Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8492. 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 1.28257 0.73362 -0.00019 C 0.13845 1.43034 -0.00018 C 0.13845 -1.43034 0.00017 C 1.28257 -0.73362 0.00017 H 2.24004 1.24939 -0.00041 H 0.15762 2.51886 -0.00036 H 0.15762 -2.51886 0.00034 H 2.24004 -1.24939 0.00038 C -1.22551 -0.78025 -0.00026 H -1.78578 -1.1528 0.86919 H -1.78491 -1.15224 -0.87053 C -1.22551 0.78025 0.00028 H -1.78489 1.15224 0.87056 H -1.7858 1.1528 -0.86916 C -0.25883 -0.65699 -2.02217 H 0.53455 -1.38628 -1.98166 C -0.25884 0.67313 -2.02221 H 0.53452 1.40243 -1.98175 O -1.55403 1.15903 -2.15171 O -1.55399 -1.14292 -2.15175 C -2.37721 0.00804 -1.96004 H -2.77491 0.008 -0.93021 H -3.18945 0.00804 -2.69205 Add virtual bond connecting atoms O19 and H14 Dist= 2.46D+00. Add virtual bond connecting atoms O20 and H11 Dist= 2.46D+00. The following ModRedundant input section has been read: B 3 15 F B 2 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 estimate D2E/DX2 ! ! R2 R(1,4) 1.4672 estimate D2E/DX2 ! ! R3 R(1,5) 1.0876 estimate D2E/DX2 ! ! R4 R(2,6) 1.0887 estimate D2E/DX2 ! ! R5 R(2,12) 1.511 estimate D2E/DX2 ! ! R6 R(2,17) 2.1954 Frozen ! ! R7 R(3,4) 1.3396 estimate D2E/DX2 ! ! R8 R(3,7) 1.0887 estimate D2E/DX2 ! ! R9 R(3,9) 1.511 estimate D2E/DX2 ! ! R10 R(3,15) 2.2013 Frozen ! ! R11 R(4,8) 1.0876 estimate D2E/DX2 ! ! R12 R(9,10) 1.0994 estimate D2E/DX2 ! ! R13 R(9,11) 1.0994 estimate D2E/DX2 ! ! R14 R(9,12) 1.5605 estimate D2E/DX2 ! ! R15 R(11,20) 1.3019 estimate D2E/DX2 ! ! R16 R(12,13) 1.0994 estimate D2E/DX2 ! ! R17 R(12,14) 1.0994 estimate D2E/DX2 ! ! R18 R(14,19) 1.3033 estimate D2E/DX2 ! ! R19 R(15,16) 1.0784 estimate D2E/DX2 ! ! R20 R(15,17) 1.3301 estimate D2E/DX2 ! ! R21 R(15,20) 1.3894 estimate D2E/DX2 ! ! R22 R(17,18) 1.0784 estimate D2E/DX2 ! ! R23 R(17,19) 1.3894 estimate D2E/DX2 ! ! R24 R(19,21) 1.428 estimate D2E/DX2 ! ! R25 R(20,21) 1.428 estimate D2E/DX2 ! ! R26 R(21,22) 1.104 estimate D2E/DX2 ! ! R27 R(21,23) 1.0934 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.3397 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.3499 estimate D2E/DX2 ! ! A3 A(4,1,5) 118.3104 estimate D2E/DX2 ! ! A4 A(1,2,6) 120.3309 estimate D2E/DX2 ! ! A5 A(1,2,12) 123.1769 estimate D2E/DX2 ! ! A6 A(6,2,12) 116.4922 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.3308 estimate D2E/DX2 ! ! A8 A(4,3,9) 123.1769 estimate D2E/DX2 ! ! A9 A(7,3,9) 116.4923 estimate D2E/DX2 ! ! A10 A(1,4,3) 121.3397 estimate D2E/DX2 ! ! A11 A(1,4,8) 118.3104 estimate D2E/DX2 ! ! A12 A(3,4,8) 120.3499 estimate D2E/DX2 ! ! A13 A(3,9,10) 108.3011 estimate D2E/DX2 ! ! A14 A(3,9,11) 108.2982 estimate D2E/DX2 ! ! A15 A(3,9,12) 115.4834 estimate D2E/DX2 ! ! A16 A(10,9,11) 104.6 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.7915 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.7938 estimate D2E/DX2 ! ! A19 A(9,11,20) 133.3418 estimate D2E/DX2 ! ! A20 A(2,12,9) 115.4833 estimate D2E/DX2 ! ! A21 A(2,12,13) 108.2982 estimate D2E/DX2 ! ! A22 A(2,12,14) 108.3012 estimate D2E/DX2 ! ! A23 A(9,12,13) 109.7937 estimate D2E/DX2 ! ! A24 A(9,12,14) 109.7916 estimate D2E/DX2 ! ! A25 A(13,12,14) 104.6 estimate D2E/DX2 ! ! A26 A(12,14,19) 133.5689 estimate D2E/DX2 ! ! A27 A(16,15,17) 132.5534 estimate D2E/DX2 ! ! A28 A(16,15,20) 116.9229 estimate D2E/DX2 ! ! A29 A(17,15,20) 110.4711 estimate D2E/DX2 ! ! A30 A(15,17,18) 132.5535 estimate D2E/DX2 ! ! A31 A(15,17,19) 110.4712 estimate D2E/DX2 ! ! A32 A(18,17,19) 116.9228 estimate D2E/DX2 ! ! A33 A(14,19,17) 94.1502 estimate D2E/DX2 ! ! A34 A(14,19,21) 76.2054 estimate D2E/DX2 ! ! A35 A(17,19,21) 104.0628 estimate D2E/DX2 ! ! A36 A(11,20,15) 94.3617 estimate D2E/DX2 ! ! A37 A(11,20,21) 76.7854 estimate D2E/DX2 ! ! A38 A(15,20,21) 104.0625 estimate D2E/DX2 ! ! A39 A(19,21,20) 107.4162 estimate D2E/DX2 ! ! A40 A(19,21,22) 109.4454 estimate D2E/DX2 ! ! A41 A(19,21,23) 109.7769 estimate D2E/DX2 ! ! A42 A(20,21,22) 109.4444 estimate D2E/DX2 ! ! A43 A(20,21,23) 109.7774 estimate D2E/DX2 ! ! A44 A(22,21,23) 110.9104 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9948 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 0.0039 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.0021 estimate D2E/DX2 ! ! D4 D(5,1,2,12) -179.9931 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0173 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -179.9859 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9856 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.0111 estimate D2E/DX2 ! ! D9 D(1,2,12,9) -0.0411 estimate D2E/DX2 ! ! D10 D(1,2,12,13) 123.5127 estimate D2E/DX2 ! ! D11 D(1,2,12,14) -123.5945 estimate D2E/DX2 ! ! D12 D(6,2,12,9) 179.9676 estimate D2E/DX2 ! ! D13 D(6,2,12,13) -56.4786 estimate D2E/DX2 ! ! D14 D(6,2,12,14) 56.4143 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.9943 estimate D2E/DX2 ! ! D16 D(7,3,4,8) -0.0024 estimate D2E/DX2 ! ! D17 D(9,3,4,1) 0.0034 estimate D2E/DX2 ! ! D18 D(9,3,4,8) -179.9933 estimate D2E/DX2 ! ! D19 D(4,3,9,10) -123.5937 estimate D2E/DX2 ! ! D20 D(4,3,9,11) 123.5135 estimate D2E/DX2 ! ! D21 D(4,3,9,12) -0.0406 estimate D2E/DX2 ! ! D22 D(7,3,9,10) 56.415 estimate D2E/DX2 ! ! D23 D(7,3,9,11) -56.4778 estimate D2E/DX2 ! ! D24 D(7,3,9,12) 179.9682 estimate D2E/DX2 ! ! D25 D(3,9,11,20) -57.3787 estimate D2E/DX2 ! ! D26 D(10,9,11,20) -172.7134 estimate D2E/DX2 ! ! D27 D(12,9,11,20) 69.5366 estimate D2E/DX2 ! ! D28 D(3,9,12,2) 0.0563 estimate D2E/DX2 ! ! D29 D(3,9,12,13) -122.7073 estimate D2E/DX2 ! ! D30 D(3,9,12,14) 122.8221 estimate D2E/DX2 ! ! D31 D(10,9,12,2) 122.8219 estimate D2E/DX2 ! ! D32 D(10,9,12,13) 0.0584 estimate D2E/DX2 ! ! D33 D(10,9,12,14) -114.4123 estimate D2E/DX2 ! ! D34 D(11,9,12,2) -122.7075 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 114.529 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 0.0583 estimate D2E/DX2 ! ! D37 D(9,11,20,15) 7.6641 estimate D2E/DX2 ! ! D38 D(9,11,20,21) -95.7746 estimate D2E/DX2 ! ! D39 D(2,12,14,19) 56.5376 estimate D2E/DX2 ! ! D40 D(9,12,14,19) -70.3781 estimate D2E/DX2 ! ! D41 D(13,12,14,19) 171.8703 estimate D2E/DX2 ! ! D42 D(12,14,19,17) -7.0437 estimate D2E/DX2 ! ! D43 D(12,14,19,21) 96.4327 estimate D2E/DX2 ! ! D44 D(16,15,17,18) 0.0001 estimate D2E/DX2 ! ! D45 D(16,15,17,19) 177.2118 estimate D2E/DX2 ! ! D46 D(20,15,17,18) -177.2066 estimate D2E/DX2 ! ! D47 D(20,15,17,19) 0.005 estimate D2E/DX2 ! ! D48 D(16,15,20,11) 93.4981 estimate D2E/DX2 ! ! D49 D(16,15,20,21) 170.951 estimate D2E/DX2 ! ! D50 D(17,15,20,11) -88.8094 estimate D2E/DX2 ! ! D51 D(17,15,20,21) -11.3564 estimate D2E/DX2 ! ! D52 D(15,17,19,14) 88.1529 estimate D2E/DX2 ! ! D53 D(15,17,19,21) 11.3487 estimate D2E/DX2 ! ! D54 D(18,17,19,14) -94.1505 estimate D2E/DX2 ! ! D55 D(18,17,19,21) -170.9547 estimate D2E/DX2 ! ! D56 D(14,19,21,20) -109.03 estimate D2E/DX2 ! ! D57 D(14,19,21,22) 9.7036 estimate D2E/DX2 ! ! D58 D(14,19,21,23) 131.6527 estimate D2E/DX2 ! ! D59 D(17,19,21,20) -18.1521 estimate D2E/DX2 ! ! D60 D(17,19,21,22) 100.5815 estimate D2E/DX2 ! ! D61 D(17,19,21,23) -137.4694 estimate D2E/DX2 ! ! D62 D(11,20,21,19) 109.3993 estimate D2E/DX2 ! ! D63 D(11,20,21,22) -9.335 estimate D2E/DX2 ! ! D64 D(11,20,21,23) -131.2838 estimate D2E/DX2 ! ! D65 D(15,20,21,19) 18.1549 estimate D2E/DX2 ! ! D66 D(15,20,21,22) -100.5793 estimate D2E/DX2 ! ! D67 D(15,20,21,23) 137.4719 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 1.282567 0.733620 -0.000186 2 6 0 0.138450 1.430340 -0.000175 3 6 0 0.138450 -1.430340 0.000169 4 6 0 1.282567 -0.733619 0.000168 5 1 0 2.240041 1.249391 -0.000411 6 1 0 0.157618 2.518859 -0.000356 7 1 0 0.157619 -2.518859 0.000341 8 1 0 2.240042 -1.249390 0.000378 9 6 0 -1.225513 -0.780248 -0.000261 10 1 0 -1.785775 -1.152799 0.869193 11 1 0 -1.784905 -1.152239 -0.870525 12 6 0 -1.225514 0.780248 0.000282 13 1 0 -1.784886 1.152236 0.870559 14 1 0 -1.785796 1.152801 -0.869159 15 6 0 -0.258829 -0.656990 -2.022166 16 1 0 0.534546 -1.386277 -1.981659 17 6 0 -0.258842 0.673125 -2.022209 18 1 0 0.534517 1.402432 -1.981751 19 8 0 -1.554033 1.159026 -2.151715 20 8 0 -1.553994 -1.142920 -2.151753 21 6 0 -2.377213 0.008038 -1.960043 22 1 0 -2.774912 0.008003 -0.930207 23 1 0 -3.189451 0.008043 -2.692049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339561 0.000000 3 C 2.447800 2.860680 0.000000 4 C 1.467239 2.447799 1.339561 0.000000 5 H 1.087555 2.109367 3.405531 2.202064 0.000000 6 H 2.110116 1.088688 3.949246 3.441529 2.438859 7 H 3.441530 3.949246 1.088688 2.110116 4.305368 8 H 2.202064 3.405531 2.109368 1.087556 2.498781 9 C 2.929550 2.597517 1.510965 2.508513 4.016155 10 H 3.705283 3.336323 2.129524 3.216464 4.768010 11 H 3.704502 3.335644 2.129494 3.216012 4.767087 12 C 2.508514 1.510966 2.597517 2.929550 3.497166 13 H 3.216007 2.129493 3.335641 3.704497 4.119231 14 H 3.216470 2.129527 3.336326 3.705288 4.119638 15 C 2.897947 2.933125 2.201304 2.543935 3.737129 16 H 2.996620 3.466482 2.021503 2.216559 3.712250 17 C 2.543261 2.195412 2.944897 2.906007 3.265603 18 H 2.221146 2.020963 3.479867 3.008371 2.618767 19 O 3.585575 2.750860 3.768278 4.032246 4.362484 20 O 4.024515 3.757036 2.752770 3.583904 4.974547 21 C 4.214439 3.491788 3.498560 4.217401 5.167218 22 H 4.225469 3.372785 3.379661 4.228325 5.249316 23 H 5.269870 4.510436 4.515740 5.272290 6.185890 6 7 8 9 10 6 H 0.000000 7 H 5.037718 0.000000 8 H 4.305368 2.438860 0.000000 9 C 3.577312 2.221671 3.497165 0.000000 10 H 4.244286 2.529388 4.119632 1.099381 0.000000 11 H 4.243530 2.529715 4.119236 1.099389 1.739718 12 C 2.221671 3.577312 4.016156 1.560496 2.192161 13 H 2.529718 4.243530 4.767082 2.192195 2.305036 14 H 2.529386 4.244288 4.768017 2.192163 2.887500 15 C 3.787764 2.780381 3.268941 2.244498 3.307166 16 H 4.395193 2.313686 2.618382 2.718643 3.683172 17 C 2.769126 3.801699 3.745843 2.671146 3.745094 18 H 2.305295 4.409905 3.724220 3.433381 4.476700 19 O 3.067122 4.592160 4.982668 2.915041 3.811053 20 O 4.578946 3.074790 4.363222 2.206433 3.029841 21 C 4.070622 4.080893 5.171404 2.405941 3.114790 22 H 3.970988 3.981292 5.253264 1.971491 2.358748 23 H 4.975166 4.983681 6.189482 3.424059 4.000038 11 12 13 14 15 11 H 0.000000 12 C 2.192197 0.000000 13 H 2.888248 1.099388 0.000000 14 H 2.305041 1.099381 1.739718 0.000000 15 C 1.974958 2.662786 3.737647 2.633704 0.000000 16 H 2.582488 3.423409 4.467545 3.615046 1.078399 17 C 2.643331 2.244193 3.305520 1.972613 1.330115 18 H 3.625036 2.722734 3.684820 2.585349 2.207317 19 O 2.652677 2.209635 3.031085 1.303343 2.234334 20 O 1.301903 2.904777 3.802028 2.639908 1.389379 21 C 1.698270 2.401165 3.110040 1.688278 2.221187 22 H 1.526381 1.965402 2.352058 1.514146 2.822280 23 H 2.576228 3.420818 3.996768 2.569756 3.078889 16 17 18 19 20 16 H 0.000000 17 C 2.207316 0.000000 18 H 2.788709 1.078399 0.000000 19 O 3.296915 1.389385 2.109544 0.000000 20 O 2.109539 2.234328 3.296907 2.301946 0.000000 21 C 3.228455 2.221194 3.228464 1.427983 1.427987 22 H 3.741935 2.822315 3.741991 2.075447 2.075437 23 H 4.039423 3.078878 4.039404 2.071549 2.071559 21 22 23 21 C 0.000000 22 H 1.103960 0.000000 23 H 1.093418 1.809953 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 2.059416 0.741491 -0.310998 2 6 0 1.127848 1.430695 0.361016 3 6 0 1.142284 -1.429923 0.348970 4 6 0 2.066924 -0.725716 -0.317032 5 1 0 2.833420 1.263528 -0.868825 6 1 0 1.137874 2.519316 0.354350 7 1 0 1.163352 -2.518293 0.333212 8 1 0 2.846317 -1.235199 -0.878950 9 6 0 0.032352 -0.788787 1.148976 10 1 0 0.088133 -1.165512 2.180288 11 1 0 -0.928461 -1.163928 0.768498 12 6 0 0.024903 0.771675 1.156140 13 1 0 0.078183 1.139478 2.190807 14 1 0 -0.939855 1.141055 0.780057 15 6 0 -0.366393 -0.658011 -1.055944 16 1 0 0.304508 -1.382105 -1.490138 17 6 0 -0.373048 0.672075 -1.050240 18 1 0 0.290553 1.406544 -1.478181 19 8 0 -1.501853 1.149550 -0.395864 20 8 0 -1.490388 -1.152346 -0.405834 21 6 0 -2.051808 -0.006922 0.236005 22 1 0 -1.772226 -0.010167 1.303971 23 1 0 -3.138735 -0.011814 0.117133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0808585 1.3269238 1.1289456 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 400.0190636748 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) = 0.264091910711 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.30226 -1.13614 -1.08568 -1.01584 -0.96648 Alpha occ. eigenvalues -- -0.93980 -0.88928 -0.82002 -0.79945 -0.76595 Alpha occ. eigenvalues -- -0.71105 -0.66393 -0.63167 -0.61548 -0.58988 Alpha occ. eigenvalues -- -0.58529 -0.54435 -0.53054 -0.51519 -0.51473 Alpha occ. eigenvalues -- -0.50765 -0.49822 -0.45482 -0.43066 -0.42716 Alpha occ. eigenvalues -- -0.40684 -0.40003 -0.36093 -0.31347 -0.31144 Alpha virt. eigenvalues -- 0.02223 0.03073 0.04697 0.06887 0.08461 Alpha virt. eigenvalues -- 0.09781 0.14557 0.15178 0.15369 0.16841 Alpha virt. eigenvalues -- 0.17272 0.17557 0.17884 0.18358 0.20397 Alpha virt. eigenvalues -- 0.20453 0.20912 0.21524 0.21817 0.22258 Alpha virt. eigenvalues -- 0.23176 0.23333 0.23584 0.24129 0.25443 Alpha virt. eigenvalues -- 0.25770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.218016 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.068037 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.068449 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217469 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859541 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872630 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872611 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859560 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.402276 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866963 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.758508 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.402562 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.866940 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.758612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.022980 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.792405 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.023191 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792541 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.358111 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.357462 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.869541 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.832789 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858805 Mulliken charges: 1 1 C -0.218016 2 C -0.068037 3 C -0.068449 4 C -0.217469 5 H 0.140459 6 H 0.127370 7 H 0.127389 8 H 0.140440 9 C -0.402276 10 H 0.133037 11 H 0.241492 12 C -0.402562 13 H 0.133060 14 H 0.241388 15 C -0.022980 16 H 0.207595 17 C -0.023191 18 H 0.207459 19 O -0.358111 20 O -0.357462 21 C 0.130459 22 H 0.167211 23 H 0.141195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077556 2 C 0.059333 3 C 0.058940 4 C -0.077029 9 C -0.027748 12 C -0.028114 15 C 0.184615 17 C 0.184267 19 O -0.358111 20 O -0.357462 21 C 0.438865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7303 Y= -0.0059 Z= 0.2668 Tot= 0.7775 N-N= 4.000190636748D+02 E-N=-7.219297213711D+02 KE=-3.811176138444D+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 0.023650119 -0.019921160 0.019533939 2 6 -0.014958684 0.003533829 0.026216977 3 6 -0.015080638 -0.003528225 0.026001771 4 6 0.023506811 0.019863315 0.019396982 5 1 0.002109073 -0.003385076 0.000968739 6 1 -0.003883534 0.001290293 0.002050596 7 1 -0.003888539 -0.001245914 0.001959459 8 1 0.002112413 0.003380510 0.000961274 9 6 0.040971920 0.005648051 0.123215367 10 1 -0.000498329 -0.000021962 0.006361856 11 1 -0.028098632 -0.059856989 0.086532959 12 6 0.041246867 -0.005937261 0.123510498 13 1 -0.000493724 0.000017472 0.006384275 14 1 -0.027567213 0.059806973 0.087874098 15 6 0.052585917 -0.025402967 -0.068829680 16 1 -0.003342870 -0.005699165 -0.022426511 17 6 0.052754794 0.025470350 -0.068596525 18 1 -0.003351844 0.005806477 -0.022454143 19 8 -0.001821066 0.035585927 -0.117699411 20 8 -0.001942099 -0.034371933 -0.118174276 21 6 -0.099010873 -0.000754116 -0.099180327 22 1 -0.035858258 -0.000290555 -0.004602371 23 1 0.000858387 0.000012123 -0.009005548 ------------------------------------------------------------------- Cartesian Forces: Max 0.123510498 RMS 0.043596350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.177062702 RMS 0.032569992 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 --- 0.01097 0.01251 0.01263 0.01358 0.01568 Eigenvalues --- 0.01632 0.01976 0.02018 0.02278 0.02344 Eigenvalues --- 0.02383 0.02642 0.03183 0.03544 0.04648 Eigenvalues --- 0.05441 0.06281 0.06487 0.07418 0.07643 Eigenvalues --- 0.07863 0.08384 0.09366 0.10062 0.11271 Eigenvalues --- 0.11654 0.15972 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18243 0.18343 0.18866 Eigenvalues --- 0.20150 0.20729 0.22000 0.23879 0.29127 Eigenvalues --- 0.30562 0.30797 0.32401 0.33248 0.33750 Eigenvalues --- 0.33751 0.34421 0.34955 0.34965 0.34965 Eigenvalues --- 0.35097 0.35097 0.36141 0.36188 0.36188 Eigenvalues --- 0.37765 0.42628 0.46088 0.54314 0.54888 Eigenvalues --- 0.561351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.67000777D-01 EMin= 1.09670034D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.04915515 RMS(Int)= 0.00087632 Iteration 2 RMS(Cart)= 0.00094563 RMS(Int)= 0.00023301 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00023301 Iteration 1 RMS(Cart)= 0.00002236 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53140 0.01990 0.00000 0.01006 0.01006 2.54147 R2 2.77268 -0.02725 0.00000 -0.02026 -0.02025 2.75243 R3 2.05518 0.00025 0.00000 0.00018 0.00018 2.05536 R4 2.05732 0.00122 0.00000 0.00088 0.00088 2.05820 R5 2.85531 -0.01898 0.00000 -0.01517 -0.01514 2.84018 R6 4.14873 0.09286 0.00000 0.00000 0.00000 4.14873 R7 2.53140 0.01985 0.00000 0.01003 0.01004 2.54144 R8 2.05732 0.00118 0.00000 0.00084 0.00084 2.05817 R9 2.85531 -0.01916 0.00000 -0.01527 -0.01523 2.84007 R10 4.15986 0.09228 0.00000 0.00000 0.00000 4.15986 R11 2.05518 0.00026 0.00000 0.00018 0.00018 2.05537 R12 2.07753 0.00529 0.00000 0.00387 0.00387 2.08140 R13 2.07754 0.10707 0.00000 0.07512 0.07525 2.15279 R14 2.94891 0.02143 0.00000 0.01645 0.01656 2.96547 R15 2.46024 0.17706 0.00000 0.16915 0.16926 2.62950 R16 2.07754 0.00531 0.00000 0.00388 0.00388 2.08143 R17 2.07753 0.10584 0.00000 0.07409 0.07423 2.15176 R18 2.46296 0.17688 0.00000 0.16899 0.16910 2.63206 R19 2.03788 0.00055 0.00000 0.00039 0.00039 2.03827 R20 2.51355 0.06911 0.00000 0.03782 0.03779 2.55135 R21 2.62555 0.06285 0.00000 0.03882 0.03879 2.66433 R22 2.03788 0.00062 0.00000 0.00043 0.00043 2.03831 R23 2.62556 0.06316 0.00000 0.03904 0.03901 2.66457 R24 2.69850 0.06264 0.00000 0.03995 0.03988 2.73837 R25 2.69850 0.06147 0.00000 0.03915 0.03907 2.73758 R26 2.08618 0.00862 0.00000 0.00636 0.00636 2.09254 R27 2.06626 0.00539 0.00000 0.00390 0.00390 2.07016 A1 2.11778 -0.00921 0.00000 -0.00887 -0.00889 2.10889 A2 2.10050 0.00869 0.00000 0.00867 0.00866 2.10917 A3 2.06491 0.00051 0.00000 0.00020 0.00019 2.06510 A4 2.10017 -0.00547 0.00000 -0.00519 -0.00521 2.09496 A5 2.14984 0.01897 0.00000 0.01869 0.01864 2.16849 A6 2.03317 -0.01350 0.00000 -0.01351 -0.01353 2.01964 A7 2.10017 -0.00557 0.00000 -0.00527 -0.00530 2.09487 A8 2.14984 0.01919 0.00000 0.01888 0.01883 2.16867 A9 2.03317 -0.01361 0.00000 -0.01360 -0.01362 2.01955 A10 2.11778 -0.00909 0.00000 -0.00878 -0.00879 2.10898 A11 2.06491 0.00046 0.00000 0.00016 0.00015 2.06505 A12 2.10050 0.00864 0.00000 0.00862 0.00861 2.10912 A13 1.89021 0.00814 0.00000 0.01157 0.01170 1.90191 A14 1.89016 -0.01328 0.00000 -0.02458 -0.02474 1.86542 A15 2.01557 -0.01011 0.00000 -0.01013 -0.01024 2.00533 A16 1.82561 0.00547 0.00000 0.01002 0.00988 1.83550 A17 1.91622 0.00533 0.00000 0.00696 0.00684 1.92306 A18 1.91626 0.00581 0.00000 0.00788 0.00792 1.92419 A19 2.32725 -0.01619 0.00000 -0.02357 -0.02272 2.30454 A20 2.01556 -0.00974 0.00000 -0.00979 -0.00991 2.00565 A21 1.89016 0.00802 0.00000 0.01153 0.01167 1.90183 A22 1.89021 -0.01295 0.00000 -0.02422 -0.02438 1.86583 A23 1.91626 0.00550 0.00000 0.00722 0.00710 1.92336 A24 1.91623 0.00502 0.00000 0.00700 0.00706 1.92328 A25 1.82561 0.00549 0.00000 0.00994 0.00980 1.83542 A26 2.33122 -0.01618 0.00000 -0.02378 -0.02293 2.30829 A27 2.31349 0.01292 0.00000 0.01186 0.01190 2.32539 A28 2.04069 -0.00315 0.00000 -0.00474 -0.00471 2.03598 A29 1.92808 -0.01030 0.00000 -0.00794 -0.00818 1.91991 A30 2.31350 0.01302 0.00000 0.01195 0.01199 2.32548 A31 1.92809 -0.01037 0.00000 -0.00798 -0.00823 1.91986 A32 2.04069 -0.00318 0.00000 -0.00480 -0.00477 2.03592 A33 1.64323 -0.00671 0.00000 -0.01457 -0.01529 1.62794 A34 1.33003 0.03035 0.00000 0.04436 0.04488 1.37491 A35 1.81624 0.02724 0.00000 0.02683 0.02696 1.84319 A36 1.64692 -0.00703 0.00000 -0.01492 -0.01562 1.63130 A37 1.34016 0.02919 0.00000 0.04306 0.04359 1.38375 A38 1.81623 0.02763 0.00000 0.02712 0.02724 1.84348 A39 1.87477 -0.02361 0.00000 -0.02370 -0.02426 1.85051 A40 1.91018 -0.00040 0.00000 -0.00170 -0.00156 1.90862 A41 1.91597 0.01848 0.00000 0.02066 0.02076 1.93673 A42 1.91016 -0.00068 0.00000 -0.00205 -0.00190 1.90827 A43 1.91598 0.01839 0.00000 0.02054 0.02065 1.93663 A44 1.93575 -0.01254 0.00000 -0.01408 -0.01412 1.92163 D1 3.14150 0.00391 0.00000 0.00638 0.00616 -3.13552 D2 0.00007 0.01365 0.00000 0.02167 0.02148 0.02155 D3 -0.00004 -0.00143 0.00000 -0.00236 -0.00246 -0.00249 D4 -3.14147 0.00832 0.00000 0.01292 0.01286 -3.12861 D5 0.00030 0.00002 0.00000 0.00006 0.00006 0.00037 D6 -3.14135 -0.00521 0.00000 -0.00855 -0.00839 3.13345 D7 -3.14134 0.00525 0.00000 0.00863 0.00847 -3.13287 D8 0.00019 0.00003 0.00000 0.00002 0.00002 0.00021 D9 -0.00072 -0.01303 0.00000 -0.02072 -0.02056 -0.02128 D10 2.15570 -0.00639 0.00000 -0.00906 -0.00908 2.14662 D11 -2.15713 -0.00244 0.00000 -0.00380 -0.00421 -2.16134 D12 3.14103 -0.00363 0.00000 -0.00599 -0.00584 3.13518 D13 -0.98574 0.00301 0.00000 0.00568 0.00563 -0.98010 D14 0.98462 0.00695 0.00000 0.01094 0.01051 0.99512 D15 3.14149 -0.00389 0.00000 -0.00648 -0.00626 3.13524 D16 -0.00004 0.00144 0.00000 0.00231 0.00241 0.00237 D17 0.00006 -0.01355 0.00000 -0.02154 -0.02135 -0.02129 D18 -3.14148 -0.00822 0.00000 -0.01275 -0.01268 3.12903 D19 -2.15712 0.00646 0.00000 0.00905 0.00907 -2.14805 D20 2.15572 0.00264 0.00000 0.00386 0.00427 2.15999 D21 -0.00071 0.01271 0.00000 0.02015 0.01999 0.01928 D22 0.98463 -0.00286 0.00000 -0.00548 -0.00543 0.97919 D23 -0.98572 -0.00668 0.00000 -0.01067 -0.01023 -0.99596 D24 3.14104 0.00339 0.00000 0.00563 0.00548 -3.13667 D25 -1.00145 0.00743 0.00000 0.01157 0.01163 -0.98982 D26 -3.01442 0.00134 0.00000 0.00438 0.00459 -3.00983 D27 1.21364 -0.01066 0.00000 -0.01301 -0.01288 1.20076 D28 0.00098 0.00019 0.00000 0.00036 0.00036 0.00135 D29 -2.14165 -0.00770 0.00000 -0.01354 -0.01350 -2.15515 D30 2.14365 -0.02018 0.00000 -0.03343 -0.03343 2.11022 D31 2.14365 0.00784 0.00000 0.01386 0.01381 2.15746 D32 0.00102 -0.00005 0.00000 -0.00005 -0.00005 0.00097 D33 -1.99687 -0.01253 0.00000 -0.01994 -0.01998 -2.01685 D34 -2.14165 0.02063 0.00000 0.03419 0.03420 -2.10745 D35 1.99891 0.01274 0.00000 0.02029 0.02033 2.01924 D36 0.00102 0.00026 0.00000 0.00039 0.00040 0.00142 D37 0.13376 0.02246 0.00000 0.02345 0.02313 0.15690 D38 -1.67158 -0.00815 0.00000 -0.00871 -0.00859 -1.68017 D39 0.98677 -0.00695 0.00000 -0.01090 -0.01095 0.97581 D40 -1.22833 0.01098 0.00000 0.01361 0.01347 -1.21486 D41 2.99970 -0.00086 0.00000 -0.00362 -0.00383 2.99587 D42 -0.12294 -0.02254 0.00000 -0.02396 -0.02364 -0.14658 D43 1.68307 0.00757 0.00000 0.00780 0.00768 1.69075 D44 0.00000 0.00017 0.00000 0.00026 0.00026 0.00027 D45 3.09293 -0.01434 0.00000 -0.02194 -0.02190 3.07102 D46 -3.09284 0.01452 0.00000 0.02210 0.02208 -3.07076 D47 0.00009 0.00001 0.00000 -0.00010 -0.00009 0.00000 D48 1.63185 -0.00296 0.00000 -0.00323 -0.00326 1.62859 D49 2.98366 0.02607 0.00000 0.03821 0.03829 3.02195 D50 -1.55002 -0.01427 0.00000 -0.02073 -0.02049 -1.57051 D51 -0.19821 0.01476 0.00000 0.02071 0.02106 -0.17715 D52 1.53856 0.01523 0.00000 0.02203 0.02180 1.56035 D53 0.19807 -0.01488 0.00000 -0.02064 -0.02099 0.17709 D54 -1.64324 0.00379 0.00000 0.00423 0.00428 -1.63896 D55 -2.98372 -0.02632 0.00000 -0.03843 -0.03850 -3.02222 D56 -1.90293 0.03444 0.00000 0.04904 0.04833 -1.85461 D57 0.16936 0.01983 0.00000 0.03203 0.03163 0.20099 D58 2.29777 0.01585 0.00000 0.02669 0.02640 2.32417 D59 -0.31681 0.02824 0.00000 0.03807 0.03804 -0.27878 D60 1.75548 0.01363 0.00000 0.02106 0.02134 1.77682 D61 -2.39929 0.00965 0.00000 0.01573 0.01611 -2.38319 D62 1.90938 -0.03479 0.00000 -0.04950 -0.04880 1.86058 D63 -0.16293 -0.02036 0.00000 -0.03272 -0.03233 -0.19525 D64 -2.29133 -0.01614 0.00000 -0.02709 -0.02679 -2.31813 D65 0.31686 -0.02819 0.00000 -0.03809 -0.03806 0.27881 D66 -1.75544 -0.01376 0.00000 -0.02130 -0.02159 -1.77703 D67 2.39934 -0.00954 0.00000 -0.01567 -0.01605 2.38328 Item Value Threshold Converged? Maximum Force 0.170676 0.000450 NO RMS Force 0.030665 0.000300 NO Maximum Displacement 0.235361 0.001800 NO RMS Displacement 0.049273 0.001200 NO Predicted change in Energy=-1.074928D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294974 0.728337 -0.011878 2 6 0 0.140551 1.417741 0.015500 3 6 0 0.140262 -1.417388 0.015695 4 6 0 1.294791 -0.728184 -0.011559 5 1 0 2.252000 1.244212 -0.042810 6 1 0 0.155710 2.506769 0.009175 7 1 0 0.155339 -2.506401 0.009581 8 1 0 2.251720 -1.244271 -0.042062 9 6 0 -1.221622 -0.784467 0.073984 10 1 0 -1.755698 -1.164896 0.958960 11 1 0 -1.807883 -1.178102 -0.819968 12 6 0 -1.221332 0.784793 0.074886 13 1 0 -1.754357 1.164721 0.960729 14 1 0 -1.808625 1.178516 -0.817648 15 6 0 -0.238530 -0.667052 -2.018820 16 1 0 0.545975 -1.405943 -1.974338 17 6 0 -0.238463 0.683062 -2.018322 18 1 0 0.546075 1.421934 -1.973505 19 8 0 -1.552671 1.165444 -2.186693 20 8 0 -1.552647 -1.149202 -2.187526 21 6 0 -2.413438 0.007799 -2.049630 22 1 0 -2.869734 0.007134 -1.040688 23 1 0 -3.195642 0.007929 -2.816597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344886 0.000000 3 C 2.436854 2.835130 0.000000 4 C 1.456522 2.436801 1.344872 0.000000 5 H 1.087650 2.119370 3.398084 2.192618 0.000000 6 H 2.112152 1.089151 3.924193 3.429702 2.447690 7 H 3.429688 3.924175 1.089135 2.112074 4.297189 8 H 2.192591 3.398037 2.119330 1.087653 2.488483 9 C 2.937551 2.590108 1.502903 2.518496 4.024330 10 H 3.719336 3.340044 2.132643 3.230806 4.782154 11 H 3.730314 3.351537 2.133274 3.237674 4.791057 12 C 2.518435 1.502956 2.589797 2.937252 3.505561 13 H 3.230296 2.132640 3.339156 3.718298 4.130897 14 H 3.237940 2.133226 3.351319 3.730479 4.134413 15 C 2.885578 2.937435 2.201304 2.526640 3.709486 16 H 2.994562 3.478076 2.031000 2.207393 3.696572 17 C 2.525727 2.195412 2.948313 2.893023 3.227994 18 H 2.211313 2.029928 3.490466 3.005464 2.582508 19 O 3.609704 2.789320 3.793094 4.052787 4.367833 20 O 4.045682 3.782782 2.791424 3.608322 4.980319 21 C 4.292310 3.574291 3.580239 4.294923 5.227079 22 H 4.350100 3.488146 3.493606 4.352363 5.362675 23 H 5.343320 4.597665 4.602354 5.345473 6.236914 6 7 8 