.00006 -0.00003 1.86468 A11 1.85735 0.00009 0.00023 0.00038 0.00060 1.85795 A12 1.88946 -0.00008 0.00009 -0.00051 -0.00042 1.88904 A13 1.89780 -0.00011 0.00016 -0.00056 -0.00040 1.89740 A14 1.88892 -0.00004 0.00005 -0.00018 -0.00013 1.88880 A15 1.89664 -0.00013 0.00013 -0.00079 -0.00066 1.89598 A16 2.02658 0.00026 -0.00059 0.00159 0.00100 2.02758 A17 2.06650 -0.00001 0.00006 -0.00081 -0.00075 2.06575 A18 2.12080 0.00008 0.00003 0.00047 0.00049 2.12130 A19 2.07751 -0.00009 -0.00012 -0.00052 -0.00063 2.07687 A20 2.10462 0.00007 -0.00002 0.00079 0.00078 2.10539 A21 2.11727 -0.00017 0.00018 -0.00122 -0.00104 2.11623 A22 2.00958 0.00009 -0.00013 0.00074 0.00061 2.01019 A23 2.10688 0.00006 -0.00003 0.00058 0.00055 2.10743 A24 2.11851 -0.00016 0.00023 -0.00109 -0.00086 2.11765 A25 2.01067 0.00010 -0.00015 0.00064 0.00050 2.01117 A26 2.06747 0.00003 0.00002 -0.00069 -0.00067 2.06680 A27 2.07684 -0.00012 -0.00011 -0.00056 -0.00067 2.07617 A28 2.12088 0.00008 0.00005 0.00053 0.00058 2.12146 A29 1.87252 -0.00047 0.00004 0.00017 0.00020 1.87272 A30 1.94101 0.00077 0.00009 0.00036 0.00046 1.94147 A31 1.97727 -0.00003 0.00007 -0.00035 -0.00028 1.97699 A32 1.83534 -0.00007 -0.00034 0.00050 0.00016 1.83551 A33 1.90632 0.00030 0.00005 -0.00086 -0.00080 1.90552 A34 1.92485 -0.00051 0.00005 0.00021 0.00025 1.92511 A35 1.69673 0.00353 -0.00029 -0.00136 -0.00165 1.69507 A36 1.97615 0.00021 0.00000 -0.00008 -0.00008 1.97607 A37 1.87321 -0.00060 0.00002 0.00013 0.00015 1.87336 A38 1.93933 0.00067 0.00021 0.00074 0.00096 1.94029 A39 1.90640 0.00036 0.00009 -0.00053 -0.00044 1.90597 A40 1.92557 -0.00061 0.00004 -0.00044 -0.00039 1.92517 A41 1.83689 -0.00004 -0.00041 0.00019 -0.00022 1.83667 A42 1.71001 0.00320 -0.00074 -0.00354 -0.00428 1.70573 D1 -1.08632 0.00077 0.00140 -0.00045 0.00097 -1.08535 D2 2.50201 0.00042 -0.00028 -0.00306 -0.00334 2.49867 D3 -0.02161 -0.00006 0.00018 -0.00005 0.00013 -0.02147 D4 -2.69366 -0.00040 -0.00155 -0.00318 -0.00475 -2.69842 D5 2.67950 0.00034 0.00186 0.00257 0.00445 2.68395 D6 0.00744 -0.00001 0.00013 -0.00057 -0.00044 0.00701 D7 2.88092 0.00006 -0.00081 -0.00104 -0.00187 2.87905 D8 0.07275 -0.00007 -0.00211 -0.00300 -0.00511 0.06765 D9 -0.53452 -0.00062 -0.00068 0.00103 0.00036 -0.53416 D10 1.11078 -0.00072 -0.00154 -0.00107 -0.00262 1.10815 D11 -2.50712 -0.00041 0.00017 0.00210 0.00227 -2.50485 D12 -0.08455 0.00009 0.00191 0.00390 0.00580 -0.07875 D13 -2.86894 -0.00002 0.00061 0.00134 0.00197 -2.86697 D14 0.52660 0.00121 0.00069 0.00195 0.00263 0.52923 D15 0.12598 -0.00012 -0.00312 -0.00558 -0.00869 0.11728 D16 2.15302 -0.00015 -0.00290 -0.00584 -0.00874 2.14428 D17 -1.91420 0.00004 -0.00347 -0.00457 -0.00804 -1.92224 D18 -0.12169 0.00012 0.00320 0.00526 0.00845 -0.11324 D19 -2.14910 0.00019 0.00295 0.00575 0.00869 -2.14040 D20 1.91926 -0.00002 0.00356 0.00441 0.00797 1.92723 D21 -2.94948 0.00013 -0.00044 0.00580 0.00536 -2.94412 D22 0.54855 0.00012 -0.00055 0.00462 0.00407 0.55262 D23 -0.01472 0.00003 -0.00061 0.00098 0.00037 -0.01435 D24 -2.79988 0.00002 -0.00071 -0.00020 -0.00091 -2.80079 D25 -0.00664 -0.00001 0.00000 0.00000 0.00000 -0.00664 D26 2.93545 -0.00007 -0.00019 -0.00386 -0.00404 2.93141 D27 -2.94663 0.00007 0.00014 0.00458 0.00472 -2.94192 D28 -0.00454 0.00001 -0.00004 0.00072 0.00068 -0.00387 D29 -0.51819 -0.00015 0.00043 -0.00495 -0.00451 -0.52270 D30 1.58697 0.00001 0.00056 -0.00557 -0.00501 1.58197 D31 -2.69662 -0.00003 0.00020 -0.00489 -0.00469 -2.70131 D32 2.96164 -0.00016 0.00031 -0.00610 -0.00579 2.95585 D33 -1.21638 0.00000 0.00044 -0.00672 -0.00628 -1.22267 D34 0.78320 -0.00003 0.00008 -0.00604 -0.00596 0.77724 D35 2.94217 -0.00011 0.00048 -0.00482 -0.00434 2.93782 D36 0.00534 -0.00002 0.00069 -0.00073 -0.00004 0.00530 D37 -0.53998 -0.00011 0.00065 -0.00423 -0.00358 -0.54356 D38 2.80638 -0.00003 0.00086 -0.00013 0.00072 2.80710 D39 -1.58637 0.00006 -0.00084 0.00492 0.00409 -1.58229 D40 2.69859 0.00001 -0.00050 0.00404 0.00354 2.70213 D41 0.51890 0.00010 -0.00070 0.00375 0.00305 0.52196 D42 1.23227 0.00006 -0.00066 0.00550 0.00484 1.23711 D43 -0.76596 0.00001 -0.00032 0.00462 0.00429 -0.76167 D44 -2.94564 0.00010 -0.00052 0.00433 0.00380 -2.94184 D45 -0.56006 -0.00111 0.00006 0.00064 0.00070 -0.55936 D46 -2.58132 -0.00089 0.00017 -0.00002 0.00014 -2.58118 D47 1.64876 -0.00095 0.00027 0.00060 0.00087 1.64963 D48 -0.00228 0.00002 0.00017 0.00072 0.00089 -0.00139 D49 -2.08851 0.00040 0.00008 0.00098 0.00106 -2.08745 D50 2.18358 0.00058 0.00049 0.00130 0.00179 2.18537 D51 2.08374 -0.00039 0.00030 0.00011 0.00041 2.08416 D52 -0.00249 0.00000 0.00021 0.00037 0.00058 -0.00191 D53 -2.01358 0.00018 0.00062 0.00069 0.00131 -2.01227 D54 -2.19066 -0.00058 -0.00005 0.00034 0.00029 -2.19037 D55 2.00629 -0.00020 -0.00014 0.00060 0.00046 2.00675 D56 -0.00480 -0.00002 0.00028 0.00092 0.00119 -0.00360 D57 0.54250 0.00146 0.00006 -0.00109 -0.00103 0.54147 D58 -1.66413 0.00115 -0.00014 -0.00121 -0.00135 -1.66548 D59 2.56463 0.00106 -0.00004 -0.00047 -0.00051 2.56412 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.010783 0.001800 NO RMS Displacement 0.002973 0.001200 NO Predicted change in Energy=-1.018156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087924 -1.327542 -4.782287 2 1 0 -0.659714 -2.073554 -4.960000 3 6 0 0.096114 0.049167 -4.775781 4 1 0 -0.644327 0.801020 -4.963782 5 8 0 1.399063 0.518149 -5.054701 6 8 0 1.384898 -1.810911 -5.056122 7 6 0 2.258627 -0.651125 -5.135614 8 1 0 2.743210 -0.653519 -6.119940 9 1 0 2.928817 -0.656541 -4.265865 10 6 0 0.955725 0.056812 -2.212097 11 6 0 -0.137770 0.717477 -2.701635 12 6 0 -0.169180 -2.014462 -2.687605 13 6 0 0.940206 -1.374724 -2.208906 14 1 0 1.890187 0.573598 -2.014235 15 1 0 -0.098931 1.790372 -2.893363 16 1 0 -0.154153 -3.087253 -2.880388 17 1 0 1.864573 -1.910223 -2.012174 18 6 0 -1.541960 -1.402884 -2.563083 19 1 0 -1.976291 -1.757937 -1.602889 20 1 0 -2.222877 -1.783761 -3.347065 21 6 0 -1.525150 0.138377 -2.572005 22 1 0 -1.953188 0.514319 -1.617196 23 1 0 -2.195002 0.525030 -3.363031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071017 0.000000 3 C 1.376749 2.260787 0.000000 4 H 2.258298 2.874618 1.071859 0.000000 5 O 2.280323 3.311262 1.412592 2.064879 0.000000 6 O 1.410948 2.063652 2.280229 3.308847 2.329104 7 C 2.300942 3.251286 2.301380 3.250445 1.453478 8 H 3.048633 3.865469 3.050843 3.863650 2.077082 9 H 2.964390 3.920115 2.963485 3.921598 2.083820 10 C 3.045552 3.833937 2.703972 3.268911 2.913722 11 C 2.926115 3.628015 2.191671 2.319674 2.817535 12 C 2.219382 2.325488 2.947784 3.651532 3.804820 13 C 2.711254 3.258316 3.054309 3.851486 3.448487 14 H 3.811115 4.710302 3.334646 3.895550 3.080375 15 H 3.650252 4.417623 2.571641 2.358582 2.921288 16 H 2.602384 2.368113 3.673184 4.438408 4.487654 17 H 3.342084 3.884376 3.821542 4.728362 3.920544 18 C 2.754462 2.640713 3.112519 3.380280 4.306756 19 H 3.815074 3.619832 4.198539 4.429219 5.337470 20 H 2.758223 2.264733 3.283074 3.433174 4.618794 21 C 3.104234 3.368106 2.737350 2.633542 3.854741 22 H 4.192421 4.420916 3.793767 3.604851 4.801462 23 H 3.264669 3.414683 2.733409 2.245699 3.972291 6 7 8 9 10 6 O 0.000000 7 C 1.454244 0.000000 8 H 2.077565 1.097143 0.000000 9 H 2.083450 1.098020 1.863344 0.000000 10 C 3.429439 3.278060 4.355560 2.935970 0.000000 11 C 3.775562 3.679679 4.675946 3.706574 1.368158 12 C 2.840153 3.707518 4.702670 3.732619 2.404516 13 C 2.914558 3.290509 4.366594 2.949820 1.431623 14 H 3.897984 3.373234 4.369242 2.768002 1.086019 15 H 4.455167 4.067761 4.945823 4.127760 2.140480 16 H 2.954918 4.103934 4.981211 4.163245 3.400527 17 H 3.083110 3.390647 4.384637 2.789885 2.176051 18 C 3.866294 4.650540 5.619204 4.841936 2.914161 19 H 4.819254 5.624918 6.625494 5.688988 3.501594 20 H 3.992199 4.956374 5.798991 5.353014 3.844394 21 C 4.294059 4.638144 5.606589 4.831033 2.508173 22 H 5.326887 5.610429 6.610196 5.676295 3.004163 23 H 4.597702 4.935605 5.777149 5.335235 3.386880 11 12 13 14 15 11 C 0.000000 12 C 2.732156 0.000000 13 C 2.404603 1.367171 0.000000 14 H 2.146119 3.375275 2.176309 0.000000 15 H 1.090583 3.811041 3.400899 2.491986 0.000000 16 H 3.808962 1.090078 2.140389 4.281516 4.877955 17 H 3.374839 2.145512 1.086240 2.483955 4.280917 18 C 2.546935 1.507998 2.507465 3.998419 3.519702 19 H 3.273389 2.123219 3.003341 4.533752 4.216669 20 H 3.319705 2.169281 3.386415 4.924517 4.182274 21 C 1.508969 2.546907 2.915355 3.487844 2.206006 22 H 2.124388 3.274629 3.505757 3.864283 2.587504 23 H 2.169489 3.318008 3.843253 4.302368 2.493028 16 17 18 19 20 16 H 0.000000 17 H 2.492879 0.000000 18 C 2.205400 3.487888 0.000000 19 H 2.592156 3.865609 1.112060 0.000000 20 H 2.489276 4.301763 1.106047 1.761710 0.000000 21 C 3.518440 4.000049 1.541378 2.176859 2.186813 22 H 4.219420 4.539792 2.177035 2.272419 2.889005 23 H 4.176912 4.922948 2.187061 2.890998 2.309015 21 22 23 21 C 0.000000 22 H 1.111849 0.000000 23 H 1.106311 1.762534 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 -0.634516 0.674800 -0.982970 2 1 0 -0.234259 1.414270 -1.646338 3 6 0 -0.638179 -0.701760 -0.960463 4 1 0 -0.253057 -1.460091 -1.612764 5 8 0 -1.753025 -1.162240 -0.225281 6 8 0 -1.739792 1.166612 -0.256844 7 6 0 -2.412419 0.013085 0.319153 8 1 0 -3.453285 0.014346 -0.027718 9 1 0 -2.264469 0.027798 1.407061 10 6 0 0.581933 -0.690428 1.452557 11 6 0 1.000744 -1.361709 0.336387 12 6 0 1.037832 1.369951 0.299868 13 6 0 0.597746 0.740948 1.431166 14 1 0 0.065162 -1.199172 2.260990 15 1 0 0.835058 -2.435201 0.238742 16 1 0 0.892078 2.441873 0.165666 17 1 0 0.089202 1.284366 2.222367 18 6 0 2.089895 0.748635 -0.583980 19 1 0 3.078939 1.105068 -0.221454 20 1 0 2.011220 1.120536 -1.622653 21 6 0 2.068896 -0.792480 -0.564732 22 1 0 3.048340 -1.166991 -0.195083 23 1 0 1.976020 -1.188030 -1.593731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9499305 1.0784782 0.9895411 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0089025150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001071 0.000031 -0.000328 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.893015061610E-02 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9998 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 0.002356768 0.005295752 -0.017691519 2 1 -0.000085361 0.000212823 -0.000034698 3 6 0.002288582 -0.005640314 -0.018543515 4 1 0.000074392 -0.000149528 -0.000102434 5 8 -0.000255826 -0.000000193 0.000147801 6 8 -0.000114026 0.000014220 0.000110239 7 6 0.000440850 -0.000069667 -0.000018690 8 1 -0.000184373 0.000014682 -0.000104315 9 1 -0.000177390 0.000005751 0.000031619 10 6 -0.000027293 0.000195451 -0.000100405 11 6 -0.002119840 0.006479927 0.018437969 12 6 -0.002072944 -0.006183389 0.017487857 13 6 -0.000005896 -0.000171853 -0.000092609 14 1 0.000054818 0.000014653 0.000103849 15 1 0.000033273 -0.000129441 0.000016494 16 1 0.000034528 0.000123364 -0.000009674 17 1 0.000044353 -0.000002939 0.000101110 18 6 -0.000362176 -0.000090888 0.000052114 19 1 0.000060295 0.000026669 0.000035282 20 1 0.000105060 -0.000077505 -0.000040872 21 6 -0.000184589 0.000132228 0.000024130 22 1 0.000068286 -0.000025581 0.000021090 23 1 0.000028511 0.000025779 0.000169178 ------------------------------------------------------------------- Cartesian Forces: Max 0.018543515 RMS 0.004604951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018354285 RMS 0.002316034 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 7 8 9 10 11 12 DE= -1.14D-05 DEPred=-1.02D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 2.4243D+00 1.0476D-01 Trust test= 1.12D+00 RLast= 3.49D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00473 0.00648 0.00703 0.01404 0.01544 Eigenvalues --- 0.01837 0.02049 0.02111 0.02201 0.02329 Eigenvalues --- 0.02584 0.02684 0.03662 0.03885 0.04163 Eigenvalues --- 0.04616 0.05129 0.05418 0.07061 0.07347 Eigenvalues --- 0.07792 0.07913 0.09879 0.11464 0.11778 Eigenvalues --- 0.11938 0.13648 0.14154 0.14735 0.15092 Eigenvalues --- 0.15630 0.15738 0.16212 0.18589 0.19700 Eigenvalues --- 0.20246 0.22814 0.23743 0.27353 0.29281 Eigenvalues --- 0.31954 0.33179 0.33299 0.33729 0.34080 Eigenvalues --- 0.34432 0.34539 0.34852 0.34965 0.35088 Eigenvalues --- 0.35104 0.35607 0.36401 0.37789 0.39073 Eigenvalues --- 0.39929 0.45019 0.49448 0.52395 0.54693 Eigenvalues --- 0.595711000.000001000.000001000.000001000.00000 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 9 8 RFO step: Lambda=-2.38453437D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15687 -0.08314 -0.13360 0.03502 0.02485 Iteration 1 RMS(Cart)= 0.00190715 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02393 -0.00004 -0.00016 -0.00032 -0.00048 2.02345 R2 2.60168 0.00001 -0.00066 0.00070 0.00003 2.60171 R3 2.66630 -0.00014 -0.00035 0.00023 -0.00011 2.66619 R4 4.19402 0.01753 0.00000 0.00000 0.00000 4.19402 R5 4.27973 0.00082 0.00120 0.00242 0.00362 4.28334 R6 2.02552 0.00007 -0.00003 -0.00032 -0.00035 2.02517 R7 2.66941 -0.00025 -0.00046 0.00001 -0.00044 2.66897 R8 4.14166 0.01835 0.00000 0.00000 0.00000 4.14166 R9 4.24376 0.00099 0.00208 0.00723 0.00931 4.25306 R10 2.74668 0.00017 -0.00033 0.00068 0.00035 2.74703 R11 2.74812 0.00010 -0.00033 0.00052 0.00020 2.74832 R12 2.07330 0.00001 0.00002 0.00017 0.00019 2.07349 R13 2.07496 -0.00008 -0.00014 -0.00013 -0.00027 2.07468 R14 2.58544 0.00008 -0.00018 0.00022 0.00004 2.58549 R15 2.70537 0.00038 0.00030 0.00054 0.00084 2.70621 R16 2.05228 0.00007 -0.00004 0.00023 0.00019 2.05246 R17 2.06090 -0.00013 -0.00004 -0.00035 -0.00038 2.06052 R18 2.85154 0.00002 -0.00025 0.00041 0.00016 2.85170 R19 2.58358 0.00016 -0.00012 0.00020 0.00008 2.58366 R20 2.05995 -0.00012 0.00000 -0.00031 -0.00031 2.05964 R21 2.84970 0.00015 -0.00020 0.00072 0.00051 2.85022 R22 2.05270 0.00006 -0.00003 0.00016 0.00013 2.05283 R23 2.10149 0.00000 -0.00006 0.00015 0.00009 2.10158 R24 2.09013 0.00061 0.00024 0.00005 0.00029 2.09042 R25 2.91278 0.00036 -0.00024 0.00084 0.00060 2.91339 R26 2.10109 -0.00002 -0.00010 0.00012 0.00002 2.10111 R27 2.09062 0.00046 0.00020 -0.00018 0.00002 2.09065 A1 2.34824 -0.00030 0.00010 -0.00113 -0.00103 2.34721 A2 1.95072 0.00028 0.00009 0.00103 0.00112 1.95184 A3 1.91561 0.00008 0.00014 0.00010 0.00024 1.91585 A4 1.84888 0.00060 0.00008 0.00014 0.00022 1.84910 A5 2.34129 -0.00023 0.00025 -0.00075 -0.00050 2.34079 A6 1.91404 0.00007 0.00019 -0.00011 0.00008 1.91412 A7 1.94945 0.00023 -0.00004 0.00072 0.00068 1.95012 A8 1.83980 0.00071 0.00038 0.00013 0.00051 1.84031 A9 1.86439 -0.00007 -0.00014 0.00041 0.00026 1.86465 A10 1.86468 -0.00011 -0.00017 0.00022 0.00005 1.86473 A11 1.85795 0.00003 0.00025 -0.00013 0.00012 1.85807 A12 1.88904 -0.00005 -0.00012 -0.00057 -0.00068 1.88836 A13 1.89740 -0.00007 -0.00018 -0.00037 -0.00054 1.89686 A14 1.88880 -0.00003 -0.00003 -0.00038 -0.00040 1.88839 A15 1.89598 -0.00006 -0.00027 -0.00028 -0.00055 1.89543 A16 2.02758 0.00019 0.00034 0.00159 0.00193 2.02951 A17 2.06575 0.00007 0.00015 0.00014 0.00029 2.06604 A18 2.12130 0.00001 -0.00005 0.00050 0.00044 2.12174 A19 2.07687 -0.00007 -0.00018 -0.00032 -0.00051 2.07636 A20 2.10539 0.00008 0.00030 0.00005 0.00035 2.10574 A21 2.11623 -0.00021 -0.00068 -0.00063 -0.00131 2.11492 A22 2.01019 0.00012 0.00041 0.00032 0.00073 2.01092 A23 2.10743 0.00008 0.00029 0.00004 0.00033 2.10776 A24 2.11765 -0.00021 -0.00056 -0.00038 -0.00095 2.11670 A25 2.01117 0.00012 0.00037 0.00025 0.00063 2.01180 A26 2.06680 0.00011 0.00016 0.00019 0.00035 2.06716 A27 2.07617 -0.00010 -0.00021 -0.00038 -0.00059 2.07558 A28 2.12146 -0.00001 -0.00003 0.00045 0.00042 2.12188 A29 1.87272 -0.00054 0.00002 -0.00057 -0.00054 1.87217 A30 1.94147 0.00076 -0.00024 -0.00002 -0.00026 1.94121 A31 1.97699 0.00000 0.00017 -0.00009 0.00008 1.97708 A32 1.83551 -0.00010 0.00036 0.00008 0.00044 1.83595 A33 1.90552 0.00035 -0.00037 -0.00032 -0.00069 1.90483 A34 1.92511 -0.00048 0.00006 0.00087 0.00093 1.92603 A35 1.69507 0.00346 -0.00016 0.00003 -0.00013 1.69494 A36 1.97607 0.00018 0.00032 0.00016 0.00048 1.97655 A37 1.87336 -0.00066 -0.00006 -0.00048 -0.00054 1.87282 A38 1.94029 0.00072 -0.00015 -0.00017 -0.00033 1.93996 A39 1.90597 0.00038 -0.00030 -0.00017 -0.00047 1.90549 A40 1.92517 -0.00058 -0.00009 0.00061 0.00053 1.92571 A41 1.83667 -0.00005 0.00027 0.00000 0.00027 1.83694 A42 1.70573 0.00328 -0.00092 -0.00175 -0.00268 1.70305 D1 -1.08535 0.00068 0.00037 -0.00178 -0.00142 -1.08677 D2 2.49867 0.00042 -0.00067 -0.00195 -0.00262 2.49604 D3 -0.02147 -0.00002 -0.00005 -0.00058 -0.00064 -0.02211 D4 -2.69842 -0.00030 -0.00115 -0.00043 -0.00158 -2.69999 D5 2.68395 0.00028 0.00097 -0.00025 0.00072 2.68466 D6 0.00701 0.00000 -0.00013 -0.00009 -0.00022 0.00678 D7 2.87905 0.00004 -0.00034 -0.00244 -0.00278 2.87627 D8 0.06765 -0.00003 -0.00111 -0.00216 -0.00328 0.06437 D9 -0.53416 -0.00072 -0.00002 0.00273 0.00271 -0.53145 D10 1.10815 -0.00064 -0.00029 0.00227 0.00198 1.11014 D11 -2.50485 -0.00039 0.00088 0.00194 0.00282 -2.50203 D12 -0.07875 0.00004 0.00132 0.00231 0.00363 -0.07512 D13 -2.86697 -0.00005 0.00042 0.00280 0.00322 -2.86375 D14 0.52923 0.00108 0.00047 -0.00218 -0.00171 0.52752 D15 0.11728 -0.00006 -0.00195 -0.00356 -0.00550 0.11178 D16 2.14428 -0.00011 -0.00190 -0.00434 -0.00624 2.13804 D17 -1.92224 0.00004 -0.00168 -0.00298 -0.00465 -1.92689 D18 -0.11324 0.00006 0.00187 0.00352 0.00539 -0.10785 D19 -2.14040 0.00012 0.00189 0.00443 0.00632 -2.13408 D20 1.92723 -0.00004 0.00166 0.00288 0.00454 1.93178 D21 -2.94412 0.00004 0.00064 -0.00019 0.00045 -2.94368 D22 0.55262 0.00003 0.00044 0.00061 0.00105 0.55367 D23 -0.01435 0.00006 0.00016 0.00145 0.00160 -0.01275 D24 -2.80079 0.00006 -0.00005 0.00225 0.00220 -2.79859 D25 -0.00664 -0.00001 0.00000 0.00042 0.00043 -0.00622 D26 2.93141 0.00003 -0.00043 0.00188 0.00145 2.93286 D27 -2.94192 -0.00005 0.00046 -0.00127 -0.00081 -2.94273 D28 -0.00387 0.00000 0.00002 0.00019 0.00021 -0.00365 D29 -0.52270 -0.00003 -0.00061 -0.00145 -0.00206 -0.52477 D30 1.58197 0.00010 -0.00083 -0.00190 -0.00273 1.57924 D31 -2.70131 0.00003 -0.00062 -0.00226 -0.00288 -2.70420 D32 2.95585 -0.00003 -0.00080 -0.00065 -0.00145 2.95440 D33 -1.22267 0.00010 -0.00102 -0.00109 -0.00211 -1.22478 D34 0.77724 0.00003 -0.00081 -0.00146 -0.00227 0.77497 D35 2.93782 -0.00003 -0.00072 -0.00033 -0.00106 2.93677 D36 0.00530 -0.00006 -0.00025 -0.00173 -0.00199 0.00332 D37 -0.54356 -0.00004 -0.00031 -0.00058 -0.00089 -0.54445 D38 2.80710 -0.00007 0.00016 -0.00198 -0.00182 2.80528 D39 -1.58229 -0.00004 0.00045 0.00043 0.00089 -1.58140 D40 2.70213 -0.00001 0.00014 0.00067 0.00080 2.70293 D41 0.52196 0.00002 0.00011 -0.00041 -0.00029 0.52166 D42 1.23711 -0.00005 0.00085 0.00016 0.00101 1.23812 D43 -0.76167 -0.00002 0.00053 0.00040 0.00093 -0.76074 D44 -2.94184 0.00001 0.00050 -0.00067 -0.00017 -2.94201 D45 -0.55936 -0.00123 0.00010 -0.00081 -0.00071 -0.56007 D46 -2.58118 -0.00091 -0.00001 -0.00018 -0.00018 -2.58136 D47 1.64963 -0.00103 0.00019 -0.00028 -0.00009 1.64955 D48 -0.00139 -0.00001 0.00031 0.00128 0.00160 0.00021 D49 -2.08745 0.00045 0.00039 0.00191 0.00230 -2.08516 D50 2.18537 0.00062 0.00029 0.00166 0.00195 2.18732 D51 2.08416 -0.00045 0.00020 0.00029 0.00049 2.08465 D52 -0.00191 0.00001 0.00027 0.00091 0.00119 -0.00072 D53 -2.01227 0.00018 0.00017 0.00067 0.00084 -2.01143 D54 -2.19037 -0.00065 0.00046 0.00069 0.00114 -2.18922 D55 2.00675 -0.00019 0.00053 0.00131 0.00184 2.00860 D56 -0.00360 -0.00001 0.00043 0.00107 0.00149 -0.00211 D57 0.54147 0.00154 0.00019 0.00168 0.00186 0.54333 D58 -1.66548 0.00120 -0.00005 0.00113 0.00107 -1.66441 D59 2.56412 0.00108 0.00019 0.00103 0.00121 2.56533 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.006776 0.001800 NO RMS Displacement 0.001907 0.001200 NO Predicted change in Energy=-3.820021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088819 -1.328028 -4.783230 2 1 0 -0.659559 -2.072626 -4.962217 3 6 0 0.097567 0.048690 -4.775647 4 1 0 -0.642538 0.800483 -4.964157 5 8 0 1.401105 0.517371 -5.051116 6 8 0 1.385998 -1.812020 -5.054670 7 6 0 2.259941 -0.652389 -5.135977 8 1 0 2.740352 -0.653876 -6.122461 9 1 0 2.932079 -0.658899 -4.267923 10 6 0 0.954383 0.058078 -2.212569 11 6 0 -0.139050 0.718703 -2.702361 12 6 0 -0.169380 -2.014493 -2.688532 13 6 0 0.939313 -1.373904 -2.209243 14 1 0 1.888726 0.574750 -2.013312 15 1 0 -0.100465 1.791322 -2.894533 16 1 0 -0.153579 -3.086971 -2.882054 17 1 0 1.863889 -1.908559 -2.010820 18 6 0 -1.542457 -1.403042 -2.563367 19 1 0 -1.975708 -1.758308 -1.602710 20 1 0 -2.223588 -1.784368 -3.347161 21 6 0 -1.525917 0.138548 -2.570949 22 1 0 -1.951836 0.513072 -1.614622 23 1 0 -2.197294 0.526352 -3.360133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070762 0.000000 3 C 1.376767 2.260095 0.000000 4 H 2.257914 2.873160 1.071673 0.000000 5 O 2.280209 3.310940 1.412358 2.064991 0.000000 6 O 1.410887 2.064163 2.280384 3.308824 2.329442 7 C 2.301020 3.251268 2.301567 3.250345 1.453664 8 H 3.046088 3.862437 3.048249 3.860152 2.076821 9 H 2.966041 3.921802 2.965287 3.923318 2.083479 10 C 3.046110 3.834745 2.702515 3.266888 2.909958 11 C 2.927635 3.628967 2.191671 2.318601 2.815894 12 C 2.219382 2.326649 2.946868 3.650539 3.802441 13 C 2.711245 3.259367 3.052661 3.849644 3.444765 14 H 3.812174 4.711517 3.333989 3.894321 3.077225 15 H 3.651486 4.417918 2.571881 2.357743 2.920362 16 H 2.601366 2.368964 3.671667 4.436950 4.484768 17 H 3.342775 3.886574 3.820339 4.726868 3.916976 18 C 2.755808 2.642410 3.113099 3.380705 4.305976 19 H 3.816166 3.621786 4.198957 4.429908 5.336017 20 H 2.760030 2.266646 3.284576 3.434509 4.619509 21 C 3.106832 3.370168 2.739428 2.635519 3.855151 22 H 4.194520 4.422919 3.795758 3.607805 4.801221 23 H 3.269593 3.418478 2.738289 2.250624 3.975925 6 7 8 9 10 6 O 0.000000 7 C 1.454349 0.000000 8 H 2.077439 1.097246 0.000000 9 H 2.083032 1.097875 1.864429 0.000000 10 C 3.429445 3.279567 4.357043 2.941057 0.000000 11 C 3.776730 3.682056 4.676753 3.712223 1.368180 12 C 2.838803 3.707683 4.702094 3.735124 2.405189 13 C 2.913404 3.290959 4.367546 2.953050 1.432065 14 H 3.898623 3.375605 4.372630 2.773760 1.086117 15 H 4.456438 4.070297 4.946591 4.133535 2.140540 16 H 2.952297 4.102735 4.979461 4.163826 3.401047 17 H 3.082649 3.391376 4.387256 2.792345 2.176135 18 C 3.866484 4.651885 5.618795 4.845691 2.914127 19 H 4.818712 5.625634 6.624889 5.691962 3.500946 20 H 3.993177 4.958152 5.798363 5.356807 3.844659 21 C 4.295676 4.640870 5.607337 4.836256 2.507349 22 H 5.327393 5.612246 6.610523 5.680329 3.001777 23 H 4.602110 4.940647 5.779598 5.342225 3.386628 11 12 13 14 15 11 C 0.000000 12 C 2.733399 0.000000 13 C 2.405210 1.367214 0.000000 14 H 2.146482 3.375781 2.176470 0.000000 15 H 1.090381 3.812009 3.401384 2.492685 0.000000 16 H 3.809942 1.089913 2.140488 4.281813 4.878598 17 H 3.375278 2.145857 1.086309 2.483434 4.281209 18 C 2.547680 1.508269 2.507077 3.998404 3.520365 19 H 3.273855 2.123079 3.002166 4.532726 4.217252 20 H 3.320607 2.169451 3.386338 4.925009 4.183071 21 C 1.509056 2.547470 2.914739 3.487265 2.206418 22 H 2.124065 3.273991 3.503284 3.861693 2.588371 23 H 2.169339 3.319544 3.843673 4.302537 2.492714 16 17 18 19 20 16 H 0.000000 17 H 2.493568 0.000000 18 C 2.205937 3.487699 0.000000 19 H 2.592725 3.864148 1.112108 0.000000 20 H 2.489585 4.302174 1.106202 1.762167 0.000000 21 C 3.519101 3.999397 1.541698 2.176663 2.187889 22 H 4.219055 4.536631 2.176971 2.271536 2.890289 23 H 4.178688 4.923682 2.187741 2.890900 2.310906 21 22 23 21 C 0.000000 22 H 1.111862 0.000000 23 H 1.106323 1.762735 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 -0.635818 0.677100 -0.982029 2 1 0 -0.236167 1.417164 -1.644687 3 6 0 -0.637910 -0.699517 -0.961829 4 1 0 -0.252295 -1.455807 -1.615901 5 8 0 -1.750789 -1.162505 -0.225692 6 8 0 -1.740440 1.166747 -0.253565 7 6 0 -2.413868 0.011335 0.317966 8 1 0 -3.453111 0.011617 -0.034059 9 1 0 -2.269213 0.024541 1.406190 10 6 0 0.582151 -0.694938 1.449606 11 6 0 1.002056 -1.363004 0.331893 12 6 0 1.035861 1.370032 0.302881 13 6 0 0.596498 0.736950 1.432235 14 1 0 0.066376 -1.206047 2.257316 15 1 0 0.837242 -2.436119 0.230948 16 1 0 0.888182 2.441848 0.171311 17 1 0 0.088016 1.277093 2.225809 18 6 0 2.089713 0.751993 -0.581597 19 1 0 3.077778 1.108603 -0.216438 20 1 0 2.011673 1.126883 -1.619406 21 6 0 2.071201 -0.789510 -0.565483 22 1 0 3.050324 -1.162652 -0.193571 23 1 0 1.981724 -1.183703 -1.595316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9504309 1.0784899 0.9891643 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9978653124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001270 0.000116 -0.000380 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.893489725473E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 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 0.002353404 0.005457237 -0.017527292 2 1 -0.000110646 0.000074102 -0.000035085 3 6 0.002251262 -0.005733677 -0.018524344 4 1 0.000016863 -0.000068228 -0.000126287 5 8 -0.000144238 0.000029175 0.000016402 6 8 -0.000139347 0.000023025 0.000018334 7 6 0.000224813 -0.000046736 -0.000002543 8 1 -0.000087938 0.000002325 -0.000011402 9 1 -0.000084446 0.000009927 0.000004819 10 6 0.000017045 -0.000107421 0.000010290 11 6 -0.002082718 0.006145947 0.018571294 12 6 -0.002115007 -0.005873229 0.017527649 13 6 0.000018185 0.000107380 -0.000017946 14 1 0.000006256 -0.000003615 0.000015897 15 1 0.000009081 -0.000075860 0.000003473 16 1 0.000006268 0.000079086 0.000011705 17 1 -0.000000759 0.000001378 0.000023620 18 6 -0.000224178 -0.000055901 -0.000023048 19 1 0.000029396 0.000009039 -0.000015585 20 1 0.000164955 0.000044837 0.000035604 21 6 -0.000179956 0.000053975 -0.000137175 22 1 0.000037296 -0.000019853 0.000003823 23 1 0.000034410 -0.000052914 0.000177796 ------------------------------------------------------------------- Cartesian Forces: Max 0.018571294 RMS 0.004595484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018369064 RMS 0.002319440 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 7 8 9 10 11 12 13 DE= -4.75D-06 DEPred=-3.82D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 2.4243D+00 6.4798D-02 Trust test= 1.24D+00 RLast= 2.16D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00442 0.00612 0.00730 0.01405 0.01534 Eigenvalues --- 0.01838 0.02049 0.02109 0.02201 0.02309 Eigenvalues --- 0.02452 0.02661 0.03683 0.03862 0.03973 Eigenvalues --- 0.04686 0.05120 0.05382 0.07056 0.07353 Eigenvalues --- 0.07811 0.07936 0.09384 0.11458 0.11775 Eigenvalues --- 0.12103 0.13646 0.13942 0.14733 0.15091 Eigenvalues --- 0.15632 0.15752 0.16217 0.18607 0.19872 Eigenvalues --- 0.20247 0.22749 0.23748 0.27687 0.29254 Eigenvalues --- 0.31813 0.33199 0.33228 0.33754 0.33902 Eigenvalues --- 0.34374 0.34567 0.34731 0.34969 0.35090 Eigenvalues --- 0.35107 0.35772 0.36671 0.38759 0.39630 Eigenvalues --- 0.40108 0.45090 0.49118 0.52368 0.55875 Eigenvalues --- 0.596811000.000001000.000001000.000001000.00000 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 9 RFO step: Lambda=-2.22893722D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37290 -0.35249 -0.08594 0.05512 0.01042 Iteration 1 RMS(Cart)= 0.00089873 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02345 0.00004 -0.00016 0.00002 -0.00014 2.02331 R2 2.60171 -0.00002 0.00034 0.00001 0.00035 2.60206 R3 2.66619 -0.00016 -0.00008 -0.00033 -0.00041 2.66578 R4 4.19402 0.01759 0.00000 0.00000 0.00000 4.19402 R5 4.28334 0.00073 0.00030 0.00021 0.00050 4.28384 R6 2.02517 0.00008 -0.00011 -0.00005 -0.00016 