9 10 6 H 0.000000 7 H 5.013170 0.000000 8 H 4.297230 2.447541 0.000000 9 C 3.568400 2.205726 3.505567 0.000000 10 H 4.246963 2.520519 4.131313 1.101429 0.000000 11 H 4.256929 2.511329 4.133993 1.139209 1.779742 12 C 2.205847 3.568116 4.024037 1.569261 2.206451 13 H 2.520893 4.246029 4.780951 2.206685 2.329619 14 H 2.511275 4.256768 4.791433 2.234475 2.941210 15 C 3.786994 2.766361 3.231424 2.315186 3.378879 16 H 4.404083 2.302073 2.582517 2.776014 3.736314 17 C 2.755362 3.800020 3.717692 2.738245 3.818529 18 H 2.293529 4.417819 3.707876 3.490727 4.537533 19 O 3.088617 4.606883 4.987942 3.003732 3.920057 20 O 4.594573 3.096205 4.368669 2.314527 3.153071 21 C 4.133285 4.142483 5.230842 2.560829 3.295369 22 H 4.062474 4.070871 5.365870 2.141354 2.571639 23 H 5.045864 5.053534 6.240177 3.588885 4.207587 11 12 13 14 15 11 H 0.000000 12 C 2.235567 0.000000 13 H 2.943224 1.101444 0.000000 14 H 2.356619 1.138660 1.779258 0.000000 15 C 2.039924 2.730817 3.811934 2.704465 0.000000 16 H 2.631564 3.481669 4.529289 3.682594 1.078604 17 C 2.713496 2.314714 3.377081 2.037769 1.350114 18 H 3.692147 2.779494 3.737363 2.634364 2.231932 19 O 2.724937 2.317201 3.153878 1.392828 2.261236 20 O 1.391473 2.994765 3.912345 2.712999 1.409905 21 C 1.812492 2.557030 3.291674 1.803928 2.277410 22 H 1.606558 2.136934 2.567050 1.596193 2.886954 23 H 2.705378 3.586375 4.205195 2.699979 3.136328 16 17 18 19 20 16 H 0.000000 17 C 2.231865 0.000000 18 H 2.827877 1.078629 0.000000 19 O 3.325875 1.410029 2.125082 0.000000 20 O 2.124989 2.261172 3.325835 2.314647 0.000000 21 C 3.280619 2.277603 3.280897 1.449085 1.448664 22 H 3.812552 2.887253 3.813077 2.095153 2.094533 23 H 4.087558 3.136551 4.087867 2.106175 2.105734 21 22 23 21 C 0.000000 22 H 1.107326 0.000000 23 H 1.095482 1.805566 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 2.055748 0.735437 -0.360220 2 6 0 1.144255 1.417609 0.355699 3 6 0 1.156943 -1.417467 0.343637 4 6 0 2.062370 -0.721058 -0.366221 5 1 0 2.801544 1.257292 -0.955568 6 1 0 1.147694 2.506714 0.346319 7 1 0 1.170279 -2.506359 0.324956 8 1 0 2.813006 -1.231144 -0.965677 9 6 0 0.098017 -0.793094 1.208247 10 1 0 0.201618 -1.177551 2.235187 11 1 0 -0.904922 -1.189662 0.841306 12 6 0 0.091703 0.776137 1.215655 13 1 0 0.193230 1.152027 2.245983 14 1 0 -0.914771 1.166903 0.853908 15 6 0 -0.367663 -0.667882 -1.056163 16 1 0 0.290739 -1.401904 -1.493320 17 6 0 -0.373408 0.682205 -1.049903 18 1 0 0.278547 1.425917 -1.480354 19 8 0 -1.529132 1.156520 -0.396060 20 8 0 -1.519159 -1.158080 -0.406858 21 6 0 -2.131394 -0.006578 0.223886 22 1 0 -1.893000 -0.010893 1.305237 23 1 0 -3.217067 -0.010712 0.077671 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0379490 1.2830943 1.1092142 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 396.4068496754 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= 0.999974 0.000004 -0.007211 0.000199 Ang= 0.83 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) = 0.169115960950 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0045 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 0.019346836 -0.013026871 0.019877583 2 6 -0.008985522 0.005010760 0.025951106 3 6 -0.009064539 -0.005041932 0.025744930 4 6 0.019206913 0.012964201 0.019729058 5 1 0.001334616 -0.002356348 0.000930499 6 1 -0.002842462 0.001864746 0.001998837 7 1 -0.002842716 -0.001836627 0.001908258 8 1 0.001340005 0.002350024 0.000924339 9 6 0.017555618 0.010812567 0.074980157 10 1 -0.000006898 0.001405213 0.003174278 11 1 -0.016454528 -0.033598495 0.072430818 12 6 0.017610926 -0.011103416 0.075210069 13 1 0.000008720 -0.001432985 0.003201877 14 1 -0.016315707 0.033545144 0.073181383 15 6 0.024578426 -0.000186740 -0.060409473 16 1 -0.005646999 -0.004260044 -0.022261653 17 6 0.024625281 0.000280833 -0.060246221 18 1 -0.005650575 0.004361136 -0.022321991 19 8 0.001132103 0.014573698 -0.078108207 20 8 0.001151493 -0.014017687 -0.078420900 21 6 -0.049383158 -0.000250308 -0.065574645 22 1 -0.016966407 -0.000089695 -0.004244084 23 1 0.006268572 0.000032826 -0.007656019 ------------------------------------------------------------------- Cartesian Forces: Max 0.078420900 RMS 0.029093932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120697139 RMS 0.021539821 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.50D-02 DEPred=-1.07D-01 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0234D+00 Trust test= 8.84D-01 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08077357 RMS(Int)= 0.01637126 Iteration 2 RMS(Cart)= 0.02396139 RMS(Int)= 0.00137370 Iteration 3 RMS(Cart)= 0.00027719 RMS(Int)= 0.00136652 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00136652 Iteration 1 RMS(Cart)= 0.00010461 RMS(Int)= 0.00001729 Iteration 2 RMS(Cart)= 0.00000713 RMS(Int)= 0.00001783 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54147 0.01481 0.02013 0.00000 0.02017 2.56164 R2 2.75243 -0.02022 -0.04051 0.00000 -0.04042 2.71200 R3 2.05536 0.00003 0.00036 0.00000 0.00036 2.05572 R4 2.05820 0.00181 0.00175 0.00000 0.00175 2.05995 R5 2.84018 -0.01097 -0.03027 0.00000 -0.03022 2.80996 R6 4.14873 0.08426 0.00000 0.00000 0.00000 4.14873 R7 2.54144 0.01474 0.02007 0.00000 0.02011 2.56155 R8 2.05817 0.00179 0.00169 0.00000 0.00169 2.05985 R9 2.84007 -0.01113 -0.03047 0.00000 -0.03041 2.80967 R10 4.15986 0.08376 0.00000 0.00000 0.00000 4.15986 R11 2.05537 0.00004 0.00037 0.00000 0.00037 2.05573 R12 2.08140 0.00207 0.00774 0.00000 0.00774 2.08914 R13 2.15279 0.05505 0.15050 0.00000 0.15108 2.30388 R14 2.96547 0.00035 0.03313 0.00000 0.03355 2.99902 R15 2.62950 0.12069 0.33852 0.00000 0.33903 2.96854 R16 2.08143 0.00208 0.00777 0.00000 0.00777 2.08920 R17 2.15176 0.05443 0.14845 0.00000 0.14905 2.30080 R18 2.63206 0.12070 0.33820 0.00000 0.33872 2.97078 R19 2.03827 -0.00211 0.00078 0.00000 0.00078 2.03904 R20 2.55135 0.03553 0.07559 0.00000 0.07561 2.62696 R21 2.66433 0.03136 0.07758 0.00000 0.07748 2.74181 R22 2.03831 -0.00205 0.00087 0.00000 0.00087 2.03918 R23 2.66457 0.03158 0.07802 0.00000 0.07790 2.74247 R24 2.73837 0.02705 0.07975 0.00000 0.07934 2.81771 R25 2.73758 0.02670 0.07815 0.00000 0.07773 2.81531 R26 2.09254 0.00312 0.01272 0.00000 0.01272 2.10527 R27 2.07016 0.00088 0.00780 0.00000 0.00780 2.07796 A1 2.10889 -0.00884 -0.01778 0.00000 -0.01782 2.09107 A2 2.10917 0.00720 0.01733 0.00000 0.01725 2.12641 A3 2.06510 0.00160 0.00039 0.00000 0.00034 2.06544 A4 2.09496 -0.00463 -0.01042 0.00000 -0.01055 2.08441 A5 2.16849 0.01522 0.03729 0.00000 0.03693 2.20541 A6 2.01964 -0.01071 -0.02706 0.00000 -0.02710 1.99254 A7 2.09487 -0.00471 -0.01059 0.00000 -0.01072 2.08416 A8 2.16867 0.01537 0.03766 0.00000 0.03730 2.20597 A9 2.01955 -0.01078 -0.02724 0.00000 -0.02728 1.99227 A10 2.10898 -0.00877 -0.01759 0.00000 -0.01763 2.09135 A11 2.06505 0.00157 0.00030 0.00000 0.00025 2.06530 A12 2.10912 0.00716 0.01723 0.00000 0.01715 2.12626 A13 1.90191 0.00565 0.02341 0.00000 0.02422 1.92613 A14 1.86542 -0.00814 -0.04947 0.00000 -0.05025 1.81517 A15 2.00533 -0.00679 -0.02047 0.00000 -0.02103 1.98430 A16 1.83550 0.00286 0.01976 0.00000 0.01895 1.85445 A17 1.92306 0.00386 0.01367 0.00000 0.01292 1.93598 A18 1.92419 0.00312 0.01584 0.00000 0.01591 1.94010 A19 2.30454 -0.00362 -0.04543 0.00000 -0.04066 2.26388 A20 2.00565 -0.00661 -0.01982 0.00000 -0.02044 1.98521 A21 1.90183 0.00558 0.02334 0.00000 0.02416 1.92599 A22 1.86583 -0.00803 -0.04876 0.00000 -0.04960 1.81623 A23 1.92336 0.00396 0.01421 0.00000 0.01347 1.93684 A24 1.92328 0.00276 0.01411 0.00000 0.01424 1.93752 A25 1.83542 0.00288 0.01960 0.00000 0.01881 1.85422 A26 2.30829 -0.00374 -0.04586 0.00000 -0.04109 2.26720 A27 2.32539 0.01207 0.02379 0.00000 0.02398 2.34937 A28 2.03598 -0.00594 -0.00942 0.00000 -0.00927 2.02671 A29 1.91991 -0.00678 -0.01635 0.00000 -0.01769 1.90222 A30 2.32548 0.01213 0.02398 0.00000 0.02416 2.34964 A31 1.91986 -0.00681 -0.01645 0.00000 -0.01782 1.90204 A32 2.03592 -0.00599 -0.00954 0.00000 -0.00937 2.02655 A33 1.62794 -0.00138 -0.03057 0.00000 -0.03495 1.59299 A34 1.37491 0.01651 0.08976 0.00000 0.09274 1.46766 A35 1.84319 0.01597 0.05391 0.00000 0.05423 1.89743 A36 1.63130 -0.00164 -0.03124 0.00000 -0.03551 1.59579 A37 1.38375 0.01592 0.08718 0.00000 0.09023 1.47398 A38 1.84348 0.01615 0.05449 0.00000 0.05480 1.89828 A39 1.85051 -0.01209 -0.04851 0.00000 -0.05135 1.79916 A40 1.90862 -0.00176 -0.00312 0.00000 -0.00228 1.90634 A41 1.93673 0.00967 0.04152 0.00000 0.04197 1.97870 A42 1.90827 -0.00177 -0.00379 0.00000 -0.00291 1.90536 A43 1.93663 0.00961 0.04130 0.00000 0.04174 1.97837 A44 1.92163 -0.00407 -0.02824 0.00000 -0.02846 1.89318 D1 -3.13552 0.00265 0.01233 0.00000 0.01108 -3.12444 D2 0.02155 0.01270 0.04296 0.00000 0.04189 0.06344 D3 -0.00249 -0.00200 -0.00491 0.00000 -0.00545 -0.00795 D4 -3.12861 0.00806 0.02572 0.00000 0.02536 -3.10325 D5 0.00037 0.00000 0.00013 0.00000 0.00013 0.00050 D6 3.13345 -0.00449 -0.01677 0.00000 -0.01583 3.11762 D7 -3.13287 0.00450 0.01694 0.00000 0.01600 -3.11687 D8 0.00021 0.00001 0.00004 0.00000 0.00004 0.00025 D9 -0.02128 -0.01213 -0.04112 0.00000 -0.04018 -0.06146 D10 2.14662 -0.00729 -0.01817 0.00000 -0.01828 2.12834 D11 -2.16134 -0.00533 -0.00842 0.00000 -0.01076 -2.17211 D12 3.13518 -0.00251 -0.01169 0.00000 -0.01087 3.12432 D13 -0.98010 0.00233 0.01127 0.00000 0.01103 -0.96907 D14 0.99512 0.00430 0.02101 0.00000 0.01855 1.01367 D15 3.13524 -0.00266 -0.01251 0.00000 -0.01127 3.12396 D16 0.00237 0.00197 0.00482 0.00000 0.00536 0.00773 D17 -0.02129 -0.01263 -0.04270 0.00000 -0.04163 -0.06292 D18 3.12903 -0.00800 -0.02537 0.00000 -0.02500 3.10402 D19 -2.14805 0.00731 0.01814 0.00000 0.01826 -2.12979 D20 2.15999 0.00540 0.00854 0.00000 0.01089 2.17088 D21 0.01928 0.01193 0.03997 0.00000 0.03900 0.05828 D22 0.97919 -0.00224 -0.01087 0.00000 -0.01063 0.96856 D23 -0.99596 -0.00415 -0.02047 0.00000 -0.01800 -1.01395 D24 -3.13667 0.00239 0.01096 0.00000 0.01012 -3.12655 D25 -0.98982 0.00467 0.02325 0.00000 0.02371 -0.96611 D26 -3.00983 0.00055 0.00918 0.00000 0.01044 -2.99939 D27 1.20076 -0.00723 -0.02577 0.00000 -0.02494 1.17582 D28 0.00135 0.00011 0.00073 0.00000 0.00072 0.00206 D29 -2.15515 -0.00554 -0.02700 0.00000 -0.02681 -2.18196 D30 2.11022 -0.01298 -0.06687 0.00000 -0.06687 2.04335 D31 2.15746 0.00564 0.02763 0.00000 0.02742 2.18488 D32 0.00097 -0.00001 -0.00010 0.00000 -0.00011 0.00086 D33 -2.01685 -0.00744 -0.03997 0.00000 -0.04017 -2.05702 D34 -2.10745 0.01320 0.06839 0.00000 0.06841 -2.03904 D35 2.01924 0.00754 0.04066 0.00000 0.04088 2.06012 D36 0.00142 0.00011 0.00080 0.00000 0.00082 0.00224 D37 0.15690 0.01408 0.04626 0.00000 0.04420 0.20109 D38 -1.68017 -0.00283 -0.01717 0.00000 -0.01616 -1.69633 D39 0.97581 -0.00431 -0.02191 0.00000 -0.02236 0.95345 D40 -1.21486 0.00751 0.02693 0.00000 0.02604 -1.18882 D41 2.99587 -0.00022 -0.00766 0.00000 -0.00892 2.98696 D42 -0.14658 -0.01401 -0.04728 0.00000 -0.04521 -0.19179 D43 1.69075 0.00262 0.01536 0.00000 0.01436 1.70511 D44 0.00027 0.00014 0.00053 0.00000 0.00055 0.00081 D45 3.07102 -0.01260 -0.04381 0.00000 -0.04362 3.02740 D46 -3.07076 0.01271 0.04416 0.00000 0.04403 -3.02674 D47 0.00000 -0.00002 -0.00018 0.00000 -0.00014 -0.00014 D48 1.62859 0.00401 -0.00652 0.00000 -0.00666 1.62193 D49 3.02195 0.02027 0.07659 0.00000 0.07701 3.09896 D50 -1.57051 -0.00541 -0.04099 0.00000 -0.03951 -1.61002 D51 -0.17715 0.01086 0.04212 0.00000 0.04416 -0.13299 D52 1.56035 0.00600 0.04359 0.00000 0.04213 1.60248 D53 0.17709 -0.01085 -0.04197 0.00000 -0.04402 0.13307 D54 -1.63896 -0.00354 0.00856 0.00000 0.00877 -1.63019 D55 -3.02222 -0.02038 -0.07700 0.00000 -0.07738 -3.09960 D56 -1.85461 0.01896 0.09665 0.00000 0.09225 -1.76235 D57 0.20099 0.00935 0.06327 0.00000 0.06089 0.26189 D58 2.32417 0.00936 0.05279 0.00000 0.05096 2.37513 D59 -0.27878 0.01895 0.07607 0.00000 0.07571 -0.20306 D60 1.77682 0.00934 0.04269 0.00000 0.04436 1.82118 D61 -2.38319 0.00935 0.03221 0.00000 0.03442 -2.34877 D62 1.86058 -0.01926 -0.09759 0.00000 -0.09321 1.76737 D63 -0.19525 -0.00966 -0.06465 0.00000 -0.06232 -0.25757 D64 -2.31813 -0.00962 -0.05358 0.00000 -0.05176 -2.36988 D65 0.27881 -0.01894 -0.07611 0.00000 -0.07576 0.20305 D66 -1.77703 -0.00934 -0.04317 0.00000 -0.04487 -1.82189 D67 2.38328 -0.00930 -0.03210 0.00000 -0.03431 2.34898 Item Value Threshold Converged? Maximum Force 0.115054 0.000450 NO RMS Force 0.018947 0.000300 NO Maximum Displacement 0.468047 0.001800 NO RMS Displacement 0.099187 0.001200 NO Predicted change in Energy=-5.882693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314637 0.717797 -0.039041 2 6 0 0.141984 1.392149 0.048585 3 6 0 0.141075 -1.391040 0.048470 4 6 0 1.314074 -0.717333 -0.038789 5 1 0 2.267614 1.233820 -0.133665 6 1 0 0.148374 2.482076 0.031619 7 1 0 0.147155 -2.480918 0.031394 8 1 0 2.266744 -1.234011 -0.133000 9 6 0 -1.208763 -0.792972 0.224149 10 1 0 -1.688663 -1.188431 1.138205 11 1 0 -1.850304 -1.231698 -0.715155 12 6 0 -1.207810 0.794041 0.225775 13 1 0 -1.686303 1.189093 1.140778 14 1 0 -1.850703 1.231949 -0.710874 15 6 0 -0.202097 -0.687232 -2.008865 16 1 0 0.564304 -1.445118 -1.958740 17 6 0 -0.201970 0.702893 -2.007250 18 1 0 0.564460 1.460779 -1.955996 19 8 0 -1.551959 1.175279 -2.253256 20 8 0 -1.551799 -1.158934 -2.255698 21 6 0 -2.478596 0.007277 -2.233353 22 1 0 -3.045890 0.005376 -1.274551 23 1 0 -3.198810 0.007643 -3.064277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355561 0.000000 3 C 2.414975 2.783189 0.000000 4 C 1.435130 2.414817 1.355516 0.000000 5 H 1.087841 2.139296 3.383080 2.173761 0.000000 6 H 2.116092 1.090078 3.873160 3.405882 2.465084 7 H 3.405841 3.873108 1.090028 2.115858 4.280521 8 H 2.173681 3.382942 2.139173 1.087848 2.467831 9 C 2.952836 2.574897 1.486812 2.537630 4.039940 10 H 3.746922 3.346331 2.139278 3.259398 4.810101 11 H 3.778163 3.381876 2.138715 3.276482 4.834683 12 C 2.537455 1.486967 2.574006 2.951973 3.521529 13 H 3.258794 2.139334 3.345076 3.745411 4.154475 14 H 3.276445 2.138514 3.379919 3.777196 4.158570 15 C 2.855660 2.945389 2.201304 2.486137 3.647778 16 H 2.987716 3.501113 2.052057 2.185872 3.661812 17 C 2.484787 2.195413 2.954356 2.861865 3.145004 18 H 2.188494 2.049766 3.511412 2.996961 2.504622 19 O 3.650947 2.866173 3.840612 4.086562 4.368665 20 O 4.080704 3.832316 2.868603 3.650058 4.981587 21 C 4.439422 3.740662 3.744954 4.441342 5.332880 22 H 4.587835 3.719726 3.722513 4.588976 5.571716 23 H 5.479742 4.771548 4.774970 5.481358 6.322482 6 7 8 9 10 6 H 0.000000 7 H 4.962994 0.000000 8 H 4.280642 2.464642 0.000000 9 C 3.550328 2.173667 3.521537 0.000000 10 H 4.251101 2.503154 4.154911 1.105527 0.000000 11 H 4.283048 2.471382 4.158004 1.219159 1.860899 12 C 2.174027 3.549517 4.039089 1.587015 2.234714 13 H 2.503614 4.249856 4.808381 2.235360 2.377526 14 H 2.471927 4.281096 4.834074 2.320918 3.050179 15 C 3.785620 2.738967 3.148494 2.451716 3.516408 16 H 4.422372 2.282000 2.505233 2.886878 3.838335 17 C 2.728593 3.796657 3.654991 2.868865 3.959956 18 H 2.273057 4.434054 3.671918 3.602325 4.654993 19 O 3.133608 4.634047 4.988252 3.182662 4.136160 20 O 4.623782 3.140839 4.369526 2.530068 3.396789 21 C 4.260951 4.267875 5.335779 2.879617 3.663484 22 H 4.247757 4.252374 5.573446 2.501699 3.014736 23 H 5.187584 5.193418 6.325059 3.926196 4.622985 11 12 13 14 15 11 H 0.000000 12 C 2.324171 0.000000 13 H 3.054769 1.105555 0.000000 14 H 2.463651 1.217533 1.859430 0.000000 15 C 2.164882 2.863432 3.955213 2.843578 0.000000 16 H 2.724405 3.595320 4.648796 3.815248 1.079016 17 C 2.851168 2.450800 3.514216 2.163056 1.390126 18 H 3.823638 2.888876 3.837937 2.726849 2.281306 19 O 2.871986 2.531674 3.396720 1.572069 2.313180 20 O 1.570882 3.176499 4.131267 2.862192 1.450905 21 C 2.057847 2.877708 3.661854 2.052319 2.390646 22 H 1.809061 2.500302 3.013880 1.802965 3.017628 23 H 2.978726 3.925168 4.622335 2.975705 3.252235 16 17 18 19 20 16 H 0.000000 17 C 2.281114 0.000000 18 H 2.905898 1.079089 0.000000 19 O 3.381093 1.451254 2.156178 0.000000 20 O 2.155917 2.313042 3.381017 2.334215 0.000000 21 C 3.382914 2.391241 3.383754 1.491068 1.489799 22 H 3.950386 3.018486 3.951860 2.135033 2.133208 23 H 4.182554 3.252957 4.183550 2.175603 2.174247 21 22 23 21 C 0.000000 22 H 1.114058 0.000000 23 H 1.099610 1.796248 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 2.036034 0.723429 -0.471819 2 6 0 1.178560 1.391152 0.338385 3 6 0 1.187911 -1.391997 0.326781 4 6 0 2.040978 -0.711681 -0.477501 5 1 0 2.714241 1.244847 -1.143797 6 1 0 1.168857 2.481116 0.325920 7 1 0 1.185833 -2.481805 0.304959 8 1 0 2.722967 -1.222950 -1.153451 9 6 0 0.248689 -0.801638 1.316704 10 1 0 0.453855 -1.200744 2.327055 11 1 0 -0.839867 -1.242914 0.990101 12 6 0 0.244677 0.785354 1.324257 13 1 0 0.448656 1.176752 2.337891 14 1 0 -0.846445 1.220687 1.004375 15 6 0 -0.378032 -0.687894 -1.050825 16 1 0 0.251238 -1.441558 -1.498356 17 6 0 -0.381975 0.702207 -1.043614 18 1 0 0.242513 1.464290 -1.483704 19 8 0 -1.586699 1.167341 -0.381474 20 8 0 -1.579619 -1.166832 -0.393608 21 6 0 -2.289194 -0.005820 0.213067 22 1 0 -2.125089 -0.011908 1.314955 23 1 0 -3.372091 -0.008565 0.022096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9589814 1.2017581 1.0705583 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 389.8742328485 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= 0.999841 0.000092 -0.017821 0.000354 Ang= 2.04 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) = 0.873499261036E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0023 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 0.012063755 0.000723116 0.021565089 2 6 0.003070472 0.009284490 0.023915412 3 6 0.003059628 -0.009392897 0.023707262 4 6 0.011917611 -0.000796612 0.021384338 5 1 -0.000105700 -0.000273205 0.000985399 6 1 -0.000767310 0.003111235 0.001656366 7 1 -0.000756597 -0.003117525 0.001567450 8 1 -0.000098066 0.000263820 0.000981258 9 6 -0.015029264 0.017152426 0.010323114 10 1 0.000646437 0.003632902 -0.002317128 11 1 0.005081292 0.002479317 0.057990775 12 6 -0.015217347 -0.017434204 0.010458377 13 1 0.000683449 -0.003704344 -0.002274576 14 1 0.004884963 -0.002288694 0.057937027 15 6 -0.019828113 0.042114400 -0.050872856 16 1 -0.009688404 -0.001633726 -0.022472363 17 6 -0.019958873 -0.041962581 -0.050938233 18 1 -0.009687366 0.001727901 -0.022602475 19 8 0.004217513 -0.014567943 -0.028442269 20 8 0.004421537 0.014265521 -0.028526609 21 6 0.020938484 0.000238004 -0.015582427 22 1 0.004516270 0.000106224 -0.003586772 23 1 0.015635630 0.000072376 -0.004856160 ------------------------------------------------------------------- Cartesian Forces: Max 0.057990775 RMS 0.018817630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072069197 RMS 0.012627510 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01156 0.01279 0.01359 0.01526 0.01578 Eigenvalues --- 0.01631 0.01982 0.02035 0.02370 0.02385 Eigenvalues --- 0.02552 0.02668 0.03180 0.03499 0.04697 Eigenvalues --- 0.05416 0.06230 0.06323 0.07616 0.07686 Eigenvalues --- 0.07726 0.08638 0.08841 0.10761 0.11160 Eigenvalues --- 0.11658 0.15596 0.15846 0.15985 0.15989 Eigenvalues --- 0.15995 0.16000 0.17155 0.18521 0.20043 Eigenvalues --- 0.20369 0.20750 0.21973 0.24717 0.29907 Eigenvalues --- 0.30692 0.30981 0.33084 0.33418 0.33750 Eigenvalues --- 0.33835 0.34476 0.34931 0.34965 0.34987 Eigenvalues --- 0.35097 0.35097 0.36188 0.36192 0.37895 Eigenvalues --- 0.39098 0.43176 0.49622 0.54105 0.55898 Eigenvalues --- 0.560881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.55502947D-02 EMin= 1.15558019D-02 Quartic linear search produced a step of 0.35023. Iteration 1 RMS(Cart)= 0.06927357 RMS(Int)= 0.00662614 Iteration 2 RMS(Cart)= 0.00917614 RMS(Int)= 0.00184316 Iteration 3 RMS(Cart)= 0.00004158 RMS(Int)= 0.00184301 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00184301 Iteration 1 RMS(Cart)= 0.00002860 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56164 0.00613 0.00706 0.00608 0.01328 2.57492 R2 2.71200 -0.00509 -0.01416 -0.00558 -0.01946 2.69254 R3 2.05572 -0.00031 0.00013 -0.00094 -0.00081 2.05491 R4 2.05995 0.00308 0.00061 0.00833 0.00895 2.06890 R5 2.80996 0.00311 -0.01058 0.01486 0.00416 2.81412 R6 4.14873 0.07207 0.00000 0.00000 0.00000 4.14873 R7 2.56155 0.00600 0.00704 0.00585 0.01302 2.57457 R8 2.05985 0.00309 0.00059 0.00837 0.00896 2.06882 R9 2.80967 0.00304 -0.01065 0.01470 0.00393 2.81359 R10 4.15986 0.07169 0.00000 0.00000 0.00000 4.15986 R11 2.05573 -0.00030 0.00013 -0.00091 -0.00078 2.05496 R12 2.08914 -0.00350 0.00271 -0.01195 -0.00924 2.07990 R13 2.30388 -0.01480 0.05291 -0.08498 -0.03239 2.27149 R14 2.99902 -0.02560 0.01175 -0.09984 -0.08886 2.91016 R15 2.96854 0.04687 0.11874 0.12653 0.24514 3.21367 R16 2.08920 -0.00350 0.00272 -0.01198 -0.00926 2.07994 R17 2.30080 -0.01460 0.05220 -0.08428 -0.03234 2.26846 R18 2.97078 0.04701 0.11863 0.12717 0.24568 3.21646 R19 2.03904 -0.00678 0.00027 -0.01876 -0.01848 2.02056 R20 2.62696 -0.01819 0.02648 -0.04514 -0.01744 2.60952 R21 2.74181 -0.01836 0.02714 -0.05325 -0.02570 2.71612 R22 2.03918 -0.00674 0.00030 -0.01868 -0.01837 2.02081 R23 2.74247 -0.01828 0.02728 -0.05315 -0.02543 2.71704 R24 2.81771 -0.02594 0.02779 -0.08010 -0.05286 2.76485 R25 2.81531 -0.02547 0.02722 -0.07865 -0.05202 2.76329 R26 2.10527 -0.00539 0.00446 -0.01856 -0.01411 2.09116 R27 2.07796 -0.00657 0.00273 -0.02051 -0.01777 2.06019 A1 2.09107 -0.00714 -0.00624 -0.02672 -0.03549 2.05558 A2 2.12641 0.00376 0.00604 0.01174 0.01823 2.14464 A3 2.06544 0.00331 0.00012 0.01384 0.01455 2.07998 A4 2.08441 -0.00323 -0.00370 -0.01234 -0.01795 2.06646 A5 2.20541 0.00804 0.01293 0.02509 0.03221 2.23762 A6 1.99254 -0.00518 -0.00949 -0.01792 -0.02878 1.96376 A7 2.08416 -0.00328 -0.00375 -0.01245 -0.01805 2.06610 A8 2.20597 0.00811 0.01306 0.02524 0.03254 2.23851 A9 1.99227 -0.00519 -0.00955 -0.01780 -0.02869 1.96359 A10 2.09135 -0.00714 -0.00617 -0.02676 -0.03548 2.05588 A11 2.06530 0.00331 0.00009 0.01388 0.01456 2.07986 A12 2.12626 0.00375 0.00601 0.01174 0.01821 2.14447 A13 1.92613 0.00122 0.00848 0.02023 0.02994 1.95607 A14 1.81517 0.00020 -0.01760 -0.02713 -0.04405 1.77112 A15 1.98430 -0.00148 -0.00736 -0.00581 -0.01560 1.96871 A16 1.85445 -0.00126 0.00664 -0.00891 -0.00273 1.85172 A17 1.93598 0.00199 0.00453 0.00833 0.01335 1.94933 A18 1.94010 -0.00081 0.00557 0.01121 0.01621 1.95631 A19 2.26388 0.00908 -0.01424 -0.00006 -0.01248 2.25140 A20 1.98521 -0.00150 -0.00716 -0.00607 -0.01570 1.96952 A21 1.92599 0.00120 0.00846 0.02031 0.03001 1.95600 A22 1.81623 0.00016 -0.01737 -0.02804 -0.04475 1.77148 A23 1.93684 0.00200 0.00472 0.00823 0.01344 1.95028 A24 1.93752 -0.00077 0.00499 0.01200 0.01647 1.95399 A25 1.85422 -0.00123 0.00659 -0.00854 -0.00243 1.85179 A26 2.26720 0.00888 -0.01439 -0.00164 -0.01420 2.25301 A27 2.34937 0.01035 0.00840 0.04261 0.04493 2.39430 A28 2.02671 -0.01138 -0.00325 -0.06050 -0.06683 1.95988 A29 1.90222 0.00013 -0.00619 0.00511 -0.00230 1.89992 A30 2.34964 0.01034 0.00846 0.04256 0.04480 2.39444 A31 1.90204 0.00019 -0.00624 0.00524 -0.00229 1.89975 A32 2.02655 -0.01145 -0.00328 -0.06084 -0.06725 1.95930 A33 1.59299 0.00421 -0.01224 0.01322 0.00084 1.59383 A34 1.46766 -0.00032 0.03248 0.01310 0.04622 1.51388 A35 1.89743 -0.00236 0.01899 -0.01904 -0.00034 1.89709 A36 1.59579 0.00406 -0.01244 0.01223 -0.00028 1.59551 A37 1.47398 -0.00035 0.03160 0.01325 0.04545 1.51943 A38 1.89828 -0.00241 0.01919 -0.01926 -0.00041 1.89787 A39 1.79916 0.00627 -0.01798 0.04075 0.02124 1.82040 A40 1.90634 -0.00387 -0.00080 -0.01987 -0.02074 1.88560 A41 1.97870 -0.00296 0.01470 -0.02879 -0.01307 1.96563 A42 1.90536 -0.00367 -0.00102 -0.01848 -0.01957 1.88579 A43 1.97837 -0.00296 0.01462 -0.02861 -0.01296 1.96541 A44 1.89318 0.00669 -0.00997 0.05208 0.04196 1.93513 D1 -3.12444 0.00097 0.00388 0.01092 0.01290 -3.11154 D2 0.06344 0.01168 0.01467 0.15636 0.16917 0.23261 D3 -0.00795 -0.00281 -0.00191 -0.04307 -0.04570 -0.05365 D4 -3.10325 0.00790 0.00888 0.10237 0.11057 -2.99268 D5 0.00050 -0.00004 0.00005 -0.00042 -0.00038 0.00012 D6 3.11762 -0.00364 -0.00555 -0.05220 -0.05634 3.06128 D7 -3.11687 0.00360 0.00561 0.05170 0.05590 -3.06097 D8 0.00025 -0.00001 0.00001 -0.00007 -0.00007 0.00018 D9 -0.06146 -0.01127 -0.01407 -0.14892 -0.16317 -0.22463 D10 2.12834 -0.00879 -0.00640 -0.12626 -0.13294 1.99539 D11 -2.17211 -0.00960 -0.00377 -0.14167 -0.14659 -2.31870 D12 3.12432 -0.00107 -0.00381 -0.01014 -0.01459 3.10973 D13 -0.96907 0.00141 0.00386 0.01252 0.01563 -0.95344 D14 1.01367 0.00060 0.00650 -0.00289 0.00198 1.01565 D15 3.12396 -0.00100 -0.00395 -0.01135 -0.01343 3.11054 D16 0.00773 0.00275 0.00188 0.04228 0.04486 0.05258 D17 -0.06292 -0.01163 -0.01458 -0.15565 -0.16839 -0.23131 D18 3.10402 -0.00788 -0.00876 -0.10202 -0.11010 2.99392 D19 -2.12979 0.00873 0.00639 0.12535 0.13202 -1.99777 D20 2.17088 0.00955 0.00381 0.14077 0.14569 2.31657 D21 0.05828 0.01123 0.01366 0.14823 0.16207 0.22035 D22 0.96856 -0.00140 -0.00372 -0.01235 -0.01534 0.95323 D23 -1.01395 -0.00058 -0.00630 0.00307 -0.00166 -1.01562 D24 -3.12655 0.00110 0.00354 0.01053 0.01471 -3.11184 D25 -0.96611 -0.00018 0.00830 0.02435 0.03520 -0.93091 D26 -2.99939 -0.00111 0.00366 0.01759 0.02225 -2.97714 D27 1.17582 -0.00228 -0.00874 0.00664 -0.00177 1.17405 D28 0.00206 0.00000 0.00025 0.00026 0.00051 0.00257 D29 -2.18196 -0.00205 -0.00939 -0.02890 -0.03852 -2.22047 D30 2.04335 -0.00131 -0.02342 -0.03115 -0.05513 1.98822 D31 2.18488 0.00209 0.00960 0.02956 0.03938 2.22426 D32 0.00086 0.00004 -0.00004 0.00039 0.00036 0.00122 D33 -2.05702 0.00078 -0.01407 -0.00185 -0.01625 -2.07327 D34 -2.03904 0.00128 0.02396 0.03094 0.05545 -1.98360 D35 2.06012 -0.00078 0.01432 0.00177 0.01642 2.07654 D36 0.00224 -0.00003 0.00029 -0.00047 -0.00019 0.00205 D37 0.20109 0.00134 0.01548 -0.00021 0.01538 0.21647 D38 -1.69633 0.00414 -0.00566 0.02038 0.01572 -1.68061 D39 0.95345 0.00035 -0.00783 -0.02287 -0.03325 0.92020 D40 -1.18882 0.00247 0.00912 -0.00480 0.00399 -1.18483 D41 2.98696 0.00125 -0.00312 -0.01628 -0.02043 2.96653 D42 -0.19179 -0.00122 -0.01583 0.00053 -0.01540 -0.20719 D43 1.70511 -0.00401 0.00503 -0.02011 -0.01595 1.68916 D44 0.00081 0.00010 0.00019 0.00111 0.00134 0.00215 D45 3.02740 -0.01153 -0.01528 -0.15446 -0.17612 2.85128 D46 -3.02674 0.01159 0.01542 0.15477 0.17665 -2.85009 D47 -0.00014 -0.00003 -0.00005 -0.00080 -0.00082 -0.00096 D48 1.62193 0.01169 -0.00233 0.13250 0.12505 1.74698 D49 3.09896 0.01271 0.02697 0.15077 0.17295 -3.01127 D50 -1.61002 0.00403 -0.01384 0.01746 0.00424 -1.60578 D51 -0.13299 0.00505 0.01547 0.03572 0.05215 -0.08084 D52 1.60248 -0.00386 0.01476 -0.01578 -0.00165 1.60083 D53 0.13307 -0.00497 -0.01542 -0.03431 -0.05073 0.08234 D54 -1.63019 -0.01161 0.00307 -0.13222 -0.12389 -1.75408 D55 -3.09960 -0.01272 -0.02710 -0.15075 -0.17297 3.01062 D56 -1.76235 0.00229 0.03231 0.02818 0.06019 -1.70216 D57 0.26189 -0.00042 0.02133 0.01898 0.03936 0.30125 D58 2.37513 0.00339 0.01785 0.05210 0.06935 2.44448 D59 -0.20306 0.00690 0.02652 0.04871 0.07677 -0.12629 D60 1.82118 0.00419 0.01554 0.03951 0.05594 1.87712 D61 -2.34877 0.00800 0.01205 0.07262 0.08593 -2.26284 D62 1.76737 -0.00249 -0.03264 -0.02982 -0.06212 1.70525 D63 -0.25757 0.00036 -0.02183 -0.01959 -0.04045 -0.29802 D64 -2.36988 -0.00359 -0.01813 -0.05385 -0.07136 -2.44124 D65 0.20305 -0.00692 -0.02653 -0.04921 -0.07728 0.12577 D66 -1.82189 -0.00407 -0.01571 -0.03898 -0.05562 -1.87751 D67 2.34898 -0.00802 -0.01201 -0.07325 -0.08652 2.26246 Item Value Threshold Converged? Maximum Force 0.042287 0.000450 NO RMS Force 0.008960 0.000300 NO Maximum Displacement 0.331295 0.001800 NO RMS Displacement 0.072270 0.001200 NO Predicted change in Energy=-4.546089D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337811 0.713247 0.013580 2 6 0 0.132400 1.348424 0.027152 3 6 0 0.132329 -1.346658 0.026965 4 6 0 1.337588 -0.711586 0.013562 5 1 0 2.283365 1.243175 -0.073406 6 1 0 0.120131 2.442789 -0.001633 7 1 0 0.120415 -2.440959 -0.002827 8 1 0 2.283077 -1.241706 -0.073272 9 6 0 -1.210692 -0.769597 0.309961 10 1 0 -1.649972 -1.177417 1.233062 11 1 0 -1.860253 -1.220149 -0.595536 12 6 0 -1.210117 0.770393 0.312016 13 1 0 -1.647810 1.177047 1.236409 14 1 0 -1.860937 1.220662 -0.590588 15 6 0 -0.218076 -0.683937 -2.042759 16 1 0 0.502561 -1.468545 -2.134053 17 6 0 -0.217182 0.696957 -2.040025 18 1 0 0.504257 1.481190 -2.129762 19 8 0 -1.558765 1.162755 -2.264626 20 8 0 -1.559941 -1.147184 -2.267822 21 6 0 -2.456124 0.007770 -2.302022 22 1 0 -3.052349 0.006790 -1.369786 23 1 0 -3.104960 0.009021 -3.178124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362590 0.000000 3 C 2.386750 2.695082 0.000000 4 C 1.424833 2.386693 1.362404 0.000000 5 H 1.087411 2.155885 3.368125 2.173280 0.000000 6 H 2.115253 1.094813 3.789575 3.381200 2.474633 7 H 3.381026 3.789520 1.094771 2.114831 4.272725 8 H 2.173226 3.368125 2.155639 1.087436 2.484880 9 C 2.963366 2.523864 1.488890 2.566116 4.050513 10 H 3.740133 3.318273 2.158683 3.260321 4.799715 11 H 3.786378 3.309981 2.091386 3.294818 4.848727 12 C 2.565983 1.489166 2.522959 2.962455 3.546334 13 H 3.259502 2.158893 3.316736 3.738300 4.144167 14 H 3.294614 2.090770 3.308416 3.785386 4.176509 15 C 2.932821 2.921961 2.201304 2.578626 3.721467 16 H 3.173356 3.569754 2.195889 2.425388 3.843299 17 C 2.575959 2.195413 2.927622 2.935732 3.227797 18 H 2.424555 2.192757 3.575825 3.177506 2.729556 19 O 3.712471 2.854253 3.795832 4.134266 4.423785 20 O 4.130734 3.789325 2.858254 3.713507 5.029938 21 C 4.500406 3.731335 3.736140 4.502405 5.381051 22 H 4.656855 3.727472 3.731610 4.658462 5.628419 23 H 5.515535 4.748505 4.752947 5.517460 6.340067 6 7 8 9 10 6 H 0.000000 7 H 4.883748 0.000000 8 H 4.273052 2.473920 0.000000 9 C 3.491075 2.159429 3.546291 0.000000 10 H 4.214692 2.501645 4.144818 1.100636 0.000000 11 H 4.206157 2.400984 4.176171 1.202020 1.841146 12 C 2.159825 3.490304 4.049616 1.539992 2.199037 13 H 2.502092 4.213347 4.797656 2.199728 2.354467 14 H 2.401061 4.204603 4.848064 2.279241 3.020098 15 C 3.749266 2.713489 3.231988 2.554978 3.608996 16 H 4.471242 2.373552 2.732857 3.065448 4.006946 17 C 2.704949 3.756417 3.725295 2.942835 4.034757 18 H 2.366677 4.478218 3.848053 3.736220 4.797653 19 O 3.094885 4.574072 5.034204 3.237845 4.209340 20 O 4.565759 3.102846 4.426485 2.628595 3.502172 21 C 4.225896 4.233334 5.384100 2.996306 3.814625 22 H 4.227359 4.233968 5.630849 2.610752 3.184937 23 H 5.139507 5.146645 6.343135 4.044902 4.794079 11 12 13 14 15 11 H 0.000000 12 C 2.282233 0.000000 13 H 3.024518 1.100657 0.000000 14 H 2.440816 1.200418 1.839904 0.000000 15 C 2.253602 2.940100 4.032412 2.904357 0.000000 16 H 2.830481 3.732206 4.794087 3.898749 1.069234 17 C 2.908870 2.554096 3.607243 2.253234 1.380897 18 H 3.904098 3.067016 4.006869 2.833915 2.284099 19 O 2.924891 2.629560 3.502197 1.702076 2.292803 20 O 1.700603 3.233426 4.205878 2.917260 1.437307 21 C 2.185163 2.994549 3.813276 2.180449 2.356806 22 H 1.877747 2.608710 3.183471 1.870855 2.993844 23 H 3.119281 4.043661 4.793295 3.116249 3.178576 16 17 18 19 20 16 H 0.000000 17 C 2.283916 0.000000 18 H 2.949738 1.069367 0.000000 19 O 3.345124 1.437796 2.091805 0.000000 20 O 2.091669 2.292542 3.344894 2.309941 0.000000 21 C 3.310821 2.357219 3.311268 1.463094 1.462269 22 H 3.924042 2.993948 3.924394 2.089926 2.089356 23 H 4.035777 3.179275 4.036433 2.134549 2.133669 21 22 23 21 C 0.000000 22 H 1.106594 0.000000 23 H 1.090205 1.809105 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 2.066934 0.717864 -0.527278 2 6 0 1.167431 1.347166 0.279895 3 6 0 1.175460 -1.347883 0.269300 4 6 0 2.071091 -0.706952 -0.532695 5 1 0 2.719077 1.252459 -1.213848 6 1 0 1.135900 2.441485 0.270596 7 1 0 1.150195 -2.442201 0.250485 8 1 0 2.726514 -1.232393 -1.223238 9 6 0 0.350229 -0.777614 1.369564 10 1 0 0.629545 -1.188415 2.351717 11 1 0 -0.733719 -1.230480 1.114964 12 6 0 0.347327 0.762358 1.376729 13 1 0 0.626209 1.166028 2.361981 14 1 0 -0.738404 1.210293 1.128645 15 6 0 -0.454259 -0.684962 -1.053684 16 1 0 0.029901 -1.465975 -1.600372 17 6 0 -0.455989 0.695918 -1.046837 18 1 0 0.025024 1.483727 -1.586771 19 8 0 -1.614365 1.155400 -0.329691 20 8 0 -1.610323 -1.154513 -0.340318 21 6 0 -2.310343 -0.003895 0.229139 22 1 0 -2.144274 -0.008632 1.323190 23 1 0 -3.375747 -0.004987 -0.002072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9638852 1.1630785 1.0616887 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 388.5210867991 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= 0.999851 0.000312 -0.017269 0.000195 Ang= 1.98 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) = 0.387877069535E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0010 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 0.002041728 0.004578191 0.010957555 2 6 0.011415160 0.019838495 0.024143398 3 6 0.011347611 -0.020021334 0.023866127 4 6 0.002023147 -0.004557809 0.010791856 5 1 -0.001742678 0.000456552 0.000582023 6 1 -0.000065492 0.001848173 -0.001318177 7 1 -0.000060473 -0.001870570 -0.001361391 8 1 -0.001736814 -0.000455196 0.000577641 9 6 -0.013907359 -0.000244451 -0.007639335 10 1 0.001572441 0.000707829 0.000354531 11 1 0.003062470 0.007873276 0.043617851 12 6 -0.013963416 0.000056222 -0.007562935 13 1 0.001623306 -0.000787607 0.000384106 14 1 0.002796847 -0.007629073 0.043368597 15 6 -0.014086997 0.023016441 -0.037156063 16 1 -0.002345448 -0.000064980 -0.009225783 17 6 -0.014299551 -0.022774407 -0.037367742 18 1 -0.002352090 0.000076221 -0.009400241 19 8 0.005165466 -0.001241785 -0.018929040 20 8 0.005215119 0.000880439 -0.018991592 21 6 0.009467819 0.000250357 -0.002993050 22 1 -0.000051541 0.000024131 -0.000292497 23 1 0.008880745 0.000040887 -0.006405838 ------------------------------------------------------------------- Cartesian Forces: Max 0.043617851 RMS 0.013377499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043969470 RMS 0.007453432 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= -4.86D-02 DEPred=-4.55D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-01 DXNew= 8.4853D-01 2.3725D+00 Trust test= 1.07D+00 RLast= 7.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01208 0.01295 0.01413 0.01526 0.01643 Eigenvalues --- 0.01879 0.01992 0.02059 0.02391 0.02502 Eigenvalues --- 0.02741 0.03163 0.03217 0.03433 0.04761 Eigenvalues --- 0.05494 0.06113 0.06280 0.07334 0.07724 Eigenvalues --- 0.07826 0.08234 0.08937 0.09095 0.10706 Eigenvalues --- 0.11200 0.11600 0.15135 0.15668 0.15762 Eigenvalues --- 0.15813 0.15938 0.15989 0.18461 0.19043 Eigenvalues --- 0.20037 0.21629 0.21832 0.26345 0.29896 Eigenvalues --- 0.30678 0.31094 0.33289 0.33692 0.33750 Eigenvalues --- 0.33903 0.34488 0.34961 0.34965 0.35092 Eigenvalues --- 0.35097 0.35864 0.36188 0.36305 0.38001 Eigenvalues --- 0.39142 0.43240 0.49732 0.53451 0.56004 Eigenvalues --- 0.562261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.15058152D-02 EMin= 1.20839449D-02 Quartic linear search produced a step of 1.03761. Iteration 1 RMS(Cart)= 0.08708438 RMS(Int)= 0.01877230 Iteration 2 RMS(Cart)= 0.02296625 RMS(Int)= 0.00390017 Iteration 3 RMS(Cart)= 0.00027564 RMS(Int)= 0.00389773 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00389773 Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57492 0.00151 0.01378 -0.00251 0.01173 2.58666 R2 2.69254 0.00795 -0.02019 0.05232 0.03311 2.72565 R3 2.05491 -0.00134 -0.00084 -0.00636 -0.00721 2.04770 R4 2.06890 0.00188 0.00928 0.00351 0.01279 2.08169 R5 2.81412 0.00777 0.00431 0.03653 0.04046 2.85457 R6 4.14873 0.04397 0.00000 0.00000 0.00000 4.14873 R7 2.57457 0.00151 0.01351 -0.00239 0.01156 2.58613 R8 2.06882 0.00191 0.00930 0.00362 0.01292 2.08174 R9 2.81359 0.00777 0.00407 0.03668 0.04036 2.85396 R10 4.15986 0.04372 0.00000 0.00000 0.00000 4.15986 R11 2.05496 -0.00133 -0.00081 -0.00636 -0.00717 2.04779 R12 2.07990 -0.00059 -0.00959 0.00428 -0.00531 2.07459 R13 2.27149 -0.01710 -0.03361 -0.06824 -0.10272 2.16877 R14 2.91016 0.00015 -0.09220 0.05767 -0.03784 2.87232 R15 3.21367 0.02933 0.25436 0.09521 0.34960 3.56328 R16 2.07994 -0.00061 -0.00960 0.00417 -0.00543 2.07451 R17 2.26846 -0.01663 -0.03356 -0.06577 -0.10016 2.16830 R18 3.21646 0.02944 0.25492 0.09606 0.35105 3.56750 R19 2.02056 -0.00075 -0.01918 0.00978 -0.00939 2.01117 R20 2.60952 -0.00856 -0.01810 -0.00467 -0.02071 2.58881 R21 2.71612 -0.00930 -0.02666 -0.00709 -0.03308 2.68303 R22 2.02081 -0.00074 -0.01906 0.00973 -0.00934 2.01148 R23 2.71704 -0.00946 -0.02639 -0.00805 -0.03375 2.68329 R24 2.76485 -0.00959 -0.05485 0.00830 -0.04633 2.71852 R25 2.76329 -0.00922 -0.05398 0.00911 -0.04466 2.71862 R26 2.09116 -0.00022 -0.01464 0.01053 -0.00411 2.08705 R27 2.06019 -0.00014 -0.01844 0.01308 -0.00536 2.05483 A1 2.05558 0.00213 -0.03683 0.03858 -0.00679 2.04879 A2 2.14464 -0.00231 0.01892 -0.03377 -0.01311 2.13153 A3 2.07998 0.00005 0.01509 -0.00685 0.01015 2.09013 A4 2.06646 0.00222 -0.01862 0.03063 0.00899 2.07545 A5 2.23762 -0.00557 0.03342 -0.07317 -0.05481 2.18281 A6 1.96376 0.00262 -0.02987 0.04166 0.00961 1.97336 A7 2.06610 0.00224 -0.01873 0.03098 0.00937 2.07548 A8 2.23851 -0.00562 0.03376 -0.07379 -0.05492 2.18359 A9 1.96359 0.00266 -0.02977 0.04201 0.01018 1.97376 A10 2.05588 0.00212 -0.03681 0.03838 -0.00695 2.04893 A11 2.07986 0.00005 0.01511 -0.00678 0.01029 2.09015 A12 2.14447 -0.00229 0.01889 -0.03354 -0.01287 2.13160 A13 1.95607 -0.00219 0.03107 -0.03075 0.00237 1.95845 A14 1.77112 0.00064 -0.04571 0.02349 -0.01707 1.75406 A15 1.96871 0.00252 -0.01618 0.02741 0.00422 1.97292 A16 1.85172 -0.00067 -0.00284 0.00044 -0.00236 1.84935 A17 1.94933 0.00044 0.01385 -0.00263 0.01395 1.96329 A18 1.95631 -0.00098 0.01682 -0.01817 -0.00493 1.95138 A19 2.25140 0.00410 -0.01295 -0.02993 -0.04304 2.20835 A20 1.96952 0.00243 -0.01629 0.02629 0.00300 1.97252 A21 1.95600 -0.00219 0.03114 -0.03121 0.00206 1.95806 A22 1.77148 0.00072 -0.04643 0.02517 -0.01616 1.75532 A23 1.95028 0.00043 0.01394 -0.00372 0.01294 1.96322 A24 1.95399 -0.00096 0.01709 -0.01648 -0.00291 1.95109 A25 1.85179 -0.00066 -0.00252 0.00014 -0.00239 1.84941 A26 2.25301 0.00395 -0.01473 -0.02995 -0.04468 2.20832 A27 2.39430 0.00158 0.04662 -0.02356 0.00902 2.40332 A28 1.95988 -0.00388 -0.06934 0.00912 -0.06626 1.89363 A29 1.89992 0.00148 -0.00239 0.01309 0.00842 1.90834 A30 2.39444 0.00153 0.04649 -0.02381 0.00841 2.40286 A31 1.89975 0.00156 -0.00238 0.01304 0.00826 1.90801 A32 1.95930 -0.00392 -0.06978 0.00957 -0.06635 1.89295 A33 1.59383 0.00267 0.00087 -0.00399 0.00017 1.59400 A34 1.51388 -0.00106 0.04796 0.01159 0.05871 1.57258 A35 1.89709 -0.00352 -0.00035 -0.02200 -0.02487 1.87222 A36 1.59551 0.00263 -0.00029 -0.00266 0.00033 1.59584 A37 1.51943 -0.00103 0.04716 0.01078 0.05706 1.57649 A38 1.89787 -0.00365 -0.00042 -0.02278 -0.02576 1.87211 A39 1.82040 0.00474 0.02204 0.02587 0.04369 1.86408 A40 1.88560 -0.00184 -0.02152 0.00574 -0.01580 1.86979 A41 1.96563 -0.00270 -0.01356 -0.02931 -0.03994 1.92569 A42 1.88579 -0.00180 -0.02030 0.00504 -0.01528 1.87051 A43 1.96541 -0.00267 -0.01345 -0.02872 -0.03922 1.92619 A44 1.93513 0.00421 0.04354 0.02322 0.06632 2.00145 D1 -3.11154 0.00085 0.01339 0.04156 0.05315 -3.05839 D2 0.23261 0.00519 0.17554 0.04146 0.21441 0.44702 D3 -0.05365 -0.00088 -0.04742 0.01294 -0.03455 -0.08820 D4 -2.99268 0.00345 0.11473 0.01284 0.12671 -2.86597 D5 0.00012 -0.00005 -0.00039 -0.00119 -0.00155 -0.00143 D6 3.06128 -0.00178 -0.05846 -0.02901 -0.08675 2.97453 D7 -3.06097 0.00174 0.05800 0.02778 0.08511 -2.97586 D8 0.00018 0.00000 -0.00007 -0.00003 -0.00009 0.00009 D9 -0.22463 -0.00490 -0.16930 -0.03632 -0.20589 -0.43051 D10 1.99539 -0.00412 -0.13795 -0.04571 -0.18382 1.81158 D11 -2.31870 -0.00536 -0.15211 -0.04453 -0.19419 -2.51289 D12 3.10973 -0.00080 -0.01514 -0.03628 -0.05327 3.05645 D13 -0.95344 -0.00002 0.01622 -0.04567 -0.03120 -0.98464 D14 1.01565 -0.00126 0.00206 -0.04449 -0.04157 0.97408 D15 3.11054 -0.00082 -0.01393 -0.04094 -0.05309 3.05744 D16 0.05258 0.00086 0.04654 -0.01351 0.03312 0.08570 D17 -0.23131 -0.00514 -0.17472 -0.04034 -0.21247 -0.44377 D18 2.99392 -0.00346 -0.11424 -0.01292 -0.12625 2.86767 D19 -1.99777 0.00409 0.13698 0.04454 0.18167 -1.81610 D20 2.31657 0.00538 0.15117 0.04372 0.19237 2.50893 D21 0.22035 0.00495 0.16816 0.03797 0.20643 0.42678 D22 0.95323 0.00000 -0.01591 0.04498 0.03080 0.98402 D23 -1.01562 0.00130 -0.00173 0.04415 0.04149 -0.97413 D24 -3.11184 0.00087 0.01527 0.03840 0.05555 -3.05629 D25 -0.93091 -0.00211 0.03652 0.03469 0.07630 -0.85462 D26 -2.97714 0.00029 0.02309 0.05848 0.08175 -2.89539 D27 1.17405 0.00077 -0.00184 0.07227 0.06905 1.24310 D28 0.00257 -0.00004 0.00053 -0.00126 -0.00074 0.00183 D29 -2.22047 0.00057 -0.03997 0.02271 -0.01712 -2.23759 D30 1.98822 0.00178 -0.05720 0.03622 -0.02092 1.96730 D31 2.22426 -0.00058 0.04086 -0.02279 0.01793 2.24220 D32 0.00122 0.00004 0.00037 0.00118 0.00156 0.00278 D33 -2.07327 0.00124 -0.01686 0.01469 -0.00224 -2.07552 D34 -1.98360 -0.00180 0.05753 -0.03636 0.02109 -1.96251 D35 2.07654 -0.00118 0.01704 -0.01239 0.00472 2.08126 D36 0.00205 0.00002 -0.00019 0.00112 0.00091 0.00297 D37 0.21647 -0.00255 0.01596 -0.07632 -0.05789 0.15858 D38 -1.68061 0.00124 0.01631 -0.05373 -0.03317 -1.71378 D39 0.92020 0.00218 -0.03451 -0.03318 -0.07288 0.84731 D40 -1.18483 -0.00066 0.00414 -0.07115 -0.06569 -1.25052 D41 2.96653 -0.00018 -0.02120 -0.05687 -0.07832 2.88821 D42 -0.20719 0.00242 -0.01598 0.06997 0.05144 -0.15575 D43 1.68916 -0.00126 -0.01655 0.04821 0.02744 1.71660 D44 0.00215 0.00005 0.00139 0.00081 0.00222 0.00437 D45 2.85128 -0.00464 -0.18275 -0.00136 -0.19345 2.65783 D46 -2.85009 0.00471 0.18329 0.00388 0.19650 -2.65358 D47 -0.00096 0.00002 -0.00085 0.00170 0.00084 -0.00012 D48 1.74698 0.00553 0.12975 0.02783 0.14886 1.89584 D49 -3.01127 0.00530 0.17946 0.03811 0.20847 -2.80280 D50 -1.60578 0.00288 0.00440 0.01937 0.02372 -1.58206 D51 -0.08084 0.00266 0.05411 0.02965 0.08333 0.00249 D52 1.60083 -0.00292 -0.00171 -0.02162 -0.02325 1.57759 D53 0.08234 -0.00268 -0.05264 -0.03238 -0.08463 -0.00230 D54 -1.75408 -0.00558 -0.12855 -0.02960 -0.14932 -1.90340 D55 3.01062 -0.00535 -0.17948 -0.04036 -0.21071 2.79991 D56 -1.70216 0.00116 0.06245 0.04609 0.11026 -1.59190 D57 0.30125 0.00058 0.04084 0.06661 0.10650 0.40774 D58 2.44448 0.00285 0.07196 0.08084 0.15293 2.59740 D59 -0.12629 0.00382 0.07966 0.04700 0.13004 0.00375 D60 1.87712 0.00324 0.05805 0.06752 0.12628 2.00340 D61 -2.26284 0.00551 0.08916 0.08176 0.17271 -2.09013 D62 1.70525 -0.00120 -0.06445 -0.04409 -0.11028 1.59498 D63 -0.29802 -0.00060 -0.04197 -0.06512 -0.10616 -0.40418 D64 -2.44124 -0.00291 -0.07404 -0.07923 -0.15341 -2.59465 D65 0.12577 -0.00381 -0.08019 -0.04604 -0.12959 -0.00382 D66 -1.87751 -0.00320 -0.05771 -0.06707 -0.12547 -2.00298 D67 2.26246 -0.00552 -0.08978 -0.08118 -0.17272 2.08974 Item Value Threshold Converged? Maximum Force 0.026557 0.000450 NO RMS Force 0.005105 0.000300 NO Maximum Displacement 0.356663 0.001800 NO RMS Displacement 0.098728 0.001200 NO Predicted change in Energy=-2.438091D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339271 0.720927 0.087797 2 6 0 0.128444 1.351009 -0.014713 3 6 0 0.127800 -1.350678 -0.014615 4 6 0 1.338826 -0.721426 0.086911 5 1 0 2.276972 1.258473 0.010703 6 1 0 0.104776 2.449296 -0.096503 7 1 0 0.103503 -2.448811 -0.098619 8 1 0 2.276232 -1.259496 0.009240 9 6 0 -1.196324 -0.759546 0.407419 10 1 0 -1.555159 -1.180206 1.355839 11 1 0 -1.884267 -1.184886 -0.406799 12 6 0 -1.195816 0.760421 0.408817 13 1 0 -1.551730 1.179486 1.358995 14 1 0 -1.885818 1.187305 -0.402495 15 6 0 -0.252431 -0.676739 -2.075432 16 1 0 0.423100 -1.463361 -2.315304 17 6 0 -0.253098 0.693199 -2.074216 18 1 0 0.421064 1.480694 -2.315797 19 8 0 -1.579557 1.162523 -2.265163 20 8 0 -1.578173 -1.147415 -2.267016 21 6 0 -2.427296 0.007180 -2.391780 22 1 0 -3.108355 0.006555 -1.522354 23 1 0 -2.925209 0.007981 -3.358450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368800 0.000000 3 C 2.402019 2.701687 0.000000 4 C 1.442353 2.402153 1.368521 0.000000 5 H 1.083597 2.150670 3.380422 2.192242 0.000000 6 H 2.131948 1.101582 3.800925 3.407345 2.479514 7 H 3.407215 3.800828 1.101610 2.131737 4.298823 8 H 2.192291 3.380577 2.150498 1.083642 2.517969 9 C 2.953507 2.527380 1.510250 2.555615 4.036530 10 H 3.687813 3.334664 2.177052 3.193088 4.737275 11 H 3.777293 3.261211 2.056625 3.293459 4.843575 12 C 2.555637 1.510575 2.527448 2.953627 3.530837 13 H 3.191255 2.177035 3.333070 3.686052 4.059937 14 H 3.295314 2.057772 3.262893 3.779035 4.183853 15 C 3.027630 2.916057 2.201304 2.685112 3.807215 16 H 3.374222 3.646947 2.322298 2.675754 4.031815 17 C 2.685275 2.195413 2.926511 3.034115 3.326812 18 H 2.682837 2.323237 3.660343 3.385945 2.984356 19 O 3.775048 2.831488 3.781033 4.195054 4.479017 20 O 4.188952 3.771940 2.832837 3.772442 5.083153 21 C 4.565606 3.740071 3.744757 4.567105 5.428425 22 H 4.783753 3.815417 3.819432 4.785093 5.737536 23 H 5.529077 4.723251 4.727372 5.530329 6.322786 6 7 8 9 10 6 H 0.000000 7 H 4.898107 0.000000 8 H 4.299016 2.479285 0.000000 9 C 3.499066 2.190717 3.530884 0.000000 10 H 4.247112 2.544792 4.061917 1.097824 0.000000 11 H 4.154497 2.375650 4.181914 1.147663 1.793105 12 C 2.190704 3.499271 4.036688 1.519969 2.189066 13 H 2.544583 4.246054 4.735374 2.188985 2.359697 14 H 2.376703 4.155849 4.845516 2.218467 2.967521 15 C 3.716967 2.678567 3.328603 2.657507 3.704619 16 H 4.509245 2.446824 2.979793 3.245168 4.179830 17 C 2.668950 3.728588 3.814618 3.026327 4.119500 18 H 2.442026 4.523023 4.044266 3.879501 4.946389 19 O 3.032466 4.535233 5.089813 3.314199 4.312845 20 O 4.525458 3.037040 4.477760 2.729259 3.623077 21 C 4.200430 4.206593 5.430703 3.152567 4.026805 22 H 4.280683 4.286243 5.739551 2.822552 3.479198 23 H 5.077512 5.082855 6.324778 4.214251 5.051074 11 12 13 14 15 11 H 0.000000 12 C 2.218877 0.000000 13 H 2.969657 1.097783 0.000000 14 H 2.372196 1.147414 1.792908 0.000000 15 C 2.388607 3.021076 4.114491 2.990207 0.000000 16 H 3.007305 3.871297 4.938124 4.001997 1.064263 17 C 2.994694 2.656820 3.702682 2.388424 1.369938 18 H 4.008010 3.249095 4.181715 3.011397 2.272859 19 O 3.009434 2.731138 3.624305 1.887841 2.275993 20 O 1.885605 3.308492 4.308494 3.003665 1.419800 21 C 2.378245 3.150755 4.026068 2.375531 2.301708 22 H 2.040193 2.820557 3.478652 2.035400 2.988159 23 H 3.349438 4.212988 5.051054 3.347956 3.042814 16 17 18 19 20 16 H 0.000000 17 C 2.272909 0.000000 18 H 2.944056 1.064427 0.000000 19 O 3.302790 1.419937 2.026397 0.000000 20 O 2.026634 2.276149 3.302467 2.309939 0.000000 21 C 3.208286 2.301870 3.207830 1.438579 1.438633 22 H 3.906482 2.988064 3.906334 2.055542 2.056120 23 H 3.803180 3.042854 3.801783 2.083032 2.083429 21 22 23 21 C 0.000000 22 H 1.104420 0.000000 23 H 1.087368 1.845208 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 2.088581 0.727977 -0.585646 2 6 0 1.145692 1.350795 0.186800 3 6 0 1.155483 -1.350845 0.174301 4 6 0 2.093082 -0.714350 -0.592923 5 1 0 2.705971 1.271261 -1.291235 6 1 0 1.067619 2.448986 0.149860 7 1 0 1.083696 -2.449035 0.125625 8 1 0 2.713913 -1.246664 -1.303903 9 6 0 0.496619 -0.768102 1.401966 10 1 0 0.900947 -1.191720 2.330558 11 1 0 -0.562472 -1.196924 1.294411 12 6 0 0.492226 0.751839 1.409940 13 1 0 0.896710 1.167946 2.341807 14 1 0 -0.569532 1.175210 1.310011 15 6 0 -0.554793 -0.677504 -1.037024 16 1 0 -0.233930 -1.459817 -1.683312 17 6 0 -0.559588 0.692403 -1.029085 18 1 0 -0.246833 1.484171 -1.668062 19 8 0 -1.646446 1.153838 -0.240391 20 8 0 -1.638034 -1.156047 -0.253815 21 6 0 -2.338760 -0.006516 0.253362 22 1 0 -2.222308 -0.011993 1.351612 23 1 0 -3.369194 -0.007926 -0.093875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9480834 1.1279739 1.0369952 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 386.3584631913 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= 0.999706 -0.000416 -0.024234 -0.000481 Ang= -2.78 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) = 0.936290099804E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004964273 -0.010589872 -0.000367673 2 6 0.009454942 0.013898116 0.029164478 3 6 0.009479615 -0.013916804 0.029040171 4 6 -0.004916640 0.010677512 -0.000192378 5 1 0.000166046 -0.000739968 0.000739192 6 1 -0.000766804 -0.003903892 -0.002683479 7 1 -0.000789031 0.003956485 -0.002709471 8 1 0.000165082 0.000750622 0.000715337 9 6 -0.000463646 -0.011540849 -0.014011845 10 1 0.003057927 -0.000052748 0.002647310 11 1 -0.005827993 0.005361958 0.020220813 12 6 -0.000429703 0.011461698 -0.013957797 13 1 0.003053080 0.000057409 0.002664350 14 1 -0.005742873 -0.005362699 0.020198974 15 6 -0.003305268 -0.000214413 -0.025042333 16 1 0.006181190 -0.000497290 0.000076033 17 6 -0.003190507 0.000083017 -0.024738587 18 1 0.006190178 0.000487918 0.000143995 19 8 0.004924079 0.007426444 -0.009441705 20 8 0.004915637 -0.007307422 -0.009544835 21 6 -0.014695379 0.000037938 0.003666080 22 1 -0.003279422 -0.000043168 -0.000989598 23 1 0.000783762 -0.000029990 -0.005597033 ------------------------------------------------------------------- Cartesian Forces: Max 0.029164478 RMS 0.009449971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022876563 RMS 0.004251821 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= -2.94D-02 DEPred=-2.44D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 1.4270D+00 3.2685D+00 Trust test= 1.21D+00 RLast= 1.09D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01244 0.01326 0.01500 0.01532 0.01758 Eigenvalues --- 0.02017 0.02029 0.02106 0.02360 0.02572 Eigenvalues --- 0.02818 0.03023 0.03141 0.03437 0.04862 Eigenvalues --- 0.05704 0.06063 0.06188 0.06631 0.07789 Eigenvalues --- 0.07921 0.07969 0.09100 0.09168 0.10689 Eigenvalues --- 0.11075 0.11261 0.13978 0.14835 0.15179 Eigenvalues --- 0.15197 0.15733 0.15874 0.18221 0.19061 Eigenvalues --- 0.19908 0.20850 0.21952 0.26344 0.29476 Eigenvalues --- 0.30842 0.31110 0.33270 0.33613 0.33750 Eigenvalues --- 0.33874 0.34503 0.34965 0.34980 0.35094 Eigenvalues --- 0.35097 0.36188 0.36210 0.36465 0.38167 Eigenvalues --- 0.39502 0.43332 0.51288 0.52640 0.56042 Eigenvalues --- 0.583011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-9.30759981D-03 EMin= 1.24401631D-02 Quartic linear search produced a step of 0.28634. Iteration 1 RMS(Cart)= 0.05154850 RMS(Int)= 0.00219236 Iteration 2 RMS(Cart)= 0.00207814 RMS(Int)= 0.00125707 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00125706 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125706 Iteration 1 RMS(Cart)= 0.00010816 RMS(Int)= 0.00001644 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00001693 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58666 -0.00323 0.00336 -0.00503 -0.00143 2.58523 R2 2.72565 -0.00915 0.00948 -0.03892 -0.02895 2.69670 R3 2.04770 -0.00028 -0.00206 -0.00046 -0.00252 2.04518 R4 2.08169 -0.00368 0.00366 -0.01172 -0.00806 2.07363 R5 2.85457 -0.00126 0.01158 -0.00689 0.00451 2.85908 R6 4.14873 0.02288 0.00000 0.00000 0.00000 4.14873 R7 2.58613 -0.00310 0.00331 -0.00470 -0.00118 2.58495 R8 2.08174 -0.00372 0.00370 -0.01188 -0.00818 2.07356 R9 2.85396 -0.00121 0.01156 -0.00668 0.00468 2.85864 R10 4.15986 0.02270 0.00000 0.00000 0.00000 4.15986 R11 2.04779 -0.00028 -0.00205 -0.00047 -0.00253 2.04526 R12 2.07459 0.00131 -0.00152 0.00277 0.00125 2.07583 R13 2.16877 -0.00374 -0.02941 -0.02059 -0.05017 2.11860 R14 2.87232 0.00896 -0.01083 0.01168 -0.00111 2.87122 R15 3.56328 0.01472 0.10011 0.09209 0.19282 3.75609 R16 2.07451 0.00134 -0.00156 0.00289 0.00133 2.07584 R17 2.16830 -0.00398 -0.02868 -0.02261 -0.05141 2.11689 R18 3.56750 0.01464 0.10052 0.09037 0.19131 3.75881 R19 2.01117 0.00427 -0.00269 0.01061 0.00792 2.01909 R20 2.58881 0.00742 -0.00593 0.01515 0.00947 2.59828 R21 2.68303 0.00578 -0.00947 0.01335 0.00385 2.68689 R22 2.01148 0.00425 -0.00267 0.01055 0.00787 2.01935 R23 2.68329 0.00608 -0.00966 0.01461 0.00491 2.68821 R24 2.71852 0.00971 -0.01326 0.02480 0.01256 2.73108 R25 2.71862 0.00961 -0.01279 0.02463 0.01275 2.73138 R26 2.08705 0.00124 -0.00118 0.00129 0.00011 2.08716 R27 2.05483 0.00462 -0.00153 0.01223 0.01069 2.06552 A1 2.04879 0.00413 -0.00194 0.00779 0.00274 2.05153 A2 2.13153 -0.00121 -0.00375 0.00328 0.00043 2.13197 A3 2.09013 -0.00284 0.00291 -0.01126 -0.00755 2.08257 A4 2.07545 0.00238 0.00257 0.01386 0.01675 2.09220 A5 2.18281 -0.00403 -0.01569 -0.01126 -0.03088 2.15193 A6 1.97336 0.00171 0.00275 0.00416 0.00688 1.98024 A7 2.07548 0.00239 0.00268 0.01382 0.01686 2.09233 A8 2.18359 -0.00398 -0.01573 -0.01071 -0.03032 2.15327 A9 1.97376 0.00166 0.00291 0.00382 0.00673 1.98050 A10 2.04893 0.00417 -0.00199 0.00821 0.00309 2.05202 A11 2.09015 -0.00288 0.00295 -0.01165 -0.00790 2.08225 A12 2.13160 -0.00122 -0.00368 0.00295 0.00019 2.13180 A13 1.95845 -0.00246 0.00068 -0.02926 -0.02925 1.92919 A14 1.75406 0.00399 -0.00489 0.05862 0.05723 1.81129 A15 1.97292 -0.00031 0.00121 -0.00324 -0.00419 1.96873 A16 1.84935 -0.00036 -0.00068 0.01225 0.01260 1.86196 A17 1.96329 -0.00011 0.00400 -0.01381 -0.00838 1.95491 A18 1.95138 -0.00035 -0.00141 -0.01650 -0.02181 1.92957 A19 2.20835 0.00027 -0.01232 -0.04076 -0.05424 2.15411 A20 1.97252 -0.00007 0.00086 -0.00172 -0.00312 1.96939 A21 1.95806 -0.00256 0.00059 -0.02853 -0.02851 1.92955 A22 1.75532 0.00374 -0.00463 0.05350 0.05243 1.80774 A23 1.96322 -0.00014 0.00371 -0.01257 -0.00729 1.95592 A24 1.95109 -0.00030 -0.00083 -0.01716 -0.02177 1.92932 A25 1.84941 -0.00032 -0.00068 0.01382 0.01403 1.86343 A26 2.20832 0.00013 -0.01279 -0.04433 -0.05820 2.15013 A27 2.40332 -0.00336 0.00258 -0.01793 -0.01728 2.38604 A28 1.89363 0.00415 -0.01897 0.02717 0.00673 1.90036 A29 1.90834 -0.00031 0.00241 -0.00177 0.00043 1.90877 A30 2.40286 -0.00339 0.00241 -0.01913 -0.01868 2.38418 A31 1.90801 -0.00037 0.00237 -0.00203 0.00000 1.90801 A32 1.89295 0.00420 -0.01900 0.02633 0.00577 1.89872 A33 1.59400 0.00145 0.00005 -0.00360 -0.00273 1.59128 A34 1.57258 -0.00109 0.01681 -0.00483 0.01115 1.58373 A35 1.87222 0.00209 -0.00712 0.00934 0.00108 1.87330 A36 1.59584 0.00130 0.00009 -0.00701 -0.00589 1.58995 A37 1.57649 -0.00114 0.01634 -0.00337 0.01205 1.58854 A38 1.87211 0.00221 -0.00738 0.00977 0.00112 1.87323 A39 1.86408 -0.00363 0.01251 -0.01535 -0.00419 1.85989 A40 1.86979 0.00160 -0.00452 0.01452 