2.02501 R7 2.66897 -0.00014 -0.00023 -0.00021 -0.00044 2.66853 R8 4.14166 0.01837 0.00000 0.00000 0.00000 4.14166 R9 4.25306 0.00096 0.00174 0.00417 0.00591 4.25897 R10 2.74703 0.00013 0.00032 0.00002 0.00035 2.74737 R11 2.74832 0.00009 0.00023 -0.00004 0.00020 2.74852 R12 2.07349 -0.00003 0.00001 -0.00009 -0.00008 2.07341 R13 2.07468 -0.00005 -0.00012 -0.00013 -0.00025 2.07443 R14 2.58549 0.00004 0.00004 0.00004 0.00009 2.58557 R15 2.70621 -0.00004 0.00014 -0.00045 -0.00030 2.70591 R16 2.05246 0.00001 0.00012 -0.00008 0.00004 2.05250 R17 2.06052 -0.00007 -0.00028 -0.00008 -0.00036 2.06016 R18 2.85170 -0.00003 0.00013 0.00011 0.00024 2.85194 R19 2.58366 0.00007 0.00007 0.00001 0.00008 2.58374 R20 2.05964 -0.00008 -0.00025 -0.00012 -0.00036 2.05927 R21 2.85022 0.00000 0.00031 0.00000 0.00031 2.85053 R22 2.05283 0.00000 0.00008 -0.00007 0.00001 2.05284 R23 2.10158 -0.00003 -0.00002 -0.00006 -0.00008 2.10150 R24 2.09042 0.00046 -0.00003 -0.00032 -0.00035 2.09007 R25 2.91339 0.00009 0.00008 -0.00003 0.00005 2.91344 R26 2.10111 -0.00002 -0.00008 0.00002 -0.00006 2.10105 R27 2.09065 0.00048 -0.00019 -0.00035 -0.00054 2.09010 A1 2.34721 -0.00029 -0.00077 -0.00056 -0.00133 2.34588 A2 1.95184 0.00025 0.00059 0.00023 0.00082 1.95266 A3 1.91585 0.00009 0.00006 0.00006 0.00013 1.91597 A4 1.84910 0.00058 -0.00017 -0.00013 -0.00029 1.84881 A5 2.34079 -0.00021 -0.00056 -0.00056 -0.00111 2.33968 A6 1.91412 0.00006 -0.00003 0.00008 0.00005 1.91417 A7 1.95012 0.00022 0.00041 0.00003 0.00044 1.95057 A8 1.84031 0.00057 -0.00012 -0.00042 -0.00054 1.83977 A9 1.86465 -0.00010 0.00013 -0.00016 -0.00003 1.86462 A10 1.86473 -0.00009 0.00003 -0.00008 -0.00005 1.86468 A11 1.85807 0.00004 -0.00010 0.00013 0.00004 1.85811 A12 1.88836 -0.00003 -0.00038 -0.00015 -0.00053 1.88783 A13 1.89686 -0.00004 -0.00033 -0.00010 -0.00043 1.89643 A14 1.88839 -0.00002 -0.00023 -0.00019 -0.00042 1.88797 A15 1.89543 -0.00003 -0.00031 0.00004 -0.00027 1.89516 A16 2.02951 0.00008 0.00124 0.00027 0.00151 2.03102 A17 2.06604 0.00000 0.00000 0.00005 0.00006 2.06609 A18 2.12174 0.00001 0.00023 -0.00005 0.00018 2.12192 A19 2.07636 -0.00001 -0.00017 -0.00003 -0.00020 2.07616 A20 2.10574 0.00003 0.00013 0.00002 0.00015 2.10590 A21 2.11492 -0.00005 -0.00045 -0.00012 -0.00057 2.11435 A22 2.01092 0.00002 0.00028 0.00009 0.00037 2.01129 A23 2.10776 0.00002 0.00012 0.00000 0.00012 2.10788 A24 2.11670 -0.00006 -0.00037 0.00006 -0.00031 2.11639 A25 2.01180 0.00003 0.00025 -0.00002 0.00023 2.01203 A26 2.06716 0.00005 0.00005 0.00010 0.00015 2.06730 A27 2.07558 -0.00004 -0.00020 -0.00001 -0.00021 2.07537 A28 2.12188 -0.00002 0.00021 -0.00009 0.00012 2.12201 A29 1.87217 -0.00052 -0.00015 -0.00018 -0.00033 1.87185 A30 1.94121 0.00080 -0.00038 0.00036 -0.00003 1.94118 A31 1.97708 -0.00003 -0.00008 -0.00001 -0.00009 1.97699 A32 1.83595 -0.00015 0.00056 -0.00014 0.00042 1.83637 A33 1.90483 0.00038 -0.00024 0.00000 -0.00023 1.90460 A34 1.92603 -0.00048 0.00031 -0.00005 0.00027 1.92630 A35 1.69494 0.00344 0.00075 -0.00003 0.00071 1.69566 A36 1.97655 0.00005 0.00010 -0.00002 0.00008 1.97662 A37 1.87282 -0.00062 -0.00007 -0.00038 -0.00045 1.87237 A38 1.93996 0.00085 -0.00058 0.00063 0.00005 1.94001 A39 1.90549 0.00039 -0.00013 -0.00024 -0.00037 1.90512 A40 1.92571 -0.00058 0.00015 0.00016 0.00031 1.92602 A41 1.83694 -0.00010 0.00057 -0.00021 0.00036 1.83730 A42 1.70305 0.00342 0.00005 -0.00086 -0.00082 1.70223 D1 -1.08677 0.00066 -0.00122 -0.00074 -0.00197 -1.08874 D2 2.49604 0.00046 -0.00097 0.00001 -0.00096 2.49508 D3 -0.02211 0.00005 -0.00028 -0.00031 -0.00059 -0.02270 D4 -2.69999 -0.00024 0.00004 0.00090 0.00094 -2.69905 D5 2.68466 0.00028 -0.00043 -0.00101 -0.00144 2.68322 D6 0.00678 0.00000 -0.00011 0.00020 0.00009 0.00687 D7 2.87627 0.00003 -0.00089 -0.00103 -0.00192 2.87435 D8 0.06437 -0.00001 -0.00044 -0.00029 -0.00073 0.06364 D9 -0.53145 -0.00089 0.00166 0.00017 0.00183 -0.52962 D10 1.11014 -0.00067 0.00131 0.00168 0.00300 1.11313 D11 -2.50203 -0.00041 0.00089 0.00046 0.00135 -2.50067 D12 -0.07512 0.00002 0.00061 -0.00002 0.00060 -0.07452 D13 -2.86375 -0.00008 0.00112 0.00108 0.00219 -2.86156 D14 0.52752 0.00094 -0.00090 -0.00198 -0.00288 0.52463 D15 0.11178 -0.00003 -0.00087 -0.00015 -0.00102 0.11076 D16 2.13804 -0.00004 -0.00137 -0.00038 -0.00175 2.13628 D17 -1.92689 0.00001 -0.00029 -0.00022 -0.00051 -1.92740 D18 -0.10785 0.00002 0.00082 0.00026 0.00108 -0.10677 D19 -2.13408 0.00004 0.00141 0.00046 0.00188 -2.13220 D20 1.93178 -0.00002 0.00022 0.00023 0.00046 1.93223 D21 -2.94368 0.00006 0.00068 -0.00001 0.00067 -2.94300 D22 0.55367 0.00004 0.00075 0.00002 0.00077 0.55444 D23 -0.01275 0.00003 0.00100 -0.00015 0.00086 -0.01189 D24 -2.79859 0.00001 0.00107 -0.00012 0.00095 -2.79764 D25 -0.00622 -0.00003 0.00016 0.00016 0.00032 -0.00589 D26 2.93286 -0.00002 0.00052 0.00015 0.00068 2.93354 D27 -2.94273 0.00000 -0.00020 0.00030 0.00010 -2.94263 D28 -0.00365 0.00001 0.00016 0.00029 0.00045 -0.00320 D29 -0.52477 -0.00001 -0.00105 -0.00049 -0.00154 -0.52631 D30 1.57924 0.00009 -0.00120 -0.00106 -0.00226 1.57697 D31 -2.70420 0.00006 -0.00087 -0.00120 -0.00206 -2.70626 D32 2.95440 -0.00003 -0.00097 -0.00046 -0.00143 2.95298 D33 -1.22478 0.00007 -0.00112 -0.00103 -0.00214 -1.22692 D34 0.77497 0.00004 -0.00078 -0.00116 -0.00194 0.77303 D35 2.93677 -0.00001 -0.00081 -0.00001 -0.00081 2.93595 D36 0.00332 -0.00001 -0.00113 -0.00001 -0.00114 0.00218 D37 -0.54445 -0.00004 -0.00076 0.00013 -0.00062 -0.54508 D38 2.80528 -0.00004 -0.00108 0.00013 -0.00095 2.80434 D39 -1.58140 -0.00004 0.00080 -0.00053 0.00027 -1.58113 D40 2.70293 0.00003 0.00042 -0.00045 -0.00003 2.70290 D41 0.52166 0.00006 0.00036 -0.00066 -0.00030 0.52136 D42 1.23812 -0.00006 0.00083 -0.00040 0.00044 1.23855 D43 -0.76074 0.00001 0.00045 -0.00031 0.00014 -0.76060 D44 -2.94201 0.00003 0.00039 -0.00052 -0.00013 -2.94214 D45 -0.56007 -0.00122 -0.00026 0.00001 -0.00025 -0.56031 D46 -2.58136 -0.00090 -0.00021 0.00013 -0.00008 -2.58145 D47 1.64955 -0.00102 -0.00040 0.00022 -0.00018 1.64937 D48 0.00021 -0.00005 0.00047 0.00077 0.00124 0.00145 D49 -2.08516 0.00044 0.00059 0.00142 0.00201 -2.08314 D50 2.18732 0.00066 -0.00010 0.00172 0.00162 2.18894 D51 2.08465 -0.00047 0.00008 0.00053 0.00061 2.08526 D52 -0.00072 0.00001 0.00020 0.00119 0.00138 0.00066 D53 -2.01143 0.00023 -0.00050 0.00148 0.00099 -2.01044 D54 -2.18922 -0.00071 0.00079 0.00034 0.00113 -2.18809 D55 2.00860 -0.00022 0.00091 0.00100 0.00190 2.01050 D56 -0.00211 0.00000 0.00021 0.00129 0.00151 -0.00060 D57 0.54333 0.00141 0.00049 0.00103 0.00151 0.54485 D58 -1.66441 0.00115 0.00067 0.00047 0.00114 -1.66327 D59 2.56533 0.00104 0.00043 0.00078 0.00121 2.56655 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003614 0.001800 NO RMS Displacement 0.000899 0.001200 YES Predicted change in Energy=-1.056133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089247 -1.328276 -4.783476 2 1 0 -0.659863 -2.071720 -4.963751 3 6 0 0.098099 0.048624 -4.775745 4 1 0 -0.642326 0.799587 -4.965811 5 8 0 1.401541 0.517224 -5.050596 6 8 0 1.386260 -1.812431 -5.054284 7 6 0 2.260300 -0.652776 -5.136071 8 1 0 2.739222 -0.654176 -6.123231 9 1 0 2.932342 -0.659290 -4.268108 10 6 0 0.953986 0.058367 -2.212333 11 6 0 -0.139291 0.718954 -2.702650 12 6 0 -0.169302 -2.014372 -2.688701 13 6 0 0.938976 -1.373455 -2.208772 14 1 0 1.888306 0.574927 -2.012575 15 1 0 -0.100592 1.791240 -2.895571 16 1 0 -0.153066 -3.086565 -2.882682 17 1 0 1.863480 -1.907841 -2.009255 18 6 0 -1.542637 -1.403064 -2.563699 19 1 0 -1.975667 -1.758633 -1.603105 20 1 0 -2.223368 -1.784160 -3.347691 21 6 0 -1.526115 0.138557 -2.570387 22 1 0 -1.950527 0.512112 -1.613049 23 1 0 -2.198206 0.527050 -3.358220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070688 0.000000 3 C 1.376951 2.259582 0.000000 4 H 2.257487 2.871361 1.071588 0.000000 5 O 2.280207 3.310523 1.412123 2.065021 0.000000 6 O 1.410668 2.064472 2.280453 3.308418 2.329708 7 C 2.300890 3.251223 2.301502 3.250167 1.453848 8 H 3.044950 3.861036 3.047159 3.858486 2.076563 9 H 2.965861 3.922092 2.965092 3.923437 2.083224 10 C 3.046527 3.835633 2.702539 3.267913 2.909741 11 C 2.928007 3.629247 2.191671 2.319794 2.815619 12 C 2.219382 2.328045 2.946728 3.650663 3.801983 13 C 2.711675 3.260946 3.052660 3.850180 3.444503 14 H 3.812701 4.712467 3.334208 3.895661 3.077311 15 H 3.651248 4.417309 2.571234 2.358547 2.919530 16 H 2.600637 2.370149 3.670992 4.436325 4.483743 17 H 3.343666 3.888852 3.820706 4.727627 3.917153 18 C 2.756094 2.643226 3.113288 3.381179 4.305851 19 H 3.816260 3.622611 4.199087 4.430584 5.335753 20 H 2.759982 2.266913 3.284455 3.434203 4.619115 21 C 3.107855 3.371040 2.740395 2.637441 3.855645 22 H 4.195155 4.423710 3.796622 3.610408 4.801367 23 H 3.272008 3.420210 2.740673 2.253749 3.977740 6 7 8 9 10 6 O 0.000000 7 C 1.454454 0.000000 8 H 2.077187 1.097202 0.000000 9 H 2.082828 1.097744 1.865155 0.000000 10 C 3.429786 3.280309 4.357741 2.941961 0.000000 11 C 3.776957 3.682557 4.676719 3.712835 1.368225 12 C 2.838404 3.707631 4.701663 3.735099 2.405191 13 C 2.913710 3.291558 4.368208 2.953710 1.431904 14 H 3.899169 3.376664 4.374042 2.775019 1.086136 15 H 4.456144 4.070242 4.945947 4.133720 2.140513 16 H 2.951067 4.101881 4.978253 4.163028 3.400812 17 H 3.083674 3.392585 4.389009 2.793521 2.175866 18 C 3.866398 4.652136 5.618311 4.845993 2.914166 19 H 4.818307 5.625672 6.624314 5.692042 3.500787 20 H 3.992828 4.957985 5.797222 5.356664 3.844414 21 C 4.296280 4.641754 5.607515 4.837009 2.507096 22 H 5.327265 5.612461 6.610274 5.680135 3.000204 23 H 4.604150 4.942775 5.780897 5.343952 3.386597 11 12 13 14 15 11 C 0.000000 12 C 2.733526 0.000000 13 C 2.405151 1.367255 0.000000 14 H 2.146648 3.375702 2.176215 0.000000 15 H 1.090190 3.811850 3.401130 2.492953 0.000000 16 H 3.809800 1.089720 2.140433 4.281449 4.878104 17 H 3.375195 2.145973 1.086317 2.482894 4.280927 18 C 2.547872 1.508434 2.507041 3.998445 3.520400 19 H 3.274097 2.122941 3.001723 4.532489 4.217579 20 H 3.320397 2.169436 3.386183 4.924804 4.182592 21 C 1.509183 2.547556 2.914381 3.487097 2.206631 22 H 2.123815 3.273058 3.501353 3.860079 2.589072 23 H 2.169270 3.320170 3.843834 4.302632 2.492430 16 17 18 19 20 16 H 0.000000 17 H 2.493736 0.000000 18 C 2.206090 3.487671 0.000000 19 H 2.592797 3.863454 1.112063 0.000000 20 H 2.489708 4.302214 1.106016 1.762268 0.000000 21 C 3.519120 3.998996 1.541725 2.176480 2.187968 22 H 4.218212 4.534292 2.176697 2.270906 2.890725 23 H 4.179348 4.923992 2.187778 2.890380 2.311370 21 22 23 21 C 0.000000 22 H 1.111830 0.000000 23 H 1.106036 1.762723 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 -0.636482 0.677783 -0.981570 2 1 0 -0.237412 1.417176 -1.645208 3 6 0 -0.638237 -0.699028 -0.962029 4 1 0 -0.253353 -1.454011 -1.617898 5 8 0 -1.750489 -1.162628 -0.225781 6 8 0 -1.740626 1.166907 -0.252456 7 6 0 -2.414194 0.010973 0.318122 8 1 0 -3.452879 0.011145 -0.035412 9 1 0 -2.269513 0.023552 1.406216 10 6 0 0.582775 -0.696006 1.448953 11 6 0 1.002316 -1.363262 0.330564 12 6 0 1.035379 1.369930 0.303526 13 6 0 0.596931 0.735736 1.432662 14 1 0 0.067506 -1.207607 2.256700 15 1 0 0.837122 -2.436021 0.228522 16 1 0 0.886828 2.441509 0.172601 17 1 0 0.089178 1.275018 2.227297 18 6 0 2.089411 0.752804 -0.581654 19 1 0 3.077205 1.109713 -0.216192 20 1 0 2.010839 1.128079 -1.619087 21 6 0 2.071886 -0.788741 -0.565862 22 1 0 3.050761 -1.160915 -0.192426 23 1 0 1.983932 -1.183015 -1.595487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9504624 1.0783790 0.9890421 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9917611264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 -0.000069 -0.000086 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.893629766227E-02 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9998 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 0.002241741 0.005599325 -0.017422583 2 1 -0.000094758 -0.000010859 0.000009706 3 6 0.002147159 -0.005856338 -0.018466784 4 1 -0.000002255 0.000003259 -0.000064097 5 8 -0.000032918 0.000018900 -0.000004970 6 8 -0.000073706 0.000010230 -0.000000876 7 6 0.000059765 -0.000008022 -0.000005891 8 1 0.000005075 -0.000002099 0.000012409 9 1 0.000000690 0.000001955 -0.000005075 10 6 0.000052682 -0.000050443 0.000031500 11 6 -0.002126277 0.006001028 0.018475502 12 6 -0.002186544 -0.005731288 0.017427199 13 6 0.000049322 0.000042148 0.000013079 14 1 -0.000004141 0.000015843 -0.000005774 15 1 -0.000008045 0.000000426 0.000007165 16 1 -0.000007495 -0.000002938 0.000017805 17 1 -0.000002899 -0.000020849 -0.000002743 18 6 -0.000055998 -0.000060761 -0.000000524 19 1 -0.000008419 -0.000011459 -0.000010778 20 1 0.000113223 0.000029929 -0.000010055 21 6 -0.000029820 0.000050637 -0.000097619 22 1 -0.000001791 0.000010032 0.000014678 23 1 -0.000034591 -0.000028656 0.000088725 ------------------------------------------------------------------- Cartesian Forces: Max 0.018475502 RMS 0.004573311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018256733 RMS 0.002305846 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 7 8 9 10 11 12 13 14 DE= -1.40D-06 DEPred=-1.06D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 2.4243D+00 3.6678D-02 Trust test= 1.33D+00 RLast= 1.22D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00388 0.00623 0.00732 0.01389 0.01537 Eigenvalues --- 0.01788 0.02032 0.02086 0.02126 0.02204 Eigenvalues --- 0.02508 0.02690 0.03482 0.03810 0.04058 Eigenvalues --- 0.04673 0.05054 0.05431 0.07048 0.07373 Eigenvalues --- 0.07812 0.07931 0.09730 0.11458 0.11767 Eigenvalues --- 0.11910 0.13660 0.14024 0.14732 0.15142 Eigenvalues --- 0.15634 0.15983 0.16215 0.18680 0.20104 Eigenvalues --- 0.20497 0.22795 0.23964 0.27729 0.29342 Eigenvalues --- 0.30655 0.33203 0.33232 0.33758 0.33946 Eigenvalues --- 0.34379 0.34560 0.34822 0.34968 0.35104 Eigenvalues --- 0.35119 0.35892 0.36893 0.38657 0.39750 Eigenvalues --- 0.40022 0.45242 0.48643 0.52375 0.55495 Eigenvalues --- 0.599021000.000001000.000001000.000001000.00000 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=-2.16471537D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38625 -0.41971 -0.01190 0.04460 0.00076 Iteration 1 RMS(Cart)= 0.00051121 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02331 0.00008 -0.00001 0.00008 0.00007 2.02338 R2 2.60206 -0.00009 0.00016 0.00014 0.00030 2.60236 R3 2.66578 -0.00007 -0.00016 -0.00007 -0.00023 2.66555 R4 4.19402 0.01750 0.00000 0.00000 0.00000 4.19402 R5 4.28384 0.00071 -0.00025 -0.00126 -0.00151 4.28233 R6 2.02501 0.00012 -0.00002 0.00005 0.00003 2.02504 R7 2.66853 -0.00003 -0.00014 0.00001 -0.00014 2.66839 R8 4.14166 0.01826 0.00000 0.00000 0.00000 4.14166 R9 4.25897 0.00094 0.00138 0.00195 0.00333 4.26230 R10 2.74737 0.00010 0.00013 0.00008 0.00021 2.74759 R11 2.74852 0.00009 0.00008 0.00007 0.00015 2.74867 R12 2.07341 -0.00001 -0.00005 0.00001 -0.00004 2.07337 R13 2.07443 0.00000 -0.00007 -0.00001 -0.00009 2.07435 R14 2.58557 0.00006 0.00006 0.00008 0.00014 2.58571 R15 2.70591 0.00004 -0.00013 0.00011 -0.00003 2.70588 R16 2.05250 0.00000 0.00001 0.00002 0.00003 2.05253 R17 2.06016 0.00000 -0.00012 0.00002 -0.00010 2.06006 R18 2.85194 -0.00008 0.00013 -0.00006 0.00007 2.85201 R19 2.58374 0.00009 0.00005 0.00008 0.00013 2.58386 R20 2.05927 0.00000 -0.00013 0.00004 -0.00009 2.05918 R21 2.85053 -0.00007 0.00013 -0.00008 0.00006 2.85058 R22 2.05284 0.00001 0.00000 0.00004 0.00004 2.05288 R23 2.10150 0.00000 -0.00004 0.00002 -0.00002 2.10147 R24 2.09007 0.00052 -0.00018 -0.00007 -0.00025 2.08982 R25 2.91344 0.00011 0.00011 -0.00001 0.00010 2.91354 R26 2.10105 0.00002 -0.00003 0.00008 0.00005 2.10111 R27 2.09010 0.00059 -0.00025 -0.00007 -0.00032 2.08978 A1 2.34588 -0.00024 -0.00050 -0.00016 -0.00067 2.34522 A2 1.95266 0.00022 0.00025 0.00021 0.00046 1.95312 A3 1.91597 0.00007 0.00003 -0.00001 0.00002 1.91599 A4 1.84881 0.00057 -0.00017 0.00003 -0.00014 1.84867 A5 2.33968 -0.00016 -0.00046 -0.00013 -0.00059 2.33909 A6 1.91417 0.00005 0.00001 -0.00001 -0.00001 1.91417 A7 1.95057 0.00020 0.00012 0.00019 0.00031 1.95088 A8 1.83977 0.00055 -0.00027 -0.00004 -0.00031 1.83946 A9 1.86462 -0.00007 -0.00003 0.00003 0.00001 1.86462 A10 1.86468 -0.00006 -0.00002 0.00006 0.00005 1.86473 A11 1.85811 0.00002 -0.00002 -0.00005 -0.00006 1.85805 A12 1.88783 0.00001 -0.00016 0.00007 -0.00010 1.88773 A13 1.89643 -0.00002 -0.00013 0.00002 -0.00011 1.89631 A14 1.88797 0.00001 -0.00015 0.00006 -0.00009 1.88788 A15 1.89516 -0.00002 -0.00006 0.00000 -0.00006 1.89510 A16 2.03102 -0.00001 0.00048 -0.00009 0.00038 2.03141 A17 2.06609 -0.00003 0.00005 -0.00006 -0.00001 2.06608 A18 2.12192 -0.00001 0.00003 -0.00011 -0.00007 2.12185 A19 2.07616 0.00003 -0.00003 0.00014 0.00011 2.07627 A20 2.10590 0.00003 0.00001 0.00005 0.00006 2.10596 A21 2.11435 -0.00001 -0.00013 -0.00004 -0.00017 2.11418 A22 2.01129 -0.00001 0.00009 -0.00007 0.00002 2.01131 A23 2.10788 0.00002 0.00001 -0.00001 0.00000 2.10788 A24 2.11639 -0.00003 -0.00005 0.00009 0.00005 2.11644 A25 2.01203 0.00001 0.00005 -0.00010 -0.00006 2.01198 A26 2.06730 0.00002 0.00007 -0.00005 0.00003 2.06733 A27 2.07537 0.00001 -0.00003 0.00015 0.00012 2.07549 A28 2.12201 -0.00003 0.00001 -0.00012 -0.00012 2.12189 A29 1.87185 -0.00051 -0.00012 0.00012 0.00000 1.87185 A30 1.94118 0.00077 -0.00002 -0.00003 -0.00006 1.94112 A31 1.97699 -0.00002 -0.00002 0.00002 -0.00001 1.97698 A32 1.83637 -0.00017 0.00014 -0.00006 0.00008 1.83645 A33 1.90460 0.00037 -0.00003 0.00008 0.00005 1.90465 A34 1.92630 -0.00046 0.00006 -0.00012 -0.00006 1.92625 A35 1.69566 0.00339 0.00036 0.00040 0.00076 1.69642 A36 1.97662 0.00004 0.00002 -0.00002 0.00000 1.97662 A37 1.87237 -0.00061 -0.00016 -0.00003 -0.00019 1.87218 A38 1.94001 0.00085 -0.00002 0.00018 0.00016 1.94018 A39 1.90512 0.00040 -0.00011 0.00003 -0.00007 1.90505 A40 1.92602 -0.00057 0.00012 -0.00007 0.00005 1.92608 A41 1.83730 -0.00011 0.00014 -0.00011 0.00003 1.83733 A42 1.70223 0.00340 -0.00002 -0.00047 -0.00049 1.70174 D1 -1.08874 0.00067 -0.00076 0.00015 -0.00062 -1.08935 D2 2.49508 0.00045 -0.00013 0.00002 -0.00011 2.49497 D3 -0.02270 0.00006 -0.00021 -0.00011 -0.00032 -0.02302 D4 -2.69905 -0.00025 0.00064 -0.00029 0.00035 -2.69869 D5 2.68322 0.00030 -0.00079 0.00006 -0.00073 2.68249 D6 0.00687 -0.00001 0.00006 -0.00012 -0.00006 0.00682 D7 2.87435 0.00006 -0.00056 0.00002 -0.00054 2.87381 D8 0.06364 -0.00001 0.00007 -0.00002 0.00005 0.06368 D9 -0.52962 -0.00095 0.00061 -0.00042 0.00019 -0.52943 D10 1.11313 -0.00069 0.00122 0.00034 0.00156 1.11469 D11 -2.50067 -0.00040 0.00032 0.00049 0.00081 -2.49987 D12 -0.07452 0.00003 -0.00016 0.00021 0.00005 -0.07448 D13 -2.86156 -0.00012 0.00065 0.00015 0.00080 -2.86076 D14 0.52463 0.00094 -0.00118 -0.00057 -0.00175 0.52289 D15 0.11076 -0.00003 0.00020 -0.00022 -0.00002 0.11074 D16 2.13628 0.00000 -0.00006 -0.00015 -0.00021 2.13608 D17 -1.92740 -0.00001 0.00034 -0.00020 0.00013 -1.92726 D18 -0.10677 0.00002 -0.00016 0.00015 -0.00001 -0.10678 D19 -2.13220 0.00000 0.00011 0.00007 0.00018 -2.13203 D20 1.93223 0.00001 -0.00035 0.00015 -0.00021 1.93203 D21 -2.94300 0.00005 0.00001 -0.00011 -0.00010 -2.94310 D22 0.55444 0.00003 0.00008 0.00013 0.00021 0.55465 D23 -0.01189 0.00002 0.00026 -0.00022 0.00005 -0.01185 D24 -2.79764 -0.00001 0.00034 0.00002 0.00036 -2.79728 D25 -0.00589 -0.00003 0.00011 0.00015 0.00026 -0.00563 D26 2.93354 -0.00003 0.00040 0.00000 0.00040 2.93394 D27 -2.94263 0.00001 -0.00015 0.00029 0.00014 -2.94249 D28 -0.00320 0.00001 0.00014 0.00014 0.00028 -0.00292 D29 -0.52631 0.00000 -0.00032 -0.00061 -0.00093 -0.52724 D30 1.57697 0.00011 -0.00056 -0.00059 -0.00115 1.57582 D31 -2.70626 0.00007 -0.00048 -0.00065 -0.00113 -2.70739 D32 2.95298 -0.00003 -0.00024 -0.00040 -0.00065 2.95233 D33 -1.22692 0.00008 -0.00047 -0.00039 -0.00087 -1.22779 D34 0.77303 0.00004 -0.00040 -0.00045 -0.00085 0.77218 D35 2.93595 0.00001 -0.00009 0.00011 0.00002 2.93597 D36 0.00218 0.00000 -0.00038 0.00023 -0.00015 0.00203 D37 -0.54508 -0.00002 -0.00005 0.00003 -0.00002 -0.54510 D38 2.80434 -0.00002 -0.00034 0.00015 -0.00020 2.80414 D39 -1.58113 -0.00005 -0.00011 -0.00067 -0.00077 -1.58191 D40 2.70290 0.00004 -0.00020 -0.00064 -0.00084 2.70206 D41 0.52136 0.00006 -0.00024 -0.00047 -0.00071 0.52065 D42 1.23855 -0.00008 -0.00008 -0.00073 -0.00081 1.23774 D43 -0.76060 0.00002 -0.00017 -0.00070 -0.00088 -0.76148 D44 -2.94214 0.00003 -0.00021 -0.00053 -0.00075 -2.94289 D45 -0.56031 -0.00122 -0.00010 0.00040 0.00030 -0.56001 D46 -2.58145 -0.00090 -0.00003 0.00031 0.00028 -2.58116 D47 1.64937 -0.00101 -0.00011 0.00031 0.00020 1.64957 D48 0.00145 -0.00006 0.00038 0.00071 0.00110 0.00255 D49 -2.08314 0.00042 0.00065 0.00074 0.00139 -2.08175 D50 2.18894 0.00065 0.00047 0.00089 0.00136 2.19030 D51 2.08526 -0.00046 0.00020 0.00093 0.00113 2.08639 D52 0.00066 0.00001 0.00046 0.00096 0.00142 0.00209 D53 -2.01044 0.00025 0.00028 0.00111 0.00139 -2.00905 D54 -2.18809 -0.00070 0.00039 0.00084 0.00123 -2.18686 D55 2.01050 -0.00023 0.00065 0.00087 0.00152 2.01202 D56 -0.00060 0.00000 0.00047 0.00102 0.00149 0.00089 D57 0.54485 0.00139 0.00057 0.00031 0.00087 0.54572 D58 -1.66327 0.00114 0.00047 0.00024 0.00071 -1.66256 D59 2.56655 0.00103 0.00045 0.00030 0.00075 2.56730 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002504 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-2.733235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089362 -1.328432 -4.783477 2 1 0 -0.660135 -2.071448 -4.964135 3 6 0 0.098150 0.048628 -4.775931 4 1 0 -0.642590 0.799095 -4.966816 5 8 0 1.401546 0.517216 -5.050655 6 8 0 1.386300 -1.812542 -5.054091 7 6 0 2.260425 -0.652851 -5.135923 8 1 0 2.739240 -0.654350 -6.123109 9 1 0 2.932188 -0.659230 -4.267804 10 6 0 0.954059 0.058491 -2.212503 11 6 0 -0.139312 0.719039 -2.702870 12 6 0 -0.169256 -2.014356 -2.688654 13 6 0 0.939003 -1.373314 -2.208658 14 1 0 1.888350 0.575173 -2.012840 15 1 0 -0.100701 1.791247 -2.895936 16 1 0 -0.153002 -3.086545 -2.882377 17 1 0 1.863387 -1.907811 -2.008765 18 6 0 -1.542666 -1.403071 -2.564004 19 1 0 -1.976167 -1.759113 -1.603811 20 1 0 -2.222874 -1.783692 -3.348492 21 6 0 -1.526102 0.138607 -2.569987 22 1 0 -1.949634 0.511661 -1.612030 23 1 0 -2.198773 0.527484 -3.356895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070726 0.000000 3 C 1.377109 2.259455 0.000000 4 H 2.257374 2.870597 1.071603 0.000000 5 O 2.280269 3.310467 1.412051 2.065182 0.000000 6 O 1.410547 2.064708 2.280495 3.308271 2.329810 7 C 2.300900 3.251399 2.301543 3.250267 1.453960 8 H 3.044808 3.860976 3.047035 3.858275 2.076572 9 H 2.965705 3.922247 2.964966 3.923565 2.083205 10 C 3.046500 3.835849 2.702561 3.268642 2.909601 11 C 2.928029 3.629241 2.191671 2.320593 2.815506 12 C 2.219382 2.328527 2.946885 3.650969 3.802016 13 C 2.711752 3.261485 3.052842 3.850745 3.444561 14 H 3.812676 4.712697 3.334176 3.896379 3.077118 15 H 3.651210 4.417106 2.571117 2.359355 2.919369 16 H 2.600746 2.370932 3.671230 4.436528 4.483876 17 H 3.343931 3.889621 3.821115 4.728354 3.917544 18 C 2.755929 2.643145 3.113250 3.381298 4.305731 19 H 3.816041 3.622329 4.199174 4.430875 5.335855 20 H 2.759145 2.266112 3.283616 3.433229 4.618220 21 C 3.108290 3.371378 2.740890 2.638490 3.855928 22 H 4.195417 4.424010 3.797115 3.611866 4.801518 23 H 3.273396 3.421268 2.742046 2.255509 3.978847 6 7 8 9 10 6 O 0.000000 7 C 1.454535 0.000000 8 H 2.077175 1.097179 0.000000 9 H 2.082821 1.097697 1.865318 0.000000 10 C 3.429610 3.280089 4.357506 2.941493 0.000000 11 C 3.776855 3.682468 4.676569 3.712513 1.368299 12 C 2.838270 3.707583 4.701537 3.734841 2.405255 13 C 2.913673 3.291521 4.368146 2.953436 1.431890 14 H 3.899031 3.376408 4.373792 2.774565 1.086151 15 H 4.456019 4.070145 4.945792 4.133434 2.140570 16 H 2.951081 4.101947 4.978251 4.162891 3.400819 17 H 3.083943 3.392887 4.389318 2.793662 2.175944 18 C 3.866141 4.651999 5.618054 4.845673 2.914335 19 H 4.818036 5.625686 6.624169 5.691972 3.501487 20 H 3.991998 4.957185 5.796249 5.355765 3.844088 21 C 4.296492 4.642006 5.607727 4.836887 2.507072 22 H 5.327116 5.612353 6.610216 5.679463 2.999560 23 H 4.605317 4.943943 5.782097 5.344605 3.386729 11 12 13 14 15 11 C 0.000000 12 C 2.733595 0.000000 13 C 2.405192 1.367321 0.000000 14 H 2.146684 3.375814 2.176282 0.000000 15 H 1.090136 3.811861 3.401145 2.492994 0.000000 16 H 3.809840 1.089671 2.140452 4.281517 4.878092 17 H 3.375341 2.145982 1.086338 2.483112 4.281092 18 C 2.547947 1.508464 2.507157 3.998637 3.520385 19 H 3.274630 2.122960 3.002148 4.533286 4.218058 20 H 3.319898 2.169318 3.386015 4.924467 4.181939 21 C 1.509219 2.547619 2.914311 3.487045 2.206633 22 H 2.123723 3.272556 3.500474 3.859378 2.589268 23 H 2.169290 3.320608 3.844102 4.302712 2.492285 16 17 18 19 20 16 H 0.000000 17 H 2.493680 0.000000 18 C 2.206040 3.487728 0.000000 19 H 2.592438 3.863712 1.112052 0.000000 20 H 2.489791 4.302070 1.105883 1.762208 0.000000 21 C 3.519176 3.998929 1.541779 2.176556 2.187875 22 H 4.217672 4.533252 2.176711 2.270943 2.891125 23 H 4.179899 4.924354 2.187738 2.889876 2.311318 21 22 23 21 C 0.000000 22 H 1.111858 0.000000 23 H 1.105865 1.762633 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 -0.636556 0.677966 -0.981485 2 1 0 -0.237505 1.416972 -1.645625 3 6 0 -0.638354 -0.699006 -0.962184 4 1 0 -0.253800 -1.453454 -1.618888 5 8 0 -1.750475 -1.162665 -0.225912 6 8 0 -1.740534 1.166975 -0.252275 7 6 0 -2.414161 0.010957 0.318269 8 1 0 -3.452786 0.011209 -0.035368 9 1 0 -2.269183 0.023352 1.406279 10 6 0 0.582631 -0.696180 1.448838 11 6 0 1.002235 -1.363330 0.330319 12 6 0 1.035351 1.369935 0.303647 13 6 0 0.596974 0.735548 1.432782 14 1 0 0.067323 -1.207958 2.256468 15 1 0 0.837036 -2.436013 0.228060 16 1 0 0.886937 2.441512 0.172964 17 1 0 0.089548 1.274887 2.227616 18 6 0 2.089214 0.752905 -0.581853 19 1 0 3.077040 1.110300 -0.216984 20 1 0 2.009920 1.127754 -1.619243 21 6 0 2.072212 -0.788694 -0.565609 22 1 0 3.050917 -1.160346 -0.191123 23 1 0 1.985346 -1.183306 -1.595013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9503694 1.0783747 0.9890328 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9884518235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000002 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.893672049853E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9998 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 0.002178926 0.005720944 -0.017395675 2 1 -0.000053993 -0.000025305 0.000025505 3 6 0.002103448 -0.005971122 -0.018425028 4 1 0.000021078 0.000017288 -0.000026812 5 8 0.000009709 -0.000005519 -0.000013950 6 8 -0.000020630 0.000005958 -0.000009477 7 6 -0.000041863 0.000009970 -0.000001930 8 1 0.000022063 -0.000002724 0.000016953 9 1 0.000022229 -0.000000267 -0.000004521 10 6 0.000019393 -0.000050489 0.000020333 11 6 -0.002108024 0.005931748 0.018442116 12 6 -0.002163925 -0.005658282 0.017407393 13 6 0.000017801 0.000041425 0.000002460 14 1 -0.000010763 0.000003456 -0.000010305 15 1 -0.000003940 0.000018125 0.000000264 16 1 -0.000003023 -0.000022265 0.000009745 17 1 -0.000008940 -0.000005928 -0.000009237 18 6 0.000000559 -0.000020619 0.000031596 19 1 -0.000011148 -0.000005430 -0.000008583 20 1 0.000066999 0.000003884 -0.000050970 21 6 0.000037185 0.000013286 -0.000037961 22 1 -0.000006191 0.000007351 0.000008351 23 1 -0.000066948 -0.000005484 0.000029734 ------------------------------------------------------------------- Cartesian Forces: Max 0.018442116 RMS 0.004566954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018204548 RMS 0.002299469 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 7 8 9 10 11 12 13 14 15 DE= -4.23D-07 DEPred=-2.73D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.26D-03 DXMaxT set to 1.44D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00277 0.00654 0.00734 0.01197 0.01504 Eigenvalues --- 0.01599 0.02037 0.02115 0.02185 0.02291 Eigenvalues --- 0.02533 0.02688 0.03091 0.03806 0.04149 Eigenvalues --- 0.04698 0.04970 0.05423 0.07044 0.07359 Eigenvalues --- 0.07802 0.07938 0.10089 0.11460 0.11779 Eigenvalues --- 0.12055 0.13674 0.14081 0.14739 0.15107 Eigenvalues --- 0.15636 0.15757 0.16202 0.18662 0.19848 Eigenvalues --- 0.20242 0.22767 0.23850 0.27930 0.29288 Eigenvalues --- 0.31982 0.33204 0.33382 0.33724 0.34198 Eigenvalues --- 0.34419 0.34716 0.34960 0.35090 0.35114 Eigenvalues --- 0.35248 0.35902 0.36591 0.38474 0.39891 Eigenvalues --- 0.40491 0.45031 0.48910 0.52457 0.56353 Eigenvalues --- 0.599131000.000001000.000001000.000001000.00000 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=-2.14614682D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88629 -0.92082 -0.01918 0.06138 -0.00767 Iteration 1 RMS(Cart)= 0.00070086 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02338 0.00006 0.00009 0.00002 0.00011 2.02349 R2 2.60236 -0.00018 0.00025 -0.00006 0.00019 2.60255 R3 2.66555 -0.00004 -0.00018 -0.00006 -0.00024 2.66531 R4 4.19402 0.01745 0.00000 0.00000 0.00000 4.19403 R5 4.28233 0.00071 -0.00150 -0.00191 -0.00341 4.27892 R6 2.02504 0.00010 0.00005 0.00000 0.00005 2.02508 R7 2.66839 -0.00001 -0.00008 -0.00004 -0.00012 2.66827 R8 4.14166 0.01820 0.00000 0.00000 0.00000 4.14166 R9 4.26230 0.00092 0.00234 0.00150 0.00384 4.26613 R10 2.74759 0.00005 0.00016 -0.00006 0.00010 2.74768 R11 2.74867 0.00005 0.00012 -0.00004 0.00008 2.74875 R12 2.07337 -0.00001 -0.00004 0.00000 -0.00005 2.07332 R13 2.07435 0.00001 -0.00006 0.00001 -0.00004 2.07430 R14 2.58571 0.00001 0.00011 -0.00003 0.00009 2.58580 R15 2.70588 0.00000 -0.00006 -0.00012 -0.00018 2.70570 R16 2.05253 -0.00001 0.00001 -0.00003 -0.00002 2.05251 R17 2.06006 0.00002 -0.00006 0.00003 -0.00003 2.06003 R18 2.85201 -0.00010 0.00004 0.00001 0.00005 2.85206 R19 2.58386 0.00005 0.00010 -0.00004 0.00006 2.58392 R20 2.05918 0.00002 -0.00005 0.00004 -0.00001 2.05917 R21 2.85058 -0.00009 0.00001 0.00001 0.00002 2.85060 R22 2.05288 -0.00001 0.00003 -0.00003 0.00000 2.05288 R23 2.10147 0.00000 -0.00002 -0.00001 -0.00003 2.10145 R24 2.08982 0.00058 -0.00022 0.00010 -0.00012 2.08969 R25 2.91354 0.00008 0.00004 0.00008 0.00012 2.91366 R26 2.10111 0.00001 0.00005 0.00004 0.00008 2.10119 R27 2.08978 0.00065 -0.00026 0.00006 -0.00020 2.08958 A1 2.34522 -0.00021 -0.00048 0.00001 -0.00047 2.34474 A2 1.95312 0.00019 0.00032 -0.00001 0.00032 1.95344 A3 1.91599 0.00008 0.00000 0.00004 0.00004 1.91603 A4 1.84867 0.00056 -0.00012 0.00006 -0.00006 1.84861 A5 2.33909 -0.00014 -0.00045 0.00005 -0.00040 2.33869 A6 1.91417 0.00005 -0.00001 -0.00002 -0.00003 1.91414 A7 1.95088 0.00018 0.00023 -0.00006 0.00017 1.95105 A8 1.83946 0.00056 -0.00028 0.00009 -0.00019 1.83927 A9 1.86462 -0.00007 0.00000 0.00000 -0.00001 1.86462 A10 1.86473 -0.00008 0.00004 -0.00003 0.00001 1.86474 A11 1.85805 0.00003 -0.00006 0.00003 -0.00003 1.85802 A12 1.88773 0.00002 -0.00003 0.00004 0.00001 1.88774 A13 1.89631 -0.00001 -0.00006 0.00004 -0.00002 1.89629 A14 1.88788 0.00001 -0.00005 0.00001 -0.00003 1.88785 A15 1.89510 -0.00002 -0.00002 0.00004 0.00002 1.89512 A16 2.03141 -0.00002 0.00019 -0.00014 0.00005 2.03145 A17 2.06608 -0.00002 -0.00003 0.00002 -0.00001 2.06607 A18 2.12185 0.00000 -0.00009 -0.00002 -0.00011 2.12174 A19 2.07627 0.00002 0.00013 0.00001 0.00013 2.07640 A20 2.10596 0.00003 0.00003 -0.00001 0.00003 2.10598 A21 2.11418 -0.00001 -0.00007 -0.00008 -0.00015 2.11403 A22 2.01131 -0.00001 -0.00003 0.00003 0.00000 2.01131 A23 2.10788 0.00001 -0.00002 -0.00007 -0.00009 2.10779 A24 2.11644 -0.00003 0.00010 0.00010 0.00020 2.11664 A25 2.01198 0.00001 -0.00009 -0.00002 -0.00010 2.01187 A26 2.06733 0.00003 -0.00001 0.00005 0.00004 2.06737 A27 2.07549 0.00000 0.00014 0.00000 0.00014 2.07562 A28 2.12189 -0.00002 -0.00013 -0.00004 -0.00016 2.12173 A29 1.87185 -0.00050 0.00004 0.00008 0.00013 1.87198 A30 1.94112 0.00077 -0.00004 -0.00005 -0.00009 1.94104 A31 1.97698 -0.00003 -0.00001 -0.00003 -0.00004 1.97694 A32 1.83645 -0.00017 0.00004 -0.00001 0.00002 1.83647 A33 1.90465 0.00037 0.00008 0.00002 0.00010 1.90475 A34 1.92625 -0.00045 -0.00011 0.00000 -0.00011 1.92614 A35 1.69642 0.00338 0.00065 0.00048 0.00113 1.69754 A36 1.97662 0.00004 -0.00003 0.00000 -0.00003 1.97659 A37 1.87218 -0.00060 -0.00012 -0.00007 -0.00019 1.87199 A38 1.94018 0.00084 0.00017 0.00017 0.00034 1.94051 A39 1.90505 0.00040 -0.00003 -0.00002 -0.00005 1.90500 A40 1.92608 -0.00057 0.00001 0.00002 0.00002 1.92610 A41 1.83733 -0.00012 0.00000 -0.00010 -0.00010 1.83723 A42 1.70174 0.00337 -0.00030 -0.00060 -0.00090 1.70084 D1 -1.08935 0.00068 -0.00039 0.00041 0.00001 -1.08934 D2 2.49497 0.00045 0.00005 0.00026 0.00031 2.49528 D3 -0.02302 0.00006 -0.00023 -0.00018 -0.00041 -0.02343 D4 -2.69869 -0.00025 0.00033 -0.00010 0.00023 -2.69846 D5 2.68249 0.00030 -0.00060 -0.00004 -0.00064 2.68185 D6 0.00682 -0.00001 -0.00004 0.00004 0.00000 0.00682 D7 2.87381 0.00007 -0.00028 -0.00003 -0.00031 2.87350 D8 0.06368 -0.00001 0.00020 -0.00013 0.00007 0.06375 D9 -0.52943 -0.00095 -0.00004 -0.00051 -0.00054 -0.52997 D10 1.11469 -0.00069 0.00115 0.00020 0.00135 1.11605 D11 -2.49987 -0.00040 0.00053 0.00012 0.00066 -2.49921 D12 -0.07448 0.00003 -0.00013 0.00006 -0.00007 -0.07454 D13 -2.86076 -0.00013 0.00047 0.00010 0.00057 -2.86019 D14 0.52289 0.00096 -0.00134 -0.00040 -0.00174 0.52115 D15 0.11074 -0.00003 0.00024 -0.00014 0.00011 0.11084 D16 2.13608 0.00001 0.00015 -0.00009 0.00006 2.13614 D17 -1.92726 -0.00002 0.00032 -0.00022 0.00011 -1.92715 D18 -0.10678 0.00003 -0.00027 0.00017 -0.00011 -0.10689 D19 -2.13203 -0.00001 -0.00018 0.00010 -0.00009 -2.13212 D20 1.93203 0.00002 -0.00038 0.00024 -0.00014 1.93189 D21 -2.94310 0.00005 -0.00009 -0.00012 -0.00022 -2.94332 D22 0.55465 0.00003 0.00014 0.00005 0.00019 0.55484 D23 -0.01185 0.00002 -0.00007 -0.00009 -0.00016 -0.01201 D24 -2.79728 -0.00001 0.00016 0.00009 0.00025 -2.79704 D25 -0.00563 -0.00003 0.00020 0.00014 0.00033 -0.00530 D26 2.93394 -0.00003 0.00022 0.00016 0.00039 2.93432 D27 -2.94249 0.00001 0.00020 0.00011 0.00031 -2.94218 D28 -0.00292 0.00001 0.00023 0.00013 0.00036 -0.00256 D29 -0.52724 0.00000 -0.00069 -0.00055 -0.00124 -0.52848 D30 1.57582 0.00011 -0.00083 -0.00062 -0.00146 1.57437 D31 -2.70739 0.00006 -0.00081 -0.00070 -0.00151 -2.70891 D32 2.95233 -0.00003 -0.00049 -0.00037 -0.00086 2.95147 D33 -1.22779 0.00008 -0.00063 -0.00045 -0.00108 -1.22887 D34 0.77218 0.00003 -0.00061 -0.00053 -0.00114 0.77104 D35 2.93597 0.00000 0.00007 0.00009 0.00016 2.93613 D36 0.00203 0.00001 0.00001 0.00005 0.00007 0.00209 D37 -0.54510 -0.00002 0.00002 0.00016 0.00018 -0.54492 D38 2.80414 -0.00002 -0.00004 0.00013 0.00009 2.80423 D39 -1.58191 -0.00005 -0.00071 -0.00074 -0.00145 -1.58335 D40 2.70206 0.00004 -0.00076 -0.00074 -0.00150 2.70056 D41 0.52065 0.00005 -0.00058 -0.00067 -0.00126 0.51939 D42 1.23774 -0.00007 -0.00075 -0.00068 -0.00143 1.23632 D43 -0.76148 0.00002 -0.00080 -0.00068 -0.00148 -0.76296 D44 -2.94289 0.00003 -0.00062 -0.00062 -0.00124 -2.94412 D45 -0.56001 -0.00121 0.00032 0.00040 0.00072 -0.55929 D46 -2.58116 -0.00090 0.00026 0.00033 0.00060 -2.58057 D47 1.64957 -0.00101 0.00020 0.00032 0.00052 1.65009 D48 0.00255 -0.00005 0.00085 0.00080 0.00165 0.00421 D49 -2.08175 0.00041 0.00105 0.00091 0.00195 -2.07980 D50 2.19030 0.00064 0.00106 0.00104 0.00210 2.19240 D51 2.08639 -0.00045 0.00096 0.00090 0.00186 2.08825 D52 0.00209 0.00001 0.00116 0.00101 0.00216 0.00425 D53 -2.00905 0.00024 0.00117 0.00114 0.00230 -2.00675 D54 -2.18686 -0.00069 0.00099 0.00089 0.00189 -2.18497 D55 2.01202 -0.00023 0.00119 0.00100 0.00219 2.01421 D56 0.00089 0.00000 0.00120 0.00113 0.00233 0.00322 D57 0.54572 0.00139 0.00061 0.00044 0.00105 0.54677 D58 -1.66256 0.00114 0.00052 0.00030 0.00083 -1.66173 D59 2.56730 0.00103 0.00055 0.00038 0.00093 2.56823 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003167 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-2.215017D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089444 -1.328604 -4.783365 2 1 0 -0.660356 -2.071372 -4.964131 3 6 0 0.098147 0.048559 -4.776059 4 1 0 -0.642826 0.798661 -4.967610 5 8 0 1.401459 0.517119 -5.050904 6 8 0 1.386267 -1.812690 -5.053915 7 6 0 2.260413 -0.652976 -5.135900 8 1 0 2.739256 -0.654669 -6.123045 9 1 0 2.932087 -0.659155 -4.267739 10 6 0 0.954165 0.058656 -2.212634 11 6 0 -0.139295 0.719117 -2.703044 12 6 0 -0.169131 -2.014248 -2.688446 13 6 0 0.939060 -1.373053 -2.208406 14 1 0 1.888423 0.575480 -2.013231 15 1 0 -0.100776 1.791293 -2.896222 16 1 0 -0.152795 -3.086516 -2.881694 17 1 0 1.863304 -1.907658 -2.008155 18 6 0 -1.542665 -1.403062 -2.564580 19 1 0 -1.977199 -1.759852 -1.605147 20 1 0 -2.221998 -1.782993 -3.350068 21 6 0 -1.526046 0.138682 -2.569490 22 1 0 -1.948558 0.511034 -1.610758 23 1 0 -2.199586 0.528131 -3.355220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070785 0.000000 3 C 1.377210 2.259382 0.000000 4 H 2.257304 2.870088 1.071628 0.000000 5 O 2.280275 3.310423 1.411988 2.065262 0.000000 6 O 1.410421 2.064859 2.280506 3.308145 2.329861 7 C 2.300839 3.251499 2.301528 3.250287 1.454011 8 H 3.044739 3.861022 3.047025 3.858196 2.076602 9 H 2.965578 3.922367 2.964871 3.923652 2.083216 10 C 3.046456 3.835939 2.702595 3.269233 2.909646 11 C 2.928006 3.629167 2.191670 2.321235 2.815523 12 C 2.219382 2.328800 2.946988 3.651224 3.802076 13 C 2.711870 3.261870 3.053024 3.851222 3.444758 14 H 3.812546 4.712739 3.334059 3.896843 3.077010 15 H 3.651199 4.416963 2.571086 2.360040 2.919398 16 H 2.601017 2.371641 3.671551 4.436866 4.484124 17 H 3.344200 3.890174 3.821499 4.728976 3.918056 18 C 2.755419 2.642528 3.112894 3.381102 4.305435 19 H 3.815502 3.621310 4.199058 4.430879 5.336025 20 H 2.757459 2.264308 3.281937 3.431496 4.616580 21 C 3.108695 3.371656 2.741364 2.639438 3.856283 22 H 4.195611 4.424183 3.797633 3.613325 4.801797 23 H 3.275168 3.422753 2.743784 2.257541 3.980325 6 7 8 9 10 6 O 0.000000 7 C 1.454576 0.000000 8 H 2.077169 1.097155 0.000000 9 H 2.082853 1.097673 1.865305 0.000000 10 C 3.429509 3.279968 4.357373 2.941239 0.000000 11 C 3.776769 3.682394 4.676511 3.712316 1.368344 12 C 2.838192 3.707530 4.701452 3.734702 2.405228 13 C 2.913795 3.291611 4.368201 2.953415 1.431794 14 H 3.898882 3.376172 4.373529 2.774232 1.086143 15 H 4.455966 4.070113 4.945796 4.133281 2.140613 16 H 2.951252 4.102089 4.978373 4.162896 3.400750 17 H 3.084353 3.393333 4.389714 2.794061 2.175944 18 C 3.865647 4.651636 5.617617 4.845364 2.914557 19 H 4.817644 5.625722 6.624030 5.692277 3.502699 20 H 3.990433 4.955618 5.794529 5.354412 3.843623 21 C 4.296719 4.642247 5.608027 4.836894 2.507029 22 H 5.326921 5.612217 6.610234 5.678872 2.998783 23 H 4.606881 4.945445 5.783774 5.345690 3.387042 11 12 13 14 15 11 C 0.000000 12 C 2.733567 0.000000 13 C 2.405138 1.367354 0.000000 14 H 2.146651 3.375816 2.176273 0.000000 15 H 1.090120 3.811822 3.401093 2.492947 0.000000 16 H 3.809848 1.089665 2.140425 4.281473 4.878108 17 H 3.375384 2.145914 1.086338 2.483270 4.281181 18 C 2.547992 1.508472 2.507332 3.998872 3.520360 19 H 3.275447 2.123055 3.003015 4.534682 4.218823 20 H 3.319164 2.169213 3.385813 4.923931 4.181039 21 C 1.509245 2.547642 2.914184 3.486949 2.206642 22 H 2.123634 3.271822 3.499328 3.858570 2.589552 23 H 2.169472 3.321299 3.844577 4.302905 2.492240 16 17 18 19 20 16 H 0.000000 17 H 2.493477 0.000000 18 C 2.205973 3.487814 0.000000 19 H 2.591922 3.864418 1.112038 0.000000 20 H 2.490010 4.301856 1.105818 1.762160 0.000000 21 C 3.519260 3.998787 1.541842 2.176678 2.187805 22 H 4.216919 4.531918 2.176761 2.271073 2.891804 23 H 4.180820 4.924908 2.187730 2.889130 2.311239 21 22 23 21 C 0.000000 22 H 1.111903 0.000000 23 H 1.105757 1.762513 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 -0.636606 0.678194 -0.981267 2 1 0 -0.237494 1.417049 -1.645634 3 6 0 -0.638414 -0.698885 -0.962338 4 1 0 -0.254137 -1.452875 -1.619769 5 8 0 -1.750502 -1.162674 -0.226220 6 8 0 -1.740467 1.167023 -0.252003 7 6 0 -2.414114 0.010872 0.318352 8 1 0 -3.452742 0.011280 -0.035202 9 1 0 -2.269007 0.022965 1.406325 10 6 0 0.582576 -0.696453 1.448720 11 6 0 1.002221 -1.363371 0.330022 12 6 0 1.035335 1.369871 0.303978 13 6 0 0.597122 0.735181 1.433046 14 1 0 0.067172 -1.208497 2.256108 15 1 0 0.837082 -2.436024 0.227512 16 1 0 0.887119 2.441532 0.173806 17 1 0 0.090037 1.274510 2.228106 18 6 0 2.088741 0.753106 -0.582262 19 1 0 3.076740 1.111274 -0.218664 20 1 0 2.008057 1.127367 -1.619688 21 6 0 2.072575 -0.788559 -0.565384 22 1 0 3.051154 -1.159470 -0.189705 23 1 0 1.987151 -1.183641 -1.594613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9502791 1.0783718 0.9890488 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9868772817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 -0.000013 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.893707314879E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9998 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 0.002103256 0.005778304 -0.017377124 2 1 -0.000015283 -0.000026940 0.000033254 3 6 0.002051597 -0.006031498 -0.018392952 4 1 0.000038311 0.000021562 0.000007067 5 8 0.000048797 -0.000009604 -0.000017837 6 8 0.000034139 -0.000007664 -0.000016615 7 6 -0.000074587 0.000020003 0.000000952 8 1 0.000025955 -0.000000987 0.000009637 9 1 0.000026457 -0.000002488 0.000002046 10 6 0.000001004 0.000006284 0.000007010 11 6 -0.002122809 0.005912475 0.018402870 12 6 -0.002167550 -0.005639519 0.017385996 13 6 0.000000286 -0.000012845 -0.000004508 14 1 -0.000002868 -0.000000733 -0.000006387 15 1 -0.000001355 0.000019899 -0.000008403 16 1 -0.000000689 -0.000025910 -0.000000689 17 1 -0.000001385 0.000000811 -0.000006432 18 6 0.000024162 0.000024856 0.000052971 19 1 -0.000006256 0.000003884 -0.000007080 20 1 0.000036751 -0.000014919 -0.000069359 21 6 0.000072488 -0.000025069 0.000019740 22 1 -0.000004195 0.000000242 -0.000000456 23 1 -0.000066227 0.000009857 -0.000013701 ------------------------------------------------------------------- Cartesian Forces: Max 0.018402870 RMS 0.004561351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018157731 RMS 0.002294184 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 7 8 9 10 11 12 13 14 15 16 DE= -3.53D-07 DEPred=-2.22D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.00D-02 DXMaxT set to 1.44D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00177 0.00650 0.00717 0.01020 0.01489 Eigenvalues --- 0.01541 0.02038 0.02115 0.02189 0.02463 Eigenvalues --- 0.02521 0.02672 0.02850 0.03795 0.04014 Eigenvalues --- 0.04708 0.04921 0.05385 0.07042 0.07347 Eigenvalues --- 0.07801 0.07941 0.09479 0.11456 0.11777 Eigenvalues --- 0.12807 0.13766 0.14036 0.14719 0.15119 Eigenvalues --- 0.15633 0.15687 0.16243 0.18743 0.19711 Eigenvalues --- 0.20250 0.22738 0.23867 0.27953 0.29227 Eigenvalues --- 0.33097 0.33204 0.33314 0.33734 0.33933 Eigenvalues --- 0.34458 0.34621 0.34744 0.34979 0.35104 Eigenvalues --- 0.35120 0.35927 0.36915 0.39700 0.40061 Eigenvalues --- 0.41429 0.45024 0.50541 0.52426 0.59718 Eigenvalues --- 0.618231000.000001000.000001000.000001000.00000 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=-2.13508893D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.47271 -1.89029 0.16925 0.30948 -0.06116 Iteration 1 RMS(Cart)= 0.00098571 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02349 0.00004 0.00014 -0.00002 0.00012 2.02361 R2 2.60255 -0.00023 0.00007 -0.00001 0.00006 2.60261 R3 2.66531 0.00001 -0.00016 0.00007 -0.00009 2.66522 R4 4.19403 0.01742 0.00000 0.00000 0.00000 4.19403 R5 4.27892 0.00073 -0.00429 -0.00148 -0.00577 4.27315 R6 2.02508 0.00009 0.00007 -0.00005 0.00002 2.02511 R7 2.66827 0.00002 -0.00004 0.00007 0.00003 2.66830 R8 4.14166 0.01816 0.00000 0.00000 0.00000 4.14166 R9 4.26613 0.00091 0.00337 0.00103 0.00440 4.27053 R10 2.74768 0.00003 -0.00001 -0.00002 -0.00003 2.74765 R11 2.74875 0.00004 0.00001 0.00001 0.00003 2.74878 R12 2.07332 0.00000 -0.00002 0.00000 -0.00002 2.07331 R13 2.07430 0.00002 0.00002 0.00002 0.00004 2.07434 R14 2.58580 -0.00001 0.00005 0.00002 0.00007 2.58587 R15 2.70570 0.00004 -0.00013 0.00008 -0.00005 2.70565 R16 2.05251 0.00000 -0.00003 0.00002 -0.00001 2.05250 R17 2.06003 0.00002 0.00006 -0.00002 0.00005 2.06008 R18 2.85206 -0.00013 -0.00001 -0.00004 -0.00005 2.85201 R19 2.58392 0.00003 0.00002 0.00002 0.00004 2.58396 R20 2.05917 0.00003 0.00009 -0.00001 0.00009 2.05926 R21 2.85060 -0.00010 -0.00005 -0.00002 -0.00007 2.85053 R22 2.05288 0.00000 -0.00001 0.00002 0.00001 2.05289 R23 2.10145 0.00000 0.00000 -0.00006 -0.00007 2.10138 R24 2.08969 0.00062 0.00003 0.00003 0.00005 2.08975 R25 2.91366 0.00005 0.00016 -0.00017 -0.00001 2.91365 R26 2.10119 0.00000 0.00012 -0.00004 0.00007 2.10127 R27 2.08958 0.00067 -0.00003 0.00001 -0.00002 2.08956 A1 2.34474 -0.00019 -0.00015 0.00005 -0.00010 2.34464 A2 1.95344 0.00017 0.00014 -0.00001 0.00013 1.95356 A3 1.91603 0.00008 0.00004 -0.00001 0.00002 1.91605 A4 1.84861 0.00055 0.00006 -0.00003 0.00003 1.84864 A5 2.33869 -0.00012 -0.00009 0.00011 0.00001 2.33870 A6 1.91414 0.00005 -0.00005 0.00000 -0.00005 1.91409 A7 1.95105 0.00016 0.00005 -0.00009 -0.00004 1.95101 A8 1.83927 0.00057 0.00002 0.00001 0.00004 1.83931 A9 1.86462 -0.00007 0.00001 -0.00001 0.00000 1.86462 A10 1.86474 -0.00008 0.00001 -0.00001 0.00000 1.86474 A11 1.85802 0.00003 -0.00001 0.00000 -0.00001 1.85801 A12 1.88774 0.00002 0.00014 -0.00003 0.00011 1.88785 A13 1.89629 -0.00001 0.00009 -0.00001 0.00008 1.89638 A14 1.88785 0.00002 0.00007 -0.00001 0.00006 1.88791 A15 1.89512 -0.00002 0.00009 -0.00001 0.00007 1.89519 A16 2.03145 -0.00002 -0.00035 0.00005 -0.00030 2.03116 A17 2.06607 -0.00003 -0.00001 -0.00004 -0.00005 2.06602 A18 2.12174 0.00001 -0.00015 0.00006 -0.00009 2.12165 A19 2.07640 0.00001 0.00017 -0.00003 0.00014 2.07654 A20 2.10598 0.00003 0.00000 0.00006 0.00006 2.10604 A21 2.11403 -0.00002 -0.00008 -0.00004 -0.00012 2.11391 A22 2.01131 0.00000 -0.00006 0.00006 0.00000 2.01131 A23 2.10779 0.00001 -0.00013 0.00001 -0.00013 2.10766 A24 2.11664 -0.00003 0.00029 0.00008 0.00037 2.11701 A25 2.01187 0.00001 -0.00015 0.00000 -0.00015 2.01173 A26 2.06737 0.00002 0.00003 -0.00001 0.00003 2.06740 A27 2.07562 -0.00001 0.00017 -0.00004 0.00013 2.07575 A28 2.12173 -0.00001 -0.00020 0.00005 -0.00015 2.12158 A29 1.87198 -0.00050 0.00024 0.00006 0.00030 1.87228 A30 1.94104 0.00075 -0.00011 -0.00017 -0.00029 1.94075 A31 1.97694 -0.00002 -0.00003 0.00002 -0.00002 1.97692 A32 1.83647 -0.00017 -0.00008 0.00014 0.00006 1.83653 A33 1.90475 0.00036 0.00015 -0.00003 0.00011 1.90486 A34 1.92614 -0.00044 -0.00014 0.00000 -0.00014 1.92600 A35 1.69754 0.00337 0.00115 0.00049 0.00164 1.69919 A36 1.97659 0.00005 -0.00004 0.00005 0.00001 1.97660 A37 1.87199 -0.00060 -0.00012 -0.00001 -0.00014 1.87185 A38 1.94051 0.00081 0.00039 -0.00002 0.00037 1.94089 A39 1.90500 0.00039 0.00001 -0.00005 -0.00004 1.90496 A40 1.92610 -0.00056 -0.00003 -0.00002 -0.00005 1.92605 A41 1.83723 -0.00011 -0.00024 0.00006 -0.00018 1.83704 A42 1.70084 0.00335 -0.00108 -0.00032 -0.00140 1.69944 D1 -1.08934 0.00069 0.00068 0.00032 0.00100 -1.08834 D2 2.49528 0.00045 0.00058 0.00026 0.00083 2.49611 D3 -0.02343 0.00006 -0.00036 -0.00009 -0.00045 -0.02388 D4 -2.69846 -0.00026 -0.00013 -0.00009 -0.00023 -2.69869 D5 2.68185 0.00031 -0.00024 -0.00003 -0.00027 2.68158 D6 0.00682 -0.00001 -0.00001 -0.00003 -0.00005 0.00677 D7 2.87350 0.00009 0.00008 0.00021 0.00029 2.87379 D8 0.06375 -0.00001 0.00007 0.00015 0.00021 0.06397 D9 -0.52997 -0.00095 -0.00117 -0.00042 -0.00159 -0.53157 D10 1.11605 -0.00070 0.00072 0.00005 0.00078 1.11682 D11 -2.49921 -0.00040 0.00047 0.00008 0.00055 -2.49866 D12 -0.07454 0.00003 -0.00005 -0.00010 -0.00014 -0.07469 D13 -2.86019 -0.00014 0.00017 -0.00015 0.00001 -2.86018 D14 0.52115 0.00098 -0.00122 -0.00015 -0.00137 0.51978 D15 0.11084 -0.00004 0.00008 0.00018 0.00027 0.11111 D16 2.13614 0.00001 0.00023 0.00016 0.00039 2.13653 D17 -1.92715 -0.00002 -0.00005 0.00020 0.00015 -1.92701 D18 -0.10689 0.00003 -0.00009 -0.00020 -0.00029 -0.10719 D19 -2.13212 -0.00001 -0.00028 -0.00016 -0.00044 -2.13256 D20 1.93189 0.00002 0.00005 -0.00021 -0.00017 1.93172 D21 -2.94332 0.00005 -0.00042 0.00025 -0.00017 -2.94348 D22 0.55484 0.00003 0.00006 -0.00003 0.00003 0.55487 D23 -0.01201 0.00002 -0.00037 0.00021 -0.00017 -0.01217 D24 -2.79704 -0.00001 0.00011 -0.00008 0.00003 -2.79701 D25 -0.00530 -0.00003 0.00033 0.00016 0.00049 -0.00481 D26 2.93432 -0.00003 0.00032 0.00016 0.00048 2.93480 D27 -2.94218 0.00001 0.00032 0.00020 0.00052 -2.94166 D28 -0.00256 0.00001 0.00031 0.00019 0.00051 -0.00205 D29 -0.52848 0.00000 -0.00118 -0.00040 -0.00158 -0.53006 D30 1.57437 0.00011 -0.00127 -0.00044 -0.00172 1.57265 D31 -2.70891 0.00006 -0.00142 -0.00040 -0.00182 -2.71073 D32 2.95147 -0.00003 -0.00073 -0.00068 -0.00141 2.95006 D33 -1.22887 0.00008 -0.00082 -0.00072 -0.00154 -1.23041 D34 0.77104 0.00003 -0.00097 -0.00067 -0.00164 0.76940 D35 2.93613 0.00000 0.00036 -0.00017 0.00019 2.93632 D36 0.00209 0.00000 0.00032 -0.00016 0.00016 0.00226 D37 -0.54492 -0.00002 0.00037 0.00012 0.00049 -0.54443 D38 2.80423 -0.00002 0.00034 0.00013 0.00047 2.80469 D39 -1.58335 -0.00005 -0.00182 -0.00053 -0.00235 -1.58570 D40 2.70056 0.00004 -0.00180 -0.00063 -0.00244 2.69812 D41 0.51939 0.00005 -0.00150 -0.00051 -0.00201 0.51738 D42 1.23632 -0.00007 -0.00181 -0.00025 -0.00206 1.23426 D43 -0.76296 0.00003 -0.00179 -0.00036 -0.00215 -0.76511 D44 -2.94412 0.00003 -0.00149 -0.00024 -0.00172 -2.94585 D45 -0.55929 -0.00121 0.00095 0.00035 0.00130 -0.55799 D46 -2.58057 -0.00090 0.00077 0.00028 0.00106 -2.57951 D47 1.65009 -0.00101 0.00072 0.00024 0.00096 1.65105 D48 0.00421 -0.00005 0.00177 0.00062 0.00238 0.00659 D49 -2.07980 0.00041 0.00194 0.00064 0.00257 -2.07722 D50 2.19240 0.00063 0.00223 0.00061 0.00284 2.19524 D51 2.08825 -0.00044 0.00215 0.00068 0.00283 2.09108 D52 0.00425 0.00001 0.00232 0.00070 0.00302 0.00727 D53 -2.00675 0.00023 0.00261 0.00067 0.00329 -2.00346 D54 -2.18497 -0.00068 0.00205 0.00083 0.00289 -2.18209 D55 2.01421 -0.00023 0.00223 0.00085 0.00308 2.01729 D56 0.00322 -0.00001 0.00252 0.00082 0.00335 0.00656 D57 0.54677 0.00140 0.00092 0.00024 0.00115 0.54792 D58 -1.66173 0.00115 0.00070 0.00020 0.00090 -1.66083 D59 2.56823 0.00103 0.00083 0.00024 0.00107 2.56930 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004681 0.001800 NO RMS Displacement 0.000986 0.001200 YES Predicted change in Energy=-1.395736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089413 -1.328828 -4.783168 2 1 0 -0.660524 -2.071634 -4.963583 3 6 0 0.098044 0.048369 -4.776117 4 1 0 -0.642943 0.798415 -4.967902 5 8 0 1.401343 0.516889 -5.051183 6 8 0 1.386168 -1.812909 -5.053802 7 6 0 2.260327 -0.653190 -5.135840 8 1 0 2.739481 -0.655072 -6.122825 9 1 0 2.931992 -0.659220 -4.267647 10 6 0 0.954339 0.058986 -2.212969 11 6 0 -0.139358 0.719265 -2.703206 12 6 0 -0.168995 -2.014070 -2.688096 13 6 0 0.939182 -1.372692 -2.208206 14 1 0 1.888629 0.575978 -2.014181 15 1 0 -0.101034 1.791417 -2.896696 16 1 0 -0.152577 -3.086493 -2.880733 17 1 0 1.863330 -1.907377 -2.007700 18 6 0 -1.542643 -1.402991 -2.565398 19 1 0 -1.978830 -1.760827 -1.607148 20 1 0 -2.220628 -1.781982 -3.352545 21 6 0 -1.525962 0.138752 -2.568743 22 1 0 -1.947251 0.510111 -1.609043 23 1 0 -2.200705 0.528986 -3.353034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070848 0.000000 3 C 1.377243 2.259421 0.000000 4 H 2.257351 2.870106 1.071639 0.000000 5 O 2.280278 3.310502 1.412006 2.065260 0.000000 6 O 1.410373 2.064952 2.280511 3.308123 2.329849 7 C 2.300811 3.251619 2.301533 3.250282 1.453996 8 H 3.044912 3.861415 3.047235 3.858402 2.076661 9 H 2.965535 3.922425 2.964875 3.923674 2.083278 10 C 3.046317 3.835779 2.702421 3.269208 2.909457 11 C 2.928014 3.629055 2.191670 2.321360 2.815619 12 C 2.219382 2.328681 2.946998 3.651330 3.802091 13 C 2.711911 3.261852 3.053047 3.851331 3.444797 14 H 3.812186 4.712431 3.333595 3.896512 3.076414 15 H 3.651161 4.416810 2.571005 2.360002 2.919481 16 H 2.601385 2.371964 3.671873 4.437256 4.484405 17 H 3.344357 3.890252 3.821689 4.729219 3.918327 18 C 2.754562 2.641309 3.112167 3.380484 4.304895 19 H 3.814624 3.619418 4.198686 4.430461 5.336192 20 H 2.754690 2.261253 3.279174 3.428836 4.613984 21 C 3.109165 3.371951 2.741909 2.640235 3.856762 22 H 4.195803 4.424253 3.798262 3.614730 4.802234 23 H 3.277407 3.424800 2.745979 2.259870 3.982286 6 7 8 9 10 6 O 0.000000 7 C 1.454589 0.000000 8 H 2.077222 1.097147 0.000000 9 H 2.082933 1.097693 1.865144 0.000000 10 C 3.429402 3.279630 4.357015 2.940856 0.000000 11 C 3.776829 3.682367 4.676570 3.712262 1.368384 12 C 2.838233 3.707432 4.701433 3.734531 2.405241 13 C 2.913933 3.291527 4.368100 2.953242 1.431766 14 H 3.898531 3.375466 4.372687 2.773524 1.086138 15 H 4.456011 4.070122 4.945881 4.133325 2.140704 16 H 2.951607 4.102265 4.978652 4.162903 3.400766 17 H 3.084695 3.393501 4.389779 2.794154 2.176002 18 C 3.864987 4.651017 5.617051 4.844916 2.914876 19 H 4.817193 5.625742 6.623933 5.692800 3.504600 20 H 3.988008 4.953107 5.791982 5.352336 3.842943 21 C 4.297092 4.642536 5.608535 4.836982 2.506956 22 H 5.326769 5.612065 6.610396 5.678250 2.997911 23 H 4.608985 4.947397 5.786119 5.347236 3.387470 11 12 13 14 15 11 C 0.000000 12 C 2.733537 0.000000 13 C 2.405111 1.367375 0.000000 14 H 2.146629 3.375845 2.176330 0.000000 15 H 1.090145 3.811805 3.401126 2.492967 0.000000 16 H 3.809920 1.089711 2.140407 4.281487 4.878208 17 H 3.375461 2.145849 1.086343 2.483493 4.281369 18 C 2.547974 1.508437 2.507581 3.999224 3.520261 19 H 3.276562 2.123225 3.004449 4.536913 4.219892 20 H 3.318066 2.168999 3.385473 4.923128 4.179671 21 C 1.509220 2.547596 2.913998 3.486852 2.206643 22 H 2.123539 3.270785 3.497920 3.857778 2.590041 23 H 2.169709 3.322216 3.845244 4.303184 2.492106 16 17 18 19 20 16 H 0.000000 17 H 2.493268 0.000000 18 C 2.205878 3.487992 0.000000 19 H 2.591256 3.865762 1.112002 0.000000 20 H 2.490219 4.301517 1.105847 1.762193 0.000000 21 C 3.519337 3.998589 1.541837 2.176731 2.187722 22 H 4.215876 4.530310 2.176759 2.271158 2.892788 23 H 4.182055 4.925665 2.187682 2.888008 2.311054 21 22 23 21 C 0.000000 22 H 1.111942 0.000000 23 H 1.105746 1.762413 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 -0.636546 0.678624 -0.980934 2 1 0 -0.237203 1.417789 -1.644919 3 6 0 -0.638273 -0.698497 -0.962669 4 1 0 -0.254036 -1.452164 -1.620513 5 8 0 -1.750440 -1.162649 -0.226864 6 8 0 -1.740495 1.167047 -0.251625 7 6 0 -2.414012 0.010608 0.318336 8 1 0 -3.452745 0.011158 -0.034886 9 1 0 -2.268880 0.022231 1.406330 10 6 0 0.582320 -0.697157 1.448395 11 6 0 1.002360 -1.363476 0.329440 12 6 0 1.035277 1.369752 0.304759 13 6 0 0.597063 0.734456 1.433512 14 1 0 0.066535 -1.209705 2.255213 15 1 0 0.837301 -2.436099 0.226233 16 1 0 0.887273 2.441589 0.175411 17 1 0 0.090143 1.273536 2.228852 18 6 0 2.088029 0.753532 -0.582577 19 1 0 3.076294 1.112773 -0.220877 20 1 0 2.005160 1.127167 -1.620087 21 6 0 2.073169 -0.788134 -0.565041 22 1 0 3.051635 -1.158013 -0.187932 23 1 0 1.989676 -1.183691 -1.594234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9502368 1.0784051 0.9890906 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9882508817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 0.000015 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.893743678625E-02 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9998 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 0.002075865 0.005795797 -0.017388899 2 1 0.000017460 -0.000012950 0.000020580 3 6 0.002040992 -0.006054324 -0.018388010 4 1 0.000040233 0.000012132 0.000020439 5 8 0.000048299 -0.000010337 -0.000015378 6 8 0.000056966 -0.000010561 -0.000016149 7 6 -0.000056362 0.000014712 0.000004385 8 1 0.000009714 0.000000050 -0.000001131 9 1 0.000008284 -0.000003145 0.000006232 10 6 -0.000032366 0.000039931 -0.000006903 11 6 -0.002098880 0.005919958 0.018386824 12 6 -0.002131817 -0.005652835 0.017393559 13 6 -0.000029785 -0.000040612 -0.000012015 14 1 0.000000448 -0.000008920 0.000000120 15 1 0.000003380 0.000004886 -0.000004971 16 1 0.000003133 -0.000008982 -0.000004356 17 1 0.000001118 0.000010695 -0.000000343 18 6 0.000008615 0.000035378 0.000047237 19 1 0.000001015 0.000005069 -0.000000558 20 1 0.000014080 -0.000022368 -0.000053102 21 6 0.000054470 -0.000027421 0.000045568 22 1 0.000000989 -0.000002414 -0.000003908 23 1 -0.000035850 0.000016260 -0.000029220 ------------------------------------------------------------------- Cartesian Forces: Max 0.018388010 RMS 0.004561670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018152143 RMS 0.002294329 Search for a local minimum. Step number 17 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 7 8 9 10 11 12 13 14 15 16 17 DE= -3.64D-07 DEPred=-1.40D-07 R= 2.61D+00 Trust test= 2.61D+00 RLast= 1.40D-02 DXMaxT set to 1.44D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00122 0.00614 0.00695 0.00968 0.01481 Eigenvalues --- 0.01535 0.02038 0.02114 0.02188 0.02299 Eigenvalues --- 0.02524 0.02699 0.02754 0.03807 0.03993 Eigenvalues --- 0.04715 0.04905 0.05405 0.07041 0.07375 Eigenvalues --- 0.07781 0.07943 0.09257 0.11456 0.11777 Eigenvalues --- 0.12655 0.13861 0.13916 0.14677 0.15166 Eigenvalues --- 0.15634 0.15863 0.16353 0.18869 0.19912 Eigenvalues --- 0.20371 0.22778 0.23937 0.28087 0.29209 Eigenvalues --- 0.31688 0.33233 0.33296 0.33756 0.34087 Eigenvalues --- 0.34367 0.34530 0.34782 0.34973 0.35104 Eigenvalues --- 0.35137 0.36060 0.36981 0.39743 0.40108 Eigenvalues --- 0.42025 0.45265 0.50731 0.52382 0.59281 Eigenvalues --- 0.642461000.000001000.000001000.000001000.00000 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: 17 16 15 14 13 RFO step: Lambda=-2.13518646D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02110 -1.28453 -0.32603 0.73517 -0.14571 Iteration 1 RMS(Cart)= 0.00073608 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02361 0.00002 0.00003 -0.00001 0.00002 2.02363 R2 2.60261 -0.00025 -0.00011 -0.00003 -0.00015 2.60247 R3 2.66522 0.00002 0.00004 0.00005 0.00010 2.66531 R4 4.19403 0.01742 0.00000 0.00000 0.00000 4.19402 R5 4.27315 0.00075 -0.00403 -0.00068 -0.00471 4.26844 R6 2.02511 0.00008 -0.00003 -0.00001 -0.00004 2.02507 R7 2.66830 0.00001 0.00008 0.00005 0.00013 2.66843 R8 4.14166 0.01815 0.00000 0.00000 0.00000 4.14166 R9 4.27053 0.00089 0.00238 0.00012 0.00250 4.27304 R10 2.74765 0.00002 -0.00013 0.00000 -0.00013 2.74752 R11 2.74878 0.00003 -0.00006 -0.00001 -0.00007 2.74871 R12 2.07331 0.00001 0.00001 0.00001 0.00002 2.07333 R13 2.07434 0.00001 0.00007 -0.00001 0.00006 2.07440 R14 2.58587 -0.00004 -0.00002 -0.00005 -0.00006 2.58581 R15 2.70565 0.00005 -0.00003 0.00008 0.00005 2.70570 R16 2.05250 0.00000 -0.00002 0.00000 -0.00002 2.05249 R17 2.06008 0.00001 0.00006 -0.00003 0.00003 2.06011 R18 2.85201 -0.00013 -0.00007 -0.00001 -0.00007 2.85194 R19 2.58396 0.00001 -0.00004 -0.00004 -0.00008 2.58389 R20 2.05926 0.00001 0.00009 -0.00002 0.00007 2.05933 R21 2.85053 -0.00008 -0.00006 0.00002 -0.00003 2.85050 R22 2.05289 0.00000 -0.00001 0.00000 -0.00001 2.05288 R23 2.10138 0.00000 -0.00006 0.00000 -0.00006 2.10132 R24 2.08975 0.00063 0.00018 0.00000 0.00018 2.08993 R25 2.91365 0.00006 -0.00009 0.00008 -0.00001 2.91364 R26 2.10127 0.00000 0.00001 0.00000 0.00002 2.10128 R27 2.08956 0.00066 0.00014 -0.00001 0.00014 2.08969 A1 2.34464 -0.00018 0.00022 0.00006 0.00028 2.34492 A2 1.95356 0.00017 -0.00011 -0.00005 -0.00016 1.95341 A3 1.91605 0.00008 0.00002 0.00000 0.00002 1.91607 A4 1.84864 0.00055 0.00009 -0.00005 0.00003 1.84868 A5 2.33870 -0.00011 0.00030 0.00010 0.00040 2.33911 A6 1.91409 0.00005 -0.00003 -0.00002 -0.00005 1.91404 A7 1.95101 0.00015 -0.00020 -0.00007 -0.00027 1.95074 A8 1.83931 0.00058 0.00019 0.00000 0.00020 1.83951 A9 1.86462 -0.00007 0.00000 0.00002 0.00001 1.86463 A10 1.86474 -0.00009 -0.00004 0.00001 -0.00003 1.86471 A11 1.85801 0.00003 0.00004 -0.00003 0.00001 1.85802 A12 1.88785 0.00001 0.00009 0.00000 0.00009 1.88794 A13 1.89638 -0.00002 0.00009 -0.00001 0.00008 1.89645 A14 1.88791 0.00001 0.00007 0.00000 0.00006 1.88797 A15 1.89519 -0.00003 0.00007 -0.00005 0.00001 1.89521 A16 2.03116 -0.00001 -0.00032 0.00009 -0.00023 2.03092 A17 2.06602 -0.00002 -0.00003 -0.00001 -0.00004 2.06598 A18 2.12165 0.00002 0.00001 0.00003 0.00004 2.12169 A19 2.07654 0.00000 0.00001 -0.00003 -0.00001 2.07653 A20 2.10604 0.00003 0.00004 -0.00002 0.00002 2.10606 A21 2.11391 -0.00003 -0.00007 -0.00010 -0.00017 2.11374 A22 2.01131 0.00001 0.00005 0.00002 0.00007 2.01138 A23 2.10766 0.00002 -0.00009 0.00000 -0.00009 2.10757 A24 2.11701 -0.00004 0.00025 -0.00005 0.00021 2.11722 A25 2.01173 0.00002 -0.00006 0.00001 -0.00005 2.01168 A26 2.06740 0.00003 0.00002 -0.00001 0.00001 2.06741 A27 2.07575 -0.00003 -0.00001 -0.00003 -0.00004 2.07571 A28 2.12158 0.00000 -0.00002 0.00004 0.00001 2.12159 A29 1.87228 -0.00050 0.00022 0.00001 0.00023 1.87251 A30 1.94075 0.00076 -0.00024 -0.00014 -0.00038 1.94037 A31 1.97692 -0.00003 -0.00001 -0.00002 -0.00003 1.97689 A32 1.83653 -0.00017 0.00007 0.00007 0.00013 1.83666 A33 1.90486 0.00036 0.00002 0.00007 0.00009 1.90496 A34 1.92600 -0.00044 -0.00004 0.00003 -0.00001 1.92599 A35 1.69919 0.00336 0.00104 0.00026 0.00129 1.70048 A36 1.97660 0.00006 0.00003 -0.00001 0.00002 1.97661 A37 1.87185 -0.00060 -0.00004 -0.00002 -0.00006 1.87179 A38 1.94089 0.00080 0.00020 -0.00006 0.00014 1.94102 A39 1.90496 0.00039 -0.00003 0.00005 0.00002 1.90498 A40 1.92605 -0.00056 -0.00004 0.00002 -0.00002 1.92603 A41 1.83704 -0.00010 -0.00013 0.00003 -0.00010 1.83694 A42 1.69944 0.00335 -0.00102 -0.00001 -0.00103 1.69841 D1 -1.08834 0.00069 0.00109 0.00016 0.00125 -1.08709 D2 2.49611 0.00045 0.00070 0.00016 0.00086 2.49697 D3 -0.02388 0.00005 -0.00025 0.00001 -0.00024 -0.02412 D4 -2.69869 -0.00026 -0.00036 -0.00001 -0.00038 -2.69906 D5 2.68158 0.00030 0.00011 0.00000 0.00011 2.68169 D6 0.00677 -0.00001 0.00000 -0.00002 -0.00002 0.00675 D7 2.87379 0.00008 0.00042 0.00015 0.00057 2.87436 D8 0.06397 -0.00002 0.00006 0.00013 0.00019 0.06416 D9 -0.53157 -0.00094 -0.00133 -0.00027 -0.00160 -0.53316 D10 1.11682 -0.00070 -0.00004 0.00006 0.00002 1.11685 D11 -2.49866 -0.00040 0.00011 0.00010 0.00020 -2.49845 D12 -0.07469 0.00003 -0.00007 -0.00009 -0.00016 -0.07485 D13 -2.86018 -0.00014 -0.00029 -0.00016 -0.00045 -2.86062 D14 0.51978 0.00099 -0.00033 -0.00013 -0.00047 0.51931 D15 0.11111 -0.00004 0.00011 0.00017 0.00027 0.11138 D16 2.13653 0.00000 0.00025 0.00015 0.00040 2.13692 D17 -1.92701 -0.00001 -0.00003 0.00025 0.00021 -1.92679 D18 -0.10719 0.00003 -0.00011 -0.00018 -0.00029 -0.10747 D19 -2.13256 0.00000 -0.00026 -0.00016 -0.00042 -2.13298 D20 1.93172 0.00001 0.00005 -0.00024 -0.00018 1.93154 D21 -2.94348 0.00006 0.00004 -0.00010 -0.00005 -2.94354 D22 0.55487 0.00003 -0.00003 0.00025 0.00021 0.55508 D23 -0.01217 0.00002 -0.00003 -0.00010 -0.00013 -0.01230 D24 -2.79701 -0.00001 -0.00011 0.00025 0.00014 -2.79687 D25 -0.00481 -0.00002 0.00030 0.00003 0.00033 -0.00448 D26 2.93480 -0.00003 0.00025 0.00003 0.00028 2.93508 D27 -2.94166 0.00001 0.00038 0.00002 0.00040 -2.94127 D28 -0.00205 0.00001 0.00032 0.00002 0.00034 -0.00171 D29 -0.53006 -0.00001 -0.00097 -0.00038 -0.00135 -0.53141 D30 1.57265 0.00011 -0.00102 -0.00034 -0.00136 1.57129 D31 -2.71073 0.00006 -0.00109 -0.00036 -0.00145 -2.71217 D32 2.95006 -0.00003 -0.00104 -0.00005 -0.00109 2.94897 D33 -1.23041 0.00008 -0.00109 -0.00001 -0.00110 -1.23151 D34 0.76940 0.00003 -0.00116 -0.00002 -0.00119 0.76821 D35 2.93632 0.00000 0.00002 -0.00001 0.00000 2.93632 D36 0.00226 0.00000 0.00007 0.00000 0.00007 0.00232 D37 -0.54443 -0.00003 0.00038 -0.00016 0.00022 -0.54421 D38 2.80469 -0.00002 0.00043 -0.00014 0.00029 2.80498 D39 -1.58570 -0.00004 -0.00152 -0.00008 -0.00160 -1.58730 D40 2.69812 0.00004 -0.00160 -0.00009 -0.00169 2.69642 D41 0.51738 0.00005 -0.00135 -0.00001 -0.00135 0.51603 D42 1.23426 -0.00006 -0.00119 -0.00022 -0.00141 1.23285 D43 -0.76511 0.00003 -0.00127 -0.00023 -0.00150 -0.76661 D44 -2.94585 0.00003 -0.00101 -0.00014 -0.00116 -2.94700 D45 -0.55799 -0.00121 0.00093 0.00018 0.00110 -0.55689 D46 -2.57951 -0.00090 0.00074 0.00020 0.00094 -2.57857 D47 1.65105 -0.00102 0.00070 0.00006 0.00077 1.65182 D48 0.00659 -0.00005 0.00153 0.00025 0.00178 0.00837 D49 -2.07722 0.00041 0.00159 0.00025 0.00184 -2.07539 D50 2.19524 0.00062 0.00178 0.00018 0.00196 2.19720 D51 2.09108 -0.00045 0.00182 0.00029 0.00211 2.09319 D52 0.00727 0.00001 0.00188 0.00029 0.00217 0.00943 D53 -2.00346 0.00022 0.00207 0.00022 0.00229 -2.00117 D54 -2.18209 -0.00068 0.00189 0.00043 0.00232 -2.17977 D55 2.01729 -0.00023 0.00195 0.00043 0.00238 2.01966 D56 0.00656 -0.00002 0.00214 0.00036 0.00250 0.00906 D57 0.54792 0.00141 0.00061 0.00011 0.00071 0.54863 D58 -1.66083 0.00115 0.00045 0.00015 0.00060 -1.66023 D59 2.56930 0.00103 0.00059 0.00006 0.00065 2.56995 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003772 0.001800 NO RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-7.322650D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089304 -1.328999 -4.783068 2 1 0 -0.660496 -2.072083 -4.962962 3 6 0 0.097863 0.048122 -4.776153 4 1 0 -0.642913 0.798404 -4.967709 5 8 0 1.401176 0.516644 -5.051497 6 8 0 1.386073 -1.813078 -5.053905 7 6 0 2.260167 -0.653357 -5.135950 8 1 0 2.739576 -0.655327 -6.122822 9 1 0 2.931836 -0.659325 -4.267720 10 6 0 0.954365 0.059275 -2.213060 11 6 0 -0.139375 0.719382 -2.703342 12 6 0 -0.168863 -2.013910 -2.687858 13 6 0 0.939181 -1.372428 -2.207918 14 1 0 1.888700 0.576283 -2.014575 15 1 0 -0.101127 1.791506 -2.897098 16 1 0 -0.152314 -3.086427 -2.880171 17 1 0 1.863302 -1.907038 -2.007119 18 6 0 -1.542606 -1.402916 -2.566023 19 1 0 -1.980021 -1.761533 -1.608664 20 1 0 -2.219484 -1.781316 -3.354541 21 6 0 -1.525852 0.138822 -2.568197 22 1 0 -1.946285 0.509483 -1.607841 23 1 0 -2.201406 0.529700 -3.351571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070857 0.000000 3 C 1.377166 2.259486 0.000000 4 H 2.257450 2.870544 1.071618 0.000000 5 O 2.280233 3.310564 1.412073 2.065117 0.000000 6 O 1.410424 2.064897 2.280504 3.308180 2.329773 7 C 2.300797 3.251612 2.301540 3.250199 1.453927 8 H 3.045114 3.861731 3.047459 3.858608 2.076673 9 H 2.965474 3.922256 2.964859 3.923492 2.083298 10 C 3.046404 3.835678 2.702437 3.268899 2.909562 11 C 2.928041 3.629012 2.191671 2.321024 2.815712 12 C 2.219382 2.328344 2.946879 3.651240 3.802041 13 C 2.712116 3.261710 3.053131 3.851231 3.444993 14 H 3.812149 4.712243 3.333522 3.896075 3.076383 15 H 3.651123 4.416787 2.570960 2.359495 2.919524 16 H 2.601528 2.371743 3.671885 4.437388 4.484430 17 H 3.344711 3.890219 3.821908 4.729231 3.918678 18 C 2.753885 2.640306 3.111483 3.379845 4.304433 19 H 3.813926 3.617859 4.198267 4.429934 5.336261 20 H 2.752414 2.258763 3.276877 3.426783 4.611882 21 C 3.109483 3.372216 2.742217 2.640509 3.857074 22 H 4.195916 4.424316 3.798632 3.615379 4.802532 23 H 3.278918 3.426406 2.747361 2.261195 3.983531 6 7 8 9 10 6 O 0.000000 7 C 1.454553 0.000000 8 H 2.077244 1.097157 0.000000 9 H 2.082934 1.097724 1.865043 0.000000 10 C 3.429647 3.279672 4.357049 2.940817 0.000000 11 C 3.776969 3.682363 4.676648 3.712203 1.368351 12 C 2.838369 3.707351 4.701462 3.734327 2.405238 13 C 2.914366 3.291723 4.368310 2.953299 1.431793 14 H 3.898616 3.375350 4.372477 2.773360 1.086129 15 H 4.456075 4.070077 4.945896 4.133284 2.140699 16 H 2.951808 4.102247 4.978761 4.162703 3.400768 17 H 3.085366 3.393936 4.390177 2.794436 2.175998 18 C 3.864576 4.650532 5.616653 4.844515 2.915039 19 H 4.816942 5.625744 6.623890 5.693135 3.505889 20 H 3.986087 4.951059 5.789949 5.350594 3.842404 21 C 4.297438 4.642720 5.608914 4.836983 2.506776 22 H 5.326750 5.611951 6.610533 5.677776 2.997123 23 H 4.610484 4.948664 5.787697 5.348204 3.387683 11 12 13 14 15 11 C 0.000000 12 C 2.733495 0.000000 13 C 2.405077 1.367335 0.000000 14 H 2.146617 3.375793 2.176337 0.000000 15 H 1.090162 3.811766 3.401130 2.492995 0.000000 16 H 3.809937 1.089748 2.140346 4.281407 4.878231 17 H 3.375430 2.145815 1.086337 2.483462 4.281387 18 C 2.547953 1.508419 2.507675 3.999398 3.520200 19 H 3.277383 2.123357 3.005370 4.538409 4.220710 20 H 3.317288 2.168781 3.385129 4.922495 4.178725 21 C 1.509183 2.547547 2.913771 3.486694 2.206668 22 H 2.123465 3.270043 3.496798 3.857072 2.590440 23 H 2.169828 3.322905 3.845688 4.303336 2.491962 16 17 18 19 20 16 H 0.000000 17 H 2.493168 0.000000 18 C 2.205859 3.488083 0.000000 19 H 2.590867 3.866661 1.111969 0.000000 20 H 2.490289 4.301220 1.105943 1.762333 0.000000 21 C 3.519399 3.998339 1.541831 2.176769 2.187782 22 H 4.215178 4.529012 2.176773 2.271267 2.893675 23 H 4.182987 4.926165 2.187718 2.887298 2.311088 21 22 23 21 C 0.000000 22 H 1.111952 0.000000 23 H 1.105819 1.762411 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 -0.636595 0.679005 -0.980624 2 1 0 -0.237148 1.418725 -1.643943 3 6 0 -0.638156 -0.698047 -0.962954 4 1 0 -0.253847 -1.451678 -1.620763 5 8 0 -1.750393 -1.162611 -0.227386 6 8 0 -1.740707 1.167020 -0.251192 7 6 0 -2.413956 0.010292 0.318404 8 1 0 -3.452819 0.010887 -0.034466 9 1 0 -2.268705 0.021522 1.406417 10 6 0 0.582468 -0.697839 1.448113 11 6 0 1.002508 -1.363558 0.328842 12 6 0 1.035166 1.369641 0.305414 13 6 0 0.597280 0.733807 1.433941 14 1 0 0.066585 -1.210743 2.254631 15 1 0 0.837467 -2.436146 0.225062 16 1 0 0.887125 2.441593 0.176747 17 1 0 0.090576 1.272479 2.229688 18 6 0 2.087387 0.753951 -0.582891 19 1 0 3.075859 1.114000 -0.222666 20 1 0 2.002615 1.127318 -1.620446 21 6 0 2.073546 -0.787714 -0.564978 22 1 0 3.051966 -1.156861 -0.187009 23 1 0 1.991243 -1.183593 -1.594220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9501975 1.0784015 0.9891120 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9890853819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000190 -0.000026 -0.000054 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.893760332031E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9998 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 0.002107350 0.005731877 -0.017410456 2 1 0.000015346 -0.000002702 -0.000000007 3 6 0.002078189 -0.005998061 -0.018401375 4 1 0.000015720 0.000001170 0.000012675 5 8 0.000020119 0.000003692 -0.000007433 6 8 0.000026586 -0.000009839 -0.000006883 7 6 -0.000003845 0.000002009 0.000004637 8 1 -0.000003570 0.000001069 -0.000004384 9 1 -0.000003939 -0.000000560 0.000005022 10 6 -0.000009454 0.000023287 -0.000009875 11 6 -0.002103370 0.005959404 0.018408762 12 6 -0.002134252 -0.005692544 0.017420988 13 6 -0.000010418 -0.000023363 -0.000010509 14 1 0.000004550 -0.000007032 0.000002271 15 1 0.000001517 -0.000002685 -0.000005508 16 1 0.000000578 0.000002270 -0.000003964 17 1 0.000004004 0.000007808 0.000002566 18 6 -0.000015589 0.000026958 0.000008930 19 1 0.000003179 0.000005054 0.000000446 20 1 0.000006044 -0.000004966 -0.000009172 21 6 0.000002030 -0.000021124 0.000016033 22 1 0.000001997 -0.000004267 -0.000002278 23 1 -0.000002772 0.000002545 -0.000010486 ------------------------------------------------------------------- Cartesian Forces: Max 0.018408762 RMS 0.004566106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018162931 RMS 0.002296541 Search for a local minimum. Step number 18 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 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.67D-07 DEPred=-7.32D-08 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.04D-02 DXMaxT set to 1.44D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00597 0.00692 0.00959 0.01486 Eigenvalues --- 0.01566 0.02013 0.02039 0.02122 0.02189 Eigenvalues --- 0.02531 0.02711 0.02795 0.03813 0.04027 Eigenvalues --- 0.04714 0.04898 0.05462 0.07040 0.07382 Eigenvalues --- 0.07738 0.07940 0.09425 0.11449 0.11747 Eigenvalues --- 0.11860 0.13653 0.13914 0.14647 0.15160 Eigenvalues --- 0.15635 0.15899 0.16102 0.18850 0.19919 Eigenvalues --- 0.20402 0.22834 0.23983 0.28243 0.29287 Eigenvalues --- 0.30149 0.33224 0.33321 0.33741 0.34171 Eigenvalues --- 0.34344 0.34549 0.34803 0.34971 0.35102 Eigenvalues --- 0.35141 0.36123 0.37054 0.39121 0.39947 Eigenvalues --- 0.40681 0.45263 0.48282 0.52393 0.56526 Eigenvalues --- 0.603931000.000001000.000001000.000001000.00000 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: 18 17 16 15 14 RFO step: Lambda=-2.13573027D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17985 -0.05038 -0.52977 0.51597 -0.11566 Iteration 1 RMS(Cart)= 0.00010887 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02363 0.00002 -0.00002 -0.00001 -0.00003 2.02360 R2 2.60247 -0.00021 -0.00006 -0.00002 -0.00008 2.60239 R3 2.66531 0.00000 0.00007 0.00001 0.00009 2.66540 R4 4.19402 0.01745 0.00000 0.00000 0.00000 4.19402 R5 4.26844 0.00077 -0.00040 -0.00006 -0.00047 4.26798 R6 2.02507 0.00009 -0.00002 -0.00001 -0.00003 2.02503 R7 2.66843 0.00000 0.00006 0.00001 0.00007 2.66850 R8 4.14166 0.01816 0.00000 0.00000 0.00000 4.14166 R9 4.27304 0.00089 -0.00013 0.00013 0.00000 4.27304 R10 2.74752 0.00005 -0.00004 0.00000 -0.00004 2.74748 R11 2.74871 0.00005 -0.00002 0.00000 -0.00002 2.74868 R12 2.07333 0.00000 0.00001 -0.00001 0.00001 2.07334 R13 2.07440 0.00000 0.00002 0.00000 0.00002 2.07442 R14 2.58581 -0.00002 -0.00002 -0.00001 -0.00003 2.58578 R15 2.70570 0.00005 0.00007 -0.00003 0.00004 2.70573 R16 2.05249 0.00000 0.00001 0.00000 0.00000 2.05249 R17 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R18 2.85194 -0.00011 -0.00003 0.00004 0.00001 2.85195 R19 2.58389 0.00003 -0.00002 -0.00001 -0.00003 2.58386 R20 2.05933 0.00000 0.00002 -0.00001 0.00000 2.05933 R21 2.85050 -0.00006 -0.00001 0.00005 0.00003 2.85053 R22 2.05288 0.00000 0.00000 -0.00001 0.00000 2.05288 R23 2.10132 0.00000 -0.00001 0.00000 -0.00002 2.10130 R24 2.08993 0.00060 0.00006 -0.00002 0.00004 2.08997 R25 2.91364 0.00006 -0.00004 -0.00003 -0.00007 2.91357 R26 2.10128 0.00000 -0.00001 0.00000 -0.00002 2.10127 R27 2.08969 0.00062 0.00007 -0.00001 0.00005 2.08975 A1 2.34492 -0.00020 0.00015 0.00001 0.00016 2.34508 A2 1.95341 0.00018 -0.00009 -0.00004 -0.00012 1.95329 A3 1.91607 0.00008 -0.00001 0.00000 0.00000 1.91607 A4 1.84868 0.00056 0.00002 -0.00005 -0.00003 1.84864 A5 2.33911 -0.00013 0.00017 0.00002 0.00018 2.33929 A6 1.91404 0.00006 0.00000 0.00000 0.00000 1.91404 A7 1.95074 0.00017 -0.00009 -0.00003 -0.00012 1.95062 A8 1.83951 0.00058 0.00008 -0.00002 0.00006 1.83956 A9 1.86463 -0.00007 0.00001 -0.00001 0.00000 1.86463 A10 1.86471 -0.00009 0.00000 -0.00001 -0.00001 1.86469 A11 1.85802 0.00003 0.00000 0.00000 0.00000 1.85802 A12 1.88794 0.00001 0.00002 -0.00003 -0.00001 1.88792 A13 1.89645 -0.00002 0.00002 -0.00002 0.00001 1.89646 A14 1.88797 0.00001 0.00002 -0.00002 0.00000 1.88797 A15 1.89521 -0.00003 0.00000 -0.00001 -0.00001 1.89520 A16 2.03092 0.00001 -0.00006 0.00007 0.00002 2.03094 A17 2.06598 -0.00002 -0.00001 0.00001 0.00000 2.06598 A18 2.12169 0.00002 0.00003 0.00004 0.00007 2.12176 A19 2.07653 0.00000 -0.00003 -0.00005 -0.00007 2.07645 A20 2.10606 0.00003 0.00001 0.00001 0.00001 2.10607 A21 2.11374 -0.00003 -0.00001 0.00002 0.00001 2.11376 A22 2.01138 0.00000 0.00001 0.00001 0.00003 2.01141 A23 2.10757 0.00002 0.00000 0.00000 0.00000 2.10757 A24 2.11722 -0.00004 0.00001 0.00002 0.00003 2.11725 A25 2.01168 0.00002 0.00001 0.00000 0.00001 2.01168 A26 2.06741 0.00003 -0.00001 0.00001 0.00001 2.06742 A27 2.07571 -0.00003 -0.00003 -0.00004 -0.00008 2.07564 A28 2.12159 0.00000 0.00004 0.00004 0.00007 2.12166 A29 1.87251 -0.00050 0.00003 0.00000 0.00003 1.87254 A30 1.94037 0.00077 -0.00008 -0.00003 -0.00011 1.94026 A31 1.97689 -0.00003 0.00001 0.00000 0.00001 1.97690 A32 1.83666 -0.00017 0.00003 0.00003 0.00007 1.83673 A33 1.90496 0.00036 0.00000 -0.00001 -0.00002 1.90494 A34 1.92599 -0.00045 0.00002 0.00001 0.00003 1.92602 A35 1.70048 0.00337 0.00008 0.00009 0.00017 1.70065 A36 1.97661 0.00006 0.00002 0.00000 0.00002 1.97663 A37 1.87179 -0.00061 0.00003 0.00000 0.00002 1.87181 A38 1.94102 0.00080 -0.00004 0.00000 -0.00004 1.94098 A39 1.90498 0.00039 0.00001 -0.00002 -0.00001 1.90497 A40 1.92603 -0.00056 -0.00001 -0.00001 -0.00002 1.92601 A41 1.83694 -0.00010 0.00000 0.00003 0.00003 1.83698 A42 1.69841 0.00336 -0.00006 -0.00003 -0.00010 1.69831 D1 -1.08709 0.00068 0.00028 -0.00008 0.00020 -1.08689 D2 2.49697 0.00045 0.00013 -0.00003 0.00010 2.49707 D3 -0.02412 0.00006 0.00003 0.00004 0.00006 -0.02406 D4 -2.69906 -0.00026 -0.00015 0.00008 -0.00007 -2.69913 D5 2.68169 0.00031 0.00016 -0.00002 0.00014 2.68182 D6 0.00675 -0.00001 -0.00002 0.00003 0.00001 0.00676 D7 2.87436 0.00008 0.00020 0.00001 0.00021 2.87458 D8 0.06416 -0.00001 0.00004 0.00005 0.00009 0.06425 D9 -0.53316 -0.00094 -0.00025 0.00007 -0.00019 -0.53335 D10 1.11685 -0.00070 -0.00026 -0.00003 -0.00028 1.11656 D11 -2.49845 -0.00040 -0.00006 -0.00007 -0.00013 -2.49859 D12 -0.07485 0.00003 -0.00001 -0.00009 -0.00010 -0.07495 D13 -2.86062 -0.00013 -0.00022 -0.00006 -0.00028 -2.86090 D14 0.51931 0.00097 0.00023 0.00007 0.00030 0.51961 D15 0.11138 -0.00004 0.00004 0.00011 0.00015 0.11154 D16 2.13692 -0.00001 0.00007 0.00007 0.00015 2.13707 D17 -1.92679 -0.00001 0.00003 0.00013 0.00016 -1.92663 D18 -0.10747 0.00003 -0.00005 -0.00010 -0.00015 -0.10762 D19 -2.13298 0.00001 -0.00008 -0.00005 -0.00013 -2.13312 D20 1.93154 0.00001 -0.00002 -0.00012 -0.00014 1.93140 D21 -2.94354 0.00005 0.00004 0.00007 0.00011 -2.94343 D22 0.55508 0.00003 -0.00001 -0.00007 -0.00008 0.55500 D23 -0.01230 0.00002 0.00003 0.00007 0.00010 -0.01220 D24 -2.79687 -0.00001 -0.00003 -0.00006 -0.00009 -2.79695 D25 -0.00448 -0.00002 0.00002 0.00001 0.00003 -0.00445 D26 2.93508 -0.00002 0.00000 0.00006 0.00006 2.93514 D27 -2.94127 0.00001 0.00003 -0.00001 0.00002 -2.94125 D28 -0.00171 0.00001 0.00001 0.00004 0.00005 -0.00166 D29 -0.53141 0.00000 -0.00006 0.00005 -0.00001 -0.53142 D30 1.57129 0.00011 -0.00002 0.00003 0.00001 1.57130 D31 -2.71217 0.00006 -0.00002 0.00006 0.00004 -2.71213 D32 2.94897 -0.00003 -0.00011 -0.00008 -0.00018 2.94879 D33 -1.23151 0.00008 -0.00007 -0.00010 -0.00017 -1.23168 D34 0.76821 0.00003 -0.00007 -0.00006 -0.00013 0.76808 D35 2.93632 0.00000 -0.00004 -0.00001 -0.00005 2.93627 D36 0.00232 0.00000 -0.00001 -0.00005 -0.00006 0.00226 D37 -0.54421 -0.00002 0.00003 0.00007 0.00009 -0.54411 D38 2.80498 -0.00002 0.00005 0.00003 0.00008 2.80506 D39 -1.58730 -0.00005 -0.00010 -0.00007 -0.00017 -1.58747 D40 2.69642 0.00004 -0.00012 -0.00009 -0.00021 2.69622 D41 0.51603 0.00005 -0.00008 -0.00008 -0.00016 0.51586 D42 1.23285 -0.00006 -0.00004 0.00001 -0.00003 1.23282 D43 -0.76661 0.00003 -0.00006 -0.00002 -0.00007 -0.76668 D44 -2.94700 0.00003 -0.00002 -0.00001 -0.00003 -2.94703 D45 -0.55689 -0.00121 0.00011 -0.00001 0.00011 -0.55678 D46 -2.57857 -0.00090 0.00010 -0.00001 0.00009 -2.57848 D47 1.65182 -0.00101 0.00008 -0.00002 0.00006 1.65188 D48 0.00837 -0.00005 0.00009 0.00002 0.00012 0.00848 D49 -2.07539 0.00041 0.00004 0.00004 0.00008 -2.07531 D50 2.19720 0.00062 0.00004 0.00002 0.00005 2.19725 D51 2.09319 -0.00045 0.00013 0.00001 0.00015 2.09334 D52 0.00943 0.00001 0.00008 0.00003 0.00011 0.00954 D53 -2.00117 0.00022 0.00008 0.00001 0.00009 -2.00108 D54 -2.17977 -0.00069 0.00018 0.00005 0.00023 -2.17954 D55 2.01966 -0.00023 0.00013 0.00007 0.00019 2.01986 D56 0.00906 -0.00003 0.00012 0.00005 0.00017 0.00923 D57 0.54863 0.00141 -0.00004 -0.00002 -0.00006 0.54858 D58 -1.66023 0.00115 -0.00002 -0.00001 -0.00003 -1.66026 D59 2.56995 0.00103 -0.00003 0.00000 -0.00003 2.56991 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.274640D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0709 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3772 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.4104 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2194 -DE/DX = 0.0174 ! ! R5 R(2,20) 2.2588 -DE/DX = 0.0008 ! ! R6 R(3,4) 1.0716 -DE/DX = 0.0001 ! ! R7 R(3,5) 1.4121 -DE/DX = 0.0 ! ! R8 R(3,11) 2.1917 -DE/DX = 0.0182 ! ! R9 R(4,23) 2.2612 -DE/DX = 0.0009 ! ! R10 R(5,7) 1.4539 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4546 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0972 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3684 -DE/DX = 0.0 ! ! R15 R(10,13) 1.4318 -DE/DX = 0.0001 ! ! R16 R(10,14) 1.0861 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0902 -DE/DX = 0.0 ! ! R18 R(11,21) 1.5092 -DE/DX = -0.0001 ! ! R19 R(12,13) 1.3673 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0897 -DE/DX = 0.0 ! ! R21 R(12,18) 1.5084 -DE/DX = -0.0001 ! ! R22 R(13,17) 1.0863 -DE/DX = 0.0 ! ! R23 R(18,19) 1.112 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1059 -DE/DX = 0.0006 ! ! R25 R(18,21) 1.5418 -DE/DX = 0.0001 ! ! R26 R(21,22) 1.112 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1058 -DE/DX = 0.0006 ! ! A1 A(2,1,3) 134.3538 -DE/DX = -0.0002 ! ! A2 A(2,1,6) 111.922 -DE/DX = 0.0002 ! ! A3 A(3,1,6) 109.7827 -DE/DX = 0.0001 ! ! A4 A(1,2,20) 105.9213 -DE/DX = 0.0006 ! ! A5 A(1,3,4) 134.0211 -DE/DX = -0.0001 ! ! A6 A(1,3,5) 109.6665 -DE/DX = 0.0001 ! ! A7 A(4,3,5) 111.769 -DE/DX = 0.0002 ! ! A8 A(3,4,23) 105.3959 -DE/DX = 0.0006 ! ! A9 A(3,5,7) 106.8355 -DE/DX = -0.0001 ! ! A10 A(1,6,7) 106.8398 -DE/DX = -0.0001 ! ! A11 A(5,7,6) 106.4567 -DE/DX = 0.0 ! ! A12 A(5,7,8) 108.1707 -DE/DX = 0.0 ! ! A13 A(5,7,9) 108.6588 -DE/DX = 0.0 ! ! A14 A(6,7,8) 108.173 -DE/DX = 0.0 ! ! A15 A(6,7,9) 108.5873 -DE/DX = 0.0 ! ! A16 A(8,7,9) 116.3633 -DE/DX = 0.0 ! ! A17 A(11,10,13) 118.3718 -DE/DX = 0.0 ! ! A18 A(11,10,14) 121.5639 -DE/DX = 0.0 ! ! A19 A(13,10,14) 118.9762 -DE/DX = 0.0 ! ! A20 A(10,11,15) 120.6682 -DE/DX = 0.0 ! ! A21 A(10,11,21) 121.1086 -DE/DX = 0.0 ! ! A22 A(15,11,21) 115.2436 -DE/DX = 0.0 ! ! A23 A(13,12,16) 120.7549 -DE/DX = 0.0 ! ! A24 A(13,12,18) 121.3077 -DE/DX = 0.0 ! ! A25 A(16,12,18) 115.2606 -DE/DX = 0.0 ! ! A26 A(10,13,12) 118.4539 -DE/DX = 0.0 ! ! A27 A(10,13,17) 118.9295 -DE/DX = 0.0 ! ! A28 A(12,13,17) 121.5581 -DE/DX = 0.0 ! ! A29 A(12,18,19) 107.2868 -DE/DX = -0.0005 ! ! A30 A(12,18,20) 111.1748 -DE/DX = 0.0008 ! ! A31 A(12,18,21) 113.2673 -DE/DX = 0.0 ! ! A32 A(19,18,20) 105.233 -DE/DX = -0.0002 ! ! A33 A(19,18,21) 109.1459 -DE/DX = 0.0004 ! ! A34 A(20,18,21) 110.3513 -DE/DX = -0.0004 ! ! A35 A(2,20,18) 97.4303 -DE/DX = 0.0034 ! ! A36 A(11,21,18) 113.2517 -DE/DX = 0.0001 ! ! A37 A(11,21,22) 107.2457 -DE/DX = -0.0006 ! ! A38 A(11,21,23) 111.2123 -DE/DX = 0.0008 ! ! A39 A(18,21,22) 109.1472 -DE/DX = 0.0004 ! ! A40 A(18,21,23) 110.3536 -DE/DX = -0.0006 ! ! A41 A(22,21,23) 105.2491 -DE/DX = -0.0001 ! ! A42 A(4,23,21) 97.3116 -DE/DX = 0.0034 ! ! D1 D(3,1,2,20) -62.2856 -DE/DX = 0.0007 ! ! D2 D(6,1,2,20) 143.0657 -DE/DX = 0.0005 ! ! D3 D(2,1,3,4) -1.3821 -DE/DX = 0.0001 ! ! D4 D(2,1,3,5) -154.6449 -DE/DX = -0.0003 ! ! D5 D(6,1,3,4) 153.6494 -DE/DX = 0.0003 ! ! D6 D(6,1,3,5) 0.3866 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.6889 -DE/DX = 0.0001 ! ! D8 D(3,1,6,7) 3.6761 -DE/DX = 0.0 ! ! D9 D(1,2,20,18) -30.548 -DE/DX = -0.0009 ! ! D10 D(1,3,4,23) 63.9905 -DE/DX = -0.0007 ! ! D11 D(5,3,4,23) -143.1509 -DE/DX = -0.0004 ! ! D12 D(1,3,5,7) -4.2884 -DE/DX = 0.0 ! ! D13 D(4,3,5,7) -163.9015 -DE/DX = -0.0001 ! ! D14 D(3,4,23,21) 29.7543 -DE/DX = 0.001 ! ! D15 D(3,5,7,6) 6.3819 -DE/DX = 0.0 ! ! D16 D(3,5,7,8) 122.4367 -DE/DX = 0.0 ! ! D17 D(3,5,7,9) -110.3972 -DE/DX = 0.0 ! ! D18 D(1,6,7,5) -6.1576 -DE/DX = 0.0 ! ! D19 D(1,6,7,8) -122.2109 -DE/DX = 0.0 ! ! D20 D(1,6,7,9) 110.6691 -DE/DX = 0.0 ! ! D21 D(13,10,11,15) -168.6524 -DE/DX = 0.0001 ! ! D22 D(13,10,11,21) 31.8037 -DE/DX = 0.0 ! ! D23 D(14,10,11,15) -0.7048 -DE/DX = 0.0 ! ! D24 D(14,10,11,21) -160.2487 -DE/DX = 0.0 ! ! D25 D(11,10,13,12) -0.2565 -DE/DX = 0.0 ! ! D26 D(11,10,13,17) 168.1676 -DE/DX = 0.0 ! ! D27 D(14,10,13,12) -168.5223 -DE/DX = 0.0 ! ! D28 D(14,10,13,17) -0.0981 -DE/DX = 0.0 ! ! D29 D(10,11,21,18) -30.4477 -DE/DX = 0.0 ! ! D30 D(10,11,21,22) 90.0283 -DE/DX = 0.0001 ! ! D31 D(10,11,21,23) -155.396 -DE/DX = 0.0001 ! ! D32 D(15,11,21,18) 168.9635 -DE/DX = 0.0 ! ! D33 D(15,11,21,22) -70.5605 -DE/DX = 0.0001 ! ! D34 D(15,11,21,23) 44.0153 -DE/DX = 0.0 ! ! D35 D(16,12,13,10) 168.2388 -DE/DX = 0.0 ! ! D36 D(16,12,13,17) 0.1331 -DE/DX = 0.0 ! ! D37 D(18,12,13,10) -31.1807 -DE/DX = 0.0 ! ! D38 D(18,12,13,17) 160.7136 -DE/DX = 0.0 ! ! D39 D(13,12,18,19) -90.9458 -DE/DX = 0.0 ! ! D40 D(13,12,18,20) 154.4937 -DE/DX = 0.0 ! ! D41 D(13,12,18,21) 29.5662 -DE/DX = 0.0 ! ! D42 D(16,12,18,19) 70.6371 -DE/DX = -0.0001 ! ! D43 D(16,12,18,20) -43.9234 -DE/DX = 0.0 ! ! D44 D(16,12,18,21) -168.8509 -DE/DX = 0.0 ! ! D45 D(12,18,20,2) -31.9072 -DE/DX = -0.0012 ! ! D46 D(19,18,20,2) -147.7409 -DE/DX = -0.0009 ! ! D47 D(21,18,20,2) 94.6421 -DE/DX = -0.001 ! ! D48 D(12,18,21,11) 0.4795 -DE/DX = 0.0 ! ! D49 D(12,18,21,22) -118.9109 -DE/DX = 0.0004 ! ! D50 D(12,18,21,23) 125.8901 -DE/DX = 0.0006 ! ! D51 D(19,18,21,11) 119.9309 -DE/DX = -0.0004 ! ! D52 D(19,18,21,22) 0.5405 -DE/DX = 0.0 ! ! D53 D(19,18,21,23) -114.6585 -DE/DX = 0.0002 ! ! D54 D(20,18,21,11) -124.8915 -DE/DX = -0.0007 ! ! D55 D(20,18,21,22) 115.7182 -DE/DX = -0.0002 ! ! D56 D(20,18,21,23) 0.5192 -DE/DX = 0.0 ! ! D57 D(11,21,23,4) 31.4345 -DE/DX = 0.0014 ! ! D58 D(18,21,23,4) -95.1242 -DE/DX = 0.0012 ! ! D59 D(22,21,23,4) 147.2472 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089304 -1.328999 -4.783068 2 1 0 -0.660496 -2.072083 -4.962962 3 6 0 0.097863 0.048122 -4.776153 4 1 0 -0.642913 0.798404 -4.967709 5 8 0 1.401176 0.516644 -5.051497 6 8 0 1.386073 -1.813078 -5.053905 7 6 0 2.260167 -0.653357 -5.135950 8 1 0 2.739576 -0.655327 -6.122822 9 1 0 2.931836 -0.659325 -4.267720 10 6 0 0.954365 0.059275 -2.213060 11 6 0 -0.139375 0.719382 -2.703342 12 6 0 -0.168863 -2.013910 -2.687858 13 6 0 0.939181 -1.372428 -2.207918 14 1 0 1.888700 0.576283 -2.014575 15 1 0 -0.101127 1.791506 -2.897098 16 1 0 -0.152314 -3.086427 -2.880171 17 1 0 1.863302 -1.907038 -2.007119 18 6 0 -1.542606 -1.402916 -2.566023 19 1 0 -1.980021 -1.761533 -1.608664 20 1 0 -2.219484 -1.781316 -3.354541 21 6 0 -1.525852 0.138822 -2.568197 22 1 0 -1.946285 0.509483 -1.607841 23 1 0 -2.201406 0.529700 -3.351571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070857 0.000000 3 C 1.377166 2.259486 0.000000 4 H 2.257450 2.870544 1.071618 0.000000 5 O 2.280233 3.310564 1.412073 2.065117 0.000000 6 O 1.410424 2.064897 2.280504 3.308180 2.329773 7 C 2.300797 3.251612 2.301540 3.250199 1.453927 8 H 3.045114 3.861731 3.047459 3.858608 2.076673 9 H 2.965474 3.922256 2.964859 3.923492 2.083298 10 C 3.046404 3.835678 2.702437 3.268899 2.909562 11 C 2.928041 3.629012 2.191671 2.321024 2.815712 12 C 2.219382 2.328344 2.946879 3.651240 3.802041 13 C 2.712116 3.261710 3.053131 3.851231 3.444993 14 H 3.812149 4.712243 3.333522 3.896075 3.076383 15 H 3.651123 4.416787 2.570960 2.359495 2.919524 16 H 2.601528 2.371743 3.671885 4.437388 4.484430 17 H 3.344711 3.890219 3.821908 4.729231 3.918678 18 C 2.753885 2.640306 3.111483 3.379845 4.304433 19 H 3.813926 3.617859 4.198267 4.429934 5.336261 20 H 2.752414 2.258763 3.276877 3.426783 4.611882 21 C 3.109483 3.372216 2.742217 2.640509 3.857074 22 H 4.195916 4.424316 3.798632 3.615379 4.802532 23 H 3.278918 3.426406 2.747361 2.261195 3.983531 6 7 8 9 10 6 O 0.000000 7 C 1.454553 0.000000 8 H 2.077244 1.097157 0.000000 9 H 2.082934 1.097724 1.865043 0.000000 10 C 3.429647 3.279672 4.357049 2.940817 0.000000 11 C 3.776969 3.682363 4.676648 3.712203 1.368351 12 C 2.838369 3.707351 4.701462 3.734327 2.405238 13 C 2.914366 3.291723 4.368310 2.953299 1.431793 14 H 3.898616 3.375350 4.372477 2.773360 1.086129 15 H 4.456075 4.070077 4.945896 4.133284 2.140699 16 H 2.951808 4.102247 4.978761 4.162703 3.400768 17 H 3.085366 3.393936 4.390177 2.794436 2.175998 18 C 3.864576 4.650532 5.616653 4.844515 2.915039 19 H 4.816942 5.625744 6.623890 5.693135 3.505889 20 H 3.986087 4.951059 5.789949 5.350594 3.842404 21 C 4.297438 4.642720 5.608914 4.836983 2.506776 22 H 5.326750 5.611951 6.610533 5.677776 2.997123 23 H 4.610484 4.948664 5.787697 5.348204 3.387683 11 12 13 14 15 11 C 0.000000 12 C 2.733495 0.000000 13 C 2.405077 1.367335 0.000000 14 H 2.146617 3.375793 2.176337 0.000000 15 H 1.090162 3.811766 3.401130 2.492995 0.000000 16 H 3.809937 1.089748 2.140346 4.281407 4.878231 17 H 3.375430 2.145815 1.086337 2.483462 4.281387 18 C 2.547953 1.508419 2.507675 3.999398 3.520200 19 H 3.277383 2.123357 3.005370 4.538409 4.220710 20 H 3.317288 2.168781 3.385129 4.922495 4.178725 21 C 1.509183 2.547547 2.913771 3.486694 2.206668 22 H 2.123465 3.270043 3.496798 3.857072 2.590440 23 H 2.169828 3.322905 3.845688 4.303336 2.491962 16 17 18 19 20 16 H 0.000000 17 H 2.493168 0.000000 18 C 2.205859 3.488083 0.000000 19 H 2.590867 3.866661 1.111969 0.000000 20 H 2.490289 4.301220 1.105943 1.762333 0.000000 21 C 3.519399 3.998339 1.541831 2.176769 2.187782 22 H 4.215178 4.529012 2.176773 2.271267 2.893675 23 H 4.182987 4.926165 2.187718 2.887298 2.311088 21 22 23 21 C 0.000000 22 H 1.111952 0.000000 23 H 1.105819 1.762411 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 -0.636595 0.679005 -0.980624 2 1 0 -0.237148 1.418725 -1.643943 3 6 0 -0.638156 -0.698047 -0.962954 4 1 0 -0.253847 -1.451678 -1.620763 5 8 0 -1.750393 -1.162611 -0.227386 6 8 0 -1.740707 1.167020 -0.251192 7 6 0 -2.413956 0.010292 0.318404 8 1 0 -3.452819 0.010887 -0.034466 9 1 0 -2.268705 0.021522 1.406417 10 6 0 0.582468 -0.697839 1.448113 11 6 0 1.002508 -1.363558 0.328842 12 6 0 1.035166 1.369641 0.305414 13 6 0 0.597280 0.733807 1.433941 14 1 0 0.066585 -1.210743 2.254631 15 1 0 0.837467 -2.436146 0.225062 16 1 0 0.887125 2.441593 0.176747 17 1 0 0.090576 1.272479 2.229688 18 6 0 2.087387 0.753951 -0.582891 19 1 0 3.075859 1.114000 -0.222666 20 1 0 2.002615 1.127318 -1.620446 21 6 0 2.073546 -0.787714 -0.564978 22 1 0 3.051966 -1.156861 -0.187009 23 1 0 1.991243 -1.183593 -1.594220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9501975 1.0784015 0.9891120 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16774 -1.08723 -1.05806 -0.96550 -0.95412 Alpha occ. eigenvalues -- -0.94929 -0.87058 -0.80294 -0.79129 -0.76383 Alpha occ. eigenvalues -- -0.65929 -0.63366 -0.62294 -0.60026 -0.58292 Alpha occ. eigenvalues -- -0.56836 -0.55538 -0.53067 -0.50657 -0.49865 Alpha occ. eigenvalues -- -0.49234 -0.48468 -0.46352 -0.46259 -0.44435 Alpha occ. eigenvalues -- -0.43084 -0.42320 -0.39029 -0.31199 -0.30045 Alpha virt. eigenvalues -- 0.01766 0.02482 0.06099 0.08296 0.08706 Alpha virt. eigenvalues -- 0.11196 0.14362 0.14854 0.16305 0.17170 Alpha virt. eigenvalues -- 0.17242 0.18306 0.18436 0.18886 0.19169 Alpha virt. eigenvalues -- 0.20466 0.20843 0.20907 0.21239 0.21752 Alpha virt. eigenvalues -- 0.22046 0.22663 0.23054 0.23502 0.24082 Alpha virt. eigenvalues -- 0.24170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.003032 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.818578 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.001892 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.818935 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.422227 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.420046 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.787340 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872688 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873649 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.173600 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.102751 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.107673 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.168873 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856630 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866722 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866652 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856938 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.261951 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857396 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871002 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.263229 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857252 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870946 Mulliken charges: 1 1 C -0.003032 2 H 0.181422 3 C -0.001892 4 H 0.181065 5 O -0.422227 6 O -0.420046 7 C 0.212660 8 H 0.127312 9 H 0.126351 10 C -0.173600 11 C -0.102751 12 C -0.107673 13 C -0.168873 14 H 0.143370 15 H 0.133278 16 H 0.133348 17 H 0.143062 18 C -0.261951 19 H 0.142604 20 H 0.128998 21 C -0.263229 22 H 0.142748 23 H 0.129054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178390 3 C 0.179173 5 O -0.422227 6 O -0.420046 7 C 0.466324 10 C -0.030230 11 C 0.030528 12 C 0.025675 13 C -0.025811 18 C 0.009651 21 C 0.008573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1312 Y= -0.0131 Z= -0.8270 Tot= 1.4013 N-N= 3.819890853819D+02 E-N=-6.877114048240D+02 KE=-3.753758230263D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C9H12O2|SL7514|02-Mar-201 7|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|C,0.0893041017,-1.3289994306,-4.7830680 297|H,-0.6604961709,-2.0720826972,-4.9629620749|C,0.0978632015,0.04812 21648,-4.7761534893|H,-0.6429133628,0.7984038434,-4.9677089148|O,1.401 1755718,0.5166444524,-5.051497123|O,1.386073281,-1.813077927,-5.053904 9318|C,2.2601673768,-0.6533572596,-5.1359499271|H,2.7395764509,-0.6553 273848,-6.1228221854|H,2.931835917,-0.6593251099,-4.2677197456|C,0.954 3647605,0.0592753737,-2.2130602368|C,-0.1393752462,0.71938231,-2.70334 19821|C,-0.1688632411,-2.0139100933,-2.6878579508|C,0.9391806025,-1.37 24275038,-2.2079177237|H,1.8886998499,0.5762833346,-2.0145748319|H,-0. 1011266702,1.7915059641,-2.8970978738|H,-0.1523137188,-3.0864274222,-2 .8801711605|H,1.863301873,-1.9070380362,-2.0071185393|C,-1.5426061456, -1.4029160526,-2.5660232496|H,-1.9800211916,-1.7615332999,-1.608663984 3|H,-2.2194842421,-1.7813155395,-3.3545406283|C,-1.5258521049,0.138822 2402,-2.5681966321|H,-1.9462854268,0.5094827617,-1.6078406683|H,-2.201 4064155,0.529700062,-3.351571097||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0089376|RMSD=8.931e-009|RMSF=4.566e-003|Dipole=-0.5442822,0.00342 72,0.0877388|PG=C01 [X(C9H12O2)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:43:21 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=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 PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0893041017,-1.3289994306,-4.7830680297 H,0,-0.6604961709,-2.0720826972,-4.9629620749 C,0,0.0978632015,0.0481221648,-4.7761534893 H,0,-0.6429133628,0.7984038434,-4.9677089148 O,0,1.4011755718,0.5166444524,-5.051497123 O,0,1.386073281,-1.813077927,-5.0539049318 C,0,2.2601673768,-0.6533572596,-5.1359499271 H,0,2.7395764509,-0.6553273848,-6.1228221854 H,0,2.931835917,-0.6593251099,-4.2677197456 C,0,0.9543647605,0.0592753737,-2.2130602368 C,0,-0.1393752462,0.71938231,-2.7033419821 C,0,-0.1688632411,-2.0139100933,-2.6878579508 C,0,0.9391806025,-1.3724275038,-2.2079177237 H,0,1.8886998499,0.5762833346,-2.0145748319 H,0,-0.1011266702,1.7915059641,-2.8970978738 H,0,-0.1523137188,-3.0864274222,-2.8801711605 H,0,1.863301873,-1.9070380362,-2.0071185393 C,0,-1.5426061456,-1.4029160526,-2.5660232496 H,0,-1.9800211916,-1.7615332999,-1.6086639843 H,0,-2.2194842421,-1.7813155395,-3.3545406283 C,0,-1.5258521049,0.1388222402,-2.5681966321 H,0,-1.9462854268,0.5094827617,-1.6078406683 H,0,-2.2014064155,0.529700062,-3.351571097 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0709 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3772 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4104 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2194 frozen, calculate D2E/DX2 analyt! ! R5 R(2,20) 2.2588 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0716 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4121 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.1917 frozen, calculate D2E/DX2 analyt! ! R9 R(4,23) 2.2612 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.4539 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4546 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0977 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3684 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.4318 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0861 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(11,21) 1.5092 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3673 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.0897 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.5084 calculate D2E/DX2 analytically ! ! R22 R(13,17) 1.0863 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.112 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1059 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5418 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.112 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1058 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 134.3538 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.922 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 109.7827 calculate D2E/DX2 analytically ! ! A4 A(1,2,20) 105.9213 calculate D2E/DX2 analytically ! ! A5 A(1,3,4) 134.0211 calculate D2E/DX2 analytically ! ! A6 A(1,3,5) 109.6665 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 111.769 calculate D2E/DX2 analytically ! ! A8 A(3,4,23) 105.3959 calculate D2E/DX2 analytically ! ! A9 A(3,5,7) 106.8355 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 106.8398 calculate D2E/DX2 analytically ! ! A11 A(5,7,6) 106.4567 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 108.1707 calculate D2E/DX2 analytically ! ! A13 A(5,7,9) 108.6588 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 108.173 calculate D2E/DX2 analytically ! ! A15 A(6,7,9) 108.5873 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 116.3633 calculate D2E/DX2 analytically ! ! A17 A(11,10,13) 118.3718 calculate D2E/DX2 analytically ! ! A18 A(11,10,14) 121.5639 calculate D2E/DX2 analytically ! ! A19 A(13,10,14) 118.9762 calculate D2E/DX2 analytically ! ! A20 A(10,11,15) 120.6682 calculate D2E/DX2 analytically ! ! A21 A(10,11,21) 121.1086 calculate D2E/DX2 analytically ! ! A22 A(15,11,21) 115.2436 calculate D2E/DX2 analytically ! ! A23 A(13,12,16) 120.7549 calculate D2E/DX2 analytically ! ! A24 A(13,12,18) 121.3077 calculate D2E/DX2 analytically ! ! A25 A(16,12,18) 115.2606 calculate D2E/DX2 analytically ! ! A26 A(10,13,12) 118.4539 calculate D2E/DX2 analytically ! ! A27 A(10,13,17) 118.9295 calculate D2E/DX2 analytically ! ! A28 A(12,13,17) 121.5581 calculate D2E/DX2 analytically ! ! A29 A(12,18,19) 107.2868 calculate D2E/DX2 analytically ! ! A30 A(12,18,20) 111.1748 calculate D2E/DX2 analytically ! ! A31 A(12,18,21) 113.2673 calculate D2E/DX2 analytically ! ! A32 A(19,18,20) 105.233 calculate D2E/DX2 analytically ! ! A33 A(19,18,21) 109.1459 calculate D2E/DX2 analytically ! ! A34 A(20,18,21) 110.3513 calculate D2E/DX2 analytically ! ! A35 A(2,20,18) 97.4303 calculate D2E/DX2 analytically ! ! A36 A(11,21,18) 113.2517 calculate D2E/DX2 analytically ! ! A37 A(11,21,22) 107.2457 calculate D2E/DX2 analytically ! ! A38 A(11,21,23) 111.2123 calculate D2E/DX2 analytically ! ! A39 A(18,21,22) 109.1472 calculate D2E/DX2 analytically ! ! A40 A(18,21,23) 110.3536 calculate D2E/DX2 analytically ! ! A41 A(22,21,23) 105.2491 calculate D2E/DX2 analytically ! ! A42 A(4,23,21) 97.3116 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,20) -62.2856 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) 143.0657 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,4) -1.3821 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,5) -154.6449 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 153.6494 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.3866 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.6889 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) 3.6761 calculate D2E/DX2 analytically ! ! D9 D(1,2,20,18) -30.548 calculate D2E/DX2 analytically ! ! D10 D(1,3,4,23) 63.9905 calculate D2E/DX2 analytically ! ! D11 D(5,3,4,23) -143.1509 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -4.2884 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,7) -163.9015 calculate D2E/DX2 analytically ! ! D14 D(3,4,23,21) 29.7543 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,6) 6.3819 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,8) 122.4367 calculate D2E/DX2 analytically ! ! D17 D(3,5,7,9) -110.3972 calculate D2E/DX2 analytically ! ! D18 D(1,6,7,5) -6.1576 calculate D2E/DX2 analytically ! ! D19 D(1,6,7,8) -122.2109 calculate D2E/DX2 analytically ! ! D20 D(1,6,7,9) 110.6691 calculate D2E/DX2 analytically ! ! D21 D(13,10,11,15) -168.6524 calculate D2E/DX2 analytically ! ! D22 D(13,10,11,21) 31.8037 calculate D2E/DX2 analytically ! ! D23 D(14,10,11,15) -0.7048 calculate D2E/DX2 analytically ! ! D24 D(14,10,11,21) -160.2487 calculate D2E/DX2 analytically ! ! D25 D(11,10,13,12) -0.2565 calculate D2E/DX2 analytically ! ! D26 D(11,10,13,17) 168.1676 calculate D2E/DX2 analytically ! ! D27 D(14,10,13,12) -168.5223 calculate D2E/DX2 analytically ! ! D28 D(14,10,13,17) -0.0981 calculate D2E/DX2 analytically ! ! D29 D(10,11,21,18) -30.4477 calculate D2E/DX2 analytically ! ! D30 D(10,11,21,22) 90.0283 calculate D2E/DX2 analytically ! ! D31 D(10,11,21,23) -155.396 calculate D2E/DX2 analytically ! ! D32 D(15,11,21,18) 168.9635 calculate D2E/DX2 analytically ! ! D33 D(15,11,21,22) -70.5605 calculate D2E/DX2 analytically ! ! D34 D(15,11,21,23) 44.0153 calculate D2E/DX2 analytically ! ! D35 D(16,12,13,10) 168.2388 calculate D2E/DX2 analytically ! ! D36 D(16,12,13,17) 0.1331 calculate D2E/DX2 analytically ! ! D37 D(18,12,13,10) -31.1807 calculate D2E/DX2 analytically ! ! D38 D(18,12,13,17) 160.7136 calculate D2E/DX2 analytically ! ! D39 D(13,12,18,19) -90.9458 calculate D2E/DX2 analytically ! ! D40 D(13,12,18,20) 154.4937 calculate D2E/DX2 analytically ! ! D41 D(13,12,18,21) 29.5662 calculate D2E/DX2 analytically ! ! D42 D(16,12,18,19) 70.6371 calculate D2E/DX2 analytically ! ! D43 D(16,12,18,20) -43.9234 calculate D2E/DX2 analytically ! ! D44 D(16,12,18,21) -168.8509 calculate D2E/DX2 analytically ! ! D45 D(12,18,20,2) -31.9072 calculate D2E/DX2 analytically ! ! D46 D(19,18,20,2) -147.7409 calculate D2E/DX2 analytically ! ! D47 D(21,18,20,2) 94.6421 calculate D2E/DX2 analytically ! ! D48 D(12,18,21,11) 0.4795 calculate D2E/DX2 analytically ! ! D49 D(12,18,21,22) -118.9109 calculate D2E/DX2 analytically ! ! D50 D(12,18,21,23) 125.8901 calculate D2E/DX2 analytically ! ! D51 D(19,18,21,11) 119.9309 calculate D2E/DX2 analytically ! ! D52 D(19,18,21,22) 0.5405 calculate D2E/DX2 analytically ! ! D53 D(19,18,21,23) -114.6585 calculate D2E/DX2 analytically ! ! D54 D(20,18,21,11) -124.8915 calculate D2E/DX2 analytically ! ! D55 D(20,18,21,22) 115.7182 calculate D2E/DX2 analytically ! ! D56 D(20,18,21,23) 0.5192 calculate D2E/DX2 analytically ! ! D57 D(11,21,23,4) 31.4345 calculate D2E/DX2 analytically ! ! D58 D(18,21,23,4) -95.1242 calculate D2E/DX2 analytically ! ! D59 D(22,21,23,4) 147.2472 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 0.089304 -1.328999 -4.783068 2 1 0 -0.660496 -2.072083 -4.962962 3 6 0 0.097863 0.048122 -4.776153 4 1 0 -0.642913 0.798404 -4.967709 5 8 0 1.401176 0.516644 -5.051497 6 8 0 1.386073 -1.813078 -5.053905 7 6 0 2.260167 -0.653357 -5.135950 8 1 0 2.739576 -0.655327 -6.122822 9 1 0 2.931836 -0.659325 -4.267720 10 6 0 0.954365 0.059275 -2.213060 11 6 0 -0.139375 0.719382 -2.703342 12 6 0 -0.168863 -2.013910 -2.687858 13 6 0 0.939181 -1.372428 -2.207918 14 1 0 1.888700 0.576283 -2.014575 15 1 0 -0.101127 1.791506 -2.897098 16 1 0 -0.152314 -3.086427 -2.880171 17 1 0 1.863302 -1.907038 -2.007119 18 6 0 -1.542606 -1.402916 -2.566023 19 1 0 -1.980021 -1.761533 -1.608664 20 1 0 -2.219484 -1.781316 -3.354541 21 6 0 -1.525852 0.138822 -2.568197 22 1 0 -1.946285 0.509483 -1.607841 23 1 0 -2.201406 0.529700 -3.351571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070857 0.000000 3 C 1.377166 2.259486 0.000000 4 H 2.257450 2.870544 1.071618 0.000000 5 O 2.280233 3.310564 1.412073 2.065117 0.000000 6 O 1.410424 2.064897 2.280504 3.308180 2.329773 7 C 2.300797 3.251612 2.301540 3.250199 1.453927 8 H 3.045114 3.861731 3.047459 3.858608 2.076673 9 H 2.965474 3.922256 2.964859 3.923492 2.083298 10 C 3.046404 3.835678 2.702437 3.268899 2.909562 11 C 2.928041 3.629012 2.191671 2.321024 2.815712 12 C 2.219382 2.328344 2.946879 3.651240 3.802041 13 C 2.712116 3.261710 3.053131 3.851231 3.444993 14 H 3.812149 4.712243 3.333522 3.896075 3.076383 15 H 3.651123 4.416787 2.570960 2.359495 2.919524 16 H 2.601528 2.371743 3.671885 4.437388 4.484430 17 H 3.344711 3.890219 3.821908 4.729231 3.918678 18 C 2.753885 2.640306 3.111483 3.379845 4.304433 19 H 3.813926 3.617859 4.198267 4.429934 5.336261 20 H 2.752414 2.258763 3.276877 3.426783 4.611882 21 C 3.109483 3.372216 2.742217 2.640509 3.857074 22 H 4.195916 4.424316 3.798632 3.615379 4.802532 23 H 3.278918 3.426406 2.747361 2.261195 3.983531 6 7 8 9 10 6 O 0.000000 7 C 1.454553 0.000000 8 H 2.077244 1.097157 0.000000 9 H 2.082934 1.097724 1.865043 0.000000 10 C 3.429647 3.279672 4.357049 2.940817 0.000000 11 C 3.776969 3.682363 4.676648 3.712203 1.368351 12 C 2.838369 3.707351 4.701462 3.734327 2.405238 13 C 2.914366 3.291723 4.368310 2.953299 1.431793 14 H 3.898616 3.375350 4.372477 2.773360 1.086129 15 H 4.456075 4.070077 4.945896 4.133284 2.140699 16 H 2.951808 4.102247 4.978761 4.162703 3.400768 17 H 3.085366 3.393936 4.390177 2.794436 2.175998 18 C 3.864576 4.650532 5.616653 4.844515 2.915039 19 H 4.816942 5.625744 6.623890 5.693135 3.505889 20 H 3.986087 4.951059 5.789949 5.350594 3.842404 21 C 4.297438 4.642720 5.608914 4.836983 2.506776 22 H 5.326750 5.611951 6.610533 5.677776 2.997123 23 H 4.610484 4.948664 5.787697 5.348204 3.387683 11 12 13 14 15 11 C 0.000000 12 C 2.733495 0.000000 13 C 2.405077 1.367335 0.000000 14 H 2.146617 3.375793 2.176337 0.000000 15 H 1.090162 3.811766 3.401130 2.492995 0.000000 16 H 3.809937 1.089748 2.140346 4.281407 4.878231 17 H 3.375430 2.145815 1.086337 2.483462 4.281387 18 C 2.547953 1.508419 2.507675 3.999398 3.520200 19 H 3.277383 2.123357 3.005370 4.538409 4.220710 20 H 3.317288 2.168781 3.385129 4.922495 4.178725 21 C 1.509183 2.547547 2.913771 3.486694 2.206668 22 H 2.123465 3.270043 3.496798 3.857072 2.590440 23 H 2.169828 3.322905 3.845688 4.303336 2.491962 16 17 18 19 20 16 H 0.000000 17 H 2.493168 0.000000 18 C 2.205859 3.488083 0.000000 19 H 2.590867 3.866661 1.111969 0.000000 20 H 2.490289 4.301220 1.105943 1.762333 0.000000 21 C 3.519399 3.998339 1.541831 2.176769 2.187782 22 H 4.215178 4.529012 2.176773 2.271267 2.893675 23 H 4.182987 4.926165 2.187718 2.887298 2.311088 21 22 23 21 C 0.000000 22 H 1.111952 0.000000 23 H 1.105819 1.762411 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 -0.636595 0.679005 -0.980624 2 1 0 -0.237148 1.418725 -1.643943 3 6 0 -0.638156 -0.698047 -0.962954 4 1 0 -0.253847 -1.451678 -1.620763 5 8 0 -1.750393 -1.162611 -0.227386 6 8 0 -1.740707 1.167020 -0.251192 7 6 0 -2.413956 0.010292 0.318404 8 1 0 -3.452819 0.010887 -0.034466 9 1 0 -2.268705 0.021522 1.406417 10 6 0 0.582468 -0.697839 1.448113 11 6 0 1.002508 -1.363558 0.328842 12 6 0 1.035166 1.369641 0.305414 13 6 0 0.597280 0.733807 1.433941 14 1 0 0.066585 -1.210743 2.254631 15 1 0 0.837467 -2.436146 0.225062 16 1 0 0.887125 2.441593 0.176747 17 1 0 0.090576 1.272479 2.229688 18 6 0 2.087387 0.753951 -0.582891 19 1 0 3.075859 1.114000 -0.222666 20 1 0 2.002615 1.127318 -1.620446 21 6 0 2.073546 -0.787714 -0.564978 22 1 0 3.051966 -1.156861 -0.187009 23 1 0 1.991243 -1.183593 -1.594220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9501975 1.0784015 0.9891120 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9890853819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.893760332553E-02 A.U. after 2 cycles NFock= 1 Conv=0.25D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.43D-01 Max=3.97D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.07D-02 Max=2.75D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.66D-03 Max=5.66D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.28D-04 Max=7.89D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.79D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.32D-05 Max=4.07D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.82D-06 Max=1.01D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 70 RMS=1.65D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=3.23D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=6.56D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.27D-08 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.54D-09 Max=9.87D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 77.81 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16774 -1.08723 -1.05806 -0.96550 -0.95412 Alpha occ. eigenvalues -- -0.94929 -0.87058 -0.80294 -0.79129 -0.76383 Alpha occ. eigenvalues -- -0.65929 -0.63366 -0.62294 -0.60026 -0.58292 Alpha occ. eigenvalues -- -0.56836 -0.55538 -0.53067 -0.50657 -0.49865 Alpha occ. eigenvalues -- -0.49234 -0.48468 -0.46352 -0.46259 -0.44435 Alpha occ. eigenvalues -- -0.43084 -0.42320 -0.39029 -0.31199 -0.30045 Alpha virt. eigenvalues -- 0.01766 0.02482 0.06099 0.08296 0.08706 Alpha virt. eigenvalues -- 0.11196 0.14362 0.14854 0.16305 0.17170 Alpha virt. eigenvalues -- 0.17242 0.18306 0.18436 0.18886 0.19169 Alpha virt. eigenvalues -- 0.20466 0.20843 0.20907 0.21239 0.21752 Alpha virt. eigenvalues -- 0.22046 0.22663 0.23054 0.23502 0.24082 Alpha virt. eigenvalues -- 0.24170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.003032 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.818578 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.001892 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.818935 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.422227 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.420046 