0.01013 1.87993 A41 1.92569 0.00037 -0.01144 -0.01074 -0.02192 1.90377 A42 1.87051 0.00165 -0.00437 0.01490 0.01060 1.88111 A43 1.92619 0.00022 -0.01123 -0.01206 -0.02295 1.90324 A44 2.00145 -0.00042 0.01899 0.00825 0.02729 2.02875 D1 -3.05839 0.00061 0.01522 0.03857 0.05437 -3.00402 D2 0.44702 0.00000 0.06139 0.01432 0.07620 0.52322 D3 -0.08820 0.00086 -0.00989 0.03618 0.02653 -0.06167 D4 -2.86597 0.00025 0.03628 0.01193 0.04835 -2.81762 D5 -0.00143 0.00002 -0.00044 0.00128 0.00084 -0.00059 D6 2.97453 0.00036 -0.02484 -0.00158 -0.02696 2.94757 D7 -2.97586 -0.00037 0.02437 0.00217 0.02708 -2.94878 D8 0.00009 -0.00003 -0.00003 -0.00068 -0.00071 -0.00062 D9 -0.43051 0.00096 -0.05895 -0.01310 -0.07258 -0.50309 D10 1.81158 -0.00150 -0.05263 -0.05671 -0.10876 1.70282 D11 -2.51289 -0.00087 -0.05560 -0.02380 -0.07697 -2.58986 D12 3.05645 0.00018 -0.01525 -0.03813 -0.05443 3.00202 D13 -0.98464 -0.00228 -0.00893 -0.08174 -0.09062 -1.07526 D14 0.97408 -0.00165 -0.01190 -0.04883 -0.05883 0.91526 D15 3.05744 -0.00069 -0.01520 -0.04057 -0.05639 3.00105 D16 0.08570 -0.00088 0.00948 -0.03618 -0.02695 0.05875 D17 -0.44377 -0.00005 -0.06084 -0.01556 -0.07689 -0.52067 D18 2.86767 -0.00025 -0.03615 -0.01117 -0.04745 2.82022 D19 -1.81610 0.00152 0.05202 0.05808 0.10949 -1.70661 D20 2.50893 0.00078 0.05508 0.02456 0.07715 2.58608 D21 0.42678 -0.00103 0.05911 0.01075 0.07038 0.49715 D22 0.98402 0.00234 0.00882 0.08386 0.09261 1.07663 D23 -0.97413 0.00160 0.01188 0.05033 0.06026 -0.91386 D24 -3.05629 -0.00021 0.01591 0.03653 0.05349 -3.00280 D25 -0.85462 -0.00048 0.02185 0.04101 0.06316 -0.79146 D26 -2.89539 0.00070 0.02341 0.04450 0.06578 -2.82961 D27 1.24310 0.00128 0.01977 0.06331 0.08086 1.32396 D28 0.00183 0.00005 -0.00021 0.00186 0.00166 0.00348 D29 -2.23759 0.00378 -0.00490 0.05385 0.04934 -2.18825 D30 1.96730 0.00449 -0.00599 0.05671 0.05126 2.01856 D31 2.24220 -0.00372 0.00514 -0.05358 -0.04880 2.19340 D32 0.00278 0.00000 0.00045 -0.00160 -0.00112 0.00166 D33 -2.07552 0.00071 -0.00064 0.00127 0.00080 -2.07472 D34 -1.96251 -0.00451 0.00604 -0.05886 -0.05326 -2.01577 D35 2.08126 -0.00078 0.00135 -0.00688 -0.00558 2.07568 D36 0.00297 -0.00007 0.00026 -0.00401 -0.00366 -0.00069 D37 0.15858 -0.00045 -0.01658 -0.04339 -0.05870 0.09988 D38 -1.71378 -0.00265 -0.00950 -0.05297 -0.06004 -1.77381 D39 0.84731 0.00075 -0.02087 -0.03940 -0.06046 0.78685 D40 -1.25052 -0.00117 -0.01881 -0.06024 -0.07663 -1.32715 D41 2.88821 -0.00062 -0.02243 -0.04361 -0.06380 2.82441 D42 -0.15575 0.00084 0.01473 0.05461 0.06818 -0.08757 D43 1.71660 0.00292 0.00786 0.06380 0.06949 1.78610 D44 0.00437 0.00003 0.00063 0.00128 0.00187 0.00624 D45 2.65783 0.00273 -0.05539 0.02516 -0.03051 2.62732 D46 -2.65358 -0.00280 0.05627 -0.02955 0.02694 -2.62664 D47 -0.00012 -0.00010 0.00024 -0.00568 -0.00544 -0.00556 D48 1.89584 0.00129 0.04263 0.00531 0.04771 1.94355 D49 -2.80280 0.00057 0.05969 -0.00012 0.05854 -2.74427 D50 -1.58206 0.00139 0.00679 0.01576 0.02328 -1.55877 D51 0.00249 0.00067 0.02386 0.01034 0.03411 0.03659 D52 1.57759 -0.00115 -0.00666 -0.00719 -0.01455 1.56304 D53 -0.00230 -0.00052 -0.02423 -0.00125 -0.02541 -0.02771 D54 -1.90340 -0.00116 -0.04276 -0.00183 -0.04441 -1.94780 D55 2.79991 -0.00053 -0.06033 0.00410 -0.05527 2.74464 D56 -1.59190 -0.00030 0.03157 0.01265 0.04473 -1.54717 D57 0.40774 0.00061 0.03049 0.02930 0.05973 0.46747 D58 2.59740 0.00141 0.04379 0.04247 0.08629 2.68369 D59 0.00375 0.00090 0.03724 0.00747 0.04537 0.04912 D60 2.00340 0.00182 0.03616 0.02412 0.06037 2.06376 D61 -2.09013 0.00261 0.04945 0.03729 0.08692 -2.00320 D62 1.59498 0.00008 -0.03158 -0.01905 -0.05095 1.54402 D63 -0.40418 -0.00081 -0.03040 -0.03545 -0.06564 -0.46982 D64 -2.59465 -0.00154 -0.04393 -0.04803 -0.09184 -2.68649 D65 -0.00382 -0.00096 -0.03711 -0.01080 -0.04856 -0.05238 D66 -2.00298 -0.00185 -0.03593 -0.02720 -0.06325 -2.06623 D67 2.08974 -0.00257 -0.04946 -0.03978 -0.08945 2.00029 Item Value Threshold Converged? Maximum Force 0.013323 0.000450 NO RMS Force 0.003191 0.000300 NO Maximum Displacement 0.176228 0.001800 NO RMS Displacement 0.051576 0.001200 NO Predicted change in Energy=-6.440181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336015 0.717641 0.129073 2 6 0 0.132778 1.348891 -0.029944 3 6 0 0.136541 -1.343913 -0.031788 4 6 0 1.337827 -0.709390 0.127687 5 1 0 2.277159 1.248906 0.071668 6 1 0 0.100220 2.437421 -0.164663 7 1 0 0.107237 -2.431891 -0.171331 8 1 0 2.280491 -1.237865 0.068655 9 6 0 -1.180681 -0.759771 0.428702 10 1 0 -1.465388 -1.173936 1.405470 11 1 0 -1.921571 -1.152212 -0.315587 12 6 0 -1.181804 0.759606 0.432295 13 1 0 -1.465382 1.169760 1.411085 14 1 0 -1.922234 1.153884 -0.310120 15 6 0 -0.275774 -0.687655 -2.092142 16 1 0 0.403420 -1.466821 -2.362680 17 6 0 -0.269738 0.687258 -2.084223 18 1 0 0.416040 1.462259 -2.350634 19 8 0 -1.596446 1.164837 -2.272303 20 8 0 -1.606651 -1.152205 -2.278119 21 6 0 -2.449910 0.010563 -2.439405 22 1 0 -3.183253 0.012518 -1.613524 23 1 0 -2.862141 0.014601 -3.451705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368042 0.000000 3 C 2.390527 2.692808 0.000000 4 C 1.427033 2.390295 1.367896 0.000000 5 H 1.082262 2.149114 3.363876 2.172650 0.000000 6 H 2.138016 1.097318 3.783843 3.394047 2.491482 7 H 3.394067 3.783511 1.097282 2.137937 4.279706 8 H 2.172485 3.363584 2.148919 1.082306 2.486775 9 C 2.933646 2.526259 1.512728 2.536933 4.014837 10 H 3.613185 3.313488 2.158884 3.115533 4.653584 11 H 3.782319 3.249224 2.086412 3.319075 4.852285 12 C 2.536358 1.512960 2.525510 2.932452 3.511964 13 H 3.113806 2.159345 3.311585 3.610581 3.975792 14 H 3.316531 2.083171 3.248848 3.780405 4.217783 15 C 3.083264 2.926960 2.201303 2.744417 3.866499 16 H 3.442447 3.666489 2.349338 2.765637 4.100259 17 C 2.734601 2.195413 2.916026 3.070413 3.383785 18 H 2.747682 2.340660 3.650996 3.421670 3.062161 19 O 3.816532 2.837652 3.783779 4.228787 4.528365 20 O 4.236765 3.786210 2.849820 3.828046 5.135252 21 C 4.629283 3.777155 3.784304 4.631981 5.494012 22 H 4.894653 3.910203 3.919545 4.898279 5.846763 23 H 5.562441 4.739021 4.746945 5.565604 6.352171 6 7 8 9 10 6 H 0.000000 7 H 4.869322 0.000000 8 H 4.279690 2.491249 0.000000 9 C 3.494971 2.194256 3.512537 0.000000 10 H 4.237728 2.557714 3.977784 1.098484 0.000000 11 H 4.122606 2.403009 4.220462 1.121113 1.780621 12 C 2.194312 3.494517 4.013677 1.519382 2.183134 13 H 2.557549 4.236633 4.650843 2.183854 2.343702 14 H 2.399780 4.122596 4.850446 2.181246 2.927576 15 C 3.690887 2.622704 3.392089 2.679312 3.726250 16 H 4.490692 2.412696 3.080131 3.286504 4.216299 17 C 2.623862 3.678364 3.852875 3.039490 4.131776 18 H 2.414364 4.473157 4.076740 3.900210 4.959598 19 O 2.990032 4.500343 5.126764 3.342515 4.360396 20 O 4.501724 3.002260 4.541427 2.768092 3.686360 21 C 4.191331 4.201041 5.497784 3.229612 4.141905 22 H 4.331345 4.345387 5.851981 2.962670 3.670567 23 H 5.044828 5.056025 6.356750 4.299363 5.191887 11 12 13 14 15 11 H 0.000000 12 C 2.182116 0.000000 13 H 2.929344 1.098487 0.000000 14 H 2.306103 1.120210 1.780873 0.000000 15 C 2.465889 3.047661 4.139778 3.045932 0.000000 16 H 3.113705 3.909194 4.968429 4.060760 1.068454 17 C 3.039782 2.677678 3.725527 2.468993 1.374949 18 H 4.054788 3.285045 4.216140 3.118705 2.273226 19 O 3.050109 2.766043 3.685723 1.989076 2.282184 20 O 1.987639 3.343929 4.361388 3.048059 1.421839 21 C 2.478264 3.227355 4.139964 2.473759 2.309755 22 H 2.152459 2.957925 3.665863 2.142837 3.028655 23 H 3.475826 4.296979 5.189610 3.471448 3.005141 16 17 18 19 20 16 H 0.000000 17 C 2.273925 0.000000 18 H 2.929132 1.068594 0.000000 19 O 3.306548 1.422537 2.035853 0.000000 20 O 2.036300 2.282226 3.306351 2.317072 0.000000 21 C 3.214039 2.310243 3.213872 1.445224 1.445382 22 H 3.951443 3.027442 3.949683 2.068765 2.069768 23 H 3.747596 3.007163 3.748939 2.077503 2.077257 21 22 23 21 C 0.000000 22 H 1.104479 0.000000 23 H 1.093025 1.866019 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 2.112513 0.713919 -0.595062 2 6 0 1.149086 1.346393 0.142042 3 6 0 1.151736 -1.346412 0.144237 4 6 0 2.113501 -0.713113 -0.594059 5 1 0 2.737028 1.243867 -1.302471 6 1 0 1.030266 2.434698 0.067336 7 1 0 1.032853 -2.434623 0.068798 8 1 0 2.738448 -1.242907 -1.301269 9 6 0 0.545883 -0.759687 1.400040 10 1 0 1.035605 -1.171575 2.292893 11 1 0 -0.504109 -1.152637 1.398727 12 6 0 0.546900 0.759695 1.399899 13 1 0 1.038453 1.172125 2.291498 14 1 0 -0.501819 1.153465 1.397786 15 6 0 -0.597232 -0.693662 -1.022281 16 1 0 -0.308016 -1.474223 -1.692112 17 6 0 -0.588024 0.681256 -1.024096 18 1 0 -0.291982 1.454857 -1.699221 19 8 0 -1.659225 1.160161 -0.219864 20 8 0 -1.669439 -1.156873 -0.211458 21 6 0 -2.380231 0.006653 0.268239 22 1 0 -2.314598 0.011162 1.370757 23 1 0 -3.387606 0.009237 -0.155898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9611620 1.1052143 1.0169445 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 385.1197729692 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= 0.999962 0.003768 -0.007702 0.001543 Ang= 1.00 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) = 0.942939959884E-03 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 -0.001715895 -0.001395035 -0.003092785 2 6 0.002768243 0.013845364 0.024622697 3 6 0.002510482 -0.014247040 0.023956152 4 6 -0.001771377 0.001290397 -0.003248678 5 1 0.001255027 0.000943258 0.000711351 6 1 -0.000353053 -0.002516082 -0.001624869 7 1 -0.000323075 0.002480865 -0.001407227 8 1 0.001237098 -0.000951585 0.000740229 9 6 0.003855720 -0.010115242 -0.007910786 10 1 0.001506615 -0.000635955 0.003126530 11 1 -0.007275829 0.000136949 0.009953343 12 6 0.003932790 0.010191446 -0.008097406 13 1 0.001536808 0.000559435 0.003084716 14 1 -0.007833287 -0.000071009 0.009822222 15 6 -0.004448261 0.002075930 -0.020586527 16 1 0.004326840 0.000614842 0.001983211 17 6 -0.004942016 -0.001411914 -0.021896321 18 1 0.004384638 -0.000671815 0.001723861 19 8 0.005028262 0.003036057 -0.004976804 20 8 0.004846145 -0.003156046 -0.005017120 21 6 -0.007005284 0.000040673 0.003026827 22 1 -0.000868732 -0.000085281 -0.002622481 23 1 -0.000651859 0.000041787 -0.002270134 ------------------------------------------------------------------- Cartesian Forces: Max 0.024622697 RMS 0.007152459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016265703 RMS 0.003056442 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.42D-03 DEPred=-6.44D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-01 DXNew= 2.4000D+00 1.7209D+00 Trust test= 1.31D+00 RLast= 5.74D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01265 0.01328 0.01382 0.01571 0.01852 Eigenvalues --- 0.02047 0.02135 0.02205 0.02302 0.02655 Eigenvalues --- 0.02833 0.02996 0.03114 0.03593 0.04643 Eigenvalues --- 0.05177 0.05949 0.06455 0.06508 0.07651 Eigenvalues --- 0.07840 0.07859 0.08911 0.09084 0.10394 Eigenvalues --- 0.10545 0.11103 0.13756 0.14270 0.14990 Eigenvalues --- 0.15032 0.15641 0.15850 0.18170 0.18737 Eigenvalues --- 0.19737 0.20641 0.21793 0.25328 0.29277 Eigenvalues --- 0.30904 0.31107 0.33307 0.33569 0.33750 Eigenvalues --- 0.34328 0.34578 0.34965 0.35027 0.35097 Eigenvalues --- 0.35440 0.36188 0.36193 0.38163 0.38888 Eigenvalues --- 0.39763 0.43423 0.50258 0.52270 0.56098 Eigenvalues --- 0.572001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-5.88326466D-03 EMin= 1.26536541D-02 Quartic linear search produced a step of 0.77238. Iteration 1 RMS(Cart)= 0.05534610 RMS(Int)= 0.00874897 Iteration 2 RMS(Cart)= 0.01197458 RMS(Int)= 0.00186904 Iteration 3 RMS(Cart)= 0.00008822 RMS(Int)= 0.00186858 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00186858 Iteration 1 RMS(Cart)= 0.00023326 RMS(Int)= 0.00004255 Iteration 2 RMS(Cart)= 0.00002522 RMS(Int)= 0.00004508 Iteration 3 RMS(Cart)= 0.00000630 RMS(Int)= 0.00004635 Iteration 4 RMS(Cart)= 0.00000179 RMS(Int)= 0.00004675 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00004687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58523 0.00143 -0.00111 0.00984 0.00883 2.59406 R2 2.69670 0.00410 -0.02236 0.02177 -0.00014 2.69656 R3 2.04518 0.00152 -0.00195 0.00715 0.00520 2.05038 R4 2.07363 -0.00229 -0.00622 -0.00558 -0.01180 2.06183 R5 2.85908 -0.00171 0.00348 -0.00493 -0.00178 2.85730 R6 4.14873 0.01619 0.00000 0.00000 0.00000 4.14873 R7 2.58495 0.00128 -0.00091 0.00879 0.00820 2.59315 R8 2.07356 -0.00227 -0.00632 -0.00547 -0.01179 2.06178 R9 2.85864 -0.00182 0.00362 -0.00593 -0.00246 2.85618 R10 4.15986 0.01627 0.00000 0.00000 0.00000 4.15986 R11 2.04526 0.00150 -0.00195 0.00709 0.00514 2.05040 R12 2.07583 0.00263 0.00096 0.00897 0.00993 2.08576 R13 2.11860 0.00219 -0.03875 -0.00921 -0.04802 2.07057 R14 2.87122 0.01214 -0.00086 0.03641 0.03285 2.90406 R15 3.75609 0.01044 0.14893 0.11903 0.26821 4.02430 R16 2.07584 0.00256 0.00103 0.00859 0.00962 2.08546 R17 2.11689 0.00313 -0.03971 -0.00025 -0.03999 2.07690 R18 3.75881 0.01063 0.14776 0.12593 0.27539 4.03420 R19 2.01909 0.00180 0.00612 -0.00038 0.00574 2.02482 R20 2.59828 0.00256 0.00731 -0.00303 0.00424 2.60252 R21 2.68689 0.00236 0.00298 -0.00317 -0.00049 2.68640 R22 2.01935 0.00190 0.00608 0.00012 0.00621 2.02556 R23 2.68821 0.00158 0.00380 -0.00753 -0.00390 2.68431 R24 2.73108 0.00553 0.00970 0.00074 0.01213 2.74321 R25 2.73138 0.00562 0.00985 0.00082 0.01270 2.74408 R26 2.08716 -0.00138 0.00009 -0.01287 -0.01279 2.07437 R27 2.06552 0.00235 0.00826 0.00236 0.01061 2.07613 A1 2.05153 0.00246 0.00212 0.01343 0.01393 2.06546 A2 2.13197 -0.00130 0.00034 -0.00568 -0.00483 2.12713 A3 2.08257 -0.00096 -0.00583 0.00070 -0.00483 2.07774 A4 2.09220 0.00188 0.01294 0.01235 0.02595 2.11815 A5 2.15193 -0.00288 -0.02385 0.00016 -0.02475 2.12718 A6 1.98024 0.00147 0.00531 0.00532 0.01033 1.99058 A7 2.09233 0.00190 0.01302 0.01200 0.02569 2.11802 A8 2.15327 -0.00310 -0.02342 -0.00268 -0.02710 2.12616 A9 1.98050 0.00160 0.00520 0.00574 0.01074 1.99124 A10 2.05202 0.00245 0.00239 0.01233 0.01330 2.06532 A11 2.08225 -0.00091 -0.00610 0.00196 -0.00401 2.07824 A12 2.13180 -0.00131 0.00015 -0.00488 -0.00438 2.12742 A13 1.92919 -0.00193 -0.02259 -0.01215 -0.03701 1.89218 A14 1.81129 0.00111 0.04420 -0.00390 0.04503 1.85632 A15 1.96873 0.00138 -0.00324 0.01348 0.00930 1.97803 A16 1.86196 0.00069 0.00974 0.01878 0.03023 1.89219 A17 1.95491 -0.00074 -0.00647 -0.00848 -0.01232 1.94259 A18 1.92957 -0.00041 -0.01685 -0.00698 -0.03065 1.89892 A19 2.15411 -0.00229 -0.04190 -0.05913 -0.10292 2.05119 A20 1.96939 0.00083 -0.00241 0.00825 0.00551 1.97490 A21 1.92955 -0.00175 -0.02202 -0.01655 -0.04153 1.88801 A22 1.80774 0.00180 0.04049 0.01616 0.06115 1.86890 A23 1.95592 -0.00071 -0.00563 -0.01478 -0.01820 1.93773 A24 1.92932 -0.00058 -0.01681 -0.00229 -0.02673 1.90258 A25 1.86343 0.00058 0.01083 0.01195 0.02528 1.88872 A26 2.15013 -0.00205 -0.04495 -0.04607 -0.09299 2.05713 A27 2.38604 -0.00315 -0.01335 -0.01347 -0.02633 2.35971 A28 1.90036 0.00336 0.00520 0.01389 0.01855 1.91891 A29 1.90877 0.00043 0.00033 0.00217 0.00259 1.91136 A30 2.38418 -0.00311 -0.01443 -0.00875 -0.02305 2.36113 A31 1.90801 0.00064 0.00000 0.00374 0.00421 1.91222 A32 1.89872 0.00329 0.00446 0.01896 0.02291 1.92163 A33 1.59128 0.00208 -0.00211 0.01629 0.01533 1.60660 A34 1.58373 -0.00011 0.00861 0.00445 0.01083 1.59457 A35 1.87330 0.00027 0.00083 -0.00546 -0.00654 1.86676 A36 1.58995 0.00237 -0.00455 0.02798 0.02359 1.61355 A37 1.58854 -0.00003 0.00931 -0.00212 0.00520 1.59374 A38 1.87323 0.00004 0.00087 -0.00601 -0.00646 1.86678 A39 1.85989 -0.00144 -0.00324 0.00427 0.00016 1.86005 A40 1.87993 0.00125 0.00783 0.00462 0.01219 1.89212 A41 1.90377 -0.00006 -0.01693 -0.00813 -0.02507 1.87870 A42 1.88111 0.00088 0.00818 0.00031 0.00849 1.88960 A43 1.90324 0.00023 -0.01773 -0.00438 -0.02241 1.88083 A44 2.02875 -0.00093 0.02108 0.00368 0.02500 2.05375 D1 -3.00402 0.00019 0.04200 0.00516 0.04911 -2.95490 D2 0.52322 -0.00162 0.05886 -0.05229 0.00836 0.53159 D3 -0.06167 0.00125 0.02049 0.05400 0.07507 0.01340 D4 -2.81762 -0.00056 0.03735 -0.00345 0.03432 -2.78330 D5 -0.00059 -0.00003 0.00065 -0.00298 -0.00246 -0.00306 D6 2.94757 0.00104 -0.02082 0.04897 0.02696 2.97453 D7 -2.94878 -0.00101 0.02092 -0.04958 -0.02759 -2.97637 D8 -0.00062 0.00007 -0.00055 0.00238 0.00184 0.00122 D9 -0.50309 0.00215 -0.05606 0.05727 -0.00033 -0.50342 D10 1.70282 0.00045 -0.08400 0.03073 -0.05181 1.65101 D11 -2.58986 0.00130 -0.05945 0.04572 -0.01028 -2.60014 D12 3.00202 0.00028 -0.04204 0.00161 -0.04218 2.95984 D13 -1.07526 -0.00142 -0.06999 -0.02493 -0.09365 -1.16891 D14 0.91526 -0.00057 -0.04544 -0.00994 -0.05213 0.86313 D15 3.00105 0.00007 -0.04356 0.00413 -0.04119 2.95987 D16 0.05875 -0.00111 -0.02082 -0.05029 -0.07161 -0.01286 D17 -0.52067 0.00171 -0.05939 0.05372 -0.00752 -0.52819 D18 2.82022 0.00054 -0.03665 -0.00070 -0.03795 2.78227 D19 -1.70661 -0.00046 0.08457 -0.03527 0.04809 -1.65851 D20 2.58608 -0.00099 0.05959 -0.04961 0.00694 2.59303 D21 0.49715 -0.00191 0.05436 -0.04581 0.01024 0.50739 D22 1.07663 0.00123 0.07153 0.01286 0.08320 1.15983 D23 -0.91386 0.00070 0.04655 -0.00148 0.04205 -0.87182 D24 -3.00280 -0.00022 0.04131 0.00232 0.04535 -2.95745 D25 -0.79146 -0.00158 0.04878 0.01513 0.06129 -0.73017 D26 -2.82961 -0.00021 0.05081 0.02261 0.06780 -2.76181 D27 1.32396 0.00049 0.06246 0.02523 0.08232 1.40629 D28 0.00348 -0.00017 0.00128 -0.00799 -0.00695 -0.00347 D29 -2.18825 0.00209 0.03811 0.01966 0.05799 -2.13027 D30 2.01856 0.00221 0.03959 0.01577 0.05535 2.07391 D31 2.19340 -0.00226 -0.03769 -0.02042 -0.05867 2.13473 D32 0.00166 0.00000 -0.00087 0.00722 0.00627 0.00792 D33 -2.07472 0.00012 0.00062 0.00334 0.00363 -2.07108 D34 -2.01577 -0.00215 -0.04114 -0.00694 -0.04877 -2.06454 D35 2.07568 0.00012 -0.00431 0.02070 0.01616 2.09184 D36 -0.00069 0.00024 -0.00283 0.01682 0.01353 0.01284 D37 0.09988 -0.00180 -0.04534 -0.04901 -0.09317 0.00671 D38 -1.77381 -0.00190 -0.04637 -0.04362 -0.08764 -1.86145 D39 0.78685 0.00100 -0.04670 -0.01955 -0.06352 0.72333 D40 -1.32715 -0.00073 -0.05919 -0.03757 -0.09185 -1.41900 D41 2.82441 0.00011 -0.04928 -0.02573 -0.06950 2.75490 D42 -0.08757 0.00075 0.05266 -0.00114 0.05021 -0.03736 D43 1.78610 0.00105 0.05368 -0.00616 0.04448 1.83058 D44 0.00624 -0.00014 0.00145 -0.00546 -0.00394 0.00230 D45 2.62732 0.00334 -0.02356 0.03813 0.01587 2.64320 D46 -2.62664 -0.00318 0.02081 -0.01790 0.00194 -2.62471 D47 -0.00556 0.00030 -0.00420 0.02569 0.02175 0.01619 D48 1.94355 -0.00067 0.03685 -0.01341 0.02547 1.96902 D49 -2.74427 0.00003 0.04521 -0.00704 0.03796 -2.70631 D50 -1.55877 -0.00031 0.01798 -0.01218 0.00835 -1.55042 D51 0.03659 0.00039 0.02634 -0.00582 0.02084 0.05743 D52 1.56304 -0.00034 -0.01124 -0.02571 -0.03964 1.52340 D53 -0.02771 -0.00088 -0.01963 -0.03531 -0.05548 -0.08319 D54 -1.94780 0.00030 -0.03430 -0.00236 -0.03830 -1.98610 D55 2.74464 -0.00024 -0.04269 -0.01197 -0.05414 2.69050 D56 -1.54717 -0.00111 0.03455 0.01261 0.04737 -1.49980 D57 0.46747 -0.00020 0.04613 0.01730 0.06326 0.53073 D58 2.68369 -0.00056 0.06665 0.01964 0.08588 2.76957 D59 0.04912 0.00104 0.03504 0.03096 0.06658 0.11570 D60 2.06376 0.00195 0.04663 0.03565 0.08246 2.14623 D61 -2.00320 0.00158 0.06714 0.03799 0.10509 -1.89812 D62 1.54402 0.00162 -0.03935 0.01265 -0.02776 1.51627 D63 -0.46982 0.00047 -0.05070 0.00505 -0.04612 -0.51595 D64 -2.68649 0.00088 -0.07093 0.00315 -0.06805 -2.75454 D65 -0.05238 -0.00086 -0.03751 -0.01585 -0.05386 -0.10624 D66 -2.06623 -0.00201 -0.04885 -0.02345 -0.07223 -2.13846 D67 2.00029 -0.00159 -0.06909 -0.02535 -0.09416 1.90613 Item Value Threshold Converged? Maximum Force 0.012080 0.000450 NO RMS Force 0.002314 0.000300 NO Maximum Displacement 0.249989 0.001800 NO RMS Displacement 0.064126 0.001200 NO Predicted change in Energy=-5.270066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309091 0.701707 0.093100 2 6 0 0.110772 1.358531 -0.037138 3 6 0 0.098862 -1.371353 -0.032211 4 6 0 1.302898 -0.725236 0.093738 5 1 0 2.258186 1.224352 0.035494 6 1 0 0.069268 2.433952 -0.216548 7 1 0 0.047388 -2.447243 -0.205965 8 1 0 2.247236 -1.256628 0.037774 9 6 0 -1.187345 -0.767398 0.482877 10 1 0 -1.378358 -1.164673 1.494768 11 1 0 -1.982481 -1.120284 -0.183298 12 6 0 -1.182906 0.769353 0.478089 13 1 0 -1.363921 1.168944 1.490731 14 1 0 -1.985930 1.127618 -0.181231 15 6 0 -0.254348 -0.657519 -2.084387 16 1 0 0.459953 -1.411898 -2.346647 17 6 0 -0.272583 0.719437 -2.102188 18 1 0 0.420183 1.486746 -2.385445 19 8 0 -1.605976 1.175165 -2.281413 20 8 0 -1.573614 -1.152344 -2.273003 21 6 0 -2.430583 -0.000769 -2.492290 22 1 0 -3.221519 -0.010585 -1.731175 23 1 0 -2.737513 -0.007393 -3.547166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372715 0.000000 3 C 2.403733 2.729914 0.000000 4 C 1.426957 2.404241 1.372236 0.000000 5 H 1.085015 2.152827 3.377121 2.171833 0.000000 6 H 2.152607 1.091074 3.809882 3.405670 2.513567 7 H 3.405469 3.810044 1.091045 2.152076 4.292614 8 H 2.172154 3.377742 2.152573 1.085027 2.481005 9 C 2.922736 2.544621 1.511425 2.520817 4.004860 10 H 3.559555 3.306176 2.134610 3.056980 4.589267 11 H 3.772332 3.247706 2.101868 3.320621 4.850612 12 C 2.522468 1.512017 2.546754 2.925875 3.499147 13 H 3.052323 2.131911 3.303361 3.556885 3.903901 14 H 3.333740 2.114295 3.257825 3.784847 4.250747 15 C 3.005543 2.896377 2.201305 2.678400 3.787897 16 H 3.337773 3.623677 2.342786 2.671617 3.982217 17 C 2.705789 2.195412 2.965498 3.064525 3.351032 18 H 2.747658 2.372071 3.716138 3.437790 3.050910 19 O 3.789470 2.831539 3.801333 4.208849 4.505799 20 O 4.164845 3.760418 2.804691 3.749427 5.065623 21 C 4.600312 3.786021 3.785311 4.599051 5.465818 22 H 4.935764 3.981005 3.970277 4.930657 5.888408 23 H 5.489022 4.722158 4.718084 5.486018 6.269741 6 7 8 9 10 6 H 0.000000 7 H 4.881256 0.000000 8 H 4.292855 2.513225 0.000000 9 C 3.509546 2.195666 3.497686 0.000000 10 H 4.239614 2.563246 3.908480 1.103738 0.000000 11 H 4.104068 2.425222 4.237684 1.095700 1.784051 12 C 2.195758 3.511131 4.008036 1.536764 2.193693 13 H 2.563021 4.236434 4.586386 2.190061 2.333665 14 H 2.435487 4.112739 4.863362 2.160986 2.903913 15 C 3.626396 2.612015 3.334730 2.733752 3.785624 16 H 4.413674 2.413435 2.983950 3.336941 4.265791 17 C 2.571393 3.704849 3.851462 3.119299 4.208408 18 H 2.392583 4.512802 4.090992 3.986550 5.031980 19 O 2.941879 4.490315 5.112679 3.404423 4.448167 20 O 4.448549 2.928662 4.466482 2.809317 3.772847 21 C 4.166069 4.165676 5.464467 3.314359 4.284679 22 H 4.370256 4.353082 5.881249 3.100428 3.890484 23 H 4.993115 4.987201 6.265789 4.384276 5.348616 11 12 13 14 15 11 H 0.000000 12 C 2.155801 0.000000 13 H 2.902681 1.103577 0.000000 14 H 2.247906 1.099047 1.784393 0.000000 15 C 2.610504 3.076438 4.165163 3.131628 0.000000 16 H 3.275759 3.928864 4.971190 4.137694 1.071491 17 C 3.160769 2.736605 3.781817 2.606194 1.377193 18 H 4.173589 3.359222 4.278874 3.282821 2.267929 19 O 3.132559 2.821085 3.779907 2.134804 2.285705 20 O 2.129570 3.378473 4.426967 3.121497 1.421580 21 C 2.604909 3.312542 4.286076 2.609975 2.309482 22 H 2.272129 3.105655 3.901620 2.285720 3.057350 23 H 3.622735 4.384383 5.352656 3.630791 2.954403 16 17 18 19 20 16 H 0.000000 17 C 2.266927 0.000000 18 H 2.899176 1.071878 0.000000 19 O 3.311376 1.420473 2.052614 0.000000 20 O 2.051387 2.285918 3.309481 2.327748 0.000000 21 C 3.219890 2.308212 3.217295 1.451643 1.452104 22 H 3.986944 3.060523 3.991498 2.078158 2.076724 23 H 3.692921 2.948241 3.681452 2.069046 2.071005 21 22 23 21 C 0.000000 22 H 1.097712 0.000000 23 H 1.098642 1.879386 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 2.046142 0.739919 -0.639759 2 6 0 1.119965 1.365085 0.157555 3 6 0 1.150521 -1.364076 0.101190 4 6 0 2.060729 -0.686631 -0.670576 5 1 0 2.649446 1.288485 -1.355549 6 1 0 0.947234 2.440367 0.091401 7 1 0 1.002760 -2.439566 -0.007740 8 1 0 2.675534 -1.191824 -1.408193 9 6 0 0.633600 -0.799204 1.404309 10 1 0 1.242832 -1.209439 2.228190 11 1 0 -0.392096 -1.168229 1.515342 12 6 0 0.613378 0.737094 1.436301 13 1 0 1.219762 1.123673 2.273401 14 1 0 -0.421912 1.078672 1.575591 15 6 0 -0.592543 -0.643959 -1.034107 16 1 0 -0.282780 -1.376653 -1.751951 17 6 0 -0.635737 0.732098 -0.998591 18 1 0 -0.375621 1.520069 -1.677091 19 8 0 -1.687699 1.152978 -0.141864 20 8 0 -1.629385 -1.172797 -0.217909 21 6 0 -2.392184 -0.043142 0.282713 22 1 0 -2.382237 -0.080330 1.379749 23 1 0 -3.369469 -0.049779 -0.219167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9209633 1.1061281 1.0216029 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 384.3054508316 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= 0.999799 -0.014352 -0.012697 -0.005981 Ang= -2.30 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) = -0.450235490348E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002328453 0.001744754 -0.000077725 2 6 0.004660728 0.004408326 0.017489864 3 6 0.005776918 -0.003104564 0.019132465 4 6 -0.002170917 -0.001230573 0.000858909 5 1 0.000010656 0.000215315 -0.000409690 6 1 0.000691527 -0.000308985 0.000402173 7 1 0.000485651 0.000615871 -0.000464155 8 1 0.000114800 -0.000184106 -0.000565062 9 6 0.009298049 0.000065579 -0.001446952 10 1 -0.000590331 0.000381522 0.001198004 11 1 -0.011147086 -0.004912840 0.001051056 12 6 0.009318173 -0.000075296 -0.000668631 13 1 -0.000846265 -0.000018478 0.001428958 14 1 -0.008827742 0.004293808 0.001691634 15 6 -0.006986709 0.000488104 -0.021343488 16 1 0.001981854 0.000994319 0.001544015 17 6 -0.005005519 -0.003019233 -0.016428077 18 1 0.001778455 -0.000925723 0.002697034 19 8 0.003412136 -0.000259946 -0.002204370 20 8 0.003643410 0.001047281 -0.002326835 21 6 0.000185724 -0.000157741 -0.000255716 22 1 -0.000723891 0.000177090 -0.001570148 23 1 -0.002731168 -0.000234483 0.000266738 ------------------------------------------------------------------- Cartesian Forces: Max 0.021343488 RMS 0.005486839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017025997 RMS 0.002648434 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.45D-03 DEPred=-5.27D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 2.8941D+00 1.8536D+00 Trust test= 1.03D+00 RLast= 6.18D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01102 0.01335 0.01465 0.01695 0.01999 Eigenvalues --- 0.02057 0.02090 0.02163 0.02366 0.02765 Eigenvalues --- 0.02865 0.02961 0.03196 0.03775 0.04062 Eigenvalues --- 0.05426 0.06265 0.06494 0.06729 0.07432 Eigenvalues --- 0.07799 0.08010 0.08783 0.09045 0.09965 Eigenvalues --- 0.10588 0.11074 0.13772 0.14124 0.15125 Eigenvalues --- 0.15153 0.15736 0.15906 0.18248 0.18566 Eigenvalues --- 0.19790 0.20662 0.21932 0.25131 0.29225 Eigenvalues --- 0.31065 0.31427 0.33328 0.33675 0.33752 Eigenvalues --- 0.34428 0.34849 0.34965 0.35097 0.35135 Eigenvalues --- 0.36108 0.36187 0.36371 0.38225 0.38417 Eigenvalues --- 0.39419 0.43548 0.50221 0.52411 0.56042 Eigenvalues --- 0.572841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.24783434D-03 EMin= 1.10221074D-02 Quartic linear search produced a step of 0.17667. Iteration 1 RMS(Cart)= 0.06381146 RMS(Int)= 0.00213432 Iteration 2 RMS(Cart)= 0.00309701 RMS(Int)= 0.00068458 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00068458 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068458 