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.787340 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872688 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873649 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.173600 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.102750 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.107673 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.168873 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856630 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866722 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866652 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856938 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.261951 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857396 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871002 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.263229 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857252 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870946 Mulliken charges: 1 1 C -0.003032 2 H 0.181422 3 C -0.001892 4 H 0.181065 5 O -0.422227 6 O -0.420046 7 C 0.212660 8 H 0.127312 9 H 0.126351 10 C -0.173600 11 C -0.102750 12 C -0.107673 13 C -0.168873 14 H 0.143370 15 H 0.133278 16 H 0.133348 17 H 0.143062 18 C -0.261951 19 H 0.142604 20 H 0.128998 21 C -0.263229 22 H 0.142748 23 H 0.129054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178390 3 C 0.179173 5 O -0.422227 6 O -0.420046 7 C 0.466324 10 C -0.030230 11 C 0.030528 12 C 0.025675 13 C -0.025811 18 C 0.009651 21 C 0.008573 APT charges: 1 1 C 0.121510 2 H 0.182852 3 C 0.114037 4 H 0.184988 5 O -0.573711 6 O -0.577223 7 C 0.376929 8 H 0.100422 9 H 0.066276 10 C -0.235495 11 C -0.041677 12 C -0.049510 13 C -0.223729 14 H 0.156654 15 H 0.137161 16 H 0.135861 17 H 0.155576 18 C -0.276576 19 H 0.138255 20 H 0.123286 21 C -0.277159 22 H 0.138020 23 H 0.123226 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.304362 3 C 0.299026 5 O -0.573711 6 O -0.577223 7 C 0.543627 10 C -0.078841 11 C 0.095484 12 C 0.086352 13 C -0.068153 18 C -0.015035 21 C -0.015913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1312 Y= -0.0131 Z= -0.8270 Tot= 1.4013 N-N= 3.819890853819D+02 E-N=-6.877114048132D+02 KE=-3.753758230273D+01 Exact polarizability: 72.690 0.079 86.581 -5.377 -0.273 74.151 Approx polarizability: 49.391 0.077 81.765 -8.183 -0.355 64.636 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 --- -528.9508 -59.9725 -50.0915 -23.2839 -0.0150 0.0116 Low frequencies --- 0.0379 55.7739 149.8294 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.6309812 5.8222256 10.8939088 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 -- -528.9501 52.3384 149.5589 Red. masses -- 7.0869 3.7448 3.2205 Frc consts -- 1.1683 0.0060 0.0424 IR Inten -- 1.0583 0.0164 2.1341 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.08 0.24 0.05 -0.11 -0.07 0.00 0.00 -0.11 2 1 -0.17 -0.09 -0.23 0.11 -0.21 -0.15 -0.04 0.00 -0.13 3 6 0.26 -0.08 0.25 -0.05 -0.11 0.07 0.00 0.00 -0.11 4 1 -0.18 0.10 -0.24 -0.11 -0.21 0.15 -0.03 0.00 -0.12 5 8 0.02 0.01 -0.01 -0.05 0.05 0.16 0.07 0.00 0.00 6 8 0.02 -0.01 -0.01 0.05 0.05 -0.16 0.07 0.00 0.01 7 6 0.03 0.00 -0.01 0.00 0.16 0.00 0.24 0.00 0.21 8 1 0.03 0.00 -0.02 0.00 0.16 0.00 0.14 0.01 0.52 9 1 0.01 0.00 -0.01 0.01 0.30 0.00 0.56 0.00 0.17 10 6 -0.01 0.07 0.03 0.07 -0.11 -0.02 -0.14 0.00 -0.05 11 6 -0.27 0.10 -0.23 0.11 -0.03 -0.05 -0.06 -0.01 -0.02 12 6 -0.27 -0.10 -0.22 -0.11 -0.03 0.05 -0.07 0.00 -0.02 13 6 -0.02 -0.07 0.03 -0.07 -0.10 0.02 -0.14 0.00 -0.05 14 1 0.18 -0.04 0.08 0.14 -0.18 -0.03 -0.19 0.00 -0.09 15 1 -0.17 0.06 -0.10 0.22 -0.05 -0.07 -0.06 0.00 -0.03 16 1 -0.18 -0.07 -0.10 -0.22 -0.04 0.07 -0.07 0.00 -0.04 17 1 0.18 0.04 0.08 -0.14 -0.18 0.03 -0.20 0.00 -0.09 18 6 -0.01 0.00 -0.01 -0.01 0.09 0.09 -0.02 0.00 0.04 19 1 -0.08 0.02 0.13 -0.05 0.06 0.25 -0.04 0.01 0.10 20 1 0.13 0.00 -0.02 0.11 0.21 0.13 0.04 -0.01 0.04 21 6 -0.01 0.00 -0.01 0.01 0.09 -0.09 -0.01 0.00 0.05 22 1 -0.09 -0.02 0.14 0.06 0.05 -0.25 -0.03 0.01 0.12 23 1 0.13 0.00 -0.02 -0.10 0.21 -0.13 0.07 -0.01 0.05 4 5 6 A A A Frequencies -- 150.3800 200.2134 202.4263 Red. masses -- 2.6401 3.5101 4.1467 Frc consts -- 0.0352 0.0829 0.1001 IR Inten -- 0.0031 4.7623 0.1732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 -0.04 0.02 0.02 0.07 -0.14 0.01 2 1 -0.08 0.09 -0.04 -0.09 0.02 0.00 0.10 -0.19 -0.03 3 6 0.02 0.08 0.01 -0.03 0.02 0.02 -0.08 -0.14 -0.01 4 1 0.09 0.09 0.04 -0.06 0.02 0.00 -0.11 -0.19 0.03 5 8 0.07 0.06 0.05 0.08 0.00 0.18 -0.20 -0.01 -0.11 6 8 -0.07 0.06 -0.05 0.04 0.01 0.16 0.23 -0.01 0.16 7 6 -0.01 0.05 -0.01 -0.11 0.00 -0.06 -0.01 0.05 -0.02 8 1 0.00 -0.03 -0.01 0.00 -0.03 -0.38 0.00 0.28 -0.07 9 1 -0.01 0.09 -0.01 -0.46 0.00 -0.01 -0.08 -0.09 -0.01 10 6 0.01 -0.09 0.00 -0.12 0.00 -0.14 -0.03 0.01 -0.03 11 6 0.08 -0.07 0.02 0.04 -0.01 -0.07 0.02 0.03 -0.02 12 6 -0.08 -0.07 -0.02 0.02 -0.01 -0.09 -0.02 0.03 0.01 13 6 0.00 -0.09 0.01 -0.13 0.00 -0.15 0.00 0.01 0.00 14 1 -0.03 -0.10 -0.03 -0.24 0.00 -0.21 -0.08 0.00 -0.06 15 1 0.09 -0.06 -0.03 0.07 -0.02 -0.08 0.06 0.03 -0.05 16 1 -0.09 -0.06 0.03 0.05 0.00 -0.11 -0.05 0.03 0.04 17 1 0.04 -0.10 0.04 -0.27 0.00 -0.24 0.03 0.00 0.02 18 6 -0.13 -0.02 -0.12 0.13 -0.01 0.05 -0.08 0.08 -0.09 19 1 -0.13 0.20 -0.36 0.08 -0.02 0.18 -0.06 0.24 -0.31 20 1 -0.38 -0.19 -0.16 0.26 0.00 0.04 -0.30 -0.05 -0.12 21 6 0.13 -0.02 0.11 0.11 -0.01 0.03 0.09 0.08 0.09 22 1 0.13 0.20 0.34 0.08 -0.03 0.10 0.07 0.24 0.32 23 1 0.37 -0.19 0.16 0.19 0.01 0.01 0.32 -0.05 0.13 7 8 9 A A A Frequencies -- 215.4488 233.5041 348.6835 Red. masses -- 3.6247 4.0799 2.8722 Frc consts -- 0.0991 0.1311 0.2057 IR Inten -- 0.0546 13.0126 4.2574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.05 0.05 0.00 -0.09 0.11 0.01 0.14 2 1 0.10 -0.05 0.05 0.02 0.01 -0.09 0.13 0.00 0.15 3 6 0.02 -0.06 0.05 0.05 0.01 -0.09 0.11 0.00 0.14 4 1 -0.11 -0.05 -0.05 0.03 0.00 -0.10 0.13 0.00 0.15 5 8 0.04 -0.04 0.14 0.21 -0.01 0.11 -0.02 0.01 -0.04 6 8 -0.04 -0.04 -0.12 0.19 0.01 0.09 -0.02 -0.01 -0.04 7 6 0.00 -0.01 0.00 0.03 0.00 -0.13 0.02 0.00 0.02 8 1 0.00 -0.07 -0.01 0.14 -0.02 -0.46 0.00 0.00 0.09 9 1 -0.01 0.12 0.00 -0.32 0.00 -0.09 0.10 0.00 0.01 10 6 -0.12 -0.01 -0.09 -0.03 0.00 0.07 -0.15 0.00 -0.05 11 6 -0.18 0.06 -0.16 -0.07 -0.01 0.06 0.10 -0.02 0.06 12 6 0.19 0.07 0.16 -0.06 0.01 0.07 0.10 0.02 0.06 13 6 0.10 -0.01 0.07 -0.03 0.01 0.07 -0.15 0.00 -0.05 14 1 -0.24 -0.02 -0.18 0.01 0.01 0.10 -0.27 -0.01 -0.13 15 1 -0.23 0.08 -0.25 -0.07 -0.01 0.09 0.27 -0.06 0.17 16 1 0.26 0.08 0.25 -0.06 0.02 0.09 0.28 0.06 0.17 17 1 0.20 -0.03 0.15 0.02 0.00 0.10 -0.28 0.01 -0.14 18 6 0.01 0.05 -0.03 -0.18 0.00 -0.07 -0.04 0.00 -0.09 19 1 0.09 0.07 -0.28 -0.13 -0.02 -0.20 0.04 0.01 -0.31 20 1 -0.23 0.01 -0.03 -0.31 0.01 -0.05 -0.25 -0.01 -0.09 21 6 0.01 0.05 0.04 -0.19 0.00 -0.08 -0.04 0.00 -0.09 22 1 -0.08 0.08 0.30 -0.14 -0.01 -0.23 0.04 -0.02 -0.31 23 1 0.25 0.00 0.04 -0.34 0.01 -0.07 -0.25 0.01 -0.09 10 11 12 A A A Frequencies -- 459.5226 522.1892 535.9182 Red. masses -- 2.1326 5.6983 5.3449 Frc consts -- 0.2653 0.9155 0.9045 IR Inten -- 0.1750 0.2832 2.4710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.09 -0.01 -0.11 0.26 -0.01 0.31 2 1 0.03 0.02 0.04 -0.07 -0.02 -0.09 0.32 0.05 0.37 3 6 0.03 0.00 0.03 0.09 -0.01 0.10 -0.25 -0.01 -0.30 4 1 -0.03 0.02 -0.04 0.06 -0.02 0.09 -0.30 0.04 -0.35 5 8 -0.01 0.01 -0.01 -0.03 0.01 -0.03 0.04 -0.04 0.09 6 8 0.01 0.01 0.01 0.02 0.01 0.03 -0.04 -0.04 -0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.16 -0.04 0.10 0.12 0.17 -0.16 0.09 0.07 -0.04 11 6 -0.09 0.02 -0.04 0.07 0.06 -0.15 0.02 0.02 -0.03 12 6 0.09 0.02 0.05 -0.06 0.06 0.15 -0.03 0.04 0.03 13 6 -0.16 -0.03 -0.09 -0.12 0.17 0.16 -0.08 0.08 0.02 14 1 0.53 -0.08 0.29 0.15 0.02 -0.21 0.18 0.03 0.00 15 1 -0.11 0.02 -0.05 -0.05 0.05 0.05 -0.13 0.05 -0.04 16 1 0.11 0.02 0.06 0.07 0.05 -0.04 0.11 0.06 0.02 17 1 -0.52 -0.08 -0.29 -0.15 0.03 0.22 -0.17 0.02 0.00 18 6 0.03 0.01 -0.02 -0.16 -0.21 0.13 -0.05 -0.06 0.02 19 1 0.09 0.00 -0.20 -0.16 -0.17 0.08 -0.04 -0.03 -0.05 20 1 -0.13 -0.03 -0.03 -0.29 -0.17 0.15 -0.12 -0.09 0.01 21 6 -0.03 0.01 0.02 0.16 -0.22 -0.13 0.04 -0.06 -0.01 22 1 -0.09 0.01 0.20 0.16 -0.18 -0.09 0.03 -0.02 0.07 23 1 0.13 -0.03 0.03 0.28 -0.18 -0.15 0.13 -0.09 0.00 13 14 15 A A A Frequencies -- 562.4651 693.8215 764.2511 Red. masses -- 5.8030 6.6904 1.1629 Frc consts -- 1.0817 1.8976 0.4002 IR Inten -- 5.4638 0.7691 83.3687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.06 0.15 -0.03 -0.13 -0.01 0.00 -0.01 2 1 -0.09 0.01 -0.08 -0.15 0.34 0.11 0.04 0.02 0.05 3 6 -0.06 -0.01 -0.08 0.15 0.02 -0.13 -0.01 0.00 -0.01 4 1 -0.11 -0.01 -0.10 -0.16 -0.33 0.11 0.04 -0.02 0.05 5 8 0.00 0.00 0.01 0.00 0.36 0.00 0.00 -0.01 0.00 6 8 -0.01 0.00 0.01 0.00 -0.36 0.01 0.00 0.01 0.00 7 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.23 0.00 0.15 0.01 0.00 -0.01 9 1 -0.02 0.00 0.01 -0.40 0.01 0.20 0.00 0.00 0.00 10 6 -0.10 0.03 0.19 0.00 0.00 0.00 -0.04 0.00 0.00 11 6 0.04 0.35 0.01 0.00 -0.01 0.00 0.01 0.02 0.01 12 6 0.03 -0.35 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 13 6 -0.11 -0.02 0.19 0.00 0.00 0.00 -0.04 0.00 0.00 14 1 -0.12 -0.18 0.03 0.03 0.00 0.02 0.24 -0.06 0.14 15 1 0.01 0.34 -0.05 0.04 -0.02 0.05 0.27 -0.04 0.18 16 1 0.01 -0.34 -0.04 0.05 0.02 0.05 0.29 0.05 0.19 17 1 -0.14 0.19 0.02 0.03 0.00 0.02 0.25 0.05 0.14 18 6 0.15 -0.04 -0.12 -0.01 0.00 0.00 -0.04 -0.01 -0.06 19 1 0.12 0.12 -0.24 0.00 -0.01 0.00 -0.07 -0.21 0.31 20 1 -0.07 0.04 -0.08 0.01 0.00 0.00 0.32 0.21 0.01 21 6 0.15 0.03 -0.12 -0.01 0.00 0.00 -0.03 0.01 -0.06 22 1 0.12 -0.12 -0.22 0.00 0.01 0.00 -0.06 0.21 0.30 23 1 -0.06 -0.05 -0.08 0.00 0.00 0.00 0.31 -0.21 0.02 16 17 18 A A A Frequencies -- 785.4018 795.1025 820.3827 Red. masses -- 5.9286 1.1765 2.2997 Frc consts -- 2.1547 0.4382 0.9119 IR Inten -- 2.2906 5.0185 6.9144 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.26 -0.16 0.01 -0.01 0.02 -0.07 -0.06 0.02 2 1 0.17 0.27 -0.14 0.17 0.04 0.17 0.18 0.04 0.29 3 6 -0.14 0.26 0.16 0.01 0.02 0.02 0.07 -0.06 -0.02 4 1 -0.17 0.27 0.14 0.17 -0.04 0.17 -0.14 0.03 -0.25 5 8 -0.17 -0.15 0.10 0.01 0.00 0.00 0.01 0.02 -0.01 6 8 0.17 -0.15 -0.10 0.01 -0.01 0.00 -0.01 0.02 0.01 7 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.04 0.00 8 1 0.00 0.16 0.00 0.00 0.00 0.01 0.00 0.01 0.00 9 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 6 0.01 -0.04 0.05 0.04 -0.01 0.02 -0.01 -0.07 0.13 11 6 0.03 0.05 0.02 0.01 0.01 0.01 0.03 0.12 0.02 12 6 -0.03 0.05 -0.02 0.01 -0.02 0.01 -0.03 0.12 -0.03 13 6 0.00 -0.04 -0.05 0.04 0.01 0.03 0.01 -0.07 -0.12 14 1 -0.09 -0.03 -0.01 -0.38 0.04 -0.21 -0.23 -0.04 -0.01 15 1 -0.26 0.12 -0.23 -0.27 0.07 -0.16 -0.32 0.20 -0.27 16 1 0.25 0.12 0.21 -0.30 -0.08 -0.17 0.29 0.19 0.25 17 1 0.08 -0.04 0.01 -0.39 -0.04 -0.20 0.17 -0.05 -0.02 18 6 -0.05 -0.02 0.00 -0.04 0.01 -0.05 -0.09 -0.04 0.01 19 1 -0.08 -0.02 0.10 -0.04 -0.17 0.18 -0.15 -0.05 0.24 20 1 0.06 -0.04 -0.01 0.19 0.17 0.01 0.11 -0.05 -0.01 21 6 0.05 -0.02 0.00 -0.04 -0.01 -0.05 0.09 -0.04 -0.01 22 1 0.08 -0.03 -0.11 -0.05 0.18 0.19 0.15 -0.07 -0.23 23 1 -0.07 -0.03 0.01 0.19 -0.17 0.01 -0.12 -0.05 0.00 19 20 21 A A A Frequencies -- 862.9437 878.6167 918.2377 Red. masses -- 1.2385 1.1003 1.7835 Frc consts -- 0.5434 0.5004 0.8860 IR Inten -- 17.4087 31.8971 2.4638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.03 0.00 -0.02 0.00 0.01 0.02 0.01 2 1 0.46 0.23 0.55 0.32 0.12 0.35 0.05 0.01 0.02 3 6 0.06 0.00 0.03 -0.02 0.02 0.00 -0.01 0.01 -0.01 4 1 -0.34 0.18 -0.41 0.43 -0.18 0.50 -0.08 0.02 -0.06 5 8 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 6 8 0.03 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 7 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.06 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.02 -0.03 -0.04 -0.02 -0.02 -0.12 -0.05 0.04 11 6 0.01 -0.05 0.00 -0.03 0.02 -0.02 -0.01 0.10 -0.01 12 6 -0.01 -0.05 -0.01 -0.02 -0.01 -0.01 0.02 0.10 0.01 13 6 -0.02 0.03 0.02 -0.03 0.01 -0.03 0.11 -0.05 -0.04 14 1 0.03 0.03 0.00 0.26 -0.05 0.14 0.21 -0.08 0.20 15 1 0.12 -0.07 0.09 -0.15 0.05 -0.13 0.49 -0.02 0.27 16 1 -0.15 -0.08 -0.11 -0.13 -0.03 -0.11 -0.50 -0.02 -0.28 17 1 0.05 0.05 0.05 0.25 0.03 0.13 -0.19 -0.08 -0.19 18 6 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.04 0.07 19 1 0.00 0.06 -0.03 -0.01 0.09 -0.05 0.04 -0.08 -0.08 20 1 0.01 -0.01 -0.02 -0.05 -0.08 -0.02 -0.18 -0.07 0.06 21 6 -0.01 0.01 0.02 0.01 0.00 0.00 0.02 -0.04 -0.07 22 1 0.00 0.02 0.00 -0.02 -0.11 -0.04 -0.04 -0.06 0.09 23 1 -0.03 0.02 0.01 -0.03 0.08 -0.03 0.18 -0.09 -0.05 22 23 24 A A A Frequencies -- 948.6944 957.6076 972.7083 Red. masses -- 1.4674 1.5086 2.0796 Frc consts -- 0.7781 0.8151 1.1593 IR Inten -- 1.8245 0.4219 55.4577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.04 -0.01 -0.02 2 1 0.11 0.14 0.20 -0.02 0.02 0.02 0.40 -0.32 -0.14 3 6 -0.01 0.00 -0.02 0.01 -0.01 0.00 -0.04 -0.01 0.02 4 1 0.11 -0.15 0.22 0.02 0.03 -0.03 -0.41 -0.31 0.14 5 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.13 -0.01 6 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.13 0.00 7 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 -0.22 0.00 8 1 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 -0.58 0.01 9 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.03 0.00 10 6 0.06 0.01 0.00 -0.11 0.02 -0.06 0.00 0.00 -0.01 11 6 -0.04 0.06 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 12 6 -0.04 -0.06 -0.05 0.00 -0.03 -0.01 0.00 0.00 0.00 13 6 0.08 -0.01 0.00 0.11 0.02 0.06 0.00 0.00 0.01 14 1 -0.24 0.01 -0.19 0.51 -0.01 0.30 0.03 -0.01 0.01 15 1 0.45 -0.05 0.22 -0.20 0.02 -0.14 -0.03 0.01 -0.03 16 1 0.43 0.05 0.21 0.16 0.01 0.13 0.02 0.01 0.03 17 1 -0.29 -0.02 -0.22 -0.50 0.00 -0.29 -0.03 -0.01 0.00 18 6 -0.04 -0.06 0.05 -0.06 0.01 -0.04 -0.01 0.00 -0.02 19 1 -0.08 0.08 0.03 -0.13 0.04 0.19 -0.02 0.01 0.03 20 1 -0.06 -0.17 0.00 0.16 0.05 -0.03 0.05 -0.01 -0.02 21 6 -0.04 0.06 0.05 0.06 0.01 0.04 0.01 0.00 0.02 22 1 -0.08 -0.08 0.03 0.14 0.03 -0.20 0.02 0.01 -0.03 23 1 -0.05 0.16 -0.01 -0.16 0.05 0.03 -0.05 -0.01 0.02 25 26 27 A A A Frequencies -- 991.6803 995.1467 1010.7474 Red. masses -- 1.4823 2.5248 1.7279 Frc consts -- 0.8589 1.4732 1.0401 IR Inten -- 1.2622 4.4767 1.0812 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.01 -0.03 0.02 0.01 0.00 2 1 -0.02 0.04 0.02 0.06 0.12 0.13 -0.03 0.01 -0.03 3 6 0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 0.01 0.00 4 1 -0.02 -0.04 0.02 0.07 -0.12 0.14 0.03 -0.02 0.04 5 8 0.03 0.00 0.04 -0.02 -0.01 0.01 0.01 -0.01 0.00 6 8 0.03 0.00 0.04 -0.02 0.01 0.01 -0.01 -0.01 0.00 7 6 -0.12 0.00 -0.14 0.02 0.00 0.00 0.00 0.02 0.00 8 1 -0.32 0.00 0.63 0.03 0.00 -0.04 0.00 0.06 0.00 9 1 0.65 0.00 -0.18 -0.04 0.00 0.01 0.00 -0.05 0.00 10 6 0.00 0.00 0.00 0.01 0.02 0.05 0.05 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.11 -0.07 0.02 -0.04 0.06 -0.06 12 6 0.00 0.00 0.00 -0.11 0.07 0.02 0.03 0.06 0.06 13 6 0.00 0.00 0.00 0.01 -0.02 0.04 -0.04 -0.01 0.03 14 1 0.00 0.00 0.00 -0.19 0.16 0.03 -0.01 -0.18 -0.16 15 1 0.00 0.00 0.02 -0.01 -0.13 0.47 0.33 -0.03 0.14 16 1 0.00 0.00 0.02 0.01 0.14 0.47 -0.32 -0.02 -0.10 17 1 0.00 0.00 0.00 -0.19 -0.14 0.02 -0.01 -0.18 0.16 18 6 0.00 0.01 0.00 0.12 0.16 -0.08 -0.02 -0.01 -0.14 19 1 0.00 0.01 0.00 0.04 0.26 -0.08 -0.07 -0.12 0.20 20 1 0.00 0.00 0.00 0.06 0.12 -0.06 0.42 -0.12 -0.18 21 6 0.00 -0.01 0.00 0.11 -0.16 -0.09 0.02 -0.02 0.14 22 1 0.00 -0.01 0.00 0.02 -0.25 -0.04 0.08 -0.14 -0.20 23 1 0.00 0.00 0.00 0.10 -0.12 -0.07 -0.42 -0.12 0.17 28 29 30 A A A Frequencies -- 1031.9915 1044.2721 1046.4396 Red. masses -- 1.1455 1.8125 2.3290 Frc consts -- 0.7188 1.1645 1.5026 IR Inten -- 7.3527 28.1876 17.5440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.03 0.01 -0.06 0.02 0.08 2 1 -0.15 0.08 0.03 -0.42 0.42 0.20 -0.15 -0.03 -0.07 3 6 0.03 0.00 -0.04 -0.01 -0.03 0.02 0.06 0.01 -0.08 4 1 0.16 0.08 -0.03 -0.44 -0.42 0.21 0.16 -0.05 0.09 5 8 -0.05 -0.02 0.00 -0.05 0.05 0.03 -0.05 0.03 0.06 6 8 0.05 -0.02 0.00 -0.05 -0.05 0.04 0.05 0.03 -0.06 7 6 0.00 0.01 0.00 0.18 0.00 -0.14 0.00 -0.10 0.00 8 1 0.00 -0.56 0.00 0.16 -0.02 -0.16 0.00 0.35 0.00 9 1 0.00 0.77 -0.01 0.14 0.01 -0.11 0.00 -0.19 0.00 10 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.05 11 6 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.12 -0.07 -0.02 12 6 0.01 0.00 0.00 0.02 0.00 0.01 0.11 -0.07 0.02 13 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.05 14 1 -0.01 0.01 0.00 0.03 0.00 0.02 -0.16 0.26 0.09 15 1 0.03 -0.01 0.03 -0.08 0.02 -0.06 0.12 -0.11 0.18 16 1 -0.03 -0.01 -0.03 -0.07 -0.02 -0.06 -0.13 -0.11 -0.18 17 1 0.01 0.01 0.00 0.03 0.01 0.01 0.17 0.25 -0.10 18 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.12 0.02 0.01 19 1 -0.02 0.00 0.03 0.03 -0.07 0.00 -0.19 0.10 0.24 20 1 0.02 0.02 0.00 -0.02 0.04 0.02 0.00 0.24 0.09 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.12 0.01 -0.01 22 1 0.02 0.00 -0.03 0.04 0.08 -0.01 0.19 0.09 -0.23 23 1 -0.02 0.02 0.00 -0.01 -0.03 0.02 0.01 0.25 -0.09 31 32 33 A A A Frequencies -- 1057.0375 1096.0223 1106.7567 Red. masses -- 3.3276 2.3948 2.3954 Frc consts -- 2.1906 1.6949 1.7288 IR Inten -- 0.2958 10.0283 15.7903 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 -0.13 -0.11 -0.02 0.08 0.10 0.01 -0.07 2 1 0.26 0.01 0.02 0.07 -0.28 -0.09 -0.16 0.25 0.04 3 6 -0.16 0.00 0.13 -0.11 0.02 0.08 0.10 -0.01 -0.07 4 1 -0.23 0.06 -0.05 0.09 0.28 -0.10 -0.17 -0.25 0.05 5 8 0.10 -0.04 -0.09 0.04 0.12 -0.02 -0.04 -0.09 0.02 6 8 -0.10 -0.04 0.09 0.04 -0.11 -0.02 -0.04 0.09 0.02 7 6 -0.01 0.16 0.00 0.08 0.00 -0.08 -0.05 0.00 0.05 8 1 -0.01 -0.45 0.01 0.07 0.01 -0.08 -0.05 0.00 0.06 9 1 0.00 0.05 0.00 0.15 0.00 -0.07 -0.13 0.00 0.05 10 6 0.02 0.00 0.05 -0.01 -0.08 0.06 -0.02 -0.09 0.09 11 6 -0.09 -0.05 -0.01 -0.03 -0.05 0.01 -0.02 -0.08 0.01 12 6 0.09 -0.05 0.01 -0.03 0.05 0.01 -0.02 0.09 0.01 13 6 -0.02 0.00 -0.05 -0.01 0.08 0.06 -0.02 0.09 0.08 14 1 -0.15 0.25 0.11 -0.08 -0.04 0.03 -0.08 -0.07 0.06 15 1 0.11 -0.08 0.12 0.20 -0.06 -0.22 0.19 -0.07 -0.40 16 1 -0.10 -0.08 -0.11 0.19 0.05 -0.22 0.19 0.06 -0.39 17 1 0.15 0.25 -0.11 -0.08 0.05 0.03 -0.08 0.07 0.06 18 6 -0.10 0.01 0.02 0.02 -0.03 -0.05 0.02 -0.06 -0.05 19 1 -0.16 0.12 0.17 -0.14 0.28 0.10 -0.05 0.10 0.01 20 1 -0.03 0.19 0.08 0.19 -0.26 -0.14 0.20 -0.25 -0.13 21 6 0.10 0.01 -0.02 0.03 0.03 -0.05 0.02 0.06 -0.05 22 1 0.16 0.10 -0.16 -0.14 -0.28 0.10 -0.06 -0.10 0.02 23 1 0.04 0.19 -0.09 0.19 0.25 -0.15 0.20 0.24 -0.13 34 35 36 A A A Frequencies -- 1139.0402 1143.5394 1166.8057 Red. masses -- 1.2545 1.1108 2.5683 Frc consts -- 0.9590 0.8559 2.0601 IR Inten -- 0.4009 1.8045 155.2997 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 0.07 2 1 -0.11 0.05 -0.02 -0.01 -0.01 -0.02 -0.45 0.37 0.22 3 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.07 4 1 -0.11 -0.04 -0.03 0.01 -0.01 0.02 -0.44 -0.35 0.23 5 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.14 -0.03 -0.10 6 8 0.00 0.02 0.00 0.00 0.00 0.00 0.14 0.03 -0.11 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.12 0.00 0.10 8 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.08 9 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.07 0.00 0.04 10 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.02 0.01 11 6 0.06 0.03 0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 12 6 0.06 -0.03 0.02 0.02 0.00 0.01 -0.01 0.01 -0.01 13 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.02 0.01 14 1 0.05 -0.05 -0.05 0.00 -0.01 0.00 0.01 -0.18 -0.08 15 1 -0.22 0.06 0.18 -0.04 -0.01 0.07 0.06 -0.02 -0.03 16 1 -0.22 -0.05 0.18 0.04 -0.01 -0.07 0.05 0.02 -0.03 17 1 0.05 0.04 -0.05 0.00 -0.01 0.00 0.02 0.18 -0.09 18 6 -0.04 0.03 -0.01 0.03 0.00 0.05 0.01 0.04 0.00 19 1 -0.23 0.36 0.21 -0.17 0.51 0.11 0.01 -0.01 0.03 20 1 0.17 -0.32 -0.14 0.09 -0.42 -0.11 -0.07 0.08 0.03 21 6 -0.04 -0.03 -0.01 -0.03 0.00 -0.05 0.01 -0.04 0.01 22 1 -0.24 -0.36 0.22 0.18 0.49 -0.11 0.01 0.01 0.03 23 1 0.18 0.31 -0.15 -0.10 -0.42 0.12 -0.07 -0.08 0.03 37 38 39 A A A Frequencies -- 1172.3617 1190.5597 1196.4622 Red. masses -- 1.2470 1.3350 1.0267 Frc consts -- 1.0098 1.1149 0.8659 IR Inten -- 12.5333 3.5802 0.2056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.06 0.06 0.04 0.00 0.00 0.00 2 1 -0.08 0.06 0.03 0.37 -0.40 -0.20 -0.01 -0.01 -0.02 3 6 -0.01 0.00 0.01 0.06 0.06 -0.04 0.00 0.00 0.00 4 1 -0.08 -0.06 0.03 -0.37 -0.39 0.21 0.01 -0.01 0.02 5 8 0.02 -0.01 -0.02 0.03 -0.05 -0.03 0.00 0.00 0.00 6 8 0.02 0.01 -0.02 -0.03 -0.05 0.03 0.00 0.00 0.00 7 6 -0.02 0.00 0.02 0.00 0.04 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.35 0.00 0.00 0.02 0.00 9 1 0.00 0.00 0.01 0.00 0.41 0.00 0.00 0.02 0.00 10 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.01 0.01 0.00 11 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.01 -0.01 -0.02 12 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.02 13 6 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 -0.09 0.62 0.28 0.00 0.01 0.01 -0.06 0.33 0.16 15 1 -0.01 0.03 -0.04 -0.01 0.00 0.02 0.31 -0.01 -0.48 16 1 -0.01 -0.03 -0.03 0.01 0.00 -0.02 -0.31 0.01 0.47 17 1 -0.10 -0.61 0.30 0.00 0.00 -0.01 0.06 0.32 -0.16 18 6 0.02 -0.07 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 19 1 -0.02 0.00 0.02 0.00 0.00 -0.01 0.03 -0.06 0.01 20 1 0.03 -0.05 -0.02 0.00 0.02 0.01 0.02 -0.16 -0.05 21 6 0.02 0.07 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 -0.02 0.00 0.02 0.00 0.00 0.01 -0.04 -0.08 0.00 23 1 0.04 0.05 -0.02 0.00 0.02 -0.01 -0.03 -0.18 0.06 40 41 42 A A A Frequencies -- 1207.5816 1267.5784 1277.8332 Red. masses -- 1.0760 1.1121 1.1847 Frc consts -- 0.9245 1.0528 1.1397 IR Inten -- 1.2194 16.2547 20.3101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 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 0.00 0.02 -0.01 0.00 3 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 0.01 0.01 0.00 0.02 0.01 0.00 5 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.08 9 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 10 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 11 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 12 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 13 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 14 1 -0.01 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.07 0.05 15 1 -0.15 -0.02 0.22 0.03 0.01 -0.05 0.08 0.01 -0.09 16 1 -0.17 0.02 0.24 -0.03 0.01 0.05 0.08 -0.01 -0.08 17 1 0.00 0.07 -0.03 0.00 0.01 0.00 -0.01 -0.07 0.05 18 6 0.00 -0.03 0.00 -0.04 -0.04 0.04 0.02 0.08 -0.02 19 1 0.19 -0.36 -0.20 0.06 0.20 -0.46 -0.01 -0.29 0.36 20 1 0.23 -0.37 -0.14 0.47 0.18 0.06 -0.36 -0.31 -0.10 21 6 0.00 0.03 0.00 0.04 -0.04 -0.04 0.02 -0.08 -0.02 22 1 0.20 0.35 -0.20 -0.06 0.20 0.44 -0.01 0.31 0.37 23 1 0.24 0.35 -0.14 -0.45 0.18 -0.06 -0.36 0.32 -0.12 43 44 45 A A A Frequencies -- 1286.9792 1288.9053 1302.5767 Red. masses -- 1.1820 1.8580 1.5768 Frc consts -- 1.1535 1.8186 1.5763 IR Inten -- 0.8510 28.8138 13.5471 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.06 0.05 0.05 2 1 0.03 -0.02 -0.02 0.03 -0.01 -0.01 0.12 -0.15 -0.09 3 6 0.02 0.00 -0.01 0.01 0.00 -0.01 0.06 0.05 -0.05 4 1 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.12 -0.15 0.09 5 8 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.05 -0.04 0.03 6 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.05 -0.04 -0.03 7 6 -0.06 0.00 0.05 -0.03 0.00 0.03 0.00 0.14 0.00 8 1 0.17 -0.01 -0.63 0.09 0.00 -0.33 0.00 -0.66 0.01 9 1 0.67 0.00 -0.05 0.35 0.00 -0.03 0.00 -0.64 0.01 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 11 6 -0.01 -0.01 0.01 0.03 0.05 -0.03 0.01 0.00 -0.01 12 6 -0.01 0.01 0.01 0.03 -0.05 -0.02 -0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 14 1 0.00 -0.05 -0.03 -0.03 0.20 0.11 -0.01 0.07 0.03 15 1 -0.06 -0.01 0.07 0.23 0.02 -0.25 -0.02 0.00 0.04 16 1 -0.06 0.01 0.07 0.23 -0.03 -0.26 0.02 0.00 -0.04 17 1 0.00 0.05 -0.03 -0.03 -0.19 0.12 0.01 0.06 -0.04 18 6 0.03 -0.04 -0.02 -0.07 0.16 0.05 0.00 0.00 0.00 19 1 -0.04 -0.03 0.13 0.09 -0.01 -0.25 0.01 -0.02 -0.02 20 1 -0.15 -0.01 0.01 0.30 -0.08 -0.06 0.02 -0.02 -0.01 21 6 0.03 0.04 -0.02 -0.08 -0.16 0.06 0.00 0.00 0.00 22 1 -0.04 0.03 0.13 0.10 0.01 -0.25 -0.01 -0.02 0.02 23 1 -0.15 0.01 0.01 0.30 0.07 -0.06 -0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1307.0616 1347.6340 1403.8203 Red. masses -- 1.3206 1.8409 3.1067 Frc consts -- 1.3292 1.9698 3.6072 IR Inten -- 0.3344 17.6803 3.3260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.05 -0.01 2 1 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.06 0.02 0.01 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.05 -0.01 4 1 -0.02 -0.02 0.01 0.01 0.01 0.00 0.07 -0.02 0.02 5 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 0.00 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 -0.01 0.06 0.03 0.00 -0.03 -0.01 0.02 0.26 -0.03 11 6 -0.05 -0.02 0.07 0.05 0.05 -0.05 -0.06 -0.03 0.12 12 6 0.05 -0.02 -0.06 -0.05 0.05 0.04 -0.06 0.04 0.12 13 6 0.01 0.06 -0.03 0.00 -0.03 0.01 0.01 -0.26 -0.02 14 1 0.07 -0.43 -0.23 -0.02 0.20 0.11 0.08 -0.22 -0.25 15 1 0.23 -0.01 -0.34 0.02 0.03 0.00 0.24 0.02 -0.46 16 1 -0.23 0.00 0.34 -0.03 0.03 0.00 0.24 -0.03 -0.46 17 1 -0.08 -0.42 0.23 0.03 0.19 -0.11 0.08 0.22 -0.25 18 6 0.00 -0.03 0.01 0.10 -0.11 -0.09 0.02 0.00 -0.03 19 1 -0.08 0.15 0.08 -0.17 0.39 0.10 0.02 -0.03 -0.02 20 1 -0.12 0.15 0.07 -0.14 0.43 0.15 0.08 -0.08 -0.05 21 6 0.00 -0.03 -0.01 -0.10 -0.11 0.09 0.02 -0.01 -0.03 22 1 0.08 0.14 -0.08 0.17 0.38 -0.11 0.02 0.03 -0.02 23 1 0.12 0.14 -0.07 0.15 0.42 -0.15 0.08 0.08 -0.05 49 50 51 A A A Frequencies -- 1509.7374 1620.3179 1677.6487 Red. masses -- 6.1588 8.5390 8.5900 Frc consts -- 8.2708 13.2086 14.2445 IR Inten -- 16.4350 12.0221 4.0913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 0.01 0.31 0.01 0.01 0.01 0.00 2 1 0.37 0.15 -0.06 0.11 0.11 -0.19 -0.03 0.00 -0.03 3 6 -0.07 -0.40 -0.02 0.01 -0.31 0.02 -0.01 0.00 0.00 4 1 0.37 -0.15 -0.05 0.10 -0.11 -0.19 0.03 -0.01 0.02 5 8 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 8 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.03 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 8 1 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 10 6 -0.05 0.06 0.13 0.09 -0.27 -0.24 -0.13 0.20 0.32 11 6 0.14 -0.09 -0.15 -0.15 0.15 0.27 0.17 -0.16 -0.33 12 6 0.14 0.08 -0.14 -0.15 -0.14 0.26 -0.18 -0.16 0.35 13 6 -0.05 -0.05 0.12 0.09 0.25 -0.22 0.14 0.20 -0.34 14 1 -0.09 0.09 0.11 0.11 -0.05 -0.12 -0.04 -0.29 -0.02 15 1 -0.14 -0.06 0.01 0.01 0.13 0.01 -0.08 -0.16 0.05 16 1 -0.13 0.06 0.01 0.01 -0.12 0.01 0.07 -0.17 -0.04 17 1 -0.10 -0.09 0.12 0.11 0.07 -0.12 0.04 -0.29 0.01 18 6 -0.03 -0.01 0.02 0.03 0.01 -0.02 0.04 0.01 -0.04 19 1 -0.08 0.12 0.09 0.05 -0.10 -0.08 0.03 -0.06 -0.06 20 1 -0.10 0.10 0.04 0.13 -0.11 -0.04 0.14 -0.09 -0.03 21 6 -0.03 0.01 0.02 0.03 -0.02 -0.02 -0.03 0.01 0.04 22 1 -0.08 -0.12 0.09 0.06 0.10 -0.08 -0.02 -0.05 0.05 23 1 -0.10 -0.10 0.04 0.14 0.12 -0.04 -0.14 -0.08 0.03 52 53 54 A A A Frequencies -- 2651.9625 2660.6987 2674.3739 Red. masses -- 1.0782 1.0956 1.0891 Frc consts -- 4.4678 4.5697 4.5895 IR Inten -- 1.7221 26.2363 71.8424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 -0.05 0.00 -0.07 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.63 0.00 0.17 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.06 0.01 0.75 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 