Iteration 1 RMS(Cart)= 0.00004493 RMS(Int)= 0.00001594 Iteration 2 RMS(Cart)= 0.00001201 RMS(Int)= 0.00001746 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00001839 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59406 -0.00298 0.00156 -0.00217 -0.00075 2.59331 R2 2.69656 0.00019 -0.00003 0.00127 0.00105 2.69760 R3 2.05038 0.00013 0.00092 0.00218 0.00310 2.05348 R4 2.06183 -0.00040 -0.00208 -0.00424 -0.00632 2.05551 R5 2.85730 -0.00050 -0.00031 -0.00198 -0.00226 2.85504 R6 4.14873 0.01703 0.00000 0.00000 0.00000 4.14873 R7 2.59315 -0.00229 0.00145 0.00004 0.00143 2.59458 R8 2.06178 -0.00056 -0.00208 -0.00473 -0.00682 2.05496 R9 2.85618 -0.00014 -0.00044 -0.00041 -0.00073 2.85545 R10 4.15986 0.01584 0.00000 0.00000 0.00000 4.15986 R11 2.05040 0.00022 0.00091 0.00243 0.00334 2.05374 R12 2.08576 0.00106 0.00175 0.00636 0.00811 2.09388 R13 2.07057 0.01185 -0.00848 0.02757 0.01896 2.08953 R14 2.90406 0.00270 0.00580 0.01845 0.02414 2.92821 R15 4.02430 0.00488 0.04739 0.12250 0.17055 4.19486 R16 2.08546 0.00144 0.00170 0.00751 0.00921 2.09467 R17 2.07690 0.00768 -0.00707 0.00508 -0.00197 2.07493 R18 4.03420 0.00394 0.04865 0.10501 0.15311 4.18731 R19 2.02482 0.00024 0.00101 0.00132 0.00233 2.02715 R20 2.60252 0.00138 0.00075 0.00392 0.00462 2.60713 R21 2.68640 -0.00333 -0.00009 -0.01011 -0.01007 2.67632 R22 2.02556 -0.00023 0.00110 0.00003 0.00113 2.02668 R23 2.68431 -0.00021 -0.00069 0.00043 -0.00046 2.68384 R24 2.74321 0.00283 0.00214 0.00881 0.01138 2.75459 R25 2.74408 0.00192 0.00224 0.00818 0.01060 2.75468 R26 2.07437 -0.00057 -0.00226 -0.00682 -0.00908 2.06529 R27 2.07613 0.00051 0.00188 0.00387 0.00575 2.08188 A1 2.06546 0.00029 0.00246 0.00083 0.00296 2.06842 A2 2.12713 -0.00040 -0.00085 -0.00253 -0.00326 2.12388 A3 2.07774 0.00012 -0.00085 0.00188 0.00110 2.07884 A4 2.11815 -0.00083 0.00458 0.00000 0.00456 2.12271 A5 2.12718 0.00004 -0.00437 -0.00979 -0.01401 2.11317 A6 1.99058 0.00071 0.00183 0.00556 0.00714 1.99771 A7 2.11802 -0.00091 0.00454 0.00079 0.00522 2.12325 A8 2.12616 0.00094 -0.00479 -0.00271 -0.00718 2.11898 A9 1.99124 0.00013 0.00190 0.00438 0.00593 1.99718 A10 2.06532 0.00036 0.00235 0.00329 0.00537 2.07068 A11 2.07824 -0.00008 -0.00071 -0.00102 -0.00171 2.07653 A12 2.12742 -0.00034 -0.00077 -0.00445 -0.00513 2.12229 A13 1.89218 -0.00013 -0.00654 -0.02097 -0.02893 1.86325 A14 1.85632 0.00379 0.00796 0.06384 0.07212 1.92844 A15 1.97803 -0.00174 0.00164 -0.00716 -0.00599 1.97204 A16 1.89219 -0.00104 0.00534 -0.01414 -0.00762 1.88457 A17 1.94259 -0.00010 -0.00218 -0.02857 -0.03069 1.91190 A18 1.89892 -0.00060 -0.00542 0.01070 0.00257 1.90149 A19 2.05119 0.00041 -0.01818 -0.03546 -0.05550 1.99569 A20 1.97490 0.00048 0.00097 0.00420 0.00492 1.97981 A21 1.88801 -0.00071 -0.00734 -0.00693 -0.01481 1.87320 A22 1.86890 0.00111 0.01080 0.01673 0.02828 1.89717 A23 1.93773 -0.00012 -0.00322 -0.01159 -0.01401 1.92372 A24 1.90258 -0.00001 -0.00472 -0.00294 -0.00925 1.89333 A25 1.88872 -0.00077 0.00447 0.00148 0.00619 1.89490 A26 2.05713 -0.00075 -0.01643 -0.07391 -0.09181 1.96532 A27 2.35971 -0.00184 -0.00465 -0.00727 -0.01262 2.34709 A28 1.91891 0.00177 0.00328 0.02907 0.03213 1.95104 A29 1.91136 0.00095 0.00046 0.00496 0.00478 1.91614 A30 2.36113 -0.00189 -0.00407 -0.01971 -0.02313 2.33800 A31 1.91222 -0.00008 0.00074 0.00063 0.00074 1.91296 A32 1.92163 0.00215 0.00405 0.01579 0.01988 1.94150 A33 1.60660 0.00063 0.00271 0.00328 0.00537 1.61197 A34 1.59457 0.00106 0.00191 -0.00076 0.00007 1.59464 A35 1.86676 -0.00046 -0.00115 -0.00137 -0.00288 1.86388 A36 1.61355 -0.00057 0.00417 -0.02504 -0.02054 1.59301 A37 1.59374 0.00055 0.00092 0.01576 0.01513 1.60887 A38 1.86678 0.00047 -0.00114 -0.00194 -0.00353 1.86325 A39 1.86005 -0.00088 0.00003 -0.00024 -0.00070 1.85936 A40 1.89212 -0.00017 0.00215 -0.00068 0.00143 1.89354 A41 1.87870 0.00146 -0.00443 0.00584 0.00161 1.88031 A42 1.88960 0.00113 0.00150 0.00844 0.00967 1.89927 A43 1.88083 0.00014 -0.00396 -0.00359 -0.00711 1.87372 A44 2.05375 -0.00166 0.00442 -0.00914 -0.00473 2.04902 D1 -2.95490 -0.00057 0.00868 -0.00325 0.00589 -2.94901 D2 0.53159 -0.00043 0.00148 0.01062 0.01257 0.54416 D3 0.01340 -0.00048 0.01326 -0.00189 0.01149 0.02489 D4 -2.78330 -0.00034 0.00606 0.01198 0.01817 -2.76513 D5 -0.00306 0.00020 -0.00044 0.00910 0.00865 0.00560 D6 2.97453 -0.00028 0.00476 -0.00587 -0.00144 2.97309 D7 -2.97637 0.00016 -0.00487 0.00823 0.00365 -2.97271 D8 0.00122 -0.00032 0.00033 -0.00674 -0.00645 -0.00522 D9 -0.50342 -0.00004 -0.00006 -0.02730 -0.02782 -0.53124 D10 1.65101 -0.00039 -0.00915 -0.04434 -0.05303 1.59798 D11 -2.60014 -0.00107 -0.00182 -0.03743 -0.03877 -2.63891 D12 2.95984 0.00036 -0.00745 -0.01361 -0.02148 2.93836 D13 -1.16891 0.00001 -0.01655 -0.03065 -0.04670 -1.21561 D14 0.86313 -0.00067 -0.00921 -0.02374 -0.03243 0.83070 D15 2.95987 -0.00057 -0.00728 -0.02397 -0.03174 2.92812 D16 -0.01286 -0.00011 -0.01265 -0.00892 -0.02174 -0.03460 D17 -0.52819 0.00000 -0.00133 -0.01451 -0.01635 -0.54455 D18 2.78227 0.00046 -0.00670 0.00054 -0.00635 2.77592 D19 -1.65851 0.00049 0.00850 0.05198 0.05988 -1.59864 D20 2.59303 -0.00020 0.00123 0.04574 0.04652 2.63955 D21 0.50739 -0.00095 0.00181 -0.00555 -0.00326 0.50414 D22 1.15983 0.00081 0.01470 0.06026 0.07433 1.23416 D23 -0.87182 0.00013 0.00743 0.05402 0.06098 -0.81084 D24 -2.95745 -0.00063 0.00801 0.00273 0.01119 -2.94625 D25 -0.73017 0.00012 0.01083 -0.00343 0.00560 -0.72457 D26 -2.76181 -0.00117 0.01198 -0.00509 0.00545 -2.75636 D27 1.40629 -0.00006 0.01454 0.03167 0.04538 1.45167 D28 -0.00347 0.00078 -0.00123 0.02337 0.02221 0.01874 D29 -2.13027 0.00145 0.01024 0.03797 0.04816 -2.08211 D30 2.07391 0.00248 0.00978 0.04505 0.05465 2.12857 D31 2.13473 -0.00075 -0.01037 -0.03122 -0.04120 2.09352 D32 0.00792 -0.00008 0.00111 -0.01661 -0.01524 -0.00732 D33 -2.07108 0.00095 0.00064 -0.00953 -0.00875 -2.07983 D34 -2.06454 -0.00248 -0.00862 -0.05928 -0.06713 -2.13167 D35 2.09184 -0.00182 0.00286 -0.04467 -0.04118 2.05067 D36 0.01284 -0.00079 0.00239 -0.03759 -0.03468 -0.02185 D37 0.00671 0.00190 -0.01646 0.06317 0.04693 0.05365 D38 -1.86145 0.00142 -0.01548 0.06523 0.05066 -1.81078 D39 0.72333 0.00232 -0.01122 0.01165 0.00184 0.72517 D40 -1.41900 0.00106 -0.01623 -0.00187 -0.01598 -1.43498 D41 2.75490 0.00168 -0.01228 0.01300 0.00269 2.75759 D42 -0.03736 0.00269 0.00887 0.07348 0.08243 0.04507 D43 1.83058 0.00231 0.00786 0.07219 0.07975 1.91033 D44 0.00230 0.00054 -0.00070 0.01379 0.01273 0.01503 D45 2.64320 0.00174 0.00280 0.01114 0.01363 2.65683 D46 -2.62471 -0.00249 0.00034 -0.06489 -0.06496 -2.68966 D47 0.01619 -0.00129 0.00384 -0.06754 -0.06406 -0.04787 D48 1.96902 -0.00037 0.00450 -0.00749 -0.00276 1.96626 D49 -2.70631 0.00006 0.00671 0.00123 0.00664 -2.69967 D50 -1.55042 0.00076 0.00148 0.04065 0.04393 -1.50649 D51 0.05743 0.00119 0.00368 0.04936 0.05334 0.11077 D52 1.52340 0.00220 -0.00700 0.05823 0.04967 1.57307 D53 -0.08319 0.00092 -0.00980 0.05808 0.04809 -0.03510 D54 -1.98610 0.00201 -0.00677 0.04646 0.03842 -1.94768 D55 2.69050 0.00073 -0.00957 0.04632 0.03685 2.72735 D56 -1.49980 -0.00123 0.00837 -0.02982 -0.02026 -1.52006 D57 0.53073 -0.00046 0.01118 -0.02045 -0.00863 0.52210 D58 2.76957 -0.00166 0.01517 -0.02837 -0.01249 2.75708 D59 0.11570 -0.00026 0.01176 -0.02667 -0.01473 0.10096 D60 2.14623 0.00051 0.01457 -0.01730 -0.00310 2.14313 D61 -1.89812 -0.00069 0.01857 -0.02522 -0.00697 -1.90508 D62 1.51627 -0.00095 -0.00490 -0.03422 -0.03956 1.47670 D63 -0.51595 -0.00086 -0.00815 -0.03750 -0.04570 -0.56165 D64 -2.75454 0.00036 -0.01202 -0.02932 -0.04145 -2.79599 D65 -0.10624 -0.00055 -0.00952 -0.01278 -0.02254 -0.12878 D66 -2.13846 -0.00045 -0.01276 -0.01605 -0.02868 -2.16714 D67 1.90613 0.00077 -0.01664 -0.00787 -0.02442 1.88172 Item Value Threshold Converged? Maximum Force 0.011273 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.257277 0.001800 NO RMS Displacement 0.064175 0.001200 NO Predicted change in Energy=-2.504285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294316 0.750770 0.096602 2 6 0 0.087682 1.391139 -0.034637 3 6 0 0.123705 -1.349278 -0.049294 4 6 0 1.312218 -0.676622 0.092406 5 1 0 2.235701 1.291389 0.048215 6 1 0 0.027036 2.462077 -0.215099 7 1 0 0.093085 -2.416642 -0.255009 8 1 0 2.267902 -1.191007 0.035887 9 6 0 -1.172685 -0.776357 0.474505 10 1 0 -1.298823 -1.161947 1.505593 11 1 0 -2.026351 -1.134040 -0.130441 12 6 0 -1.184943 0.772994 0.495367 13 1 0 -1.324094 1.141111 1.531605 14 1 0 -2.027315 1.122642 -0.116001 15 6 0 -0.307572 -0.751862 -2.123621 16 1 0 0.392619 -1.520612 -2.387233 17 6 0 -0.253776 0.625419 -2.063656 18 1 0 0.507495 1.350601 -2.275268 19 8 0 -1.550555 1.162816 -2.279559 20 8 0 -1.646340 -1.171385 -2.317175 21 6 0 -2.437636 0.033940 -2.531591 22 1 0 -3.247572 0.059066 -1.798232 23 1 0 -2.717342 0.058272 -3.596899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372320 0.000000 3 C 2.408696 2.740693 0.000000 4 C 1.427510 2.406504 1.372992 0.000000 5 H 1.086654 2.151930 3.382774 2.174360 0.000000 6 H 2.152145 1.087728 3.816185 3.405537 2.513572 7 H 3.405742 3.814156 1.087438 2.152824 4.293278 8 H 2.173029 3.380209 2.151717 1.086793 2.482636 9 C 2.925922 2.558474 1.511037 2.516086 4.009288 10 H 3.516833 3.288305 2.115740 3.008350 4.542650 11 H 3.825034 3.294668 2.162326 3.377119 4.907108 12 C 2.511221 1.510821 2.552108 2.915402 3.488479 13 H 3.011257 2.123379 3.285940 3.510781 3.859426 14 H 3.349137 2.133523 3.277457 3.799113 4.269514 15 C 3.123034 3.018697 2.201303 2.745935 3.919182 16 H 3.484490 3.755794 2.359582 2.776075 4.151591 17 C 2.660643 2.195413 2.845976 2.965848 3.331818 18 H 2.569952 2.279981 3.520170 3.219175 2.896338 19 O 3.729507 2.788481 3.753378 4.147918 4.446437 20 O 4.262448 3.844911 2.882358 3.847588 5.170162 21 C 4.620466 3.801841 3.825644 4.631594 5.484219 22 H 4.969668 4.001075 4.050645 4.990734 5.915595 23 H 5.496808 4.725928 4.757966 5.512567 6.272166 6 7 8 9 10 6 H 0.000000 7 H 4.879329 0.000000 8 H 4.292959 2.513290 0.000000 9 C 3.521695 2.196566 3.493130 0.000000 10 H 4.225191 2.571262 3.857773 1.108031 0.000000 11 H 4.141934 2.480442 4.297850 1.105731 1.790721 12 C 2.196965 3.517129 3.998820 1.549539 2.185755 13 H 2.573223 4.225872 4.536340 2.194782 2.303344 14 H 2.454438 4.128189 4.881079 2.164552 2.894756 15 C 3.752842 2.534507 3.389601 2.738481 3.784434 16 H 4.551223 2.332159 3.081694 3.345689 4.259544 17 C 2.620941 3.556073 3.750513 3.041650 4.126299 18 H 2.389669 4.294799 3.860083 3.861114 4.885754 19 O 2.904974 4.428643 5.048009 3.389402 4.449188 20 O 4.518956 2.971328 4.567119 2.858999 3.838543 21 C 4.163724 4.194368 5.498593 3.360550 4.361868 22 H 4.359339 4.435162 5.945345 3.188796 4.025389 23 H 4.974582 5.019156 6.293686 4.433835 5.434754 11 12 13 14 15 11 H 0.000000 12 C 2.176322 0.000000 13 H 2.903769 1.108451 0.000000 14 H 2.256728 1.098005 1.791498 0.000000 15 C 2.659515 3.155005 4.239969 3.240650 0.000000 16 H 3.330760 4.007332 5.038766 4.242802 1.072724 17 C 3.158328 2.727169 3.786479 2.680678 1.379635 18 H 4.146576 3.297634 4.229762 3.337613 2.260018 19 O 3.181295 2.825924 3.817948 2.215829 2.288081 20 O 2.219822 3.450201 4.501621 3.202010 1.416249 21 C 2.701639 3.358260 4.356072 2.681177 2.306750 22 H 2.386715 3.166185 3.994797 2.334550 3.067096 23 H 3.730336 4.427833 5.423581 3.704817 2.938342 16 17 18 19 20 16 H 0.000000 17 C 2.264504 0.000000 18 H 2.875691 1.072474 0.000000 19 O 3.314862 1.420228 2.066604 0.000000 20 O 2.069836 2.287360 3.316802 2.336469 0.000000 21 C 3.232308 2.310423 3.236216 1.457667 1.457715 22 H 4.011645 3.058434 3.999519 2.080818 2.085007 23 H 3.691616 2.956627 3.717041 2.077689 2.072871 21 22 23 21 C 0.000000 22 H 1.092906 0.000000 23 H 1.101684 1.875192 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 2.067378 0.662636 -0.695393 2 6 0 1.164625 1.367401 0.060654 3 6 0 1.112285 -1.370438 0.174219 4 6 0 2.042044 -0.763296 -0.633268 5 1 0 2.686504 1.148195 -1.444881 6 1 0 1.017149 2.436304 -0.076644 7 1 0 0.915169 -2.438205 0.114719 8 1 0 2.639494 -1.331823 -1.341046 9 6 0 0.625906 -0.715068 1.445894 10 1 0 1.284890 -1.072597 2.261766 11 1 0 -0.406946 -1.035801 1.676087 12 6 0 0.670221 0.832614 1.384341 13 1 0 1.342303 1.228281 2.172007 14 1 0 -0.342555 1.217184 1.563240 15 6 0 -0.684545 -0.790483 -0.957500 16 1 0 -0.418822 -1.602564 -1.606077 17 6 0 -0.570771 0.582476 -1.031196 18 1 0 -0.189319 1.259229 -1.770588 19 8 0 -1.599368 1.187879 -0.261441 20 8 0 -1.748509 -1.137481 -0.089551 21 6 0 -2.415450 0.106150 0.275833 22 1 0 -2.430287 0.191357 1.365311 23 1 0 -3.384734 0.125306 -0.247455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9218376 1.0955491 1.0090607 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 383.4730221729 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= 0.998957 0.042073 -0.003160 0.017446 Ang= 5.23 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) = -0.500783205166E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001517458 0.002062978 0.001795468 2 6 0.003994095 -0.000565049 0.020962427 3 6 0.001679969 -0.002598725 0.015956780 4 6 -0.001997701 -0.003534373 -0.001197064 5 1 -0.000335695 -0.000484491 -0.000760530 6 1 0.000161076 0.000594464 -0.000918814 7 1 0.000780221 -0.001537557 0.001458272 8 1 -0.000617366 0.000374061 -0.000317716 9 6 0.006827405 0.005605099 0.002550808 10 1 -0.002157242 -0.000302244 0.000157058 11 1 -0.001161146 -0.003140905 0.001602476 12 6 0.006819894 -0.005275066 -0.000351888 13 1 -0.001531463 -0.000558439 -0.000580359 14 1 -0.006454239 0.004486623 0.000870046 15 6 -0.002219220 0.009350134 -0.012485366 16 1 -0.000630675 0.000415167 0.002059248 17 6 -0.007536747 -0.002786328 -0.026500171 18 1 -0.000010261 -0.000464469 -0.001156764 19 8 0.002339631 -0.004162070 -0.001724816 20 8 0.001799125 0.002473074 -0.001611967 21 6 0.004759645 -0.000077332 -0.001581828 22 1 -0.001002112 -0.000471029 0.000151078 23 1 -0.001989738 0.000596478 0.001623623 ------------------------------------------------------------------- Cartesian Forces: Max 0.026500171 RMS 0.005505012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019878807 RMS 0.003115715 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.05D-04 DEPred=-2.50D-03 R= 2.02D-01 Trust test= 2.02D-01 RLast= 4.11D-01 DXMaxT set to 1.85D+00 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.01367 0.01673 0.01788 0.01932 Eigenvalues --- 0.02029 0.02106 0.02294 0.02361 0.02818 Eigenvalues --- 0.02882 0.02998 0.03444 0.03891 0.04787 Eigenvalues --- 0.05620 0.06250 0.06419 0.06878 0.07423 Eigenvalues --- 0.07582 0.08295 0.08707 0.09051 0.10007 Eigenvalues --- 0.10971 0.13528 0.14008 0.14337 0.15074 Eigenvalues --- 0.15188 0.15736 0.15904 0.18556 0.19082 Eigenvalues --- 0.19930 0.20660 0.21918 0.25457 0.29219 Eigenvalues --- 0.31172 0.32819 0.33388 0.33480 0.33683 Eigenvalues --- 0.33796 0.34463 0.34898 0.34971 0.35098 Eigenvalues --- 0.35176 0.36208 0.36213 0.37359 0.39001 Eigenvalues --- 0.39467 0.44335 0.50374 0.52407 0.56473 Eigenvalues --- 0.567011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53403867D-03 EMin= 1.05737357D-02 Quartic linear search produced a step of -0.43673. Iteration 1 RMS(Cart)= 0.05104265 RMS(Int)= 0.00133016 Iteration 2 RMS(Cart)= 0.00210453 RMS(Int)= 0.00023888 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00023888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023888 Iteration 1 RMS(Cart)= 0.00005764 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00001014 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00001037 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59331 -0.00225 0.00033 -0.00479 -0.00435 2.58896 R2 2.69760 -0.00023 -0.00046 -0.00290 -0.00341 2.69420 R3 2.05348 -0.00050 -0.00135 0.00061 -0.00074 2.05273 R4 2.05551 0.00073 0.00276 -0.00274 0.00002 2.05553 R5 2.85504 -0.00259 0.00099 -0.00556 -0.00442 2.85062 R6 4.14873 0.01714 0.00000 0.00000 0.00000 4.14873 R7 2.59458 -0.00420 -0.00062 -0.00550 -0.00628 2.58830 R8 2.05496 0.00121 0.00298 -0.00255 0.00043 2.05539 R9 2.85545 -0.00292 0.00032 -0.00492 -0.00469 2.85076 R10 4.15986 0.01988 0.00000 0.00000 0.00000 4.15986 R11 2.05374 -0.00070 -0.00146 0.00057 -0.00089 2.05286 R12 2.09388 0.00050 -0.00354 0.00646 0.00292 2.09679 R13 2.08953 -0.00090 -0.00828 0.02088 0.01252 2.10204 R14 2.92821 -0.00396 -0.01054 0.00840 -0.00202 2.92619 R15 4.19486 0.00202 -0.07449 0.11642 0.04164 4.23650 R16 2.09467 -0.00054 -0.00402 0.00610 0.00207 2.09674 R17 2.07493 0.00914 0.00086 0.02731 0.02800 2.10293 R18 4.18731 0.00481 -0.06687 0.12336 0.05627 4.24357 R19 2.02715 -0.00122 -0.00102 -0.00036 -0.00138 2.02577 R20 2.60713 -0.00223 -0.00202 0.00334 0.00138 2.60851 R21 2.67632 0.00168 0.00440 -0.00443 -0.00006 2.67626 R22 2.02668 -0.00009 -0.00049 -0.00014 -0.00063 2.02605 R23 2.68384 -0.00674 0.00020 -0.00848 -0.00808 2.67576 R24 2.75459 -0.00248 -0.00497 0.00715 0.00209 2.75668 R25 2.75468 -0.00035 -0.00463 0.00677 0.00201 2.75669 R26 2.06529 0.00083 0.00397 -0.00432 -0.00036 2.06494 R27 2.08188 -0.00105 -0.00251 0.00231 -0.00020 2.08168 A1 2.06842 -0.00075 -0.00129 -0.00087 -0.00207 2.06635 A2 2.12388 0.00057 0.00142 -0.00242 -0.00117 2.12271 A3 2.07884 0.00002 -0.00048 0.00002 -0.00065 2.07820 A4 2.12271 -0.00104 -0.00199 -0.00363 -0.00574 2.11697 A5 2.11317 0.00221 0.00612 -0.00217 0.00414 2.11731 A6 1.99771 -0.00083 -0.00312 0.00459 0.00139 1.99911 A7 2.12325 -0.00088 -0.00228 -0.00436 -0.00665 2.11659 A8 2.11898 -0.00017 0.00314 -0.00407 -0.00100 2.11798 A9 1.99718 0.00075 -0.00259 0.00470 0.00208 1.99926 A10 2.07068 -0.00082 -0.00234 -0.00125 -0.00370 2.06698 A11 2.07653 0.00054 0.00075 0.00095 0.00175 2.07827 A12 2.12229 0.00034 0.00224 -0.00183 0.00043 2.12272 A13 1.86325 -0.00003 0.01264 -0.00453 0.00856 1.87180 A14 1.92844 -0.00327 -0.03150 0.02830 -0.00349 1.92495 A15 1.97204 0.00258 0.00261 -0.00201 0.00095 1.97299 A16 1.88457 -0.00061 0.00333 -0.01331 -0.01017 1.87440 A17 1.91190 0.00018 0.01341 -0.01863 -0.00504 1.90686 A18 1.90149 0.00101 -0.00112 0.00873 0.00841 1.90990 A19 1.99569 0.00071 0.02424 -0.06484 -0.04131 1.95438 A20 1.97981 -0.00287 -0.00215 -0.00437 -0.00698 1.97284 A21 1.87320 0.00103 0.00647 -0.01146 -0.00487 1.86833 A22 1.89717 0.00365 -0.01235 0.04470 0.03175 1.92892 A23 1.92372 0.00014 0.00612 -0.02491 -0.01897 1.90474 A24 1.89333 -0.00074 0.00404 0.01583 0.02008 1.91341 A25 1.89490 -0.00112 -0.00270 -0.02013 -0.02261 1.87229 A26 1.96532 0.00415 0.04010 -0.04754 -0.00847 1.95685 A27 2.34709 0.00002 0.00551 -0.01527 -0.00911 2.33798 A28 1.95104 0.00046 -0.01403 0.01934 0.00550 1.95654 A29 1.91614 -0.00116 -0.00209 0.00152 -0.00075 1.91539 A30 2.33800 -0.00011 0.01010 -0.00981 -0.00018 2.33782 A31 1.91296 0.00172 -0.00032 0.00297 0.00216 1.91513 A32 1.94150 -0.00049 -0.00868 0.02551 0.01672 1.95822 A33 1.61197 0.00005 -0.00235 -0.01667 -0.01926 1.59272 A34 1.59464 -0.00089 -0.00003 0.01093 0.01088 1.60552 A35 1.86388 0.00108 0.00126 0.00011 0.00151 1.86539 A36 1.59301 0.00327 0.00897 -0.00534 0.00330 1.59630 A37 1.60887 0.00020 -0.00661 0.00130 -0.00509 1.60377 A38 1.86325 -0.00124 0.00154 0.00079 0.00211 1.86536 A39 1.85936 -0.00031 0.00030 -0.00174 -0.00162 1.85774 A40 1.89354 0.00195 -0.00062 0.00450 0.00393 1.89747 A41 1.88031 -0.00125 -0.00070 0.00513 0.00445 1.88476 A42 1.89927 -0.00157 -0.00422 0.00166 -0.00253 1.89674 A43 1.87372 0.00231 0.00310 0.00806 0.01121 1.88493 A44 2.04902 -0.00109 0.00207 -0.01653 -0.01447 2.03455 D1 -2.94901 0.00155 -0.00257 0.01491 0.01225 -2.93676 D2 0.54416 0.00056 -0.00549 0.01817 0.01269 0.55684 D3 0.02489 0.00043 -0.00502 -0.00771 -0.01273 0.01216 D4 -2.76513 -0.00057 -0.00794 -0.00445 -0.01229 -2.77742 D5 0.00560 -0.00060 -0.00378 -0.00509 -0.00875 -0.00315 D6 2.97309 -0.00014 0.00063 -0.01876 -0.01803 2.95505 D7 -2.97271 0.00044 -0.00159 0.01717 0.01562 -2.95709 D8 -0.00522 0.00090 0.00282 0.00350 0.00634 0.00111 D9 -0.53124 0.00119 0.01215 -0.00917 0.00295 -0.52830 D10 1.59798 0.00027 0.02316 -0.05152 -0.02850 1.56948 D11 -2.63891 0.00142 0.01693 -0.05798 -0.04127 -2.68017 D12 2.93836 0.00036 0.00938 -0.00467 0.00477 2.94313 D13 -1.21561 -0.00057 0.02039 -0.04702 -0.02668 -1.24228 D14 0.83070 0.00059 0.01416 -0.05349 -0.03945 0.79125 D15 2.92812 0.00169 0.01386 -0.00170 0.01213 2.94025 D16 -0.03460 0.00119 0.00950 0.01205 0.02154 -0.01306 D17 -0.54455 0.00074 0.00714 -0.01451 -0.00726 -0.55181 D18 2.77592 0.00024 0.00277 -0.00076 0.00215 2.77807 D19 -1.59864 -0.00037 -0.02615 0.04795 0.02187 -1.57677 D20 2.63955 0.00211 -0.02032 0.05141 0.03095 2.67050 D21 0.50414 0.00138 0.00142 0.02060 0.02194 0.52607 D22 1.23416 -0.00153 -0.03246 0.03453 0.00217 1.23633 D23 -0.81084 0.00095 -0.02663 0.03799 0.01126 -0.79958 D24 -2.94625 0.00022 -0.00489 0.00718 0.00224 -2.94401 D25 -0.72457 -0.00422 -0.00245 -0.01932 -0.02144 -0.74601 D26 -2.75636 -0.00204 -0.00238 -0.02169 -0.02395 -2.78031 D27 1.45167 -0.00247 -0.01982 0.00331 -0.01677 1.43490 D28 0.01874 -0.00208 -0.00970 -0.00872 -0.01832 0.00042 D29 -2.08211 -0.00156 -0.02103 0.02687 0.00570 -2.07641 D30 2.12857 0.00016 -0.02387 0.05630 0.03228 2.16085 D31 2.09352 -0.00035 0.01799 -0.02839 -0.01036 2.08316 D32 -0.00732 0.00018 0.00666 0.00720 0.01366 0.00634 D33 -2.07983 0.00190 0.00382 0.03663 0.04024 -2.03959 D34 -2.13167 -0.00040 0.02932 -0.05011 -0.02068 -2.15235 D35 2.05067 0.00013 0.01798 -0.01452 0.00334 2.05401 D36 -0.02185 0.00185 0.01515 0.01491 0.02993 0.00808 D37 0.05365 -0.00581 -0.02050 -0.02260 -0.04338 0.01027 D38 -1.81078 -0.00473 -0.02213 -0.02319 -0.04545 -1.85623 D39 0.72517 -0.00188 -0.00081 0.02023 0.01955 0.74473 D40 -1.43498 -0.00019 0.00698 -0.01247 -0.00624 -1.44122 D41 2.75759 0.00072 -0.00117 0.01995 0.01821 2.77580 D42 0.04507 -0.00642 -0.03600 -0.03858 -0.07457 -0.02949 D43 1.91033 -0.00538 -0.03483 -0.03854 -0.07337 1.83696 D44 0.01503 -0.00135 -0.00556 -0.00433 -0.00957 0.00546 D45 2.65683 0.00155 -0.00595 0.05212 0.04647 2.70329 D46 -2.68966 0.00068 0.02837 -0.02717 0.00139 -2.68828 D47 -0.04787 0.00359 0.02798 0.02929 0.05742 0.00956 D48 1.96626 -0.00215 0.00121 -0.04211 -0.04045 1.92581 D49 -2.69967 -0.00100 -0.00290 -0.04233 -0.04470 -2.74436 D50 -1.50649 -0.00371 -0.01919 -0.03311 -0.05244 -1.55893 D51 0.11077 -0.00255 -0.02329 -0.03333 -0.05669 0.05408 D52 1.57307 -0.00411 -0.02169 -0.00678 -0.02851 1.54456 D53 -0.03510 -0.00325 -0.02100 -0.01316 -0.03409 -0.06919 D54 -1.94768 -0.00196 -0.01678 0.02669 0.01025 -1.93743 D55 2.72735 -0.00110 -0.01609 0.02031 0.00466 2.73201 D56 -1.52006 0.00191 0.00885 0.00657 0.01557 -1.50449 D57 0.52210 0.00089 0.00377 0.00985 0.01374 0.53584 D58 2.75708 -0.00001 0.00546 -0.00431 0.00129 2.75837 D59 0.10096 0.00173 0.00643 -0.00754 -0.00119 0.09977 D60 2.14313 0.00072 0.00135 -0.00425 -0.00302 2.14010 D61 -1.90508 -0.00018 0.00304 -0.01841 -0.01547 -1.92055 D62 1.47670 0.00394 0.01728 0.01944 0.03657 1.51328 D63 -0.56165 0.00261 0.01996 0.01427 0.03411 -0.52755 D64 -2.79599 0.00346 0.01810 0.02833 0.04628 -2.74971 D65 -0.12878 0.00052 0.00984 0.02459 0.03457 -0.09420 D66 -2.16714 -0.00081 0.01252 0.01941 0.03211 -2.13503 D67 1.88172 0.00003 0.01066 0.03347 0.04428 1.92600 Item Value Threshold Converged? Maximum Force 0.008589 0.000450 NO RMS Force 0.002117 0.000300 NO Maximum Displacement 0.206560 0.001800 NO RMS Displacement 0.051160 0.001200 NO Predicted change in Energy=-2.115400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310609 0.707325 0.108034 2 6 0 0.116552 1.361383 -0.044893 3 6 0 0.111085 -1.367859 -0.042648 4 6 0 1.307630 -0.718379 0.107191 5 1 0 2.259399 1.233198 0.051322 6 1 0 0.079084 2.430830 -0.239963 7 1 0 0.069528 -2.437471 -0.235561 8 1 0 2.254291 -1.248252 0.050908 9 6 0 -1.174625 -0.774357 0.477395 10 1 0 -1.308758 -1.139342 1.516601 11 1 0 -2.038474 -1.142949 -0.118623 12 6 0 -1.171411 0.774111 0.476433 13 1 0 -1.297534 1.138701 1.516753 14 1 0 -2.037788 1.149398 -0.112566 15 6 0 -0.285286 -0.670701 -2.092672 16 1 0 0.461643 -1.411305 -2.299484 17 6 0 -0.293993 0.709611 -2.100735 18 1 0 0.442601 1.457062 -2.320351 19 8 0 -1.612547 1.178028 -2.317353 20 8 0 -1.595826 -1.158704 -2.316291 21 6 0 -2.447211 0.003530 -2.545169 22 1 0 -3.253142 -0.002378 -1.807287 23 1 0 -2.749070 0.001004 -3.604577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370018 0.000000 3 C 2.401657 2.729249 0.000000 4 C 1.425707 2.401501 1.369670 0.000000 5 H 1.086260 2.148832 3.374846 2.172012 0.000000 6 H 2.146678 1.087737 3.803945 3.398140 2.504584 7 H 3.398247 3.803927 1.087663 2.146078 4.283882 8 H 2.172114 3.374804 2.148579 1.086324 2.481455 9 C 2.916881 2.549767 1.508555 2.510333 4.000542 10 H 3.500760 3.274661 2.121186 3.001521 4.528546 11 H 3.832915 3.304732 2.162628 3.380482 4.913925 12 C 2.510100 1.508483 2.549956 2.917106 3.487397 13 H 2.995494 2.118482 3.270899 3.496068 3.848141 14 H 3.384650 2.165802 3.310458 3.837800 4.301127 15 C 3.047777 2.912772 2.201304 2.716441 3.833662 16 H 3.317452 3.590274 2.284314 2.643469 3.968830 17 C 2.730094 2.195413 2.952235 3.078845 3.380133 18 H 2.685628 2.300689 3.643901 3.372503 2.995947 19 O 3.827389 2.861376 3.824491 4.242901 4.539342 20 O 4.219808 3.800306 2.850744 3.807519 5.117572 21 C 4.653604 3.829886 3.832518 4.653493 5.514166 22 H 4.999995 4.039890 4.036893 4.997851 5.947199 23 H 5.546473 4.767994 4.768816 5.545408 6.322077 6 7 8 9 10 6 H 0.000000 7 H 4.868312 0.000000 8 H 4.283897 2.503896 0.000000 9 C 3.515625 2.195944 3.487683 0.000000 10 H 4.213995 2.579706 3.854275 1.109574 0.000000 11 H 4.155800 2.476516 4.297401 1.112354 1.790658 12 C 2.195833 3.515839 4.000807 1.548472 2.182228 13 H 2.578901 4.210519 4.523462 2.180633 2.278071 14 H 2.477791 4.161915 4.919085 2.189507 2.902414 15 C 3.631087 2.587708 3.373122 2.721565 3.780737 16 H 4.376069 2.338066 2.960493 3.285443 4.215542 17 C 2.562079 3.676295 3.867369 3.102326 4.187302 18 H 2.325593 4.433161 4.027879 3.927090 4.952855 19 O 2.957478 4.498341 5.142755 3.437179 4.490178 20 O 4.472272 2.956025 4.520514 2.851283 3.843676 21 C 4.193796 4.198423 5.514589 3.370531 4.370379 22 H 4.413699 4.409097 5.944485 3.183701 4.015165 23 H 5.022264 5.024035 6.321142 4.443260 5.440713 11 12 13 14 15 11 H 0.000000 12 C 2.186551 0.000000 13 H 2.903338 1.109549 0.000000 14 H 2.292355 1.112821 1.789629 0.000000 15 C 2.682081 3.077824 4.162515 3.210116 0.000000 16 H 3.328476 3.892124 4.915374 4.193682 1.071992 17 C 3.225517 2.723199 3.778549 2.680867 1.380363 18 H 4.214664 3.300524 4.225256 3.334861 2.260317 19 O 3.225331 2.857094 3.847226 2.245603 2.286898 20 O 2.241859 3.422748 4.478758 3.221656 1.416215 21 C 2.714702 3.369205 4.371451 2.719963 2.309385 22 H 2.372321 3.186206 4.021903 2.382383 3.055531 23 H 3.737038 4.443123 5.443283 3.744178 2.967706 16 17 18 19 20 16 H 0.000000 17 C 2.260259 0.000000 18 H 2.868506 1.072140 0.000000 19 O 3.317714 1.415953 2.074006 0.000000 20 O 2.072985 2.287320 3.316237 2.336792 0.000000 21 C 3.244002 2.309203 3.242578 1.458770 1.458777 22 H 4.003368 3.057712 4.006459 2.084485 2.083956 23 H 3.742534 2.964974 3.735787 2.081830 2.081965 21 22 23 21 C 0.000000 22 H 1.092717 0.000000 23 H 