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.04 0.00 0.05 19 1 0.49 0.18 0.15 0.00 0.00 0.00 -0.48 -0.18 -0.15 20 1 0.01 -0.16 0.43 0.00 0.00 0.00 -0.01 0.16 -0.42 21 6 0.04 0.00 0.04 0.00 0.00 0.00 0.04 0.00 0.05 22 1 -0.48 0.18 -0.16 0.00 0.00 0.00 -0.48 0.19 -0.16 23 1 -0.01 -0.17 -0.42 0.00 0.00 0.00 -0.01 -0.17 -0.42 55 56 57 A A A Frequencies -- 2698.8196 2736.3155 2738.0145 Red. masses -- 1.0401 1.0548 1.0473 Frc consts -- 4.4633 4.6530 4.6258 IR Inten -- 25.3715 3.2106 40.5135 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 -0.01 -0.01 -0.03 0.02 -0.01 -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 -0.02 0.02 -0.03 -0.03 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 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.71 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.09 -0.01 -0.65 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 -0.01 -0.02 0.00 -0.01 -0.02 0.00 12 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 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 0.01 -0.02 -0.02 0.04 -0.01 -0.01 0.01 15 1 0.00 0.00 0.00 0.03 0.21 0.02 0.03 0.21 0.02 16 1 0.00 0.00 0.00 -0.03 0.19 -0.03 0.02 -0.11 0.01 17 1 0.00 0.00 0.01 0.02 -0.02 -0.03 0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 0.02 0.03 -0.02 -0.03 -0.02 0.03 19 1 0.00 0.00 0.00 -0.40 -0.14 -0.15 0.40 0.14 0.15 20 1 0.00 0.00 0.00 0.05 -0.17 0.49 -0.05 0.17 -0.49 21 6 0.00 0.00 0.00 -0.02 0.03 0.02 -0.03 0.02 0.02 22 1 0.00 0.00 0.00 0.38 -0.14 0.15 0.39 -0.14 0.16 23 1 0.00 0.00 0.00 -0.04 -0.17 -0.46 -0.05 -0.18 -0.48 58 59 60 A A A Frequencies -- 2739.7307 2743.8821 2753.4949 Red. masses -- 1.0679 1.0696 1.0754 Frc consts -- 4.7227 4.7448 4.8040 IR Inten -- 48.0278 18.9752 212.3429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.04 0.03 2 1 -0.06 -0.11 0.10 -0.05 -0.09 0.08 0.24 0.42 -0.39 3 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.04 -0.03 4 1 0.07 -0.13 -0.12 -0.04 0.07 0.06 -0.27 0.51 0.45 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 -0.01 0.00 0.00 0.00 10 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.00 -0.05 -0.01 0.00 0.04 0.01 0.00 -0.01 0.00 12 6 0.00 -0.04 0.01 0.00 -0.05 0.01 0.00 -0.01 0.00 13 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.09 -0.09 0.15 0.07 0.07 -0.12 -0.01 -0.01 0.02 15 1 0.10 0.66 0.07 -0.09 -0.57 -0.06 0.03 0.19 0.02 16 1 -0.08 0.55 -0.07 -0.10 0.70 -0.09 -0.02 0.17 -0.02 17 1 0.08 -0.08 -0.13 0.10 -0.11 -0.16 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 0.08 0.03 0.03 0.08 0.03 0.03 0.00 0.00 0.00 20 1 -0.01 0.04 -0.11 -0.01 0.04 -0.13 0.00 0.01 -0.01 21 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 22 1 -0.16 0.05 -0.06 0.07 -0.02 0.03 -0.01 0.00 0.00 23 1 0.02 0.08 0.21 -0.01 -0.04 -0.11 0.00 0.01 0.02 61 62 63 A A A Frequencies -- 2759.0816 2761.9140 2769.4539 Red. masses -- 1.0708 1.0852 1.0792 Frc consts -- 4.8026 4.8772 4.8767 IR Inten -- 52.5085 199.4871 30.6991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 0.03 0.01 0.01 -0.01 2 1 0.01 0.02 -0.02 0.27 0.48 -0.44 -0.09 -0.17 0.15 3 6 0.00 0.00 0.00 -0.02 0.04 0.03 0.01 -0.01 -0.01 4 1 -0.02 0.03 0.03 0.22 -0.41 -0.37 -0.08 0.15 0.13 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 -0.02 0.00 -0.01 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 0.02 0.03 -0.04 -0.01 -0.01 0.02 -0.02 -0.02 0.04 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.02 0.03 0.04 -0.01 0.01 0.02 -0.02 0.02 0.04 14 1 -0.31 -0.32 0.51 0.12 0.12 -0.19 0.30 0.30 -0.48 15 1 -0.03 -0.17 -0.02 0.00 -0.03 0.00 0.03 0.20 0.02 16 1 0.03 -0.20 0.03 -0.01 0.05 -0.01 0.03 -0.20 0.03 17 1 0.31 -0.33 -0.50 0.12 -0.13 -0.20 0.28 -0.31 -0.46 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 20 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.04 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 0.00 0.00 0.00 -0.03 0.01 -0.01 23 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.04 ------------------- - 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 -- 925.414581673.533691824.60752 X 0.99933 -0.00039 -0.03654 Y 0.00045 1.00000 0.00171 Z 0.03654 -0.00173 0.99933 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09359 0.05176 0.04747 Rotational constants (GHZ): 1.95020 1.07840 0.98911 1 imaginary frequencies ignored. Zero-point vibrational energy 470160.5 (Joules/Mol) 112.37105 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.30 215.18 216.36 288.06 291.25 (Kelvin) 309.98 335.96 501.68 661.15 751.31 771.07 809.26 998.25 1099.59 1130.02 1143.97 1180.35 1241.58 1264.13 1321.14 1364.96 1377.78 1399.51 1426.81 1431.79 1454.24 1484.80 1502.47 1505.59 1520.84 1576.93 1592.37 1638.82 1645.30 1678.77 1686.76 1712.95 1721.44 1737.44 1823.76 1838.51 1851.67 1854.44 1874.12 1880.57 1938.94 2019.78 2172.17 2331.27 2413.76 3815.58 3828.15 3847.82 3882.99 3936.94 3939.39 3941.86 3947.83 3961.66 3969.70 3973.77 3984.62 Zero-point correction= 0.179075 (Hartree/Particle) Thermal correction to Energy= 0.188648 Thermal correction to Enthalpy= 0.189592 Thermal correction to Gibbs Free Energy= 0.144255 Sum of electronic and zero-point Energies= 0.170137 Sum of electronic and thermal Energies= 0.179711 Sum of electronic and thermal Enthalpies= 0.180655 Sum of electronic and thermal Free Energies= 0.135317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.379 37.662 95.421 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.426 Vibrational 116.601 31.701 25.028 Vibration 1 0.596 1.977 4.727 Vibration 2 0.618 1.903 2.678 Vibration 3 0.618 1.902 2.667 Vibration 4 0.638 1.840 2.131 Vibration 5 0.639 1.836 2.111 Vibration 6 0.645 1.817 1.997 Vibration 7 0.654 1.790 1.852 Vibration 8 0.726 1.578 1.172 Vibration 9 0.817 1.340 0.767 Vibration 10 0.877 1.201 0.605 Vibration 11 0.891 1.171 0.574 Vibration 12 0.918 1.112 0.519 Q Log10(Q) Ln(Q) Total Bot 0.444163D-66 -66.352457 -152.782179 Total V=0 0.103753D+17 16.015999 36.878200 Vib (Bot) 0.100126D-79 -79.999453 -184.205548 Vib (Bot) 1 0.394882D+01 0.596468 1.373417 Vib (Bot) 2 0.135595D+01 0.132245 0.304504 Vib (Bot) 3 0.134823D+01 0.129764 0.298792 Vib (Bot) 4 0.995833D+00 -0.001814 -0.004176 Vib (Bot) 5 0.984109D+00 -0.006957 -0.016019 Vib (Bot) 6 0.919837D+00 -0.036289 -0.083559 Vib (Bot) 7 0.842189D+00 -0.074591 -0.171751 Vib (Bot) 8 0.529584D+00 -0.276066 -0.635664 Vib (Bot) 9 0.370287D+00 -0.431462 -0.993477 Vib (Bot) 10 0.308489D+00 -0.510760 -1.176069 Vib (Bot) 11 0.296773D+00 -0.527576 -1.214789 Vib (Bot) 12 0.275660D+00 -0.559626 -1.288587 Vib (V=0) 0.233885D+03 2.369003 5.454831 Vib (V=0) 1 0.448035D+01 0.651312 1.499701 Vib (V=0) 2 0.194520D+01 0.288965 0.665366 Vib (V=0) 3 0.193796D+01 0.287344 0.661635 Vib (V=0) 4 0.161431D+01 0.207986 0.478907 Vib (V=0) 5 0.160384D+01 0.205162 0.472403 Vib (V=0) 6 0.154695D+01 0.189476 0.436284 Vib (V=0) 7 0.147943D+01 0.170094 0.391656 Vib (V=0) 8 0.122833D+01 0.089314 0.205652 Vib (V=0) 9 0.112218D+01 0.050064 0.115276 Vib (V=0) 10 0.108751D+01 0.036432 0.083889 Vib (V=0) 11 0.108144D+01 0.034003 0.078295 Vib (V=0) 12 0.107095D+01 0.029771 0.068550 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.601751D+06 5.779417 13.307598 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002107353 0.005731875 -0.017410457 2 1 0.000015346 -0.000002703 -0.000000006 3 6 0.002078185 -0.005998059 -0.018401370 4 1 0.000015721 0.000001170 0.000012673 5 8 0.000020123 0.000003693 -0.000007434 6 8 0.000026581 -0.000009839 -0.000006883 7 6 -0.000003845 0.000002011 0.000004638 8 1 -0.000003570 0.000001069 -0.000004384 9 1 -0.000003939 -0.000000560 0.000005022 10 6 -0.000009452 0.000023283 -0.000009873 11 6 -0.002103371 0.005959403 0.018408759 12 6 -0.002134253 -0.005692545 0.017420984 13 6 -0.000010418 -0.000023360 -0.000010510 14 1 0.000004550 -0.000007032 0.000002271 15 1 0.000001517 -0.000002684 -0.000005509 16 1 0.000000577 0.000002271 -0.000003963 17 1 0.000004004 0.000007808 0.000002567 18 6 -0.000015588 0.000026957 0.000008933 19 1 0.000003178 0.000005055 0.000000446 20 1 0.000006045 -0.000004967 -0.000009172 21 6 0.000002030 -0.000021125 0.000016031 22 1 0.000001998 -0.000004267 -0.000002278 23 1 -0.000002772 0.000002545 -0.000010485 ------------------------------------------------------------------- Cartesian Forces: Max 0.018408759 RMS 0.004566106 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018162928 RMS 0.002296541 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 --- 0.00082 0.00435 0.00541 0.00607 0.00868 Eigenvalues --- 0.01228 0.01410 0.01648 0.02113 0.02138 Eigenvalues --- 0.02298 0.02752 0.02762 0.02963 0.02987 Eigenvalues --- 0.03522 0.04064 0.05245 0.05679 0.05831 Eigenvalues --- 0.06064 0.06400 0.07062 0.07542 0.07976 Eigenvalues --- 0.08789 0.09159 0.09598 0.09895 0.10383 Eigenvalues --- 0.10630 0.11216 0.11337 0.13930 0.15883 Eigenvalues --- 0.16059 0.19897 0.23722 0.24666 0.24787 Eigenvalues --- 0.24793 0.25146 0.25422 0.25616 0.26187 Eigenvalues --- 0.26197 0.26619 0.27829 0.27942 0.28534 Eigenvalues --- 0.29665 0.32153 0.33397 0.33516 0.36142 Eigenvalues --- 0.38293 0.40836 0.42363 0.56768 0.57509 Eigenvalues --- 0.650371000.000001000.000001000.000001000.00000 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= 64.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011684 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02363 0.00002 0.00000 -0.00003 -0.00003 2.02359 R2 2.60247 -0.00021 0.00000 -0.00009 -0.00009 2.60237 R3 2.66531 0.00000 0.00000 0.00012 0.00012 2.66543 R4 4.19402 0.01745 0.00000 0.00000 0.00000 4.19402 R5 4.26844 0.00077 0.00000 -0.00023 -0.00023 4.26821 R6 2.02507 0.00009 0.00000 -0.00004 -0.00004 2.02502 R7 2.66843 0.00000 0.00000 0.00008 0.00008 2.66851 R8 4.14166 0.01816 0.00000 0.00000 0.00000 4.14166 R9 4.27304 0.00089 0.00000 -0.00019 -0.00019 4.27285 R10 2.74752 0.00005 0.00000 -0.00003 -0.00003 2.74749 R11 2.74871 0.00005 0.00000 -0.00003 -0.00003 2.74868 R12 2.07333 0.00000 0.00000 0.00001 0.00001 2.07334 R13 2.07440 0.00000 0.00000 0.00001 0.00001 2.07441 R14 2.58581 -0.00002 0.00000 -0.00005 -0.00005 2.58576 R15 2.70570 0.00005 0.00000 0.00007 0.00007 2.70577 R16 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R18 2.85194 -0.00011 0.00000 0.00001 0.00001 2.85195 R19 2.58389 0.00003 0.00000 -0.00005 -0.00005 2.58384 R20 2.05933 0.00000 0.00000 0.00000 0.00000 2.05932 R21 2.85050 -0.00006 0.00000 0.00005 0.00005 2.85054 R22 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R23 2.10132 0.00000 0.00000 -0.00002 -0.00002 2.10130 R24 2.08993 0.00060 0.00000 0.00003 0.00003 2.08995 R25 2.91364 0.00006 0.00000 -0.00007 -0.00007 2.91357 R26 2.10128 0.00000 0.00000 -0.00002 -0.00002 2.10127 R27 2.08969 0.00062 0.00000 0.00005 0.00005 2.08974 A1 2.34492 -0.00020 0.00000 0.00022 0.00021 2.34513 A2 1.95341 0.00018 0.00000 -0.00019 -0.00019 1.95322 A3 1.91607 0.00008 0.00000 -0.00001 -0.00001 1.91606 A4 1.84868 0.00056 0.00000 -0.00020 -0.00020 1.84848 A5 2.33911 -0.00013 0.00000 0.00021 0.00021 2.33932 A6 1.91404 0.00006 0.00000 0.00000 0.00000 1.91405 A7 1.95074 0.00017 0.00000 -0.00013 -0.00013 1.95061 A8 1.83951 0.00058 0.00000 0.00015 0.00015 1.83966 A9 1.86463 -0.00007 0.00000 0.00000 0.00000 1.86463 A10 1.86471 -0.00009 0.00000 -0.00001 -0.00001 1.86470 A11 1.85802 0.00003 0.00000 0.00000 0.00000 1.85802 A12 1.88794 0.00001 0.00000 -0.00004 -0.00004 1.88790 A13 1.89645 -0.00002 0.00000 -0.00001 -0.00001 1.89645 A14 1.88797 0.00001 0.00000 -0.00001 -0.00001 1.88797 A15 1.89521 -0.00003 0.00000 -0.00002 -0.00002 1.89518 A16 2.03092 0.00001 0.00000 0.00007 0.00007 2.03100 A17 2.06598 -0.00002 0.00000 0.00000 0.00000 2.06598 A18 2.12169 0.00002 0.00000 0.00010 0.00010 2.12179 A19 2.07653 0.00000 0.00000 -0.00010 -0.00010 2.07643 A20 2.10606 0.00003 0.00000 0.00002 0.00002 2.10608 A21 2.11374 -0.00003 0.00000 0.00000 0.00000 2.11374 A22 2.01138 0.00000 0.00000 0.00002 0.00002 2.01140 A23 2.10757 0.00002 0.00000 0.00002 0.00002 2.10760 A24 2.11722 -0.00004 0.00000 0.00002 0.00002 2.11724 A25 2.01168 0.00002 0.00000 -0.00001 -0.00001 2.01167 A26 2.06741 0.00003 0.00000 0.00000 0.00000 2.06741 A27 2.07571 -0.00003 0.00000 -0.00011 -0.00011 2.07561 A28 2.12159 0.00000 0.00000 0.00010 0.00010 2.12169 A29 1.87251 -0.00050 0.00000 0.00001 0.00001 1.87251 A30 1.94037 0.00077 0.00000 -0.00013 -0.00013 1.94024 A31 1.97689 -0.00003 0.00000 0.00001 0.00001 1.97690 A32 1.83666 -0.00017 0.00000 0.00009 0.00009 1.83675 A33 1.90496 0.00036 0.00000 -0.00001 -0.00001 1.90494 A34 1.92599 -0.00045 0.00000 0.00004 0.00004 1.92603 A35 1.70048 0.00337 0.00000 0.00019 0.00019 1.70067 A36 1.97661 0.00006 0.00000 0.00002 0.00002 1.97663 A37 1.87179 -0.00061 0.00000 0.00001 0.00001 1.87180 A38 1.94102 0.00080 0.00000 -0.00006 -0.00006 1.94097 A39 1.90498 0.00039 0.00000 0.00000 0.00000 1.90498 A40 1.92603 -0.00056 0.00000 -0.00001 -0.00001 1.92603 A41 1.83694 -0.00010 0.00000 0.00004 0.00004 1.83699 A42 1.69841 0.00336 0.00000 -0.00010 -0.00010 1.69831 D1 -1.08709 0.00068 0.00000 0.00023 0.00023 -1.08686 D2 2.49697 0.00045 0.00000 0.00022 0.00022 2.49718 D3 -0.02412 0.00006 0.00000 0.00026 0.00026 -0.02387 D4 -2.69906 -0.00026 0.00000 0.00006 0.00006 -2.69900 D5 2.68169 0.00031 0.00000 0.00023 0.00023 2.68192 D6 0.00675 -0.00001 0.00000 0.00004 0.00004 0.00678 D7 2.87436 0.00008 0.00000 0.00014 0.00014 2.87451 D8 0.06416 -0.00001 0.00000 0.00006 0.00006 0.06422 D9 -0.53316 -0.00094 0.00000 -0.00032 -0.00032 -0.53348 D10 1.11685 -0.00070 0.00000 -0.00026 -0.00026 1.11659 D11 -2.49845 -0.00040 0.00000 -0.00003 -0.00003 -2.49849 D12 -0.07485 0.00003 0.00000 -0.00012 -0.00012 -0.07497 D13 -2.86062 -0.00013 0.00000 -0.00036 -0.00036 -2.86098 D14 0.51931 0.00097 0.00000 0.00021 0.00021 0.51952 D15 0.11138 -0.00004 0.00000 0.00016 0.00016 0.11154 D16 2.13692 -0.00001 0.00000 0.00013 0.00013 2.13705 D17 -1.92679 -0.00001 0.00000 0.00019 0.00019 -1.92661 D18 -0.10747 0.00003 0.00000 -0.00013 -0.00013 -0.10761 D19 -2.13298 0.00001 0.00000 -0.00009 -0.00009 -2.13307 D20 1.93154 0.00001 0.00000 -0.00015 -0.00015 1.93139 D21 -2.94354 0.00005 0.00000 0.00010 0.00010 -2.94344 D22 0.55508 0.00003 0.00000 -0.00005 -0.00005 0.55503 D23 -0.01230 0.00002 0.00000 0.00009 0.00009 -0.01221 D24 -2.79687 -0.00001 0.00000 -0.00006 -0.00006 -2.79692 D25 -0.00448 -0.00002 0.00000 0.00005 0.00005 -0.00442 D26 2.93508 -0.00002 0.00000 0.00007 0.00007 2.93515 D27 -2.94127 0.00001 0.00000 0.00004 0.00004 -2.94123 D28 -0.00171 0.00001 0.00000 0.00006 0.00006 -0.00166 D29 -0.53141 0.00000 0.00000 -0.00008 -0.00008 -0.53150 D30 1.57129 0.00011 0.00000 -0.00007 -0.00007 1.57122 D31 -2.71217 0.00006 0.00000 -0.00004 -0.00004 -2.71221 D32 2.94897 -0.00003 0.00000 -0.00022 -0.00022 2.94875 D33 -1.23151 0.00008 0.00000 -0.00021 -0.00021 -1.23172 D34 0.76821 0.00003 0.00000 -0.00018 -0.00018 0.76803 D35 2.93632 0.00000 0.00000 -0.00007 -0.00007 2.93625 D36 0.00232 0.00000 0.00000 -0.00006 -0.00006 0.00226 D37 -0.54421 -0.00002 0.00000 0.00007 0.00007 -0.54414 D38 2.80498 -0.00002 0.00000 0.00007 0.00007 2.80506 D39 -1.58730 -0.00005 0.00000 -0.00018 -0.00018 -1.58748 D40 2.69642 0.00004 0.00000 -0.00022 -0.00022 2.69620 D41 0.51603 0.00005 0.00000 -0.00018 -0.00018 0.51584 D42 1.23285 -0.00006 0.00000 -0.00004 -0.00004 1.23280 D43 -0.76661 0.00003 0.00000 -0.00009 -0.00009 -0.76670 D44 -2.94700 0.00003 0.00000 -0.00005 -0.00005 -2.94706 D45 -0.55689 -0.00121 0.00000 0.00018 0.00018 -0.55671 D46 -2.57857 -0.00090 0.00000 0.00018 0.00018 -2.57838 D47 1.65182 -0.00101 0.00000 0.00013 0.00013 1.65195 D48 0.00837 -0.00005 0.00000 0.00018 0.00018 0.00855 D49 -2.07539 0.00041 0.00000 0.00016 0.00016 -2.07523 D50 2.19720 0.00062 0.00000 0.00011 0.00011 2.19731 D51 2.09319 -0.00045 0.00000 0.00019 0.00019 2.09338 D52 0.00943 0.00001 0.00000 0.00016 0.00016 0.00960 D53 -2.00117 0.00022 0.00000 0.00012 0.00012 -2.00105 D54 -2.17977 -0.00069 0.00000 0.00031 0.00031 -2.17946 D55 2.01966 -0.00023 0.00000 0.00029 0.00029 2.01995 D56 0.00906 -0.00003 0.00000 0.00024 0.00024 0.00930 D57 0.54863 0.00141 0.00000 0.00001 0.00001 0.54864 D58 -1.66023 0.00115 0.00000 0.00004 0.00004 -1.66019 D59 2.56995 0.00103 0.00000 0.00002 0.00002 2.56996 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.045612D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0709 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3772 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.4104 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2194 -DE/DX = 0.0174 ! ! R5 R(2,20) 2.2588 -DE/DX = 0.0008 ! ! R6 R(3,4) 1.0716 -DE/DX = 0.0001 ! ! R7 R(3,5) 1.4121 -DE/DX = 0.0 ! ! R8 R(3,11) 2.1917 -DE/DX = 0.0182 ! ! R9 R(4,23) 2.2612 -DE/DX = 0.0009 ! ! R10 R(5,7) 1.4539 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4546 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0972 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3684 -DE/DX = 0.0 ! ! R15 R(10,13) 1.4318 -DE/DX = 0.0001 ! ! R16 R(10,14) 1.0861 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0902 -DE/DX = 0.0 ! ! R18 R(11,21) 1.5092 -DE/DX = -0.0001 ! ! R19 R(12,13) 1.3673 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0897 -DE/DX = 0.0 ! ! R21 R(12,18) 1.5084 -DE/DX = -0.0001 ! ! R22 R(13,17) 1.0863 -DE/DX = 0.0 ! ! R23 R(18,19) 1.112 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1059 -DE/DX = 0.0006 ! ! R25 R(18,21) 1.5418 -DE/DX = 0.0001 ! ! R26 R(21,22) 1.112 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1058 -DE/DX = 0.0006 ! ! A1 A(2,1,3) 134.3538 -DE/DX = -0.0002 ! ! A2 A(2,1,6) 111.922 -DE/DX = 0.0002 ! ! A3 A(3,1,6) 109.7827 -DE/DX = 0.0001 ! ! A4 A(1,2,20) 105.9213 -DE/DX = 0.0006 ! ! A5 A(1,3,4) 134.0211 -DE/DX = -0.0001 ! ! A6 A(1,3,5) 109.6665 -DE/DX = 0.0001 ! ! A7 A(4,3,5) 111.769 -DE/DX = 0.0002 ! ! A8 A(3,4,23) 105.3959 -DE/DX = 0.0006 ! ! A9 A(3,5,7) 106.8355 -DE/DX = -0.0001 ! ! A10 A(1,6,7) 106.8398 -DE/DX = -0.0001 ! ! A11 A(5,7,6) 106.4567 -DE/DX = 0.0 ! ! A12 A(5,7,8) 108.1707 -DE/DX = 0.0 ! ! A13 A(5,7,9) 108.6588 -DE/DX = 0.0 ! ! A14 A(6,7,8) 108.173 -DE/DX = 0.0 ! ! A15 A(6,7,9) 108.5873 -DE/DX = 0.0 ! ! A16 A(8,7,9) 116.3633 -DE/DX = 0.0 ! ! A17 A(11,10,13) 118.3718 -DE/DX = 0.0 ! ! A18 A(11,10,14) 121.5639 -DE/DX = 0.0 ! ! A19 A(13,10,14) 118.9762 -DE/DX = 0.0 ! ! A20 A(10,11,15) 120.6682 -DE/DX = 0.0 ! ! A21 A(10,11,21) 121.1086 -DE/DX = 0.0 ! ! A22 A(15,11,21) 115.2436 -DE/DX = 0.0 ! ! A23 A(13,12,16) 120.7549 -DE/DX = 0.0 ! ! A24 A(13,12,18) 121.3077 -DE/DX = 0.0 ! ! A25 A(16,12,18) 115.2606 -DE/DX = 0.0 ! ! A26 A(10,13,12) 118.4539 -DE/DX = 0.0 ! ! A27 A(10,13,17) 118.9295 -DE/DX = 0.0 ! ! A28 A(12,13,17) 121.5581 -DE/DX = 0.0 ! ! A29 A(12,18,19) 107.2868 -DE/DX = -0.0005 ! ! A30 A(12,18,20) 111.1748 -DE/DX = 0.0008 ! ! A31 A(12,18,21) 113.2673 -DE/DX = 0.0 ! ! A32 A(19,18,20) 105.233 -DE/DX = -0.0002 ! ! A33 A(19,18,21) 109.1459 -DE/DX = 0.0004 ! ! A34 A(20,18,21) 110.3513 -DE/DX = -0.0004 ! ! A35 A(2,20,18) 97.4303 -DE/DX = 0.0034 ! ! A36 A(11,21,18) 113.2517 -DE/DX = 0.0001 ! ! A37 A(11,21,22) 107.2457 -DE/DX = -0.0006 ! ! A38 A(11,21,23) 111.2123 -DE/DX = 0.0008 ! ! A39 A(18,21,22) 109.1472 -DE/DX = 0.0004 ! ! A40 A(18,21,23) 110.3536 -DE/DX = -0.0006 ! ! A41 A(22,21,23) 105.2491 -DE/DX = -0.0001 ! ! A42 A(4,23,21) 97.3116 -DE/DX = 0.0034 ! ! D1 D(3,1,2,20) -62.2856 -DE/DX = 0.0007 ! ! D2 D(6,1,2,20) 143.0657 -DE/DX = 0.0005 ! ! D3 D(2,1,3,4) -1.3821 -DE/DX = 0.0001 ! ! D4 D(2,1,3,5) -154.6449 -DE/DX = -0.0003 ! ! D5 D(6,1,3,4) 153.6494 -DE/DX = 0.0003 ! ! D6 D(6,1,3,5) 0.3866 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.6889 -DE/DX = 0.0001 ! ! D8 D(3,1,6,7) 3.6761 -DE/DX = 0.0 ! ! D9 D(1,2,20,18) -30.548 -DE/DX = -0.0009 ! ! D10 D(1,3,4,23) 63.9905 -DE/DX = -0.0007 ! ! D11 D(5,3,4,23) -143.1509 -DE/DX = -0.0004 ! ! D12 D(1,3,5,7) -4.2884 -DE/DX = 0.0 ! ! D13 D(4,3,5,7) -163.9015 -DE/DX = -0.0001 ! ! D14 D(3,4,23,21) 29.7543 -DE/DX = 0.001 ! ! D15 D(3,5,7,6) 6.3819 -DE/DX = 0.0 ! ! D16 D(3,5,7,8) 122.4367 -DE/DX = 0.0 ! ! D17 D(3,5,7,9) -110.3972 -DE/DX = 0.0 ! ! D18 D(1,6,7,5) -6.1576 -DE/DX = 0.0 ! ! D19 D(1,6,7,8) -122.2109 -DE/DX = 0.0 ! ! D20 D(1,6,7,9) 110.6691 -DE/DX = 0.0 ! ! D21 D(13,10,11,15) -168.6524 -DE/DX = 0.0001 ! ! D22 D(13,10,11,21) 31.8037 -DE/DX = 0.0 ! ! D23 D(14,10,11,15) -0.7048 -DE/DX = 0.0 ! ! D24 D(14,10,11,21) -160.2487 -DE/DX = 0.0 ! ! D25 D(11,10,13,12) -0.2565 -DE/DX = 0.0 ! ! D26 D(11,10,13,17) 168.1676 -DE/DX = 0.0 ! ! D27 D(14,10,13,12) -168.5223 -DE/DX = 0.0 ! ! D28 D(14,10,13,17) -0.0981 -DE/DX = 0.0 ! ! D29 D(10,11,21,18) -30.4477 -DE/DX = 0.0 ! ! D30 D(10,11,21,22) 90.0283 -DE/DX = 0.0001 ! ! D31 D(10,11,21,23) -155.396 -DE/DX = 0.0001 ! ! D32 D(15,11,21,18) 168.9635 -DE/DX = 0.0 ! ! D33 D(15,11,21,22) -70.5605 -DE/DX = 0.0001 ! ! D34 D(15,11,21,23) 44.0153 -DE/DX = 0.0 ! ! D35 D(16,12,13,10) 168.2388 -DE/DX = 0.0 ! ! D36 D(16,12,13,17) 0.1331 -DE/DX = 0.0 ! ! D37 D(18,12,13,10) -31.1807 -DE/DX = 0.0 ! ! D38 D(18,12,13,17) 160.7136 -DE/DX = 0.0 ! ! D39 D(13,12,18,19) -90.9458 -DE/DX = 0.0 ! ! D40 D(13,12,18,20) 154.4937 -DE/DX = 0.0 ! ! D41 D(13,12,18,21) 29.5662 -DE/DX = 0.0 ! ! D42 D(16,12,18,19) 70.6371 -DE/DX = -0.0001 ! ! D43 D(16,12,18,20) -43.9234 -DE/DX = 0.0 ! ! D44 D(16,12,18,21) -168.8509 -DE/DX = 0.0 ! ! D45 D(12,18,20,2) -31.9072 -DE/DX = -0.0012 ! ! D46 D(19,18,20,2) -147.7409 -DE/DX = -0.0009 ! ! D47 D(21,18,20,2) 94.6421 -DE/DX = -0.001 ! ! D48 D(12,18,21,11) 0.4795 -DE/DX = 0.0 ! ! D49 D(12,18,21,22) -118.9109 -DE/DX = 0.0004 ! ! D50 D(12,18,21,23) 125.8901 -DE/DX = 0.0006 ! ! D51 D(19,18,21,11) 119.9309 -DE/DX = -0.0004 ! ! D52 D(19,18,21,22) 0.5405 -DE/DX = 0.0 ! ! D53 D(19,18,21,23) -114.6585 -DE/DX = 0.0002 ! ! D54 D(20,18,21,11) -124.8915 -DE/DX = -0.0007 ! ! D55 D(20,18,21,22) 115.7182 -DE/DX = -0.0002 ! ! D56 D(20,18,21,23) 0.5192 -DE/DX = 0.0 ! ! D57 D(11,21,23,4) 31.4345 -DE/DX = 0.0014 ! ! D58 D(18,21,23,4) -95.1242 -DE/DX = 0.0012 ! ! D59 D(22,21,23,4) 147.2472 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C9H12O2|SL7514|02-Mar-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.0893041017,-1.3289994306,-4.7830680297|H,-0 .6604961709,-2.0720826972,-4.9629620749|C,0.0978632015,0.0481221648,-4 .7761534893|H,-0.6429133628,0.7984038434,-4.9677089148|O,1.4011755718, 0.5166444524,-5.051497123|O,1.386073281,-1.813077927,-5.0539049318|C,2 .2601673768,-0.6533572596,-5.1359499271|H,2.7395764509,-0.6553273848,- 6.1228221854|H,2.931835917,-0.6593251099,-4.2677197456|C,0.9543647605, 0.0592753737,-2.2130602368|C,-0.1393752462,0.71938231,-2.7033419821|C, -0.1688632411,-2.0139100933,-2.6878579508|C,0.9391806025,-1.3724275038 ,-2.2079177237|H,1.8886998499,0.5762833346,-2.0145748319|H,-0.10112667 02,1.7915059641,-2.8970978738|H,-0.1523137188,-3.0864274222,-2.8801711 605|H,1.863301873,-1.9070380362,-2.0071185393|C,-1.5426061456,-1.40291 60526,-2.5660232496|H,-1.9800211916,-1.7615332999,-1.6086639843|H,-2.2 194842421,-1.7813155395,-3.3545406283|C,-1.5258521049,0.1388222402,-2. 5681966321|H,-1.9462854268,0.5094827617,-1.6078406683|H,-2.2014064155, 0.529700062,-3.351571097||Version=EM64W-G09RevD.01|State=1-A|HF=-0.008 9376|RMSD=2.504e-009|RMSF=4.566e-003|ZeroPoint=0.1790747|Thermal=0.188 6483|Dipole=-0.5442822,0.0034271,0.0877388|DipoleDeriv=0.3193137,-0.59 52301,-0.4227858,-0.3968597,-0.0392827,0.1955747,-0.2052974,0.0068449, 0.0844975,0.1634442,0.1296702,0.0779049,0.1231076,0.2362913,0.0632315, 0.0438278,-0.011256,0.148821,0.3275108,0.5885128,-0.3889282,0.391542,- 0.067546,-0.1911897,-0.2004907,-0.0121833,0.0821468,0.1602717,-0.12867 32,0.0736267,-0.1228145,0.2400264,-0.0584144,0.0431964,0.01373,0.15466 68,-0.8598319,-0.2866577,0.432282,0.0836088,-0.4734069,0.0535971,0.136 5526,0.042113,-0.3878947,-0.8626831,0.2954484,0.4746957,-0.0774083,-0. 4767392,-0.0636259,0.1375586,-0.0411915,-0.3922479,0.5349503,-0.000574 8,-0.1683525,0.001265,0.4623041,-0.0120689,-0.0227011,0.0005254,0.1335 326,0.0751039,0.0000067,-0.0540639,0.0000581,0.0511967,0.0008439,-0.09 18474,0.0004264,0.1749667,0.101529,-0.0006064,0.0403841,-0.0008456,0.0 179164,0.0004536,0.06742,-0.0004977,0.0793827,-0.2777351,-0.0013829,-0 .0543459,-0.0335238,-0.1392577,-0.0243596,0.0049431,-0.1125862,-0.2894 923,0.1171616,-0.0909126,-0.0850863,0.0454499,-0.2169789,0.0341283,-0. 0241184,0.0688072,-0.0252149,0.1140292,0.0794303,-0.0834074,-0.0573329 ,-0.224919,-0.0135409,-0.0238188,-0.061033,-0.0376389,-0.2741295,0.004 6024,-0.0392634,0.0372875,-0.1332912,0.0193251,0.0034182,0.1093105,-0. 2637665,0.2007988,0.0572549,0.0595175,0.0836798,0.1128116,0.0557723,0. 0183851,0.0262212,0.1563519,0.0530818,0.0098842,-0.0028239,-0.037274,0 .2476104,0.0105622,-0.0011085,-0.0294714,0.1107907,0.0539862,-0.005207 4,-0.0016856,0.0424325,0.247851,-0.0144301,-0.0001627,0.0278728,0.1057 47,0.1980608,-0.0581537,0.0549815,-0.08541,0.1141055,-0.0546342,0.0188 469,-0.0255321,0.1545604,-0.3471923,-0.1080212,0.0411205,-0.0891172,-0 .1980018,0.0123062,0.0971663,0.0797495,-0.2845333,0.1208064,0.0104644, -0.0109918,0.0460601,0.125037,-0.0290392,-0.0439705,-0.0310064,0.16892 09,0.1531874,0.0434576,0.0113965,0.0315928,0.0949262,0.0036177,-0.0050 791,-0.0073062,0.1217441,-0.3424612,0.1109929,0.0438734,0.0925848,-0.2 037469,-0.013073,0.0951438,-0.0832814,-0.2852686,0.118931,-0.0099037,- 0.010359,-0.0459861,0.1264967,0.0289147,-0.0431472,0.0323301,0.1686314 ,0.1517692,-0.0445087,0.0123514,-0.032201,0.0966014,-0.0039684,-0.0046 813,0.0075351,0.1213079|Polar=78.8043469,0.2235341,86.5838838,0.667612 4,0.0790821,68.0348894|HyperPolar=25.3949741,-0.4295354,-71.6434312,-0 .8463993,50.3941014,-1.5938316,54.2866036,-49.3003212,6.1839709,62.818 5434|PG=C01 [X(C9H12O2)]|NImag=1||0.47804308,0.08853333,0.71636341,-0. 01431033,0.08290096,0.08207126,-0.12004087,-0.09452562,-0.02078830,0.1 5922518,-0.09467754,-0.12495025,-0.02514559,0.11142840,0.14934160,-0.0 2897436,-0.03960174,-0.01792676,0.02378230,0.02897071,0.03436810,-0.04 170857,0.00207408,-0.00409941,0.00090644,-0.02028212,-0.00111570,0.474 05004,-0.00759451,-0.41600583,-0.04611782,-0.00581615,-0.02864162,0.00 824186,-0.08478737,0.71675007,-0.00394998,0.04548460,-0.07111540,-0.00 008827,-0.00295080,0.00539330,-0.01415888,-0.08281571,0.07888197,0.001 21292,0.00557999,-0.00005463,0.00055529,0.00031671,-0.00013027,-0.1175 4231,0.09386574,-0.02169128,0.15620952,0.01999392,-0.02922994,0.003105 01,-0.00033932,-0.00088656,0.00028547,0.09403893,-0.12625843,0.0267204 8,-0.11099553,0.15130740,-0.00099723,-0.00889972,0.00506327,-0.0001424 2,-0.00031704,0.00084701,-0.03006830,0.04210780,-0.01793434,0.02512879 ,-0.03068292,0.03563891,-0.04824544,-0.05025121,0.01310133,0.00266391, 0.00067393,-0.00080138,-0.20117213,-0.07003482,0.02652976,-0.03881913, 0.00017170,0.00542588,0.40735299,-0.03884338,-0.05151687,0.00781207,0. 00260963,-0.00284305,-0.00009102,-0.07129741,-0.09327035,0.02138532,0. 01746997,0.00852217,-0.00264196,0.00513028,0.38310843,0.01168509,0.004 94681,0.00689698,-0.00073316,-0.00026787,0.00359052,0.03561976,0.02392 982,-0.02678534,0.00155117,-0.00033557,0.00152981,-0.06224976,-0.02417 130,0.06579217,-0.20099121,0.07108784,0.02643948,-0.03917325,0.0003163 6,0.00546578,-0.04717204,0.05120008,0.01400804,0.00260049,-0.00078714, -0.00098545,0.02942976,-0.01232814,-0.00500962,0.40810520,0.07324194,- 0.09539384,-0.02145169,-0.01697042,0.00878866,0.00248461,0.03892291,-0 .05266157,-0.00832961,-0.00266966,-0.00278696,0.00010444,0.01081730,-0 .07223156,-0.00169714,-0.00625976,0.38322251,0.03495773,-0.02365209,-0 .02696694,0.00169521,0.00030918,0.00156435,0.01175283,-0.00582326,0.00 685852,-0.00078445,0.00020651,0.00361570,-0.00466033,0.00158515,0.0048 0760,-0.06127856,0.02516718,0.06518036,-0.05758991,-0.02984797,0.00736 115,-0.00422620,0.00195092,0.00140481,-0.05632341,0.03067681,0.0071337 2,-0.00431927,-0.00188001,0.00147387,-0.11179912,0.06750918,0.00859517 ,-0.11276700,-0.06770194,0.00817625,0.50238541,-0.04380245,0.01906956, 0.01430644,0.00432751,-0.00186812,-0.00164353,0.04442802,0.01755732,-0 .01479229,-0.00425427,-0.00179652,0.00172281,0.05284182,-0.15968067,0. 00377146,-0.05269923,-0.15790424,-0.00384650,-0.00142766,0.34929824,0. 00972841,0.00641087,-0.00160493,0.00040980,-0.00070409,0.00144872,0.00 990437,-0.00668624,-0.00166931,0.00038262,0.00072910,0.00141611,0.0063 3305,-0.00057143,-0.04085755,0.00620692,0.00043451,-0.04086669,-0.0170 6141,-0.00009767,0.41767440,-0.00102674,-0.00127720,0.00114513,-0.0002 2820,0.00003187,0.00011035,-0.00101917,0.00124921,0.00112246,-0.000218 24,-0.00002757,0.00010634,-0.01577922,0.01313999,0.01814312,-0.0161784 8,-0.01302061,0.01829070,-0.06204822,0.00009013,0.06078066,0.08971360, 0.00074223,-0.00405632,0.00252061,-0.00042697,0.00009313,0.00048366,-0 .00078322,-0.00405076,-0.00251614,0.00042291,0.00008983,-0.00049443,0. 02226787,-0.00529446,-0.01637614,-0.02211279,-0.00493303,0.01610698,0. 00008672,-0.03458885,-0.00022595,-0.00020287,0.04571651,0.00031215,-0. 00066105,-0.00070366,0.00002322,0.00018691,0.00017819,0.00029811,0.000 64683,-0.00071149,0.00002320,-0.00018864,0.00017447,0.00935986,-0.0093 3983,-0.00315656,0.00937525,0.00920336,-0.00308676,0.06679022,-0.00025 405,-0.18196008,-0.08998987,0.00039990,0.21057203,-0.00087231,-0.00125 141,-0.00076732,-0.00031819,0.00003917,-0.00008251,-0.00085428,0.00119 304,-0.00070936,-0.00031063,-0.00002760,-0.00007886,-0.02109925,0.0159 4836,-0.01468152,-0.02168051,-0.01574149,-0.01483674,-0.09228019,0.000 57132,-0.07918876,0.00679688,0.00000053,0.00373594,0.13089943,0.000517 65,-0.00337287,-0.00380916,-0.00061303,0.00031168,-0.00011366,-0.00053 325,-0.00332938,0.00383572,0.00062314,0.00030069,0.00010858,0.02622454 ,-0.00876271,0.01046785,-0.02606765,-0.00809565,-0.01031380,0.00056840 ,-0.03026398,0.00072242,0.00001795,0.00691892,0.00001552,-0.00074787,0 .04639420,-0.00071655,0.00079859,0.00030578,0.00004691,-0.00017111,-0. 00010150,-0.00071101,-0.00079227,0.00033178,0.00004546,0.00017415,-0.0 0009898,-0.00519743,0.00620476,0.00178349,-0.00530676,-0.00614666,0.00 172757,-0.08500185,0.00072943,-0.15056812,-0.00939585,0.00010299,-0.02 132034,0.10598980,-0.00089736,0.16893456,-0.00008798,0.02156215,-0.018 52068,0.00056187,-0.00004375,0.00303709,0.00352039,-0.02499417,-0.0337 3123,0.00029846,0.00072999,0.00453343,-0.00216300,0.00011953,0.0032502 1,0.00256608,-0.00054239,0.00075051,-0.00091350,-0.00154331,0.00044338 ,0.00014578,-0.00001090,0.00009505,-0.00025819,0.00012994,0.00002153,0 .62700314,-0.00691345,-0.04282355,0.03613534,-0.00057997,0.00100449,-0 .00721643,-0.00449531,0.04341934,0.04674357,-0.00086591,-0.00083857,-0 .00719037,0.00214258,-0.00010655,-0.00325351,0.00232328,0.00096056,-0. 00326414,0.00029433,-0.00045357,-0.00035608,-0.00012014,0.00004884,-0. 00001969,0.00005885,0.00003828,-0.00016821,-0.05675424,0.60885153,-0.0 0415715,0.00791515,-0.01304945,0.00066947,0.00044707,0.00070095,-0.000 91169,-0.01396719,-0.02758849,0.00010030,0.00027250,0.00216170,-0.0017 0193,0.00081598,-0.00210836,0.00235767,-0.00079453,0.00064458,0.000217 59,-0.00145875,-0.00061329,-0.00017419,0.00018674,0.00006003,0.0001495 9,0.00001213,-0.00013518,0.17163687,-0.04681571,0.21572461,-0.00215168 ,-0.01470771,0.01320033,0.00002843,0.00049534,-0.00267473,-0.00520872, 0.01511135,0.01565503,0.00062044,-0.00011604,-0.00568782,-0.00186942,0 .00053784,0.00370858,0.00139025,0.00032519,-0.00101417,-0.00030853,-0. 00062072,0.00069665,-0.00012563,0.00015676,0.00002233,0.00000411,-0.00 006439,-0.00010222,-0.33089759,0.12942418,-0.11962534,0.67034515,0.001 51686,-0.00654707,-0.00454966,-0.00016628,-0.00045994,0.00008953,-0.00 220061,-0.00236301,0.00435926,0.00023745,0.00088482,-0.00081520,0.0016 5838,0.00134199,-0.00080536,-0.00140665,0.00026209,-0.00013383,0.00013 786,0.00049566,0.00019207,-0.00004836,-0.00000189,-0.00000242,-0.00001 144,-0.00006303,0.00005028,0.17517298,-0.16272488,0.08300920,-0.107147 14,0.53980686,-0.00428594,-0.05616650,0.03449565,-0.00057213,0.0011827 5,-0.00803146,-0.00978881,0.05647970,0.06179362,-0.00578354,0.00088957 ,-0.02335564,0.00978519,-0.00084034,-0.01010547,0.00073937,0.00118529, -0.00255488,0.00036811,0.00079919,-0.00046334,-0.00007023,0.00005554,- 0.00004794,0.00005760,-0.00008254,-0.00025553,-0.09032178,0.01320630,- 0.09092691,0.09776328,-0.12839542,0.14841980,-0.00509750,-0.01481272,0 .01472056,0.00063142,0.00014635,-0.00536410,-0.00203295,0.01448671,0.0 1375913,0.00001226,-0.00049596,-0.00268959,0.00144946,-0.00031700,-0.0 0105014,-0.00177988,-0.00048653,0.00345691,-0.00028072,0.00061046,0.00 064981,-0.00012041,-0.00015091,0.00002299,0.00000479,0.00006402,-0.000 10206,0.01059369,-0.05945108,0.00039676,-0.01245781,0.00303978,-0.0194 0585,0.67823521,0.00229663,-0.00225204,-0.00432633,-0.00023823,0.00080 195,0.00097707,-0.00140810,-0.00618707,0.00406523,0.00012668,-0.000424 45,-0.00007166,0.00123886,0.00022830,0.00016276,-0.00179566,0.00134728 ,0.00078001,-0.00005317,0.00049775,-0.00018561,0.00005090,-0.00000447, -0.00000845,0.00001896,-0.00006069,-0.00003734,-0.02839625,-0.04712056 ,-0.01038547,-0.00311595,-0.01085581,-0.00010873,0.10599248,0.53782253 ,-0.00973536,-0.05355705,0.05663305,-0.00547414,-0.00083078,-0.0221660 7,-0.00389542,0.05362390,0.03534526,-0.00053605,-0.00117518,-0.0078605 3,0.00126403,-0.00105488,-0.00265186,0.00888281,0.00080813,-0.00942682 ,0.00030014,-0.00061429,-0.00041069,-0.00006735,-0.00006405,-0.0000392 1,0.00005192,0.00007868,-0.00024945,0.01827581,-0.06694066,0.01373190, -0.01895594,0.00044456,-0.04730707,0.10131523,0.12384538,0.15077054,0. 00384650,0.02510767,-0.03273186,0.00026828,-0.00073786,0.00447937,0.00 009959,-0.02194833,-0.01988176,0.00053938,0.00010043,0.00321321,0.0020 8498,0.00046824,0.00089444,-0.00209275,-0.00010793,0.00318582,-0.00081 165,0.00141817,0.00045747,0.00014249,0.00001398,0.00008337,-0.00023998 ,-0.00011563,0.00002592,-0.07839186,0.04321874,-0.00238482,0.01243495, 0.02720056,0.01997490,-0.33990935,-0.17371271,-0.09074653,0.63235979,0 .00470446,0.04257948,-0.04421275,0.00085656,-0.00077930,0.00692111,0.0 0648978,-0.04236598,-0.03735491,0.00058306,0.00101639,0.00725547,-0.00 266400,0.00091086,0.00335732,-0.00174051,-0.00016222,0.00316593,-0.000 29767,-0.00057868,0.00034801,0.00011481,0.00005982,0.00001892,-0.00005 320,0.00003622,0.00016496,-0.04740098,-0.27660414,-0.01665974,0.058068 45,-0.04835951,0.06824758,-0.12821064,-0.15805705,-0.01247548,0.059490 44,0.60805210,-0.00048427,0.01316571,-0.02569561,0.00004272,-0.0002813 9,0.00199312,-0.00395701,-0.00716576,-0.01267845,0.00061600,-0.0004068 6,0.00065908,0.00214165,0.00070598,0.00058560,-0.00171705,-0.00073102, -0.00212651,0.00027977,0.00141318,-0.00057576,-0.00016768,-0.00017832, 0.00005112,0.00013723,-0.00001877,-0.00010898,-0.00162465,0.01811047,- 0.06132629,0.00015476,0.01092928,0.01317969,-0.12007065,-0.07982060,-0 .09057884,0.17160049,0.04044233,0.21368175,0.00101598,-0.00075719,0.00 025961,-0.00015190,-0.00015037,0.00004877,0.00024410,0.00096145,0.0004 2073,-0.00005241,-0.00002089,-0.00020371,-0.00062573,-0.00002202,-0.00 005160,-0.00136956,0.00000540,0.00013020,0.00060497,0.00043052,0.00011 470,-0.00003735,-0.00000084,-0.00005585,0.00006681,0.00004174,0.000229 03,-0.17132570,-0.07774926,-0.02773530,-0.03845341,-0.00376009,-0.0130 6920,0.00005611,0.00010155,-0.00095085,-0.00282836,-0.01084709,-0.0024 5697,0.21389513,0.00045224,0.00002855,-0.00013620,-0.00006230,-0.00009 040,0.00006163,0.00031397,-0.00001859,-0.00018455,-0.00001389,0.000032 36,-0.00005016,-0.00031329,-0.00019406,-0.00001534,-0.00048743,-0.0000 0617,0.00010178,0.00007445,0.00024177,-0.00007947,0.00003943,-0.000000 72,-0.00001531,0.00011211,-0.00002835,-0.00013609,-0.07661101,-0.07548 121,-0.01519097,0.00936148,0.00668841,0.00208864,0.00061761,-0.0029385 2,0.00025264,-0.02579206,-0.02979853,-0.00477032,0.09038367,0.10216854 ,0.00035936,0.00173512,-0.00146884,-0.00005479,-0.00011282,0.00029473, -0.00029226,-0.00216922,-0.00205490,-0.00002259,-0.00000132,0.00021658 ,0.00041976,0.00015611,0.00063988,-0.00001254,0.00018798,0.00017782,-0 .00010243,-0.00024067,-0.00036961,0.00006834,-0.00002154,-0.00002369,0 .00017784,-0.00009632,-0.00018009,-0.03009833,-0.01193082,-0.04698862, -0.01388034,-0.00307892,0.00465318,-0.00005977,0.00044879,0.00439169,- 0.00126797,-0.00459124,0.00499195,0.04510973,0.01756680,0.03370822,-0. 00014330,-0.00025668,0.00022634,0.00000426,0.00004650,-0.00006586,0.00 087677,0.00094339,0.00043992,0.00020267,-0.00011791,-0.00025953,-0.000 36642,-0.00028055,-0.00018518,0.00007560,-0.00010190,0.00002212,-0.000 02545,0.00004897,-0.00000706,0.00001488,0.00000547,0.00000775,0.000009 21,0.00000517,-0.00001353,-0.00414031,0.02606608,-0.00760438,-0.033450 31,-0.00659322,0.00106283,-0.00007453,0.00036815,-0.00012937,-0.001359 05,0.00120047,-0.00192078,-0.00026797,0.00083274,0.00007587,0.05255027 ,0.00022369,0.00053104,-0.00052227,-0.00005924,-0.00003976,0.00002750, 0.00109875,-0.00369709,-0.00490592,-0.00038882,0.00016970,-0.00071014, -0.00090823,-0.00035392,0.00053893,-0.00012279,-0.00007576,0.00012313, 0.00014476,-0.00010446,-0.00007653,0.00004484,0.00000630,-0.00003985,0 .00005170,-0.00000605,-0.00002204,0.01244355,-0.02586962,0.00981599,-0 .00551536,-0.21247562,0.03335305,-0.00017505,0.00044085,0.00068970,0.0 0054411,-0.00087654,0.00230921,0.00074676,0.00040365,-0.00028509,0.006 53013,0.26127417,0.00081051,0.00144145,-0.00192354,-0.00010725,-0.0002 4041,0.00041809,-0.00030654,-0.00712106,-0.00524415,-0.00017748,-0.000 98803,-0.00128803,0.00054786,0.00068158,0.00007243,-0.00076206,0.00016 801,0.00021859,0.00005975,0.00016169,0.00001206,-0.00002205,-0.0000063 8,-0.00002160,-0.00001282,0.00001897,0.00007300,-0.00493591,0.01630773 ,0.00121281,0.00091718,0.03049391,-0.03962204,-0.00017185,-0.00113001, 0.00110609,-0.00422369,0.00008417,0.00517675,0.00033267,-0.00016409,-0 .00200430,0.00339330,-0.04482874,0.03751073,0.00078260,-0.00095797,0.0 0044768,0.00020456,0.00010524,-0.00021904,-0.00013971,0.00024920,0.000 22687,0.00000406,-0.00004481,-0.00006307,0.00008025,0.00009604,0.00001 613,-0.00036110,0.00027730,-0.00018258,-0.00002132,-0.00003944,-0.0000 0488,0.00001368,-0.00000573,0.00000747,0.00000861,-0.00000568,-0.00001 145,-0.00141115,-0.00118024,-0.00195369,-0.00006443,-0.00035572,-0.000 12909,-0.03318721,0.00299796,0.00043862,-0.00499834,-0.02662959,-0.007 70704,-0.00000551,-0.00037788,0.00016568,-0.00002279,0.00010357,0.0000 9762,0.05245623,-0.00116811,-0.00321493,0.00433300,0.00038699,0.000164 54,0.00070907,-0.00020821,0.00043992,0.00047396,0.00006180,-0.00003839 ,-0.00001218,0.00011412,-0.00007355,-0.00011818,0.00095869,-0.00036657 ,-0.00053821,-0.00015778,-0.00012232,0.00007459,-0.00004484,0.00000784 ,0.00004156,-0.00005238,-0.00000430,0.00001958,-0.00061287,-0.00077237 ,-0.00227085,0.00021342,0.00045637,-0.00064085,0.00194635,-0.21289857, -0.03288656,-0.01302427,-0.02539139,-0.00957083,-0.00007358,-0.0001440 5,0.00007635,-0.00010739,-0.00010897,0.00036284,-0.00233509,0.26172902 ,-0.00029796,0.00646746,-0.00447583,-0.00013325,0.00098044,-0.00128893 ,0.00075485,-0.00131169,-0.00182851,-0.00010064,0.00023049,0.00039547, -0.00074886,-0.00015647,0.00021316,0.00063475,-0.00068701,0.00004246,0 .00003698,-0.00018810,0.00000218,-0.00002106,0.00000874,-0.00001859,-0 .00001401,-0.00001788,0.00006511,-0.00414826,-0.00009384,0.00527129,-0 .00021664,0.00112771,0.00099960,0.00013477,-0.03036790,-0.04021168,-0. 00498555,-0.01578720,0.00152424,0.00017030,-0.00048258,-0.00016308,0.0 0009302,-0.00036156,-0.00052911,0.00438654,0.04460221,0.03682495,0.000 25144,-0.00090056,0.00036239,-0.00005000,0.00002192,-0.00018711,0.0009 2709,0.00069998,0.00025905,-0.00013691,0.00013561,0.00003904,-0.001259 26,0.00002154,0.00012897,-0.00063867,0.00002889,-0.00003727,0.00057361 ,-0.00039747,0.00010339,-0.00003688,-0.00000060,-0.00005327,0.00006417 ,-0.00004428,0.00022246,-0.00207971,0.01026893,-0.00240188,0.00003032, -0.00018221,-0.00094998,-0.03871700,0.00457689,-0.01297637,-0.16817186 ,0.07939475,-0.02774931,0.00066557,-0.00027652,0.00036694,0.00000773,0 .00007652,0.00017261,-0.00030295,-0.00073050,0.00034350,0.21032769,-0. 00031688,0.00000764,0.00015854,0.00001360,0.00003168,0.00005467,-0.000 43939,0.00002256,0.00012729,0.00005897,-0.00008748,-0.00005874,0.00047 512,-0.00001443,-0.00009990,0.00032300,-0.00019301,0.00000880,-0.00007 536,0.00022960,0.00007550,-0.00003816,-0.00000003,0.00001556,-0.000107 18,-0.00002436,0.00012553,0.02520586,-0.03049328,0.00505522,-0.0006782 3,-0.00292167,-0.00019402,-0.00855390,0.00680748,-0.00182927,0.0782816 3,-0.07844494,0.01584813,0.00025434,-0.00058614,-0.00000934,0.00037386 ,-0.00014952,0.00048655,-0.00081583,0.00044000,0.00013789,-0.09223038, 0.10563363,-0.00029266,0.00213810,-0.00192722,-0.00001894,0.00000727,0 .00019813,0.00037018,-0.00174837,-0.00153202,-0.00005195,0.00011536,0. 00030775,-0.00004027,-0.00018578,0.00018059,0.00044486,-0.00017148,0.0 0061818,-0.00009537,0.00022449,-0.00035102,0.00006673,0.00002091,-0.00 002320,0.00016655,0.00008746,-0.00016673,-0.00136060,0.00492805,0.0049 1151,-0.00005617,-0.00038597,0.00448234,-0.01357657,0.00336810,0.00458 803,-0.03019053,0.01256412,-0.04723130,0.00037013,0.00000106,-0.000401 29,0.00015783,-0.00008059,-0.00016893,0.00009003,0.00027149,-0.0020198 9,0.04503907,-0.01883871,0.03384718,-0.00438982,-0.00224834,0.00927261 ,-0.00048935,0.00008952,0.00078787,-0.00010164,0.00096922,0.00220604,- 0.00028892,0.00012446,-0.00029430,-0.00066392,-0.00014695,0.00023053,- 0.00004515,-0.00015578,0.00044835,0.00016409,-0.00010476,-0.00003144,0 .00001631,-0.00001682,-0.00007118,0.00004904,0.00003529,-0.00000373,-0 .00281772,-0.00059729,-0.00065383,-0.00388374,-0.02731123,-0.00022765, -0.19276128,0.06503407,0.00843420,-0.04819355,0.00279091,-0.00724056,0 .00010724,0.00009087,0.00037482,-0.00257054,-0.00071994,0.00083728,-0. 00984886,0.01320991,0.00307460,-0.00121960,-0.00150002,-0.00081371,0.4 7922883,0.00053424,0.00048409,0.00034918,0.00009196,-0.00034722,-0.000 79814,-0.00069991,0.00014591,0.00126435,0.00001769,-0.00007031,-0.0002 0647,0.00003436,0.00010799,0.00008826,-0.00062958,0.00030544,0.0002373 9,0.00002838,-0.00000544,-0.00003891,0.00002275,-0.00001165,-0.0000202 9,0.00003189,0.00001502,-0.00002978,-0.00074620,-0.00342844,0.00195913 ,-0.02022313,-0.02476780,0.00119086,0.05737780,-0.08802126,-0.00738759 ,-0.00277634,0.01285145,0.00196766,0.00019668,0.00007577,-0.00005066,- 0.00076241,-0.00026189,-0.00098701,0.02629344,-0.01955313,-0.00493132, -0.00028831,-0.00053425,-0.00250539,-0.01416929,0.46335286,0.00725096, 0.00533019,-0.01290973,0.00122169,-0.00087683,-0.00214231,0.00133442,- 0.00381096,-0.00504839,0.00005883,0.00003269,0.00087891,0.00027566,0.0 0005654,0.00000833,0.00075129,0.00034768,-0.00045173,-0.00004304,-0.00 016568,-0.00006725,0.00001632,0.00006682,0.00006383,-0.00006658,-0.000 03085,-0.00003743,-0.00263560,0.00515252,-0.00365826,0.00374921,0.0027 4635,0.00779354,0.01398969,-0.00411957,-0.04864503,-0.01406774,-0.0052 5760,0.00260978,0.00010422,0.00000946,-0.00043779,0.00026622,0.0000422 8,0.00042440,0.00405551,-0.00469621,0.00444711,-0.00291624,-0.00093701 ,0.00488442,0.00749018,0.00631455,0.40338349,-0.00056961,-0.00071319,0 .00120587,-0.00005755,0.00000692,-0.00007577,-0.00020492,0.00075341,0. 00069952,0.00001899,-0.00004920,-0.00012544,0.00017830,0.00000268,-0.0 0008620,0.00008733,0.00000329,0.00003029,-0.00003343,0.00002775,0.0000 1164,-0.00000776,-0.00000808,0.00001191,0.00000081,0.00000656,-0.00000 515,0.00045215,-0.00090533,0.00061720,-0.00054633,0.00011059,-0.000844 26,-0.02795798,0.00027151,0.02465712,-0.00024393,0.00174798,0.00057011 ,-0.00003854,0.00000720,0.00003499,0.00003615,0.00001575,0.00006843,-0 .00037696,0.00052103,0.00021535,0.00030162,0.00005117,-0.00090747,-0.0 5856278,-0.02264580,0.05964068,0.07926676,0.00010737,0.00046130,-0.000 58059,0.00011182,0.00012225,0.00002760,-0.00003568,-0.00042301,-0.0003 4549,0.00003007,-0.00000632,0.00008544,0.00006135,-0.00000905,-0.00002 635,0.00023014,-0.00005784,-0.00012131,-0.00005090,-0.00002551,0.00000 892,-0.00000837,0.00000709,0.00001787,-0.00001750,-0.00000374,0.000001 92,-0.00024052,0.00079160,-0.00059347,0.00072169,-0.00171693,0.0003921 8,0.00467949,0.00508296,-0.00479301,0.00002595,-0.00118636,-0.00027512 ,-0.00002365,-0.00002357,0.00003741,-0.00031516,-0.00004734,0.00038060 ,0.00051166,-0.00011339,-0.00011231,-0.00017303,0.00006546,0.00038267, -0.02071028,-0.04827262,0.04601874,0.02501645,0.07005399,0.00019792,-0 .00004897,-0.00016406,0.00007996,0.00004961,-0.00007914,0.00008600,-0. 00004887,-0.00011130,0.00000593,0.00001007,-0.00001434,-0.00012660,-0. 00002418,0.00006483,-0.00011739,0.00003059,0.00007645,0.00006564,0.000 01386,-0.00004396,0.00001570,0.00000348,-0.00001793,0.00001664,-0.0000 0138,-0.00000316,-0.00012673,0.00030014,-0.00012634,0.00004020,-0.0002 7269,0.00003050,0.01752945,-0.00184314,-0.00656047,-0.00084528,-0.0002 7033,-0.00035475,0.00003012,0.00004251,0.00005906,-0.00004448,0.000071 19,0.00004816,0.00011886,-0.00031467,0.00000491,0.00002090,-0.00013679 ,0.00012575,0.05818562,0.04950602,-0.16507177,-0.07955898,-0.06046480, 0.19915280,-0.00170335,-0.00001616,0.00069985,-0.00011447,0.00023988,0 .00087072,-0.00026324,-0.00041922,-0.00007011,0.00008097,-0.00006444,0 .00012473,0.00024706,0.00003139,-0.00011725,0.00030396,0.00000271,-0.0 0013484,-0.00006061,-0.00002561,0.00004393,-0.00001315,0.00000551,0.00 003167,-0.00002120,-0.00000061,-0.00000424,0.00006640,0.00029187,-0.00 022710,-0.00003263,0.00006221,0.00025475,-0.03311893,-0.00099531,-0.01 915514,-0.00227873,0.00113086,-0.00011573,-0.00001863,-0.00002111,-0.0 0004131,0.00002463,-0.00007451,0.00002284,-0.00033755,0.00026824,-0.00 010997,-0.00058336,-0.00020951,0.00032988,-0.09801913,-0.03616548,-0.0 7751932,0.00525533,0.00067746,0.00147922,0.12992702,-0.00051270,0.0000 5752,0.00038693,-0.00004065,0.00035602,0.00002003,-0.00020581,-0.00000 663,0.00013725,-0.00005678,-0.00003143,0.00002412,0.00015195,-0.000052 79,-0.00005131,0.00023920,-0.00006856,-0.00008163,-0.00001868,0.000020 47,0.00000641,-0.00000777,-0.00000049,0.00001445,-0.00001150,-0.000006 27,-0.00000270,0.00028578,-0.00046842,0.00013636,-0.00014838,-0.001663 82,-0.00027298,0.00453313,0.00497803,0.00485633,0.00167905,0.00029865, -0.00016781,-0.00001769,-0.00000292,0.00008395,-0.00020387,-0.00016227 ,-0.00008562,0.00078982,0.00008050,0.00024681,0.00015339,0.00015740,-0 .00010726,-0.03501186,-0.05438643,-0.04235844,0.00140589,0.00449321,0. 00273709,0.04313692,0.07407701,0.00124599,0.00010136,-0.00032593,0.000 02982,-0.00011794,-0.00014780,0.00017614,0.00022800,-0.00010521,0.0000 4957,0.00006764,0.00001187,-0.00020574,0.00000519,-0.00000404,-0.00008 779,-0.00006686,-0.00010067,0.00000514,-0.00000557,-0.00000987,0.00000 535,0.00000441,-0.00000784,0.00000311,-0.00000590,0.00002190,0.0000403 9,0.00008998,-0.00001143,-0.00007306,0.00021571,-0.00003735,-0.0070422 7,0.00116041,0.00176891,0.00027356,-0.00042854,-0.00004268,-0.00000669 ,-0.00000121,-0.00000165,0.00005522,0.00000630,-0.00001267,-0.00002371 ,0.00019904,0.00026703,0.00008415,0.00006713,0.00006002,-0.07956470,-0 .04390895,-0.12530068,-0.00994812,-0.00392485,-0.02515991,0.09800399,0 .05462681,0.14871903,-0.00005595,-0.00106549,0.00220084,-0.00030015,-0 .00012962,-0.00029198,-0.00456964,0.00243725,0.00981580,-0.00048972,-0 .00009253,0.00076011,-0.00000474,0.00016382,0.00044412,-0.00073946,0.0 0017120,0.00023711,0.00017525,0.00012954,-0.00003036,0.00001575,0.0000 1505,-0.00007198,0.00004902,-0.00003735,-0.00000102,-0.04808780,-0.001 64203,-0.00712394,-0.19440781,-0.06226736,0.00952939,-0.00289231,0.026 87982,-0.00040339,-0.00278646,0.00065355,-0.00073029,-0.00120939,0.001 50607,-0.00073373,-0.01062469,-0.01328859,0.00333973,-0.00254695,0.000 78273,0.00084866,0.00010427,-0.00008723,0.00037650,-0.05850147,0.00186 440,-0.00222184,0.00210025,-0.01041190,0.00306769,-0.00015687,-0.01582 793,-0.00313652,0.47940738,0.00071279,0.00021226,-0.00134618,-0.000012 88,-0.00006839,0.00021935,-0.00041680,0.00043543,-0.00059695,-0.000086 67,-0.00034547,0.00080371,0.00061847,0.00030096,-0.00024774,-0.0000085 1,0.00010821,-0.00010275,-0.00002879,-0.00002224,0.00003920,-0.0000229 7,-0.00001170,0.00002157,-0.00003336,0.00001725,0.00003100,0.00388261, 0.01287636,-0.00194659,-0.05439958,-0.08520795,0.00783905,0.01979833,- 0.02581883,-0.00090296,0.00071969,-0.00352601,-0.00194913,0.00026914,- 0.00054115,0.00256252,-0.02639937,-0.01861040,0.00508604,0.00081059,-0 .00029441,0.00099308,-0.00019898,0.00008277,0.00003596,-0.00465666,-0. 18498494,-0.00020111,-0.00579954,-0.02672433,0.01093291,-0.00802549,-0 .02510873,-0.00842260,0.01344005,0.46242988,0.00142490,0.00394669,-0.0 0500738,0.00005448,-0.00004371,0.00090088,0.00753067,-0.00562214,-0.01 370032,0.00125468,0.00086850,-0.00212546,0.00076313,-0.00036276,-0.000 47320,0.00027447,-0.00006552,-0.00001075,-0.00003602,0.00018127,-0.000 07026,0.00001775,-0.00007109,0.00006418,-0.00006812,0.00003377,-0.0000 3536,-0.01403633,0.00555668,0.00251920,0.01533231,0.00437692,-0.048196 22,0.00357657,-0.00247698,0.00780245,-0.00277966,-0.00514730,-0.003612 84,-0.00289942,0.00103256,0.00476067,0.00432096,0.00473723,0.00427364, 0.00023604,-0.00003451,0.00044552,0.00010803,-0.00001736,-0.00043840,- 0.00217855,0.00050539,-0.05733707,0.00389928,0.02322130,-0.00296975,-0 .00448565,-0.01964635,-0.00044840,0.00708131,-0.00669856,0.40378582,-0 .00022617,-0.00077990,0.00069146,0.00001968,0.00005138,-0.00013099,-0. 00058667,0.00075352,0.00129617,-0.00006113,-0.00000369,-0.00008169,0.0 0007678,-0.00000591,0.00003774,0.00018494,-0.00000480,-0.00008226,-0.0 0003401,-0.00003406,0.00001082,-0.00000757,0.00000887,0.00001148,0.000 00159,-0.00000654,-0.00000598,-0.00028530,-0.00174992,0.00060692,-0.02 765361,0.00053234,0.02482432,-0.00056797,-0.00013690,-0.00084469,0.000 47545,0.00091649,0.00062661,0.00030911,-0.00006285,-0.00089727,-0.0003 9852,-0.00051289,0.00023327,0.00004354,-0.00001918,0.00005617,-0.00003 925,-0.00000653,0.00003499,0.00250176,0.00505419,0.00334250,0.00083707 ,-0.00032119,-0.00010691,0.00006422,0.00005091,-0.00002301,-0.05656444 ,0.02255495,0.05752013,0.07678050,0.00003916,-0.00041784,0.00032384,-0 .00003125,-0.00000753,-0.00008344,-0.00011014,0.00046065,0.00059946,-0 .00011019,0.00012119,-0.00002884,-0.00021721,-0.00005424,0.00011879,-0 .00007252,-0.00000793,0.00003093,0.00004931,-0.00001810,-0.00001024,0. 00000860,0.00000667,-0.00001792,0.00001751,-0.00000432,-0.00000249,-0. 00001893,-0.00114687,0.00028259,-0.00387827,0.00518285,0.00419151,-0.0 0074484,-0.00165474,-0.00036307,0.00024744,0.00077422,0.00057198,0.000 16865,0.00005969,-0.00035818,-0.00050430,-0.00008852,0.00011606,0.0003 0558,-0.00005285,-0.00038121,0.00002557,-0.00002482,-0.00003646,0.0095 3758,-0.02715266,-0.02332652,0.00026918,-0.00049266,-0.00047505,-0.000 17928,-0.00201406,-0.00018359,0.02065159,-0.04949536,-0.04782875,-0.02 479983,0.07148278,0.00008666,0.00005113,-0.00010781,0.00000560,-0.0000 1000,-0.00001446,0.00020114,0.00004518,-0.00017560,0.00008032,-0.00005 189,-0.00007946,-0.00011132,-0.00002963,0.00007513,-0.00012729,0.00002 592,0.00006596,0.00006465,-0.00001192,-0.00004496,0.00001582,-0.000003 73,-0.00001781,0.00001678,0.00000100,-0.00000369,-0.00084485,0.0003035 8,-0.00035828,0.01775895,0.00142167,-0.00694133,0.00005728,0.00027549, 0.00002304,-0.00013774,-0.00031131,-0.00012620,0.00002075,0.00013905,0 .00013456,0.00012863,0.00031624,-0.00000140,-0.00004773,-0.00007057,0. 00004956,0.00002984,-0.00004274,0.00005881,0.00275180,-0.01099860,-0.0 0292462,-0.00009508,0.00047399,0.00118903,-0.00001297,-0.00019565,-0.0 0007024,0.05600963,-0.05127597,-0.16592762,-0.07699132,0.06278878,0.20 026914,-0.00024393,0.00043267,-0.00007532,0.00008000,0.00005971,0.0001 2906,-0.00171543,0.00003580,0.00069445,-0.00011783,-0.00023157,0.00087 490,0.00029527,-0.00000729,-0.00013462,0.00023679,-0.00003397,-0.00011 701,-0.00005690,0.00002677,0.00004299,-0.00001272,-0.00000625,0.000030 94,-0.00002093,0.00000152,-0.00000316,-0.00235382,-0.00107242,-0.00009 922,-0.03333816,0.00178066,-0.01889953,-0.00002334,-0.00010192,0.00026 073,0.00004863,-0.00031036,-0.00022784,-0.00057966,0.00022682,0.000309 31,-0.00035843,-0.00025887,-0.00011310,0.00003124,0.00007110,0.0000267 4,-0.00001759,0.00002082,-0.00004376,0.00028975,0.00755733,-0.00407835 ,0.00006504,0.00013515,-0.00001342,0.00075288,-0.00036250,0.00013923,- 0.09791402,0.03728399,-0.07691379,0.00513060,-0.00065372,0.00114051,0. 12982298,0.00021192,-0.00001688,-0.00013305,0.00005505,-0.00003385,-0. 00002591,0.00054069,0.00005270,-0.00039862,0.00004754,0.00035584,-0.00 003357,-0.00023596,-0.00006401,0.00008241,-0.00016052,-0.00005062,0.00 005381,0.00001854,0.00002413,-0.00000788,0.00000795,-0.00000042,-0.000 01480,0.00001170,-0.00000695,0.00000258,-0.00161500,0.00033834,0.00017 617,-0.00380042,0.00500950,-0.00440278,0.00010572,-0.00171325,0.000270 74,-0.00029968,-0.00044410,-0.00012764,-0.00013730,0.00015572,0.000091 26,-0.00077844,0.00010262,-0.00023849,0.00020778,-0.00016904,0.0000845 3,0.00001819,-0.00000436,-0.00008428,0.01546553,-0.02554146,0.01966343 ,-0.00009575,-0.00197533,0.00020304,0.00035027,-0.00054570,0.00029408, 0.03615412,-0.05570529,0.04355556,-0.00147856,0.00454508,-0.00284020,- 0.04459357,0.07568786,0.00014867,-0.00023857,-0.00010067,0.00005210,-0 .00006273,0.00000494,0.00127975,-0.00011306,-0.00033080,0.00003673,0.0 0012251,-0.00015676,-0.00010657,0.00006453,-0.00009729,-0.00018015,-0. 00000589,-0.00000615,0.00000367,-0.00000784,-0.00000847,0.00000511,-0. 00000286,-0.00000759,0.00000328,0.00000570,0.00002128,0.00029430,0.000 42763,-0.00004713,-0.00670804,-0.00101670,0.00200744,-0.00007163,-0.00 020057,-0.00004277,0.00004769,-0.00008721,0.00000445,0.00008921,-0.000 06944,0.00006459,-0.00001959,-0.00019884,0.00026778,0.00005504,-0.0000 0907,-0.00001785,-0.00000861,0.00000248,-0.00000266,-0.00301409,0.0084 8006,-0.00046483,-0.00001525,0.00018871,-0.00007466,0.00013231,-0.0003 0652,0.00093776,-0.07896597,0.04512659,-0.12420101,-0.01012830,0.00407 177,-0.02507175,0.09707066,-0.05617052,0.14732220||-0.00210735,-0.0057 3187,0.01741046,-0.00001535,0.00000270,0.,-0.00207819,0.00599806,0.018 40137,-0.00001572,-0.00000117,-0.00001267,-0.00002012,-0.00000369,0.00 000743,-0.00002658,0.00000984,0.00000688,0.00000384,-0.00000201,-0.000 00464,0.00000357,-0.00000107,0.00000438,0.00000394,0.00000056,-0.00000 502,0.00000945,-0.00002328,0.00000987,0.00210337,-0.00595940,-0.018408 76,0.00213425,0.00569255,-0.01742098,0.00001042,0.00002336,0.00001051, -0.00000455,0.00000703,-0.00000227,-0.00000152,0.00000268,0.00000551,- 0.00000058,-0.00000227,0.00000396,-0.00000400,-0.00000781,-0.00000257, 0.00001559,-0.00002696,-0.00000893,-0.00000318,-0.00000505,-0.00000045 ,-0.00000604,0.00000497,0.00000917,-0.00000203,0.00002112,-0.00001603, -0.00000200,0.00000427,0.00000228,0.00000277,-0.00000254,0.00001049||| @ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:43:28 2017.