1.101576 1.866642 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 2.067067 0.728262 -0.649315 2 6 0 1.135999 1.364615 0.128578 3 6 0 1.155162 -1.364386 0.097148 4 6 0 2.075519 -0.697310 -0.667019 5 1 0 2.668374 1.268707 -1.374787 6 1 0 0.959435 2.434052 0.037458 7 1 0 0.994041 -2.433816 -0.018478 8 1 0 2.683908 -1.212516 -1.404939 9 6 0 0.654352 -0.792358 1.400111 10 1 0 1.325916 -1.163017 2.201839 11 1 0 -0.367737 -1.171938 1.620533 12 6 0 0.643784 0.755974 1.418074 13 1 0 1.315944 1.114919 2.224584 14 1 0 -0.380686 1.120119 1.655205 15 6 0 -0.620096 -0.666088 -1.001296 16 1 0 -0.256355 -1.394505 -1.698626 17 6 0 -0.642676 0.713952 -0.981733 18 1 0 -0.306932 1.473296 -1.660082 19 8 0 -1.703770 1.163018 -0.158725 20 8 0 -1.673400 -1.173179 -0.201875 21 6 0 -2.430348 -0.023230 0.280492 22 1 0 -2.440029 -0.044011 1.372968 23 1 0 -3.411089 -0.026599 -0.221112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9327810 1.0869125 1.0004429 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 383.1170635303 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= 0.999236 -0.036119 0.000151 -0.014944 Ang= -4.48 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) = -0.664060938811E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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 0.000285691 0.003071363 -0.001739385 2 6 -0.000187277 0.004896248 0.018409815 3 6 -0.000096486 -0.004255515 0.019191707 4 6 0.000347059 -0.002875237 -0.000879657 5 1 -0.000066521 -0.000235447 0.000044914 6 1 0.000070609 0.001488229 0.000361971 7 1 -0.000075110 -0.001312691 -0.000128531 8 1 -0.000025662 0.000253912 -0.000050205 9 6 0.001185866 0.004188922 -0.000033380 10 1 -0.001389247 -0.000434685 -0.000580526 11 1 0.001309079 -0.001220956 0.002808773 12 6 0.001287029 -0.004073793 0.000844657 13 1 -0.001573778 0.000547261 -0.000351817 14 1 0.001797483 0.000864999 0.002694593 15 6 -0.004044678 0.007946901 -0.020068691 16 1 -0.000874921 -0.000115877 -0.000973838 17 6 -0.003190122 -0.009278946 -0.017450133 18 1 -0.001011091 0.000161815 -0.000265620 19 8 0.001177976 -0.002966667 -0.001836124 20 8 0.001323363 0.003267091 -0.001677118 21 6 0.005040380 0.000050208 -0.000739822 22 1 -0.000766256 0.000091073 0.000827290 23 1 -0.000523386 -0.000058206 0.001591127 ------------------------------------------------------------------- Cartesian Forces: Max 0.020068691 RMS 0.005087130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018332836 RMS 0.002519326 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.63D-03 DEPred=-2.12D-03 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 3.1174D+00 7.8876D-01 Trust test= 7.72D-01 RLast= 2.63D-01 DXMaxT set to 1.85D+00 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01150 0.01372 0.01680 0.01799 0.01853 Eigenvalues --- 0.02041 0.02122 0.02302 0.02412 0.02673 Eigenvalues --- 0.02862 0.02993 0.03120 0.03892 0.05250 Eigenvalues --- 0.05577 0.06308 0.06854 0.07070 0.07403 Eigenvalues --- 0.07469 0.08439 0.09058 0.09472 0.09951 Eigenvalues --- 0.10988 0.13927 0.14210 0.14698 0.15083 Eigenvalues --- 0.15148 0.15690 0.15887 0.18605 0.19229 Eigenvalues --- 0.20015 0.20650 0.22042 0.25825 0.29206 Eigenvalues --- 0.30731 0.32807 0.33194 0.33680 0.33792 Eigenvalues --- 0.34101 0.34637 0.34969 0.35098 0.35126 Eigenvalues --- 0.35619 0.36209 0.36227 0.37773 0.39380 Eigenvalues --- 0.40080 0.44525 0.50623 0.52345 0.56155 Eigenvalues --- 0.583611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.09533642D-03 EMin= 1.14954772D-02 Quartic linear search produced a step of -0.16389. Iteration 1 RMS(Cart)= 0.02550844 RMS(Int)= 0.00024344 Iteration 2 RMS(Cart)= 0.00042412 RMS(Int)= 0.00007567 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007567 Iteration 1 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58896 0.00001 0.00071 -0.00286 -0.00213 2.58683 R2 2.69420 0.00291 0.00056 0.00039 0.00099 2.69518 R3 2.05273 -0.00017 0.00012 -0.00102 -0.00090 2.05183 R4 2.05553 0.00140 0.00000 0.00232 0.00232 2.05785 R5 2.85062 -0.00275 0.00072 -0.00899 -0.00829 2.84233 R6 4.14873 0.01833 0.00000 0.00000 0.00000 4.14873 R7 2.58830 0.00035 0.00103 -0.00315 -0.00210 2.58620 R8 2.05539 0.00132 -0.00007 0.00237 0.00230 2.05769 R9 2.85076 -0.00301 0.00077 -0.00961 -0.00884 2.84191 R10 4.15986 0.01777 0.00000 0.00000 0.00000 4.15986 R11 2.05286 -0.00014 0.00015 -0.00103 -0.00088 2.05197 R12 2.09679 -0.00023 -0.00048 0.00189 0.00141 2.09820 R13 2.10204 -0.00150 -0.00205 0.00282 0.00079 2.10283 R14 2.92619 -0.00314 0.00033 -0.01042 -0.01003 2.91616 R15 4.23650 0.00396 -0.00683 0.09060 0.08375 4.32025 R16 2.09674 0.00003 -0.00034 0.00202 0.00168 2.09842 R17 2.10293 -0.00295 -0.00459 0.00344 -0.00112 2.10181 R18 4.24357 0.00349 -0.00922 0.09059 0.08137 4.32495 R19 2.02577 -0.00034 0.00023 -0.00159 -0.00137 2.02441 R20 2.60851 -0.00326 -0.00023 -0.00232 -0.00262 2.60589 R21 2.67626 -0.00249 0.00001 -0.00621 -0.00620 2.67006 R22 2.02605 -0.00053 0.00010 -0.00159 -0.00149 2.02456 R23 2.67576 -0.00083 0.00132 -0.00624 -0.00495 2.67081 R24 2.75668 -0.00269 -0.00034 -0.00514 -0.00552 2.75116 R25 2.75669 -0.00297 -0.00033 -0.00507 -0.00541 2.75128 R26 2.06494 0.00112 0.00006 0.00110 0.00116 2.06609 R27 2.08168 -0.00139 0.00003 -0.00249 -0.00245 2.07923 A1 2.06635 -0.00079 0.00034 0.00029 0.00061 2.06696 A2 2.12271 0.00055 0.00019 0.00078 0.00100 2.12370 A3 2.07820 0.00031 0.00011 -0.00063 -0.00049 2.07770 A4 2.11697 0.00008 0.00094 -0.00236 -0.00141 2.11556 A5 2.11731 -0.00014 -0.00068 0.00462 0.00381 2.12112 A6 1.99911 0.00017 -0.00023 0.00173 0.00153 2.00063 A7 2.11659 0.00006 0.00109 -0.00224 -0.00115 2.11544 A8 2.11798 0.00032 0.00016 0.00428 0.00435 2.12233 A9 1.99926 -0.00016 -0.00034 0.00160 0.00127 2.00053 A10 2.06698 -0.00077 0.00061 -0.00006 0.00054 2.06752 A11 2.07827 0.00020 -0.00029 -0.00051 -0.00078 2.07749 A12 2.12272 0.00058 -0.00007 0.00082 0.00075 2.12347 A13 1.87180 0.00038 -0.00140 0.00882 0.00744 1.87924 A14 1.92495 -0.00084 0.00057 -0.00947 -0.00895 1.91600 A15 1.97299 0.00050 -0.00016 0.00344 0.00325 1.97625 A16 1.87440 -0.00020 0.00167 -0.01459 -0.01295 1.86144 A17 1.90686 0.00019 0.00083 -0.00346 -0.00272 1.90414 A18 1.90990 -0.00005 -0.00138 0.01404 0.01281 1.92271 A19 1.95438 0.00288 0.00677 -0.03072 -0.02381 1.93058 A20 1.97284 0.00138 0.00114 0.00257 0.00375 1.97659 A21 1.86833 0.00027 0.00080 0.00921 0.01005 1.87838 A22 1.92892 -0.00197 -0.00520 -0.00806 -0.01327 1.91565 A23 1.90474 0.00021 0.00311 -0.00368 -0.00069 1.90405 A24 1.91341 0.00015 -0.00329 0.01323 0.01015 1.92356 A25 1.87229 -0.00008 0.00371 -0.01445 -0.01081 1.86148 A26 1.95685 0.00213 0.00139 -0.03030 -0.02867 1.92818 A27 2.33798 0.00089 0.00149 -0.00105 0.00040 2.33838 A28 1.95654 -0.00099 -0.00090 0.00314 0.00222 1.95877 A29 1.91539 0.00030 0.00012 -0.00072 -0.00054 1.91484 A30 2.33782 0.00090 0.00003 -0.00123 -0.00115 2.33667 A31 1.91513 -0.00011 -0.00035 -0.00052 -0.00080 1.91433 A32 1.95822 -0.00091 -0.00274 0.00305 0.00035 1.95857 A33 1.59272 0.00338 0.00316 0.01217 0.01534 1.60806 A34 1.60552 -0.00134 -0.00178 -0.00260 -0.00432 1.60121 A35 1.86539 -0.00059 -0.00025 0.00122 0.00103 1.86643 A36 1.59630 0.00272 -0.00054 0.01288 0.01233 1.60864 A37 1.60377 -0.00155 0.00083 -0.00366 -0.00277 1.60101 A38 1.86536 -0.00008 -0.00035 0.00130 0.00106 1.86642 A39 1.85774 0.00038 0.00027 -0.00089 -0.00065 1.85709 A40 1.89747 -0.00028 -0.00064 -0.00040 -0.00103 1.89644 A41 1.88476 0.00023 -0.00073 0.00583 0.00510 1.88986 A42 1.89674 0.00042 0.00041 -0.00032 0.00012 1.89686 A43 1.88493 -0.00042 -0.00184 0.00632 0.00446 1.88939 A44 2.03455 -0.00027 0.00237 -0.00986 -0.00749 2.02706 D1 -2.93676 -0.00054 -0.00201 -0.00295 -0.00499 -2.94175 D2 0.55684 -0.00094 -0.00208 -0.01690 -0.01902 0.53783 D3 0.01216 -0.00007 0.00209 -0.00034 0.00173 0.01389 D4 -2.77742 -0.00047 0.00201 -0.01429 -0.01229 -2.78971 D5 -0.00315 0.00015 0.00143 0.00092 0.00235 -0.00081 D6 2.95505 0.00030 0.00296 0.00251 0.00548 2.96053 D7 -2.95709 -0.00034 -0.00256 -0.00178 -0.00436 -2.96145 D8 0.00111 -0.00019 -0.00104 -0.00019 -0.00123 -0.00011 D9 -0.52830 0.00004 -0.00048 0.01501 0.01459 -0.51371 D10 1.56948 0.00131 0.00467 0.01816 0.02285 1.59233 D11 -2.68017 0.00033 0.00676 0.00194 0.00865 -2.67153 D12 2.94313 -0.00032 -0.00078 0.00277 0.00203 2.94515 D13 -1.24228 0.00095 0.00437 0.00592 0.01029 -1.23200 D14 0.79125 -0.00004 0.00647 -0.01030 -0.00391 0.78733 D15 2.94025 -0.00008 -0.00199 0.00262 0.00067 2.94092 D16 -0.01306 -0.00020 -0.00353 0.00114 -0.00238 -0.01544 D17 -0.55181 0.00062 0.00119 0.01545 0.01666 -0.53515 D18 2.77807 0.00050 -0.00035 0.01396 0.01361 2.79167 D19 -1.57677 -0.00127 -0.00358 -0.01774 -0.02133 -1.59810 D20 2.67050 -0.00081 -0.00507 -0.00032 -0.00535 2.66515 D21 0.52607 -0.00047 -0.00360 -0.01399 -0.01765 0.50842 D22 1.23633 -0.00058 -0.00036 -0.00650 -0.00683 1.22950 D23 -0.79958 -0.00011 -0.00185 0.01092 0.00914 -0.79044 D24 -2.94401 0.00022 -0.00037 -0.00275 -0.00315 -2.94717 D25 -0.74601 -0.00072 0.00351 -0.00887 -0.00508 -0.75109 D26 -2.78031 -0.00062 0.00392 -0.00600 -0.00196 -2.78227 D27 1.43490 -0.00070 0.00275 -0.00123 0.00178 1.43668 D28 0.00042 0.00037 0.00300 -0.00033 0.00268 0.00310 D29 -2.07641 -0.00098 -0.00093 -0.01104 -0.01192 -2.08833 D30 2.16085 -0.00109 -0.00529 0.00094 -0.00428 2.15657 D31 2.08316 0.00131 0.00170 0.01062 0.01228 2.09545 D32 0.00634 -0.00004 -0.00224 -0.00009 -0.00231 0.00402 D33 -2.03959 -0.00015 -0.00660 0.01189 0.00533 -2.03426 D34 -2.15235 0.00114 0.00339 -0.00091 0.00241 -2.14994 D35 2.05401 -0.00021 -0.00055 -0.01161 -0.01219 2.04182 D36 0.00808 -0.00032 -0.00490 0.00037 -0.00455 0.00353 D37 0.01027 0.00142 0.00711 0.01301 0.02028 0.03055 D38 -1.85623 0.00144 0.00745 0.01130 0.01881 -1.83743 D39 0.74473 0.00176 -0.00320 0.00867 0.00506 0.74979 D40 -1.44122 0.00127 0.00102 0.00165 0.00245 -1.43877 D41 2.77580 0.00098 -0.00298 0.00710 0.00400 2.77980 D42 -0.02949 0.00095 0.01222 -0.01483 -0.00276 -0.03225 D43 1.83696 0.00046 0.01203 -0.01317 -0.00124 1.83572 D44 0.00546 0.00023 0.00157 0.00005 0.00161 0.00707 D45 2.70329 -0.00043 -0.00762 0.00470 -0.00295 2.70035 D46 -2.68828 -0.00006 -0.00023 -0.00475 -0.00497 -2.69324 D47 0.00956 -0.00071 -0.00941 -0.00010 -0.00952 0.00004 D48 1.92581 0.00126 0.00663 -0.00491 0.00165 1.92745 D49 -2.74436 0.00046 0.00733 -0.00476 0.00257 -2.74180 D50 -1.55893 0.00192 0.00860 -0.00216 0.00636 -1.55258 D51 0.05408 0.00112 0.00929 -0.00201 0.00728 0.06136 D52 1.54456 -0.00038 0.00467 0.00319 0.00799 1.55255 D53 -0.06919 0.00002 0.00559 0.00216 0.00777 -0.06142 D54 -1.93743 -0.00043 -0.00168 0.00579 0.00415 -1.93328 D55 2.73201 -0.00003 -0.00076 0.00476 0.00393 2.73594 D56 -1.50449 -0.00243 -0.00255 -0.01535 -0.01796 -1.52245 D57 0.53584 -0.00187 -0.00225 -0.01639 -0.01867 0.51717 D58 2.75837 -0.00224 -0.00021 -0.02504 -0.02528 2.73309 D59 0.09977 0.00067 0.00020 -0.00335 -0.00318 0.09659 D60 2.14010 0.00123 0.00050 -0.00440 -0.00390 2.13621 D61 -1.92055 0.00086 0.00254 -0.01304 -0.01050 -1.93105 D62 1.51328 0.00125 -0.00599 0.01571 0.00974 1.52301 D63 -0.52755 0.00116 -0.00559 0.01681 0.01122 -0.51632 D64 -2.74971 0.00150 -0.00759 0.02508 0.01749 -2.73221 D65 -0.09420 -0.00112 -0.00567 0.00330 -0.00237 -0.09657 D66 -2.13503 -0.00121 -0.00526 0.00439 -0.00088 -2.13591 D67 1.92600 -0.00087 -0.00726 0.01266 0.00539 1.93139 Item Value Threshold Converged? Maximum Force 0.003569 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.106643 0.001800 NO RMS Displacement 0.025738 0.001200 NO Predicted change in Energy=-6.257464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289919 0.713854 0.076976 2 6 0 0.091672 1.365773 -0.037317 3 6 0 0.091836 -1.364312 -0.038140 4 6 0 1.289710 -0.712375 0.076009 5 1 0 2.235775 1.240891 -0.003721 6 1 0 0.048004 2.437288 -0.226513 7 1 0 0.048438 -2.435378 -0.229445 8 1 0 2.235580 -1.239413 -0.005526 9 6 0 -1.182213 -0.771370 0.497455 10 1 0 -1.312577 -1.136412 1.537919 11 1 0 -2.049601 -1.153439 -0.085570 12 6 0 -1.181365 0.771793 0.500148 13 1 0 -1.307157 1.133291 1.542534 14 1 0 -2.049688 1.157545 -0.078005 15 6 0 -0.264838 -0.682400 -2.100546 16 1 0 0.477235 -1.425763 -2.311157 17 6 0 -0.264981 0.696576 -2.097611 18 1 0 0.476721 1.439734 -2.310667 19 8 0 -1.577348 1.172940 -2.317343 20 8 0 -1.576488 -1.158644 -2.322250 21 6 0 -2.418594 0.007356 -2.548038 22 1 0 -3.224385 0.005783 -1.809075 23 1 0 -2.728899 0.009166 -3.603652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368889 0.000000 3 C 2.401547 2.730085 0.000000 4 C 1.426229 2.401425 1.368559 0.000000 5 H 1.085783 2.148000 3.374129 2.171784 0.000000 6 H 2.145852 1.088965 3.806516 3.399078 2.503466 7 H 3.398945 3.806250 1.088882 2.145413 4.283731 8 H 2.171712 3.374070 2.147627 1.085857 2.480304 9 C 2.914468 2.544827 1.503876 2.508286 3.997876 10 H 3.511527 3.273258 2.123270 3.014778 4.540818 11 H 3.829569 3.306632 2.152317 3.372187 4.909580 12 C 2.507922 1.504096 2.544354 2.913565 3.485797 13 H 3.011410 2.122899 3.270127 3.507264 3.867151 14 H 3.372515 2.151845 3.308697 3.830392 4.286917 15 C 3.018012 2.928998 2.201304 2.674867 3.787980 16 H 3.307808 3.621006 2.306277 2.620610 3.940529 17 C 2.673357 2.195413 2.935302 3.021065 3.306725 18 H 2.624696 2.306914 3.629764 3.314928 2.907888 19 O 3.763607 2.832195 3.797181 4.183607 4.460647 20 O 4.180768 3.791617 2.835976 3.763760 5.066231 21 C 4.598142 3.801376 3.805696 4.599474 5.445945 22 H 4.943429 3.998116 4.001336 4.944325 5.882019 23 H 5.494953 4.744971 4.749301 5.496340 6.254969 6 7 8 9 10 6 H 0.000000 7 H 4.872667 0.000000 8 H 4.283976 2.502811 0.000000 9 C 3.511844 2.193584 3.486167 0.000000 10 H 4.211381 2.581328 3.870691 1.110322 0.000000 11 H 4.160906 2.462892 4.286791 1.112771 1.783034 12 C 2.193914 3.511505 3.997019 1.543165 2.176105 13 H 2.581937 4.208675 4.536210 2.176128 2.269714 14 H 2.461729 4.163432 4.910619 2.191890 2.901169 15 C 3.652715 2.583040 3.309300 2.756647 3.813438 16 H 4.410572 2.353022 2.905588 3.327206 4.254707 17 C 2.574693 3.660248 3.791791 3.119383 4.204091 18 H 2.350023 4.419435 3.947795 3.940380 4.964849 19 O 2.934606 4.474647 5.069750 3.443772 4.501806 20 O 4.467864 2.941134 4.461569 2.873355 3.869243 21 C 4.168712 4.174815 5.447949 3.377882 4.384806 22 H 4.373242 4.377884 5.883410 3.177187 4.020197 23 H 5.001204 5.007462 6.257117 4.452029 5.454729 11 12 13 14 15 11 H 0.000000 12 C 2.191670 0.000000 13 H 2.903632 1.110438 0.000000 14 H 2.310997 1.112228 1.782719 0.000000 15 C 2.732652 3.117420 4.201808 3.265234 0.000000 16 H 3.378209 3.934926 4.958200 4.248033 1.071270 17 C 3.264313 2.755680 3.811497 2.734315 1.378979 18 H 4.249460 3.331077 4.257145 3.383364 2.257767 19 O 3.258201 2.873322 3.869525 2.288662 2.282974 20 O 2.286176 3.442185 4.501339 3.259644 1.412935 21 C 2.747245 3.377357 4.385864 2.749562 2.305358 22 H 2.386290 3.176982 4.022477 2.388110 3.052452 23 H 3.766962 4.451701 5.456028 3.769654 2.968027 16 17 18 19 20 16 H 0.000000 17 C 2.258497 0.000000 18 H 2.865497 1.071353 0.000000 19 O 3.312795 1.413334 2.071333 0.000000 20 O 2.071051 2.283058 3.311702 2.331589 0.000000 21 C 3.239718 2.305637 3.238966 1.455851 1.455912 22 H 4.000425 3.052625 4.000749 2.081664 2.082019 23 H 3.742842 2.968432 3.740900 2.082074 2.081784 21 22 23 21 C 0.000000 22 H 1.093329 0.000000 23 H 1.100279 1.861727 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 2.021953 0.717634 -0.691680 2 6 0 1.132077 1.365048 0.122465 3 6 0 1.139267 -1.365017 0.115075 4 6 0 2.025113 -0.708586 -0.695683 5 1 0 2.594628 1.248146 -1.446350 6 1 0 0.959393 2.436310 0.030679 7 1 0 0.971235 -2.436322 0.016403 8 1 0 2.600146 -1.232142 -1.453517 9 6 0 0.680996 -0.776575 1.420972 10 1 0 1.366715 -1.141640 2.214276 11 1 0 -0.332005 -1.162121 1.672850 12 6 0 0.679215 0.766581 1.425944 13 1 0 1.367379 1.128069 2.218933 14 1 0 -0.332960 1.148850 1.683671 15 6 0 -0.632159 -0.685345 -1.001094 16 1 0 -0.288910 -1.426040 -1.694759 17 6 0 -0.633961 0.693622 -0.995629 18 1 0 -0.296964 1.439436 -1.686999 19 8 0 -1.678083 1.165012 -0.167912 20 8 0 -1.674579 -1.166555 -0.177576 21 6 0 -2.409905 -0.003790 0.298821 22 1 0 -2.401701 -0.008031 1.392111 23 1 0 -3.401239 -0.003599 -0.178536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107210 1.0972722 1.0163320 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 383.5377678013 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= 0.999962 0.005881 -0.006013 0.002252 Ang= 1.00 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) = -0.728383262737E-02 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 0.002031994 0.002297482 0.001071111 2 6 0.002585943 0.006061996 0.017530040 3 6 0.002420985 -0.006159790 0.017422397 4 6 0.002137124 -0.002226869 0.001144640 5 1 0.000176827 -0.000114923 -0.000004431 6 1 -0.000073743 0.001021830 0.000222671 7 1 -0.000083709 -0.001028487 0.000157541 8 1 0.000184039 0.000121248 -0.000003548 9 6 -0.001579837 0.001693360 0.000082531 10 1 -0.000677877 -0.000687873 -0.000464219 11 1 0.000899552 0.000099279 0.001980200 12 6 -0.001391765 -0.001603666 0.000258266 13 1 -0.000699375 0.000667299 -0.000471962 14 1 0.000692753 -0.000113584 0.001852307 15 6 -0.003298855 0.006937227 -0.018261757 16 1 -0.000697911 -0.000462873 -0.000804287 17 6 -0.003310951 -0.007048389 -0.018311043 18 1 -0.000697600 0.000521111 -0.000717377 19 8 -0.000080414 -0.000449780 -0.002268305 20 8 -0.000120341 0.000445180 -0.002222837 21 6 0.002520478 0.000038273 0.000005391 22 1 -0.000725303 -0.000019135 0.001003482 23 1 -0.000212013 0.000011084 0.000799189 ------------------------------------------------------------------- Cartesian Forces: Max 0.018311043 RMS 0.004743883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020258611 RMS 0.002566389 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.43D-04 DEPred=-6.26D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 3.1174D+00 4.6203D-01 Trust test= 1.03D+00 RLast= 1.54D-01 DXMaxT set to 1.85D+00 ITU= 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00968 0.01365 0.01524 0.01705 0.01873 Eigenvalues --- 0.02044 0.02113 0.02288 0.02401 0.02689 Eigenvalues --- 0.02863 0.03094 0.03587 0.03856 0.05264 Eigenvalues --- 0.05353 0.06477 0.06879 0.06895 0.07380 Eigenvalues --- 0.07505 0.08491 0.09064 0.09511 0.10942 Eigenvalues --- 0.11296 0.13937 0.14226 0.14670 0.15156 Eigenvalues --- 0.15216 0.15709 0.15906 0.18585 0.19278 Eigenvalues --- 0.20102 0.20689 0.22251 0.25399 0.29181 Eigenvalues --- 0.32409 0.32866 0.33674 0.33792 0.33996 Eigenvalues --- 0.34096 0.34643 0.34969 0.35098 0.35113 Eigenvalues --- 0.35549 0.36209 0.36311 0.37771 0.39378 Eigenvalues --- 0.40276 0.44514 0.50187 0.52468 0.57357 Eigenvalues --- 0.586701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.20270340D-04 EMin= 9.67891872D-03 Quartic linear search produced a step of 0.03916. Iteration 1 RMS(Cart)= 0.00707877 RMS(Int)= 0.00005384 Iteration 2 RMS(Cart)= 0.00005948 RMS(Int)= 0.00002371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002371 Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58683 0.00211 -0.00008 0.00344 0.00335 2.59018 R2 2.69518 0.00237 0.00004 0.00726 0.00730 2.70248 R3 2.05183 0.00010 -0.00004 0.00016 0.00012 2.05196 R4 2.05785 0.00097 0.00009 0.00291 0.00300 2.06085 R5 2.84233 0.00155 -0.00032 0.00242 0.00210 2.84442 R6 4.14873 0.02026 0.00000 0.00000 0.00000 4.14873 R7 2.58620 0.00226 -0.00008 0.00355 0.00347 2.58967 R8 2.05769 0.00099 0.00009 0.00299 0.00308 2.06077 R9 2.84191 0.00152 -0.00035 0.00216 0.00182 2.84373 R10 4.15986 0.02011 0.00000 0.00000 0.00000 4.15986 R11 2.05197 0.00010 -0.00003 0.00016 0.00013 2.05210 R12 2.09820 -0.00013 0.00006 0.00107 0.00112 2.09933 R13 2.10283 -0.00097 0.00003 -0.00129 -0.00125 2.10158 R14 2.91616 -0.00048 -0.00039 -0.00051 -0.00086 2.91530 R15 4.32025 0.00143 0.00328 0.04685 0.05012 4.37036 R16 2.09842 -0.00015 0.00007 0.00102 0.00108 2.09951 R17 2.10181 -0.00084 -0.00004 -0.00053 -0.00056 2.10124 R18 4.32495 0.00141 0.00319 0.04660 0.04977 4.37472 R19 2.02441 0.00000 -0.00005 0.00000 -0.00005 2.02436 R20 2.60589 -0.00002 -0.00010 0.00175 0.00164 2.60754 R21 2.67006 -0.00064 -0.00024 -0.00095 -0.00119 2.66887 R22 2.02456 0.00002 -0.00006 0.00010 0.00004 2.02461 R23 2.67081 -0.00056 -0.00019 -0.00100 -0.00120 2.66962 R24 2.75116 -0.00111 -0.00022 -0.00202 -0.00227 2.74889 R25 2.75128 -0.00109 -0.00021 -0.00196 -0.00220 2.74908 R26 2.06609 0.00121 0.00005 0.00381 0.00386 2.06995 R27 2.07923 -0.00071 -0.00010 -0.00176 -0.00185 2.07737 A1 2.06696 -0.00060 0.00002 -0.00292 -0.00290 2.06406 A2 2.12370 0.00049 0.00004 0.00240 0.00244 2.12615 A3 2.07770 0.00008 -0.00002 -0.00027 -0.00029 2.07742 A4 2.11556 -0.00005 -0.00006 -0.00124 -0.00133 2.11423 A5 2.12112 0.00013 0.00015 -0.00262 -0.00253 2.11859 A6 2.00063 -0.00024 0.00006 -0.00100 -0.00097 1.99967 A7 2.11544 -0.00004 -0.00005 -0.00106 -0.00115 2.11429 A8 2.12233 0.00012 0.00017 -0.00285 -0.00274 2.11959 A9 2.00053 -0.00023 0.00005 -0.00086 -0.00084 1.99969 A10 2.06752 -0.00060 0.00002 -0.00308 -0.00307 2.06445 A11 2.07749 0.00007 -0.00003 -0.00027 -0.00029 2.07720 A12 2.12347 0.00050 0.00003 0.00249 0.00251 2.12599 A13 1.87924 -0.00065 0.00029 0.00123 0.00153 1.88077 A14 1.91600 0.00096 -0.00035 0.00077 0.00038 1.91638 A15 1.97625 0.00018 0.00013 -0.00060 -0.00049 1.97575 A16 1.86144 -0.00076 -0.00051 -0.01376 -0.01428 1.84716 A17 1.90414 0.00089 -0.00011 0.00375 0.00363 1.90777 A18 1.92271 -0.00067 0.00050 0.00760 0.00815 1.93086 A19 1.93058 0.00385 -0.00093 -0.01282 -0.01373 1.91684 A20 1.97659 0.00021 0.00015 -0.00107 -0.00094 1.97565 A21 1.87838 -0.00065 0.00039 0.00160 0.00200 1.88038 A22 1.91565 0.00095 -0.00052 0.00176 0.00120 1.91685 A23 1.90405 0.00089 -0.00003 0.00359 0.00355 1.90760 A24 1.92356 -0.00071 0.00040 0.00684 0.00729 1.93085 A25 1.86148 -0.00074 -0.00042 -0.01369 -0.01413 1.84736 A26 1.92818 0.00376 -0.00112 -0.01307 -0.01416 1.91402 A27 2.33838 0.00085 0.00002 0.00092 0.00092 2.33930 A28 1.95877 -0.00090 0.00009 -0.00405 -0.00397 1.95480 A29 1.91484 -0.00005 -0.00002 -0.00069 -0.00074 1.91410 A30 2.33667 0.00087 -0.00004 0.00106 0.00100 2.33767 A31 1.91433 -0.00005 -0.00003 -0.00063 -0.00069 1.91364 A32 1.95857 -0.00093 0.00001 -0.00432 -0.00431 1.95426 A33 1.60806 0.00088 0.00060 -0.00231 -0.00172 1.60634 A34 1.60121 -0.00095 -0.00017 -0.00469 -0.00485 1.59635 A35 1.86643 -0.00030 0.00004 0.00131 0.00134 1.86777 A36 1.60864 0.00081 0.00048 -0.00224 -0.00177 1.60687 A37 1.60101 -0.00094 -0.00011 -0.00484 -0.00495 1.59606 A38 1.86642 -0.00027 0.00004 0.00130 0.00133 1.86774 A39 1.85709 0.00067 -0.00003 0.00059 0.00049 1.85758 A40 1.89644 -0.00010 -0.00004 0.00042 0.00040 1.89684 A41 1.88986 -0.00020 0.00020 0.00220 0.00241 1.89227 A42 1.89686 -0.00008 0.00000 0.00010 0.00012 1.89698 A43 1.88939 -0.00023 0.00017 0.00250 0.00269 1.89208 A44 2.02706 0.00000 -0.00029 -0.00535 -0.00565 2.02141 D1 -2.94175 -0.00010 -0.00020 -0.00377 -0.00398 -2.94573 D2 0.53783 0.00054 -0.00074 0.01376 0.01299 0.55082 D3 0.01389 -0.00028 0.00007 -0.00868 -0.00862 0.00527 D4 -2.78971 0.00035 -0.00048 0.00885 0.00835 -2.78136 D5 -0.00081 0.00001 0.00009 0.00036 0.00046 -0.00035 D6 2.96053 -0.00014 0.00021 -0.00460 -0.00437 2.95617 D7 -2.96145 0.00014 -0.00017 0.00484 0.00465 -2.95680 D8 -0.00011 -0.00001 -0.00005 -0.00012 -0.00017 -0.00028 D9 -0.51371 -0.00075 0.00057 -0.01371 -0.01312 -0.52683 D10 1.59233 0.00004 0.00089 -0.00877 -0.00788 1.58445 D11 -2.67153 -0.00070 0.00034 -0.02319 -0.02288 -2.69440 D12 2.94515 -0.00019 0.00008 0.00277 0.00285 2.94801 D13 -1.23200 0.00061 0.00040 0.00771 0.00810 -1.22389 D14 0.78733 -0.00013 -0.00015 -0.00672 -0.00690 0.78043 D15 2.94092 0.00005 0.00003 0.00308 0.00312 2.94404 D16 -0.01544 0.00026 -0.00009 0.00850 0.00841 -0.00703 D17 -0.53515 -0.00055 0.00065 -0.01436 -0.01368 -0.54883 D18 2.79167 -0.00035 0.00053 -0.00894 -0.00839 2.78328 D19 -1.59810 -0.00005 -0.00084 0.00905 0.00821 -1.58988 D20 2.66515 0.00070 -0.00021 0.02428 0.02410 2.68924 D21 0.50842 0.00073 -0.00069 0.01423 0.01353 0.52195 D22 1.22950 -0.00059 -0.00027 -0.00733 -0.00759 1.22191 D23 -0.79044 0.00016 0.00036 0.00791 0.00830 -0.78215 D24 -2.94717 0.00019 -0.00012 -0.00215 -0.00228 -2.94944 D25 -0.75109 -0.00130 -0.00020 -0.00681 -0.00693 -0.75802 D26 -2.78227 -0.00061 -0.00008 -0.00108 -0.00114 -2.78341 D27 1.43668 -0.00087 0.00007 -0.00169 -0.00153 1.43515 D28 0.00310 0.00001 0.00010 -0.00023 -0.00012 0.00297 D29 -2.08833 0.00008 -0.00047 -0.00406 -0.00452 -2.09285 D30 2.15657 0.00086 -0.00017 0.00648 0.00632 2.16289 D31 2.09545 -0.00008 0.00048 0.00354 0.00402 2.09947 D32 0.00402 -0.00001 -0.00009 -0.00028 -0.00037 0.00365 D33 -2.03426 0.00078 0.00021 0.01025 0.01046 -2.02380 D34 -2.14994 -0.00087 0.00009 -0.00655 -0.00646 -2.15640 D35 2.04182 -0.00080 -0.00048 -0.01037 -0.01086 2.03096 D36 0.00353 -0.00001 -0.00018 0.00016 -0.00002 0.00352 D37 0.03055 -0.00026 0.00079 0.00838 0.00920 0.03974 D38 -1.83743 0.00003 0.00074 0.00741 0.00817 -1.82925 D39 0.74979 0.00135 0.00020 0.00623 0.00636 0.75615 D40 -1.43877 0.00091 0.00010 0.00154 0.00154 -1.43723 D41 2.77980 0.00066 0.00016 0.00150 0.00163 2.78142 D42 -0.03225 0.00041 -0.00011 -0.00795 -0.00808 -0.04033 D43 1.83572 0.00010 -0.00005 -0.00696 -0.00703 1.82869 D44 0.00707 0.00000 0.00006 -0.00043 -0.00036 0.00671 D45 2.70035 -0.00061 -0.00012 -0.01288 -0.01301 2.68734 D46 -2.69324 0.00057 -0.00019 0.01196 0.01178 -2.68146 D47 0.00004 -0.00005 -0.00037 -0.00049 -0.00086 -0.00083 D48 1.92745 0.00074 0.00006 0.00426 0.00431 1.93177 D49 -2.74180 -0.00001 0.00010 -0.00143 -0.00134 -2.74314 D50 -1.55258 0.00073 0.00025 -0.00407 -0.00382 -1.55640 D51 0.06136 -0.00001 0.00029 -0.00976 -0.00948 0.05188 D52 1.55255 -0.00065 0.00031 0.00500 0.00530 1.55785 D53 -0.06142 0.00009 0.00030 0.01054 0.01084 -0.05058 D54 -1.93328 -0.00067 0.00016 -0.00329 -0.00311 -1.93639 D55 2.73594 0.00007 0.00015 0.00226 0.00243 2.73837 D56 -1.52245 -0.00066 -0.00070 -0.01229 -0.01298 -1.53543 D57 0.51717 -0.00045 -0.00073 -0.01165 -0.01238 0.50479 D58 2.73309 -0.00065 -0.00099 -0.01658 -0.01756 2.71554 D59 0.09659 -0.00005 -0.00012 -0.01609 -0.01621 0.08038 D60 2.13621 0.00017 -0.00015 -0.01545 -0.01561 2.12059 D61 -1.93105 -0.00003 -0.00041 -0.02037 -0.02079 -1.95184 D62 1.52301 0.00057 0.00038 0.01203 0.01240 1.53541 D63 -0.51632 0.00037 0.00044 0.01118 0.01162 -0.50471 D64 -2.73221 0.00057 0.00068 0.01611 0.01678 -2.71543 D65 -0.09657 0.00002 -0.00009 0.01580 0.01571 -0.08086 D66 -2.13591 -0.00018 -0.00003 0.01495 0.01493 -2.12098 D67 1.93139 0.00002 0.00021 0.01988 0.02009 1.95148 Item Value Threshold Converged? Maximum Force 0.002292 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.026968 0.001800 NO RMS Displacement 0.007095 0.001200 NO Predicted change in Energy=-1.618628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290533 0.715882 0.082482 2 6 0 0.089839 1.365202 -0.041762 3 6 0 0.089750 -1.363258 -0.042883 4 6 0 1.290253 -0.714208 0.081649 5 1 0 2.236922 1.242622 0.005274 6 1 0 0.046001 2.438783 -0.228340 7 1 0 0.045792 -2.436310 -0.232202 8 1 0 2.236596 -1.241057 0.003543 9 6 0 -1.182910 -0.770766 0.499174 10 1 0 -1.312622 -1.139936 1.538898 11 1 0 -2.053473 -1.161112 -0.072262 12 6 0 -1.182155 0.771940 0.502034 13 1 0 -1.307728 1.137230 1.543735 14 1 0 -2.054196 1.165181 -0.064796 15 6 0 -0.261573 -0.683308 -2.106854 16 1 0 0.478132 -1.427231 -2.323598 17 6 0 -0.261700 0.696537 -2.103107 18 1 0 0.477666 1.440611 -2.321137 19 8 0 -1.572663 1.171931 -2.329153 20 8 0 -1.572053 -1.158190 -2.334295 21 6 0 -2.415674 0.007192 -2.549899 22 1 0 -3.214812 0.005438 -1.800758 23 1 0 -2.743170 0.009311 -3.599278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370664 0.000000 3 C 2.404250 2.728460 0.000000 4 C 1.430090 2.404198 1.370395 0.000000 5 H 1.085849 2.151094 3.376874 2.175132 0.000000 6 H 2.147990 1.090555 3.806813 3.403763 2.507093 7 H 3.403634 3.806534 1.090512 2.147748 4.288588 8 H 2.175057 3.376862 2.150822 1.085926 2.483679 9 C 2.915763 2.544574 1.504838 2.508797 3.999115 10 H 3.513065 3.277361 2.125687 3.013267 4.541789 11 H 3.837894 3.313152 2.152935 3.376968 4.918479 12 C 2.508656 1.505205 2.544356 2.915160 3.486890 13 H 3.010607 2.125786 3.274559 3.509277 3.865555 14 H 3.377984 2.153468 3.315115 3.839126 4.292389 15 C 3.026543 2.929930 2.201304 2.683032 3.796415 16 H 3.322973 3.627013 2.314432 2.636883 3.955389 17 C 2.680784 2.195412 2.934416 3.028517 3.314603 18 H 2.638820 2.313363 3.633539 3.328200 2.923418 19 O 3.771188 2.834330 3.797082 4.191154 4.468500 20 O 4.188956 3.792769 2.837994 3.771829 5.074029 21 C 4.600831 3.796385 3.800054 4.602103 5.449941 22 H 4.934517 3.982931 3.985421 4.935276 5.874843 23 H 5.506847 4.745556 4.749456 5.508285 6.270181 6 7 8 9 10 6 H 0.000000 7 H 4.875095 0.000000 8 H 4.288787 2.506756 0.000000 9 C 3.512934 2.195144 3.487097 0.000000 10 H 4.216185 2.581214 3.868395 1.110917 0.000000 11 H 4.170299 2.461427 4.291482 1.112110 1.773455 12 C 2.195490 3.512809 3.998563 1.542709 2.178848 13 H 2.582029 4.213806 4.537694 2.178792 2.277177 14 H 2.461632 4.172375 4.919913 2.196609 2.904364 15 C 3.656620 2.584921 3.317485 2.765483 3.821612 16 H 4.418473 2.362011 2.922746 3.340367 4.267108 17 C 2.577761 3.661908 3.799174 3.126255 4.212038 18 H 2.358491 4.425007 3.960974 3.949918 4.976366 19 O 2.939116 4.476160 5.076853 3.453319 4.513775 20 O 4.471169 2.944454 4.469693 2.886187 3.881914 21 C 4.166787 4.171479 5.451771 3.379611 4.387583 22 H 4.361945 4.365094 5.875976 3.165565 4.010425 23 H 5.004501 5.009649 6.272305 4.454239 5.456014 11 12 13 14 15 11 H 0.000000 12 C 2.196748 0.000000 13 H 2.906881 1.111011 0.000000 14 H 2.326306 1.111931 1.773519 0.000000 15 C 2.752956 3.125943 4.211366 3.286398 0.000000 16 H 3.398287 3.946784 4.972124 4.270301 1.071243 17 C 3.284150 2.763997 3.819403 2.754520 1.379850 18 H 4.270019 3.342517 4.268127 3.402537 2.259075 19 O 3.281436 2.885846 3.882094 2.315001 2.282605 20 O 2.312696 3.452851 4.514192 3.283464 1.412303 21 C 2.763116 3.379453 4.388892 2.765383 2.305045 22 H 2.386891 3.165765 4.012923 2.388639 3.047899 23 H 3.779606 4.454114 5.457406 3.781968 2.977478 16 17 18 19 20 16 H 0.000000 17 C 2.259725 0.000000 18 H 2.867843 1.071375 0.000000 19 O 3.310805 1.412700 2.067874 0.000000 20 O 2.067790 2.282648 3.309877 2.330126 0.000000 21 C 3.237730 2.305304 3.237042 1.454652 1.454749 22 H 3.995465 3.047935 3.995612 2.082441 2.082630 23 H 3.750706 2.978003 3.749140 2.082063 2.082008 21 22 23 21 C 0.000000 22 H 1.095371 0.000000 23 H 1.099297 1.859338 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 2.024848 0.718211 -0.695508 2 6 0 1.129696 1.364228 0.116947 3 6 0 1.135503 -1.364222 0.112551 4 6 0 2.027553 -0.711874 -0.697802 5 1 0 2.597389 1.247389 -1.451309 6 1 0 0.958822 2.437517 0.026596 7 1 0 0.967781 -2.437561 0.017538 8 1 0 2.601983 -1.236283 -1.455602 9 6 0 0.688842 -0.774609 1.423042 10 1 0 1.377758 -1.143164 2.212787 11 1 0 -0.316657 -1.167790 1.689819 12 6 0 0.687686 0.768096 1.426487 13 1 0 1.379033 1.134011 2.215470 14 1 0 -0.317292 1.158499 1.698506 15 6 0 -0.638096 -0.687108 -1.001722 16 1 0 -0.304263 -1.429266 -1.698371 17 6 0 -0.638778 0.692734 -0.997248 18 1 0 -0.309785 1.438566 -1.692477 19 8 0 -1.682903 1.164440 -0.170799 20 8 0 -1.680603 -1.165675 -0.177856 21 6 0 -2.406873 -0.002735 0.308351 22 1 0 -2.381913 -0.005918 1.403433 23 1 0 -3.407091 -0.002451 -0.147739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070569 1.0939149 1.0143044 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 383.2454689307 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 0.000581 -0.001410 0.000157 Ang= 0.18 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) = -0.749439967211E-02 A.U. after 14 cycles NFock= 13 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 0.000383216 -0.000818764 0.000141627 2 6 0.003562796 0.005830949 0.018250966 3 6 0.003595344 -0.005933441 0.018070268 4 6 0.000454264 0.000848062 0.000106706 5 1 -0.000189482 -0.000257495 0.000043366 6 1 -0.000067336 0.000061168 -0.000005276 7 1 -0.000058963 -0.000053711 -0.000030450 8 1 -0.000192308 0.000262455 0.000053846 9 6 -0.001591508 0.001107473 -0.000164582 10 1 0.000009714 -0.000163954 -0.000384161 11 1 0.000862412 0.000866449 0.000997085 12 6 -0.001463666 -0.001084822 -0.000123106 13 1 0.000010275 0.000166921 -0.000427029 14 1 0.000851963 -0.000846694 0.000947387 15 6 -0.002919447 0.007111317 -0.017369192 16 1 -0.000384835 -0.000351883 -0.000311510 17 6 -0.002923256 -0.007130713 -0.017595053 18 1 -0.000383687 0.000385412 -0.000284486 19 8 -0.000271854 0.000137504 -0.001879074 20 8 -0.000312307 -0.000146942 -0.001893296 21 6 0.001003568 0.000021054 0.000910382 22 1 -0.000038397 -0.000012908 0.000644539 23 1 0.000063494 0.000002561 0.000301042 ------------------------------------------------------------------- Cartesian Forces: Max 0.018250966 RMS 0.004676456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018775723 RMS 0.002340043 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 8 9 10 11 DE= -2.11D-04 DEPred=-1.62D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 3.1174D+00 3.4380D-01 Trust test= 1.30D+00 RLast= 1.15D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00775 0.01366 0.01372 0.01737 0.01889 Eigenvalues --- 0.02053 0.02124 0.02289 0.02421 0.02641 Eigenvalues --- 0.02874 0.03141 0.03575 0.03829 0.05241 Eigenvalues --- 0.05532 0.06348 0.06895 0.06977 0.07426 Eigenvalues --- 0.07520 0.08522 0.09077 0.09447 0.10922 Eigenvalues --- 0.11502 0.13870 0.14049 0.14207 0.15041 Eigenvalues --- 0.15145 0.15690 0.15838 0.18672 0.19272 Eigenvalues --- 0.20069 0.20655 0.22248 0.24687 0.29140 Eigenvalues --- 0.32784 0.32944 0.33365 0.33675 0.33795 Eigenvalues --- 0.34130 0.34652 0.34969 0.35039 0.35098 Eigenvalues --- 0.35208 0.36208 0.36227 0.37751 0.39386 Eigenvalues --- 0.43317 0.44519 0.49961 0.52408 0.56848 Eigenvalues --- 0.600121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-6.04948353D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45602 -0.45602 Iteration 1 RMS(Cart)= 0.00639682 RMS(Int)= 0.00004710 Iteration 2 RMS(Cart)= 0.00005321 RMS(Int)= 0.00002210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002210 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59018 0.00016 0.00153 -0.00018 0.00135 2.59153 R2 2.70248 -0.00116 0.00333 -0.00563 -0.00231 2.70017 R3 2.05196 -0.00029 0.00006 -0.00129 -0.00123 2.05073 R4 2.06085 0.00006 0.00137 0.00015 0.00152 2.06237 R5 2.84442 0.00040 0.00096 0.00031 0.00127 2.84569 R6 4.14873 0.01878 0.00000 0.00000 0.00000 4.14873 R7 2.58967 0.00021 0.00158 -0.00010 0.00148 2.59115 R8 2.06077 0.00006 0.00140 0.00014 0.00155 2.06231 R9 2.84373 0.00053 0.00083 0.00091 0.00174 2.84547 R10 4.15986 0.01863 0.00000 0.00000 0.00000 4.15986 R11 2.05210 -0.00030 0.00006 -0.00131 -0.00126 2.05085 R12 2.09933 -0.00031 0.00051 -0.00075 -0.00024 2.09909 R13 2.10158 -0.00076 -0.00057 -0.00227 -0.00284 2.09874 R14 2.91530 -0.00144 -0.00039 -0.00695 -0.00733 2.90797 R15 4.37036 0.00114 0.02285 0.02011 0.04296 4.41332 R16 2.09951 -0.00035 0.00049 -0.00092 -0.00042 2.09908 R17 2.10124 -0.00076 -0.00026 -0.00210 -0.00236 2.09889 R18 4.37472 0.00115 0.02270 0.02009 0.04278 4.41750 R19 2.02436 0.00004 -0.00002 -0.00006 -0.00009 2.02427 R20 2.60754 -0.00057 0.00075 -0.00037 0.00039 2.60793 R21 2.66887 -0.00018 -0.00054 0.00057 0.00003 2.66889 R22 2.02461 0.00006 0.00002 0.00002 0.00004 2.02464 R23 2.66962 -0.00017 -0.00055 0.00044 -0.00010 2.66952 R24 2.74889 -0.00075 -0.00103 -0.00199 -0.00305 2.74585 R25 2.74908 -0.00075 -0.00100 -0.00197 -0.00299 2.74608 R26 2.06995 0.00047 0.00176 0.00160 0.00336 2.07331 R27 2.07737 -0.00031 -0.00085 -0.00108 -0.00192 2.07545 A1 2.06406 -0.00007 -0.00132 -0.00049 -0.00182 2.06224 A2 2.12615 0.00017 0.00111 0.00130 0.00242 2.12856 A3 2.07742 -0.00012 -0.00013 -0.00088 -0.00101 2.07640 A4 2.11423 0.00003 -0.00061 0.00016 -0.00047 2.11375 A5 2.11859 0.00006 -0.00115 0.00131 0.00012 2.11871 A6 1.99967 -0.00012 -0.00044 -0.00065 -0.00111 1.99856 A7 2.11429 0.00003 -0.00052 0.00017 -0.00037 2.11392 A8 2.11959 0.00004 -0.00125 0.00125 -0.00004 2.11955 A9 1.99969 -0.00009 -0.00038 -0.00043 -0.00083 1.99886 A10 2.06445 -0.00008 -0.00140 -0.00055 -0.00196 2.06249 A11 2.07720 -0.00011 -0.00013 -0.00080 -0.00093 2.07626 A12 2.12599 0.00018 0.00115 0.00142 0.00257 2.12855 A13 1.88077 -0.00060 0.00070 -0.00057 0.00013 1.88090 A14 1.91638 0.00105 0.00017 0.00073 0.00089 1.91727 A15 1.97575 -0.00008 -0.00022 -0.00032 -0.00056 1.97519 A16 1.84716 -0.00028 -0.00651 -0.00198 -0.00850 1.83866 A17 1.90777 0.00054 0.00166 0.00231 0.00396 1.91173 A18 1.93086 -0.00065 0.00372 -0.00027 0.00345 1.93431 A19 1.91684 0.00367 -0.00626 -0.00156 -0.00781 1.90903 A20 1.97565 -0.00002 -0.00043 -0.00032 -0.00076 1.97489 A21 1.88038 -0.00063 0.00091 -0.00066 0.00026 1.88064 A22 1.91685 0.00100 0.00055 0.00059 0.00112 1.91797 A23 1.90760 0.00054 0.00162 0.00243 0.00404 1.91164 A24 1.93085 -0.00064 0.00333 -0.00002 0.00331 1.93416 A25 1.84736 -0.00027 -0.00644 -0.00213 -0.00858 1.83878 A26 1.91402 0.00365 -0.00646 -0.00143 -0.00787 1.90614 A27 2.33930 0.00054 0.00042 0.00258 0.00297 2.34227 A28 1.95480 -0.00061 -0.00181 -0.00481 -0.00662 1.94819 A29 1.91410 0.00008 -0.00034 -0.00006 -0.00045 1.91365 A30 2.33767 0.00057 0.00045 0.00292 0.00334 2.34101 A31 1.91364 0.00007 -0.00031 -0.00011 -0.00047 1.91316 A32 1.95426 -0.00062 -0.00196 -0.00479 -0.00676 1.94751 A33 1.60634 0.00074 -0.00078 -0.00379 -0.00457 1.60177 A34 1.59635 -0.00101 -0.00221 -0.00758 -0.00978 1.58657 A35 1.86777 -0.00034 0.00061 0.00002 0.00055 1.86832 A36 1.60687 0.00071 -0.00080 -0.00394 -0.00475 1.60212 A37 1.59606 -0.00099 -0.00226 -0.00739 -0.00963 1.58642 A38 1.86774 -0.00035 0.00061 -0.00004 0.00048 1.86823 A39 1.85758 0.00054 0.00022 0.00164 0.00175 1.85933 A40 1.89684 -0.00010 0.00018 -0.00073 -0.00052 1.89632 A41 1.89227 -0.00025 0.00110 -0.00020 0.00092 1.89319 A42 1.89698 -0.00010 0.00006 -0.00102 -0.00093 1.89605 A43 1.89208 -0.00026 0.00123 -0.00005 0.00120 1.89328 A44 2.02141 0.00020 -0.00258 0.00049 -0.00210 2.01931 D1 -2.94573 0.00007 -0.00182 0.00225 0.00043 -2.94531 D2 0.55082 0.00018 0.00592 -0.00036 0.00555 0.55637 D3 0.00527 -0.00002 -0.00393 0.00173 -0.00220 0.00307 D4 -2.78136 0.00009 0.00381 -0.00088 0.00292 -2.77844 D5 -0.00035 0.00000 0.00021 -0.00046 -0.00025 -0.00060 D6 2.95617 -0.00005 -0.00199 0.00006 -0.00191 2.95425 D7 -2.95680 0.00005 0.00212 -0.00020 0.00191 -2.95489 D8 -0.00028 0.00000 -0.00008 0.00033 0.00025 -0.00003 D9 -0.52683 -0.00018 -0.00598 0.00049 -0.00549 -0.53232 D10 1.58445 0.00005 -0.00359 0.00289 -0.00071 1.58375 D11 -2.69440 -0.00009 -0.01043 0.00031 -0.01013 -2.70454 D12 2.94801 -0.00010 0.00130 -0.00209 -0.00079 2.94722 D13 -1.22389 0.00013 0.00369 0.00031 0.00400 -1.21990 D14 0.78043 -0.00001 -0.00315 -0.00227 -0.00542 0.77501 D15 2.94404 -0.00007 0.00142 -0.00210 -0.00067 2.94338 D16 -0.00703 0.00001 0.00384 -0.00238 0.00146 -0.00557 D17 -0.54883 -0.00016 -0.00624 0.00118 -0.00504 -0.55388 D18 2.78328 -0.00008 -0.00383 0.00090 -0.00292 2.78036 D19 -1.58988 -0.00005 0.00375 -0.00311 0.00064 -1.58924 D20 2.68924 0.00007 0.01099 -0.00084 0.01016 2.69940 D21 0.52195 0.00017 0.00617 -0.00080 0.00536 0.52731 D22 1.22191 -0.00011 -0.00346 0.00006 -0.00340 1.21852 D23 -0.78215 0.00000 0.00378 0.00233 0.00612 -0.77602 D24 -2.94944 0.00010 -0.00104 0.00236 0.00133 -2.94811 D25 -0.75802 -0.00094 -0.00316 0.00180 -0.00131 -0.75933 D26 -2.78341 -0.00060 -0.00052 0.00317 0.00267 -2.78075 D27 1.43515 -0.00074 -0.00070 0.00172 0.00109 1.43624 D28 0.00297 0.00000 -0.00006 0.00002 -0.00003 0.00294 D29 -2.09285 0.00043 -0.00206 -0.00063 -0.00269 -2.09554 D30 2.16289 0.00080 0.00288 0.00054 0.00342 2.16631 D31 2.09947 -0.00043 0.00183 0.00071 0.00254 2.10201 D32 0.00365 0.00000 -0.00017 0.00006 -0.00011 0.00353 D33 -2.02380 0.00037 0.00477 0.00122 0.00600 -2.01780 D34 -2.15640 -0.00083 -0.00295 -0.00049 -0.00345 -2.15985 D35 2.03096 -0.00039 -0.00495 -0.00114 -0.00610 2.02486 D36 0.00352 -0.00002 -0.00001 0.00002 0.00001 0.00353 D37 0.03974 -0.00043 0.00419 -0.00083 0.00338 0.04312 D38 -1.82925 -0.00006 0.00373 -0.00031 0.00345 -1.82580 D39 0.75615 0.00100 0.00290 -0.00194 0.00092 0.75707 D40 -1.43723 0.00076 0.00070 -0.00193 -0.00129 -1.43852 D41 2.78142 0.00061 0.00074 -0.00357 -0.00285 2.77858 D42 -0.04033 0.00048 -0.00369 0.00046 -0.00324 -0.04357 D43 1.82869 0.00012 -0.00321 0.00000 -0.00324 1.82545 D44 0.00671 -0.00001 -0.00017 -0.00037 -0.00053 0.00617 D45 2.68734 -0.00014 -0.00593 -0.00743 -0.01340 2.67394 D46 -2.68146 0.00014 0.00537 0.00763 0.01304 -2.66842 D47 -0.00083 0.00000 -0.00039 0.00057 0.00018 -0.00065 D48 1.93177 0.00060 0.00197 0.00345 0.00538 1.93715 D49 -2.74314 -0.00024 -0.00061 -0.00550 -0.00614 -2.74928 D50 -1.55640 0.00077 -0.00174 -0.00087 -0.00261 -1.55901 D51 0.05188 -0.00006 -0.00432 -0.00982 -0.01413 0.03775 D52 1.55785 -0.00078 0.00242 -0.00018 0.00223 1.56008 D53 -0.05058 0.00006 0.00495 0.00892 0.01385 -0.03673 D54 -1.93639 -0.00058 -0.00142 -0.00367 -0.00505 -1.94144 D55 2.73837 0.00026 0.00111 0.00544 0.00657 2.74494 D56 -1.53543 -0.00053 -0.00592 -0.00821 -0.01413 -1.54956 D57 0.50479 -0.00041 -0.00565 -0.00890 -0.01455 0.49023 D58 2.71554 -0.00038 -0.00801 -0.00891 -0.01690 2.69863 D59 0.08038 -0.00007 -0.00739 -0.01451 -0.02190 0.05847 D60 2.12059 0.00005 -0.00712 -0.01520 -0.02233 2.09827 D61 -1.95184 0.00007 -0.00948 -0.01521 -0.02468 -1.97652 D62 1.53541 0.00050 0.00565 0.00844 0.01410 1.54951 D63 -0.50471 0.00037 0.00530 0.00894 0.01424 -0.49046 D64 -2.71543 0.00036 0.00765 0.00904 0.01668 -2.69875 D65 -0.08086 0.00007 0.00716 0.01485 0.02201 -0.05885 D66 -2.12098 -0.00005 0.00681 0.01534 0.02216 -2.09882 D67 1.95148 -0.00007 0.00916 0.01544 0.02459 1.97607 Item Value Threshold Converged? Maximum Force 0.001459 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.029301 0.001800 NO RMS Displacement 0.006409 0.001200 NO Predicted change in Energy=-7.757631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289612 0.715152 0.084526 2 6 0 0.087380 1.362510 -0.042952 3 6 0 0.087368 -1.360871 -0.043983 4 6 0 1.289469 -0.713717 0.083588 5 1 0 2.235946 1.240710 0.007747 6 1 0 0.042466 2.436731 -0.230299 7 1 0 0.042235 -2.434502 -0.234456 8 1 0 2.235824 -1.239261 0.006076 9 6 0 -1.185183 -0.768752 0.501289 10 1 0 -1.315103 -1.141963 1.539408 11 1 0 -2.056615 -1.162197 -0.063739 12 6 0 -1.184418 0.770075 0.504048 13 1 0 -1.310300 1.139595 1.543979 14 1 0 -2.057551 1.166277 -0.056559 15 6 0 -0.256836 -0.683362 -2.109956 16 1 0 0.479366 -1.429566 -2.330528 17 6 0 -0.256956 0.696692 -2.106433 18 1 0 0.478786 1.443322 -2.328049 19 8 0 -1.566421 1.171432 -2.342016 20 8 0 -1.565841 -1.157653 -2.347013 21 6 0 -2.410710 0.007197 -2.549522 22 1 0 -3.199306 0.005208 -1.786733 23 1 0 -2.756454 0.009427 -3.591959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371380 0.000000 3 C 2.402452 2.723382 0.000000 4 C 1.428870 2.402447 1.371178 0.000000 5 H 1.085198 2.152612 3.374505 2.172868 0.000000 6 H 2.149028 1.091360 3.802435 3.402773 2.509678 7 H 3.402649 3.802107 1.091330 2.148917 4.286982 8 H 2.172833 3.374526 2.152478 1.085262 2.479971 9 C 2.915523 2.541238 1.505760 2.510260 3.998205 10 H 3.514270 3.277683 2.126493 3.014399 4.542363 11 H 3.839746 3.312294 2.153259 3.379218 4.919873 12 C 2.509948 1.505874 2.541399 2.915226 3.488080 13 H 3.011594 2.126394 3.275276 3.510884 3.866017 14 H 3.380373 2.153932 3.314712 3.841427 4.294624 15 C 3.027060 2.928580 2.201304 2.683955 3.794823 16 H 3.329984 3.630750 2.320920 2.645120 3.960237 17 C 2.681886 2.195412 2.933569 3.029336 3.313649 18 H 2.647298 2.319784 3.637811 3.335569 2.929950 19 O 3.775343 2.838532 3.798491 4.194455 4.470366 20 O 4.192063 3.793819 2.842243 3.775937 5.074508 21 C 4.596932 3.789488 3.793380 4.598294 5.445419 22 H 4.914877 3.960473 3.963027 4.915695 5.855646 23 H 5.512281 4.744858 4.749019 5.513808 6.276782 6 7 8 9 10 6 H 0.000000 7 H 4.871235 0.000000 8 H 4.287145 2.509640 0.000000 9 C 3.509625 2.196042 3.488539 0.000000 10 H 4.216860 2.580624 3.869064 1.110791 0.000000 11 H 4.169672 2.460300 4.293699 1.110607 1.766445 12 C 2.195963 3.509898 3.997933 1.538830 2.178288 13 H 2.580814 4.215016 4.538623 2.178221 2.281568 14 H 2.460551 4.172093 4.921749 2.194666 2.902811 15 C 3.654815 2.583299 3.316621 2.772674 3.827284 16 H 4.421549 2.365269 2.929348 3.350610 4.275423 17 C 2.576290 3.660353 3.797968 3.131987 4.218114 18 H 2.361735 4.428457 3.966305 3.958184 4.985876 19 O 2.940892 4.475751 5.077602 3.463241 4.525529 20 O 4.470652 2.946039 4.471728 2.899822 3.894533 21 C 4.159267 4.163936 5.447478 3.378085 4.386373 22 H 4.340954 4.343885 5.856920 3.144956 3.991170 23 H 5.002651 5.007822 6.279166 4.452992 5.452901 11 12 13 14 15 11 H 0.000000 12 C 2.194717 0.000000 13 H 2.905166 1.110788 0.000000 14 H 2.328485 1.110683 1.766584 0.000000 15 C 2.766856 3.131437 4.217132 3.298512 0.000000 16 H 3.411894 3.954923 4.981496 4.283140 1.071198 17 C 3.296489 2.771314 3.825076 2.768508 1.380058 18 H 4.283000 3.352653 4.276176 3.416055 2.260861 19 O 3.297979 2.899499 3.894557 2.337638 2.282351 20 O 2.335427 3.462682 4.525757 3.299790 1.412318 21 C 2.769835 3.377878 4.387480 2.771832 2.304183 22 H 2.374297 3.145230 3.993598 2.375960 3.039199 23 H 3.782964 4.452769 5.454036 3.784947 2.987370 16 17 18 19 20 16 H 0.000000 17 C 2.261274 0.000000 18 H 2.872889 1.071395 0.000000 19 O 3.309164 1.412648 2.063247 0.000000 20 O 2.063270 2.282467 3.308464 2.329091 0.000000 21 C 3.234932 2.304428 3.234299 1.453040 1.453165 22 H 3.985840 3.039372 3.986171 2.082003 2.081915 23 H 3.759314 2.987743 3.757699 2.080575 2.080752 21 22 23 21 C 0.000000 22 H 1.097149 0.000000 23 H 1.098280 1.858757 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 2.023268 0.717668 -0.700415 2 6 0 1.128393 1.361640 0.115173 3 6 0 1.134522 -1.361731 0.110761 4 6 0 2.026097 -0.711196 -0.702891 5 1 0 2.592549 1.245713 -1.458533 6 1 0 0.955719 2.435550 0.025907 7 1 0 0.964813 -2.435668 0.016638 8 1 0 2.597510 -1.234250 -1.462953 9 6 0 0.696354 -0.772524 1.425355 10 1 0 1.387620 -1.145060 2.210992 11 1 0 -0.303641 -1.168886 1.701680 12 6 0 0.695022 0.766301 1.428724 13 1 0 1.388439 1.136506 2.213563 14 1 0 -0.304798 1.159582 1.710340 15 6 0 -0.641037 -0.687196 -1.001953 16 1 0 -0.315548 -1.431620 -1.700062 17 6 0 -0.641982 0.692855 -0.997632 18 1 0 -0.321366 1.441257 -1.694042 19 8 0 -1.688452 1.163812 -0.173815 20 8 0 -1.685897 -1.165267 -0.180759 21 6 0 -2.401042 -0.002910 0.318425 22 1 0 -2.353811 -0.006283 1.414552 23 1 0 -3.410277 -0.002646 -0.114777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9050120 1.0919420 1.0143744 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 383.1554044906 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 0.000008 -0.001442 -0.000039 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) = -0.759337162231E-02 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 -0.000299817 -0.000373787 -0.000095860 2 6 0.003568898 0.006523768 0.017880584 3 6 0.003569942 -0.006487815 0.017703964 4 6 -0.000328398 0.000365594 -0.000081253 5 1 -0.000056770 0.000144677 0.000057586 6 1 -0.000013205 -0.000343395 0.000023090 7 1 -0.000018987 0.000379649 0.000029034 8 1 -0.000067679 -0.000141808 0.000054989 9 6 -0.000961500 -0.000903112 -0.000257589 10 1 0.000360082 0.000002418 0.000010457 11 1 0.000398526 0.000792289 0.000095698 12 6 -0.001007670 0.000831369 -0.000276732 13 1 0.000351031 0.000009169 0.000011224 14 1 0.000481693 -0.000798590 0.000101226 15 6 -0.002859764 0.006486766 -0.017049044 16 1 0.000062936 -0.000174138 0.000053432 17 6 -0.002849069 -0.006502140 -0.017199979 18 1 0.000054474 0.000167536 0.000080434 19 8 0.000011785 0.000591962 -0.001313380 20 8 0.000017552 -0.000568373 -0.001337764 21 6 -0.000771248 -0.000000651 0.001500801 22 1 0.000301748 0.000008403 0.000197271 23 1 0.000055439 -0.000009792 -0.000188188 ------------------------------------------------------------------- Cartesian Forces: Max 0.017880584 RMS 0.004574730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017857186 RMS 0.002210831 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 8 9 10 11 12 DE= -9.90D-05 DEPred=-7.76D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 3.1174D+00 3.0830D-01 Trust test= 1.28D+00 RLast= 1.03D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00559 0.01269 0.01373 0.01743 0.01894 Eigenvalues --- 0.02057 0.02128 0.02290 0.02431 0.02619 Eigenvalues --- 0.02886 0.03050 0.03580 0.03811 0.05238 Eigenvalues --- 0.05689 0.06257 0.06915 0.07301 0.07533 Eigenvalues --- 0.07776 0.08546 0.09094 0.09594 0.10921 Eigenvalues --- 0.10930 0.13858 0.14138 0.14449 0.15034 Eigenvalues --- 0.15125 0.15682 0.16097 0.18653 0.19274 Eigenvalues --- 0.20066 0.20643 0.22583 0.26677 0.29108 Eigenvalues --- 0.31205 0.32949 0.33320 0.33692 0.33794 Eigenvalues --- 0.34369 0.34691 0.34970 0.35097 0.35159 Eigenvalues --- 0.35561 0.36188 0.36211 0.38016 0.39384 Eigenvalues --- 0.43568 0.44587 0.50528 0.52373 0.56764 Eigenvalues --- 0.614021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.50282588D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30885 -0.22482 -0.08403 Iteration 1 RMS(Cart)= 0.00524499 RMS(Int)= 0.00003920 Iteration 2 RMS(Cart)= 0.00004096 RMS(Int)= 0.00002073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002073 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59153 -0.00019 0.00070 -0.00015 0.00056 2.59209 R2 2.70017 0.00006 -0.00010 0.00039 0.00029 2.70046 R3 2.05073 0.00002 -0.00037 0.00006 -0.00031 2.05042 R4 2.06237 -0.00034 0.00072 -0.00070 0.00002 2.06239 R5 2.84569 0.00011 0.00057 0.00014 0.00070 2.84639 R6 4.14873 0.01786 0.00000 0.00000 0.00000 4.14873 R7 2.59115 -0.00020 0.00075 -0.00020 0.00055 2.59170 R8 2.06231 -0.00038 0.00074 -0.00081 -0.00007 2.06224 R9 2.84547 0.00010 0.00069 -0.00007 0.00062 2.84610 R10 4.15986 0.01771 0.00000 0.00000 0.00000 4.15986 R11 2.05085 0.00001 -0.00038 0.00002 -0.00035 2.05049 R12 2.09909 -0.00003 0.00002 0.00003 0.00005 2.09914 R13 2.09874 -0.00002 -0.00098 -0.00057 -0.00155 2.09719 R14 2.90797 0.00043 -0.00234 0.00173 -0.00062 2.90735 R15 4.41332 0.00086 0.01748 0.00700 0.02448 4.43780 R16 2.09908 -0.00003 -0.00004 0.00004 0.00000 2.09909 R17 2.09889 -0.00012 -0.00078 -0.00070 -0.00148 2.09741 R18 4.41750 0.00086 0.01739 0.00683 0.02422 4.44172 R19 2.02427 0.00015 -0.00003 0.00038 0.00035 2.02462 R20 2.60793 -0.00042 0.00026 -0.00035 -0.00008 2.60786 R21 2.66889 0.00006 -0.00009 0.00104 0.00096 2.66985 R22 2.02464 0.00014 0.00001 0.00036 0.00037 2.02502 R23 2.66952 0.00012 -0.00013 0.00108 0.00096 2.67048 R24 2.74585 0.00016 -0.00113 0.00045 -0.00069 2.74516 R25 2.74608 0.00015 -0.00111 0.00047 -0.00066 2.74543 R26 2.07331 -0.00008 0.00136 0.00025 0.00161 2.07492 R27 2.07545 0.00016 -0.00075 0.00022 -0.00053 2.07492 A1 2.06224 0.00022 -0.00081 0.00055 -0.00026 2.06198 A2 2.12856 -0.00026 0.00095 -0.00090 0.00005 2.12861 A3 2.07640 0.00004 -0.00034 0.00076 0.00043 2.07683 A4 2.11375 0.00022 -0.00026 0.00048 0.00021 2.11397 A5 2.11871 -0.00036 -0.00018 -0.00093 -0.00112 2.11759 A6 1.99856 0.00014 -0.00042 0.00003 -0.00040 1.99816 A7 2.11392 0.00021 -0.00021 0.00043 0.00021 2.11413 A8 2.11955 -0.00033 -0.00024 -0.00084 -0.00110 2.11845 A9 1.99886 0.00011 -0.00033 -0.00013 -0.00046 1.99840 A10 2.06249 0.00025 -0.00086 0.00062 -0.00025 2.06224 A11 2.07626 0.00003 -0.00031 0.00073 0.00042 2.07668 A12 2.12855 -0.00027 0.00100 -0.00099 0.00001 2.12856 A13 1.88090 -0.00069 0.00017 -0.00200 -0.00183 1.87907 A14 1.91727 0.00099 0.00031 0.00094 0.00125 1.91852 A15 1.97519 0.00004 -0.00021 0.00012 -0.00010 1.97510 A16 1.83866 0.00003 -0.00383 0.00171 -0.00211 1.83655 A17 1.91173 0.00033 0.00153 0.00061 0.00214 1.91387 A18 1.93431 -0.00071 0.00175 -0.00130 0.00044 1.93475 A19 1.90903 0.00336 -0.00357 0.00071 -0.00286 1.90617 A20 1.97489 0.00012 -0.00031 0.00031 0.00000 1.97488 A21 1.88064 -0.00072 0.00025 -0.00195 -0.00171 1.87893 A22 1.91797 0.00091 0.00045 0.00070 0.00116 1.91913 A23 1.91164 0.00033 0.00155 0.00061 0.00216 1.91380 A24 1.93416 -0.00069 0.00164 -0.00121 0.00041 1.93457 A25 1.83878 0.00004 -0.00384 0.00161 -0.00222 1.83656 A26 1.90614 0.00335 -0.00362 0.00056 -0.00306 1.90309 A27 2.34227 0.00008 0.00099 0.00046 0.00144 2.34371 A28 1.94819 -0.00017 -0.00238 -0.00145 -0.00382 1.94436 A29 1.91365 0.00019 -0.00020 0.00002 -0.00023 1.91342 A30 2.34101 0.00008 0.00112 0.00048 0.00159 2.34259 A31 1.91316 0.00018 -0.00020 0.00004 -0.00021 1.91295 A32 1.94751 -0.00017 -0.00245 -0.00150 -0.00394 1.94356 A33 1.60177 0.00063 -0.00156 -0.00360 -0.00515 1.59661 A34 1.58657 -0.00080 -0.00343 -0.00670 -0.01011 1.57646 A35 1.86832 -0.00030 0.00028 0.00051 0.00068 1.86901 A36 1.60212 0.00060 -0.00161 -0.00376 -0.00537 1.59675 A37 1.58642 -0.00080 -0.00339 -0.00639 -0.00977 1.57666 A38 1.86823 -0.00028 0.00026 0.00054 0.00069 1.86892 A39 1.85933 0.00021 0.00058 -0.00013 0.00033 1.85966 A40 1.89632 0.00001 -0.00013 0.00037 0.00027 1.89659 A41 1.89319 -0.00021 0.00049 -0.00099 -0.00047 1.89272 A42 1.89605 0.00004 -0.00028 0.00045 0.00021 1.89626 A43 1.89328 -0.00023 0.00060 -0.00107 -0.00044 1.89284 A44 2.01931 0.00019 -0.00112 0.00126 0.00012 2.01943 D1 -2.94531 0.00003 -0.00020 -0.00153 -0.00173 -2.94704 D2 0.55637 0.00002 0.00281 -0.00011 0.00269 0.55906 D3 0.00307 0.00007 -0.00140 0.00097 -0.00043 0.00264 D4 -2.77844 0.00006 0.00160 0.00239 0.00399 -2.77444 D5 -0.00060 0.00000 -0.00004 0.00021 0.00017 -0.00043 D6 2.95425 -0.00001 -0.00096 0.00221 0.00126 2.95551 D7 -2.95489 -0.00001 0.00098 -0.00203 -0.00105 -2.95594 D8 -0.00003 -0.00001 0.00006 -0.00003 0.00003 0.00000 D9 -0.53232 0.00003 -0.00280 0.00012 -0.00268 -0.53500 D10 1.58375 0.00002 -0.00088 -0.00027 -0.00115 1.58260 D11 -2.70454 0.00015 -0.00505 0.00094 -0.00410 -2.70864 D12 2.94722 -0.00001 0.00000 0.00135 0.00134 2.94856 D13 -1.21990 -0.00002 0.00192 0.00096 0.00287 -1.21703 D14 0.77501 0.00011 -0.00226 0.00217 -0.00009 0.77492 D15 2.94338 -0.00004 0.00006 0.00155 0.00161 2.94499 D16 -0.00557 -0.00008 0.00116 -0.00071 0.00045 -0.00512 D17 -0.55388 -0.00004 -0.00271 -0.00031 -0.00301 -0.55689 D18 2.78036 -0.00007 -0.00161 -0.00257 -0.00418 2.77618 D19 -1.58924 0.00000 0.00089 0.00059 0.00148 -1.58776 D20 2.69940 -0.00017 0.00516 -0.00084 0.00432 2.70372 D21 0.52731 -0.00003 0.00279 0.00005 0.00284 0.53016 D22 1.21852 0.00004 -0.00169 -0.00104 -0.00272 1.21579 D23 -0.77602 -0.00013 0.00259 -0.00247 0.00011 -0.77591 D24 -2.94811 0.00000 0.00022 -0.00158 -0.00136 -2.94947 D25 -0.75933 -0.00103 -0.00099 0.00077 -0.00020 -0.75953 D26 -2.78075 -0.00072 0.00073 0.00173 0.00246 -2.77829 D27 1.43624 -0.00076 0.00021 0.00068 0.00091 1.43715 D28 0.00294 0.00000 -0.00002 -0.00002 -0.00004 0.00290 D29 -2.09554 0.00061 -0.00121 0.00183 0.00062 -2.09492 D30 2.16631 0.00076 0.00159 0.00021 0.00180 2.16812 D31 2.10201 -0.00061 0.00112 -0.00205 -0.00093 2.10109 D32 0.00353 0.00000 -0.00007 -0.00020 -0.00027 0.00327 D33 -2.01780 0.00015 0.00273 -0.00183 0.00091 -2.01688 D34 -2.15985 -0.00078 -0.00161 -0.00035 -0.00196 -2.16181 D35 2.02486 -0.00018 -0.00280 0.00150 -0.00130 2.02355 D36 0.00353 -0.00002 0.00000 -0.00013 -0.00012 0.00340 D37 0.04312 -0.00055 0.00182 -0.00103 0.00080 0.04393 D38 -1.82580 -0.00026 0.00175 -0.00123 0.00054 -1.82526 D39 0.75707 0.00112 0.00082 -0.00082 -0.00002 0.75704 D40 -1.43852 0.00079 -0.00027 -0.00087 -0.00116 -1.43968 D41 2.77858 0.00074 -0.00074 -0.00190 -0.00265 2.77593 D42 -0.04357 0.00065 -0.00168 0.00183 0.00014 -0.04343 D43 1.82545 0.00034 -0.00159 0.00200 0.00038 1.82583 D44 0.00617 0.00000 -0.00019 -0.00019 -0.00038 0.00579 D45 2.67394 0.00022 -0.00523 -0.00330 -0.00857 2.66538 D46 -2.66842 -0.00023 0.00502 0.00293 0.00798 -2.66044 D47 -0.00065 -0.00001 -0.00002 -0.00019 -0.00020 -0.00085 D48 1.93715 0.00038 0.00202 0.00110 0.00310 1.94025 D49 -2.74928 -0.00029 -0.00201 -0.00672 -0.00874 -2.75802 D50 -1.55901 0.00060 -0.00113 -0.00080 -0.00193 -1.56094 D51 0.03775 -0.00007 -0.00516 -0.00863 -0.01378 0.02397 D52 1.56008 -0.00057 0.00114 0.00082 0.00196 1.56204 D53 -0.03673 0.00008 0.00519 0.00892 0.01411 -0.02262 D54 -1.94144 -0.00036 -0.00182 -0.00106 -0.00286 -1.94430 D55 2.74494 0.00030 0.00223 0.00704 0.00929 2.75423 D56 -1.54956 -0.00053 -0.00546 -0.00808 -0.01354 -1.56310 D57 0.49023 -0.00037 -0.00554 -0.00743 -0.01298 0.47725 D58 2.69863 -0.00026 -0.00670 -0.00628 -0.01296 2.68567 D59 0.05847 -0.00012 -0.00813 -0.01389 -0.02202 0.03645 D60 2.09827 0.00004 -0.00821 -0.01325 -0.02147 2.07680 D61 -1.97652 0.00015 -0.00937 -0.01209 -0.02145 -1.99796 D62 1.54951 0.00049 0.00540 0.00790 0.01330 1.56281 D63 -0.49046 0.00035 0.00538 0.00731 0.01270 -0.47777 D64 -2.69875 0.00024 0.00656 0.00615 0.01270 -2.68605 D65 -0.05885 0.00011 0.00812 0.01378 0.02190 -0.03695 D66 -2.09882 -0.00003 0.00810 0.01320 0.02130 -2.07752 D67 1.97607 -0.00014 0.00928 0.01204 0.02131 1.99738 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.027623 0.001800 NO RMS Displacement 0.005248 0.001200 NO Predicted change in Energy=-3.517469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288650 0.715441 0.086384 2 6 0 0.086294 1.362518 -0.044473 3 6 0 0.086532 -1.360672 -0.045519 4 6 0 1.288621 -0.713582 0.085544 5 1 0 2.234875 1.241393 0.013341 6 1 0 0.041272 2.436982 -0.230455 7 1 0 0.041522 -2.434517 -0.234589 8 1 0 2.234933 -1.239368 0.011875 9 6 0 -1.186325 -0.768669 0.500077 10 1 0 -1.315036 -1.144128 1.537563 11 1 0 -2.058097 -1.162374 -0.062626 12 6 0 -1.185704 0.769831 0.502814 13 1 0 -1.310722 1.141615 1.542043 14 1 0 -2.059216 1.166089 -0.055611 15 6 0 -0.254420 -0.683769 -2.112230 16 1 0 0.480283 -1.431369 -2.333969 17 6 0 -0.254158 0.696243 -2.108451 18 1 0 0.480483 1.444070 -2.330634 19 8 0 -1.562417 1.171306 -2.352959 20 8 0 -1.562545 -1.157499 -2.358121 21 6 0 -2.409758 0.007464 -2.547256 22 1 0 -3.187420 0.005593 -1.772115 23 1 0 -2.770891 0.009886 -3.584167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371675 0.000000 3 C 2.402652 2.723190 0.000000 4 C 1.429023 2.402641 1.371467 0.000000 5 H 1.085035 2.152769 3.374846 2.173139 0.000000 6 H 2.149428 1.091370 3.802424 3.403202 2.510132 7 H 3.403027 3.802055 1.091291 2.149270 4.287724 8 H 2.173081 3.374853 2.152588 1.085074 2.480761 9 C 2.915343 2.541269 1.506090 2.510026 3.997733 10 H 3.513275 3.278694 2.125426 3.012102 4.540465 11 H 3.840457 3.312676 2.153845 3.379925 4.920719 12 C 2.509741 1.506247 2.541318 2.914946 3.487451 13 H 3.009536 2.125437 3.276296 3.509947 3.862401 14 H 3.381043 2.154512 3.314945 3.842017 4.295304 15 C 3.028656 2.928993 2.201304 2.685530 3.797485 16 H 3.334720 3.633569 2.323153 2.650032 3.966373 17 C 2.682895 2.195412 2.933029 3.030080 3.315792 18 H 2.650662 2.321330 3.639166 3.338632 2.934823 19 O 3.779787 2.843223 3.801871 4.198513 4.474786 20 O 4.196763 3.797647 2.847606 3.781231 5.079263 21 C 4.595162 3.785548 3.789717 4.596689 5.445351 22 H 4.898275 3.942486 3.945450 4.899290 5.840918 23 H 5.518208 4.745793 4.750297 5.519947 6.286204 6 7 8 9 10 6 H 0.000000 7 H 4.871500 0.000000 8 H 4.287939 2.510016 0.000000 9 C 3.509540 2.195994 3.487823 0.000000 10 H 4.217796 2.577960 3.865111 1.110816 0.000000 11 H 4.170238 2.460959 4.294367 1.109786 1.764391 12 C 2.196029 3.509657 3.997332 1.538503 2.179603 13 H 2.578297 4.215888 4.536758 2.179531 2.285751 14 H 2.461258 4.172469 4.922448 2.194087 2.903292 15 C 3.656172 2.584228 3.319245 2.774852 3.828554 16 H 4.425114 2.367744 2.935753 3.353888 4.277199 17 C 2.577657 3.660661 3.799730 3.133579 4.219697 18 H 2.364219 4.430523 3.970678 3.960731 4.988548 19 O 2.945976 4.479070 5.081698 3.470556 4.534158 20 O 4.474314 2.951812 4.477100 2.908956 3.903561 21 C 4.156642 4.161787 5.447651 3.374227 4.382958 22 H 4.325831 4.329456 5.842470 3.125175 3.972612 23 H 5.004642 5.010433 6.288913 4.449499 5.448245 11 12 13 14 15 11 H 0.000000 12 C 2.194131 0.000000 13 H 2.905495 1.110788 0.000000 14 H 2.328474 1.109901 1.764466 0.000000 15 C 2.771857 3.133480 4.219184 3.302869 0.000000 16 H 3.416830 3.958299 4.985119 4.287978 1.071383 17 C 3.300614 2.773427 3.826328 2.773651 1.380017 18 H 4.287401 3.355474 4.277561 3.420976 2.261744 19 O 3.307172 2.908355 3.903238 2.350456 2.282567 20 O 2.348381 3.470095 4.534382 3.308669 1.412825 21 C 2.768677 3.373787 4.383668 2.770124 2.304894 22 H 2.358362 3.125096 3.974441 2.359233 3.032060 23 H 3.779354 4.449016 5.448938 3.780740 2.996728 16 17 18 19 20 16 H 0.000000 17 C 2.262077 0.000000 18 H 2.875442 1.071592 0.000000 19 O 3.308610 1.413156 2.061150 0.000000 20 O 2.061245 2.282667 3.308003 2.328811 0.000000 21 C 3.235440 2.305120 3.234851 1.452676 1.452818 22 H 3.979017 3.032184 3.979280 2.082522 2.082403 23 H 3.769660 2.997126 3.768244 2.079707 2.079922 21 22 23 21 C 0.000000 22 H 1.098000 0.000000 23 H 1.098001 1.859313 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 2.023566 0.717700 -0.701548 2 6 0 1.128093 1.361566 0.113963 3 6 0 1.134131 -1.361615 0.109679 4 6 0 2.026414 -0.711319 -0.703873 5 1 0 2.593797 1.245997 -1.458542 6 1 0 0.956250 2.435723 0.025963 7 1 0 0.965237 -2.435761 0.016934 8 1 0 2.598807 -1.234755 -1.462666 9 6 0 0.699213 -0.772323 1.425691 10 1 0 1.392662 -1.147067 2.208384 11 1 0 -0.298632 -1.168823 1.706260 12 6 0 0.697910 0.766176 1.428966 13 1 0 1.393282 1.138683 2.210980 14 1 0 -0.299812 1.159636 1.714660 15 6 0 -0.642437 -0.687664 -1.001778 16 1 0 -0.320554 -1.433603 -1.700224 17 6 0 -0.642808 0.692348 -0.997744 18 1 0 -0.324958 1.441829 -1.694564 19 8 0 -1.693148 1.163816 -0.178284 20 8 0 -1.691404 -1.164986 -0.184523 21 6 0 -2.396774 -0.002386 0.326842 22 1 0 -2.330415 -0.005468 1.422830 23 1 0 -3.413090 -0.001930 -0.088741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9036883 1.0905675 1.0135649 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 383.0628126672 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 0.000075 -0.000629 0.000044 Ang= 0.07 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) = -0.764363612899E-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 -0.000520452 -0.000629363 -0.000170476 2 6 0.003489705 0.006324917 0.017824833 3 6 0.003498065 -0.006311309 0.017626044 4 6 -0.000542626 0.000626829 -0.000190525 5 1 -0.000004328 0.000151330 -0.000010509 6 1 0.000004041 -0.000401465 -0.000086060 7 1 0.000004143 0.000406549 -0.000079861 8 1 -0.000003163 -0.000153693 -0.000014421 9 6 -0.000660358 -0.001035677 -0.000215848 10 1 0.000353253 0.000206584 0.000145784 11 1 0.000197690 0.000689424 -0.000232749 12 6 -0.000720007 0.000995545 -0.000261409 13 1 0.000355882 -0.000191970 0.000153270 14 1 0.000291909 -0.000699850 -0.000218683 15 6 -0.003110755 0.006039435 -0.017080580 16 1 0.000191678 -0.000035512 0.000255820 17 6 -0.003125139 -0.006003527 -0.017284923 18 1 0.000187330 0.000013297 0.000249554 19 8 0.000305099 0.000489211 -0.000779241 20 8 0.000313553 -0.000471342 -0.000802514 21 6 -0.001013274 -0.000008894 0.001516131 22 1 0.000483801 0.000009768 -0.000071308 23 1 0.000023955 -0.000010288 -0.000272326 ------------------------------------------------------------------- Cartesian Forces: Max 0.017824833 RMS 0.004548261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017398964 RMS 0.002153392 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 8 9 10 11 12 13 DE= -5.03D-05 DEPred=-3.52D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-02 DXNew= 3.1174D+00 2.3666D-01 Trust test= 1.43D+00 RLast= 7.89D-02 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00379 0.01188 0.01375 0.01787 0.01895 Eigenvalues --- 0.02058 0.02129 0.02289 0.02416 0.02541 Eigenvalues --- 0.02882 0.02902 0.03678 0.03807 0.05231 Eigenvalues --- 0.05449 0.06117 0.06919 0.07348 0.07481 Eigenvalues --- 0.07583 0.08558 0.09097 0.09508 0.10938 Eigenvalues --- 0.11144 0.13837 0.14131 0.14904 0.15097 Eigenvalues --- 0.15207 0.15684 0.16204 0.18667 0.19272 Eigenvalues --- 0.20078 0.20638 0.22628 0.26481 0.29099 Eigenvalues --- 0.30643 0.32961 0.33635 0.33797 0.33832 Eigenvalues --- 0.34480 0.34789 0.34970 0.35098 0.35163 Eigenvalues --- 0.35814 0.36209 0.36242 0.38906 0.39474 Eigenvalues --- 0.43996 0.44568 0.50229 0.52366 0.56693 Eigenvalues --- 0.624731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.27563912D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.69622 -1.78744 -0.25623 0.34744 Iteration 1 RMS(Cart)= 0.00903730 RMS(Int)= 0.00011421 Iteration 2 RMS(Cart)= 0.00012397 RMS(Int)= 0.00005279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005279 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59209 -0.00036 -0.00035 0.00054 0.00020 2.59229 R2 2.70046 -0.00022 -0.00183 0.00111 -0.00071 2.69975 R3 2.05042 0.00007 -0.00045 0.00062 0.00017 2.05059 R4 2.06239 -0.00038 -0.00115 0.00012 -0.00103 2.06136 R5 2.84639 -0.00006 0.00035 0.00086 0.00120 2.84760 R6 4.14873 0.01740 0.00000 0.00000 0.00000 4.14873 R7 2.59170 -0.00037 -0.00041 0.00062 0.00021 2.59191 R8 2.06224 -0.00039 -0.00133 0.00026 -0.00107 2.06117 R9 2.84610 -0.00003 0.00027 0.00100 0.00126 2.84736 R10 4.15986 0.01726 0.00000 0.00000 0.00000 4.15986 R11 2.05049 0.00007 -0.00053 0.00069 0.00016 2.05065 R12 2.09914 0.00003 -0.00029 0.00039 0.00011 2.09925 R13 2.09719 0.00025 -0.00194 0.00025 -0.00171 2.09548 R14 2.90735 0.00037 -0.00008 0.00062 0.00047 2.90781 R15 4.43780 0.00078 0.02019 0.00651 0.02670 4.46450 R16 2.09909 0.00004 -0.00034 0.00047 0.00013 2.09921 R17 2.09741 0.00017 -0.00210 0.00025 -0.00187 2.09554 R18 4.44172 0.00081 0.01989 0.00647 0.02636 4.46808 R19 2.02462 0.00010 0.00062 0.00003 0.00064 2.02526 R20 2.60786 -0.00037 -0.00074 0.00003 -0.00065 2.60720 R21 2.66985 -0.00023 0.00204 -0.00111 0.00094 2.67079 R22 2.02502 0.00009 0.00061 0.00000 0.00061 2.02563 R23 2.67048 -0.00022 0.00205 -0.00112 0.00095 2.67143 R24 2.74516 0.00028 -0.00010 0.00027 0.00018 2.74534 R25 2.74543 0.00027 -0.00007 0.00024 0.00018 2.74561 R26 2.07492 -0.00039 0.00108 -0.00083 0.00025 2.07517 R27 2.07492 0.00025 -0.00008 0.00013 0.00006 2.07498 A1 2.06198 0.00025 0.00073 -0.00038 0.00035 2.06233 A2 2.12861 -0.00026 -0.00099 -0.00033 -0.00132 2.12729 A3 2.07683 0.00001 0.00091 -0.00014 0.00077 2.07760 A4 2.11397 0.00017 0.00087 0.00022 0.00112 2.11509 A5 2.11759 -0.00030 -0.00104 0.00040 -0.00061 2.11698 A6 1.99816 0.00017 -0.00024 0.00047 0.00024 1.99840 A7 2.11413 0.00016 0.00079 0.00030 0.00112 2.11525 A8 2.11845 -0.00029 -0.00092 0.00037 -0.00052 2.11793 A9 1.99840 0.00016 -0.00041 0.00062 0.00023 1.99863 A10 2.06224 0.00027 0.00082 -0.00041 0.00041 2.06265 A11 2.07668 0.00000 0.00090 -0.00013 0.00077 2.07745 A12 2.12856 -0.00027 -0.00109 -0.00026 -0.00135 2.12722 A13 1.87907 -0.00056 -0.00365 0.00169 -0.00197 1.87710 A14 1.91852 0.00089 0.00192 0.00010 0.00209 1.92061 A15 1.97510 0.00003 0.00006 -0.00023 -0.00015 1.97495 A16 1.83655 0.00013 0.00216 0.00099 0.00318 1.83973 A17 1.91387 0.00017 0.00201 -0.00162 0.00042 1.91429 A18 1.93475 -0.00066 -0.00240 -0.00079 -0.00328 1.93147 A19 1.90617 0.00320 0.00064 -0.00026 0.00034 1.90650 A20 1.97488 0.00008 0.00039 -0.00034 0.00007 1.97495 A21 1.87893 -0.00059 -0.00361 0.00162 -0.00201 1.87692 A22 1.91913 0.00085 0.00144 0.00023 0.00174 1.92087 A23 1.91380 0.00017 0.00206 -0.00160 0.00049 1.91429 A24 1.93457 -0.00065 -0.00214 -0.00084 -0.00307 1.93150 A25 1.83656 0.00014 0.00192 0.00108 0.00303 1.83959 A26 1.90309 0.00321 0.00045 -0.00005 0.00036 1.90344 A27 2.34371 -0.00010 0.00186 -0.00015 0.00177 2.34548 A28 1.94436 0.00001 -0.00450 0.00079 -0.00365 1.94071 A29 1.91342 0.00024 -0.00009 0.00031 0.00014 1.91356 A30 2.34259 -0.00010 0.00204 -0.00024 0.00185 2.34445 A31 1.91295 0.00024 -0.00007 0.00028 0.00013 1.91309 A32 1.94356 0.00002 -0.00457 0.00087 -0.00365 1.93992 A33 1.59661 0.00068 -0.00773 -0.00157 -0.00929 1.58732 A34 1.57646 -0.00074 -0.01458 -0.00525 -0.01979 1.55667 A35 1.86901 -0.00031 0.00064 -0.00019 0.00015 1.86915 A36 1.59675 0.00067 -0.00806 -0.00141 -0.00946 1.58729 A37 1.57666 -0.00074 -0.01397 -0.00517 -0.01911 1.55755 A38 1.86892 -0.00030 0.00066 -0.00020 0.00016 1.86907 A39 1.85966 0.00014 0.00024 0.00022 0.00023 1.85990 A40 1.89659 0.00002 0.00037 -0.00008 0.00035 1.89695 A41 1.89272 -0.00017 -0.00172 0.00010 -0.00157 1.89114 A42 1.89626 0.00003 0.00039 -0.00002 0.00044 1.89670 A43 1.89284 -0.00018 -0.00179 0.00001 -0.00173 1.89112 A44 2.01943 0.00016 0.00236 -0.00019 0.00215 2.02158 D1 -2.94704 0.00009 -0.00160 0.00470 0.00313 -2.94391 D2 0.55906 -0.00007 -0.00046 0.00102 0.00059 0.55965 D3 0.00264 0.00010 0.00246 -0.00047 0.00200 0.00464 D4 -2.77444 -0.00006 0.00360 -0.00415 -0.00053 -2.77498 D5 -0.00043 -0.00001 0.00015 -0.00043 -0.00027 -0.00070 D6 2.95551 -0.00002 0.00382 -0.00520 -0.00140 2.95411 D7 -2.95594 0.00001 -0.00357 0.00460 0.00105 -2.95489 D8 0.00000 0.00000 0.00010 -0.00017 -0.00008 -0.00008 D9 -0.53500 0.00014 0.00052 -0.00073 -0.00024 -0.53525 D10 1.58260 0.00000 0.00085 -0.00183 -0.00097 1.58162 D11 -2.70864 0.00029 0.00191 0.00044 0.00241 -2.70623 D12 2.94856 -0.00002 0.00135 -0.00414 -0.00281 2.94575 D13 -1.21703 -0.00016 0.00169 -0.00524 -0.00354 -1.22057 D14 0.77492 0.00013 0.00275 -0.00296 -0.00016 0.77476 D15 2.94499 -0.00008 0.00171 -0.00482 -0.00314 2.94185 D16 -0.00512 -0.00010 -0.00230 0.00009 -0.00222 -0.00734 D17 -0.55689 0.00007 0.00010 -0.00037 -0.00030 -0.55720 D18 2.77618 0.00005 -0.00391 0.00453 0.00061 2.77680 D19 -1.58776 0.00002 -0.00040 0.00169 0.00128 -1.58648 D20 2.70372 -0.00029 -0.00198 -0.00044 -0.00247 2.70125 D21 0.53016 -0.00013 -0.00037 0.00069 0.00034 0.53050 D22 1.21579 0.00017 -0.00167 0.00581 0.00413 1.21992 D23 -0.77591 -0.00014 -0.00325 0.00367 0.00037 -0.77554 D24 -2.94947 0.00002 -0.00163 0.00480 0.00319 -2.94629 D25 -0.75953 -0.00097 0.00219 0.00156 0.00370 -0.75583 D26 -2.77829 -0.00082 0.00432 -0.00099 0.00330 -2.77499 D27 1.43715 -0.00076 0.00198 0.00076 0.00266 1.43981 D28 0.00290 -0.00001 -0.00002 -0.00012 -0.00014 0.00276 D29 -2.09492 0.00057 0.00287 -0.00084 0.00203 -2.09289 D30 2.16812 0.00067 0.00055 -0.00072 -0.00016 2.16795 D31 2.10109 -0.00058 -0.00320 0.00074 -0.00246 2.09863 D32 0.00327 0.00000 -0.00031 0.00003 -0.00029 0.00298 D33 -2.01688 0.00010 -0.00264 0.00015 -0.00248 -2.01937 D34 -2.16181 -0.00070 -0.00077 0.00053 -0.00024 -2.16206 D35 2.02355 -0.00012 0.00212 -0.00019 0.00192 2.02548 D36 0.00340 -0.00002 -0.00021 -0.00006 -0.00027 0.00313 D37 0.04393 -0.00060 -0.00214 -0.00139 -0.00350 0.04042 D38 -1.82526 -0.00028 -0.00223 -0.00102 -0.00323 -1.82849 D39 0.75704 0.00103 -0.00233 -0.00171 -0.00401 0.75303 D40 -1.43968 0.00078 -0.00239 -0.00084 -0.00315 -1.44283 D41 2.77593 0.00083 -0.00480 0.00086 -0.00390 2.77203 D42 -0.04343 0.00063 0.00333 0.00124 0.00454 -0.03890 D43 1.82583 0.00030 0.00339 0.00088 0.00425 1.83009 D44 0.00579 0.00000 -0.00047 0.00015 -0.00033 0.00547 D45 2.66538 0.00044 -0.00879 0.00287 -0.00594 2.65944 D46 -2.66044 -0.00043 0.00826 -0.00273 0.00555 -2.65489 D47 -0.00085 0.00001 -0.00006 -0.00001 -0.00007 -0.00092 D48 1.94025 0.00029 0.00328 -0.00214 0.00113 1.94138 D49 -2.75802 -0.00029 -0.01381 -0.00798 -0.02177 -2.77980 D50 -1.56094 0.00057 -0.00171 -0.00021 -0.00196 -1.56290 D51 0.02397 -0.00001 -0.01880 -0.00605 -0.02486 -0.00089 D52 1.56204 -0.00058 0.00128 0.00008 0.00141 1.56345 D53 -0.02262 0.00000 0.01890 0.00606 0.02497 0.00235 D54 -1.94430 -0.00030 -0.00331 0.00185 -0.00144 -1.94574 D55 2.75423 0.00028 0.01431 0.00783 0.02212 2.77635 D56 -1.56310 -0.00048 -0.01716 -0.00629 -0.02347 -1.58657 D57 0.47725 -0.00036 -0.01639 -0.00623 -0.02266 0.45459 D58 2.68567 -0.00026 -0.01434 -0.00647 -0.02080 2.66488 D59 0.03645 0.00000 -0.02973 -0.00955 -0.03927 -0.00282 D60 2.07680 0.00011 -0.02895 -0.00949 -0.03846 2.03834 D61 -1.99796 0.00021 -0.02691 -0.00973 -0.03660 -2.03456 D62 1.56281 0.00048 0.01696 0.00648 0.02346 1.58627 D63 -0.47777 0.00037 0.01620 0.00646 0.02271 -0.45506 D64 -2.68605 0.00027 0.01419 0.00671 0.02089 -2.66516 D65 -0.03695 0.00001 0.02969 0.00955 0.03924 0.00229 D66 -2.07752 -0.00010 0.02893 0.00953 0.03848 -2.03904 D67 1.99738 -0.00020 0.02692 0.00978 0.03666 2.03404 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.051819 0.001800 NO RMS Displacement 0.009045 0.001200 NO Predicted change in Energy=-3.092791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286674 0.715502 0.088591 2 6 0 0.084693 1.362874 -0.045316 3 6 0 0.085357 -1.360964 -0.046264 4 6 0 1.286871 -0.713145 0.087627 5 1 0 2.232582 1.242382 0.016820 6 1 0 0.039212 2.436280 -0.234076 7 1 0 0.040240 -2.433704 -0.238275 8 1 0 2.233024 -1.239544 0.015067 9 6 0 -1.189202 -0.769005 0.497242 10 1 0 -1.317313 -1.144809 1.534738 11 1 0 -2.060342 -1.159167 -0.067123 12 6 0 -1.188786 0.769741 0.499792 13 1 0 -1.313601 1.142172 1.538887 14 1 0 -2.061493 1.162278 -0.060556 15 6 0 -0.250749 -0.684002 -2.113749 16 1 0 0.483944 -1.433481 -2.330776 17 6 0 -0.249964 0.695664 -2.109940 18 1 0 0.485265 1.444851 -2.327104 19 8 0 -1.555413 1.171614 -2.370148 20 8 0 -1.556445 -1.157545 -2.375271 21 6 0 -2.408147 0.007870 -2.540694 22 1 0 -3.164638 0.006314 -1.744694 23 1 0 -2.795015 0.010306 -3.568313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371780 0.000000 3 C 2.402719 2.723838 0.000000 4 C 1.428647 2.402657 1.371580 0.000000 5 H 1.085124 2.152163 3.375198 2.173354 0.000000 6 H 2.149733 1.090825 3.802166 3.402796 2.509824 7 H 3.402637 3.801738 1.090722 2.149564 4.287778 8 H 2.173291 3.375138 2.151971 1.085158 2.481927 9 C 2.915600 2.542064 1.506756 2.510347 3.998136 10 H 3.511816 3.278821 2.124564 3.010355 4.539219 11 H 3.839421 3.310944 2.155268 3.380343 4.919724 12 C 2.509967 1.506884 2.541952 2.915083 3.487465 13 H 3.007796 2.124532 3.276503 3.508676 3.860329 14 H 3.381135 2.155594 3.312992 3.840665 4.295518 15 C 3.028627 2.929273 2.201304 2.685364 3.797000 16 H 3.334042 3.633501 2.320157 2.648065 3.966003 17 C 2.682385 2.195413 2.932732 3.029176 3.314369 18 H 2.647600 2.318132 3.637961 3.336232 2.930544 19 O 3.785616 2.851556 3.808742 4.203754 4.477893 20 O 4.202648 3.804543 2.856776 3.787850 5.083156 21 C 4.589726 3.778518 3.783312 4.591415 5.440704 22 H 4.866011 3.909769 3.913640 4.867335 5.810402 23 H 5.525435 4.746964 4.752027 5.527303 6.296660 6 7 8 9 10 6 H 0.000000 7 H 4.869986 0.000000 8 H 4.287957 2.509682 0.000000 9 C 3.509656 2.196300 3.487913 0.000000 10 H 4.218182 2.578328 3.863065 1.110873 0.000000 11 H 4.166923 2.462961 4.294905 1.108882 1.765859 12 C 2.196336 3.509602 3.997621 1.538749 2.180169 13 H 2.578414 4.216405 4.535763 2.180160 2.286988 14 H 2.462956 4.168926 4.921112 2.191320 2.901968 15 C 3.654231 2.581382 3.318074 2.775823 3.829016 16 H 4.423685 2.361330 2.932554 3.352407 4.274349 17 C 2.575312 3.657908 3.798147 3.134457 4.220219 18 H 2.358529 4.427690 3.968174 3.960042 4.986928 19 O 2.950426 4.482109 5.084800 3.481672 4.546498 20 O 4.477323 2.957150 4.481129 2.921843 3.917336 21 C 4.148159 4.154156 5.443200 3.364285 4.373527 22 H 4.295504 4.300491 5.812373 3.087028 3.936035 23 H 5.003531 5.010091 6.299518 4.440124 5.436822 11 12 13 14 15 11 H 0.000000 12 C 2.191276 0.000000 13 H 2.903972 1.110857 0.000000 14 H 2.321455 1.108914 1.765776 0.000000 15 C 2.772920 3.134307 4.219753 3.301991 0.000000 16 H 3.416543 3.957819 4.983919 4.286153 1.071724 17 C 3.300147 2.774450 3.826830 2.774768 1.379672 18 H 4.285854 3.354037 4.274742 3.420974 2.262577 19 O 3.315331 2.921039 3.916618 2.364407 2.282805 20 O 2.362512 3.480746 4.546241 3.315805 1.413323 21 C 2.757081 3.363308 4.373517 2.757519 2.305501 22 H 2.322081 3.086183 3.936802 2.321530 3.017199 23 H 3.763741 4.439165 5.436837 3.764233 3.011829 16 17 18 19 20 16 H 0.000000 17 C 2.262885 0.000000 18 H 2.878335 1.071916 0.000000 19 O 3.308632 1.413659 2.059339 0.000000 20 O 2.059444 2.282910 3.308076 2.329165 0.000000 21 C 3.238170 2.305724 3.237649 1.452770 1.452912 22 H 3.965937 3.017272 3.966155 2.082960 2.082902 23 H 3.790461 3.012284 3.789296 2.078665 2.078769 21 22 23 21 C 0.000000 22 H 1.098134 0.000000 23 H 1.098032 1.860705 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 2.023374 0.717923 -0.701882 2 6 0 1.128295 1.361896 0.114153 3 6 0 1.134698 -1.361930 0.109000 4 6 0 2.026282 -0.710719 -0.704778 5 1 0 2.592077 1.247319 -1.459384 6 1 0 0.953791 2.435010 0.025414 7 1 0 0.963252 -2.434955 0.014668 8 1 0 2.597136 -1.234597 -1.464544 9 6 0 0.701022 -0.772981 1.426338 10 1 0 1.397219 -1.148233 2.206424 11 1 0 -0.296816 -1.166008 1.708238 12 6 0 0.699441 0.765763 1.429983 13 1 0 1.397179 1.138752 2.209753 14 1 0 -0.298330 1.155431 1.716869 15 6 0 -0.642579 -0.687680 -1.001141 16 1 0 -0.319242 -1.435339 -1.697598 17 6 0 -0.642581 0.691986 -0.997178 18 1 0 -0.322667 1.442988 -1.691912 19 8 0 -1.700417 1.164145 -0.186943 20 8 0 -1.699239 -1.165011 -0.192991 21 6 0 -2.388224 -0.002068 0.339752 22 1 0 -2.288944 -0.004998 1.433385 23 1 0 -3.415771 -0.001578 -0.047315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9016893 1.0894608 1.0131062 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 383.0076320112 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 -0.000098 -0.000576 0.000003 Ang= -0.07 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) = -0.770854757218E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 -0.000617078 -0.000203091 -0.000195228 2 6 0.003043641 0.005793584 0.017768249 3 6 0.003020882 -0.005783894 0.017529502 4 6 -0.000655871 0.000185338 -0.000193974 5 1 0.000040048 0.000067488 0.000029669 6 1 0.000030461 -0.000162044 0.000021224 7 1 0.000033927 0.000151357 0.000041112 8 1 0.000042483 -0.000070792 0.000025266 9 6 0.000086692 -0.000868853 -0.000137498 10 1 0.000173551 0.000231815 0.000090358 11 1 0.000046344 0.000183835 -0.000274477 12 6 0.000017798 0.000867221 -0.000164811 13 1 0.000180905 -0.000228977 0.000102792 14 1 0.000084053 -0.000202617 -0.000273567 15 6 -0.003310592 0.005485262 -0.017508658 16 1 0.000213328 0.000153554 0.000207436 17 6 -0.003361635 -0.005424634 -0.017728866 18 1 0.000216432 -0.000176174 0.000180814 19 8 0.000568069 0.000054238 0.000008948 20 8 0.000580781 -0.000045371 0.000009275 21 6 -0.000737985 -0.000010722 0.000808789 22 1 0.000326455 0.000005667 -0.000196724 23 1 -0.000022689 -0.000002188 -0.000149628 ------------------------------------------------------------------- Cartesian Forces: Max 0.017768249 RMS 0.004530591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017457222 RMS 0.002159497 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 9 10 11 12 13 14 DE= -6.49D-05 DEPred=-3.09D-05 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 3.1174D+00 3.8790D-01 Trust test= 2.10D+00 RLast= 1.29D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00325 0.01115 0.01374 0.01704 0.01888 Eigenvalues --- 0.02056 0.02128 0.02289 0.02399 0.02520 Eigenvalues --- 0.02788 0.02899 0.03732 0.03817 0.04949 Eigenvalues --- 0.05232 0.05948 0.06905 0.06918 0.07368 Eigenvalues --- 0.07532 0.08556 0.09096 0.09588 0.10967 Eigenvalues --- 0.11869 0.13788 0.14091 0.14963 0.15108 Eigenvalues --- 0.15196 0.15681 0.15982 0.18790 0.19230 Eigenvalues --- 0.20064 0.20640 0.22434 0.25731 0.29099 Eigenvalues --- 0.31245 0.32937 0.33634 0.33702 0.33796 Eigenvalues --- 0.34494 0.34970 0.35095 0.35099 0.35157 Eigenvalues --- 0.35776 0.36209 0.36430 0.38870 0.39420 Eigenvalues --- 0.44449 0.44518 0.50878 0.52365 0.56732 Eigenvalues --- 0.620251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.64111584D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28569 0.05668 -0.59287 0.15304 0.09746 Iteration 1 RMS(Cart)= 0.00423932 RMS(Int)= 0.00002322 Iteration 2 RMS(Cart)= 0.00002258 RMS(Int)= 0.00001382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001382 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59229 -0.00048 -0.00042 -0.00045 -0.00087 2.59142 R2 2.69975 -0.00004 -0.00024 -0.00037 -0.00061 2.69915 R3 2.05059 0.00007 0.00024 0.00007 0.00031 2.05090 R4 2.06136 -0.00016 -0.00096 0.00026 -0.00070 2.06066 R5 2.84760 -0.00049 0.00006 -0.00075 -0.00069 2.84691 R6 4.14873 0.01746 0.00000 0.00000 0.00000 4.14873 R7 2.59191 -0.00051 -0.00046 -0.00045 -0.00091 2.59100 R8 2.06117 -0.00016 -0.00102 0.00034 -0.00068 2.06049 R9 2.84736 -0.00049 -0.00004 -0.00068 -0.00073 2.84663 R10 4.15986 0.01733 0.00000 0.00000 0.00000 4.15986 R11 2.05065 0.00007 0.00023 0.00010 0.00033 2.05098 R12 2.09925 -0.00001 0.00000 -0.00015 -0.00015 2.09910 R13 2.09548 0.00044 -0.00019 -0.00013 -0.00032 2.09516 R14 2.90781 0.00041 0.00184 0.00024 0.00206 2.90988 R15 4.46450 0.00077 0.00037 0.00215 0.00251 4.46702 R16 2.09921 0.00000 0.00004 -0.00013 -0.00009 2.09912 R17 2.09554 0.00044 -0.00039 -0.00005 -0.00045 2.09510 R18 4.46808 0.00081 0.00026 0.00218 0.00243 4.47052 R19 2.02526 0.00000 0.00033 -0.00011 0.00022 2.02548 R20 2.60720 -0.00023 -0.00047 0.00013 -0.00033 2.60687 R21 2.67079 -0.00059 0.00071 -0.00110 -0.00039 2.67040 R22 2.02563 -0.00001 0.00029 -0.00011 0.00018 2.02580 R23 2.67143 -0.00062 0.00074 -0.00114 -0.00040 2.67103 R24 2.74534 0.00029 0.00080 0.00013 0.00094 2.74627 R25 2.74561 0.00029 0.00079 0.00011 0.00091 2.74652 R26 2.07517 -0.00037 -0.00059 -0.00036 -0.00096 2.07421 R27 2.07498 0.00015 0.00050 -0.00009 0.00041 2.07539 A1 2.06233 0.00020 0.00075 0.00018 0.00094 2.06326 A2 2.12729 -0.00014 -0.00120 0.00049 -0.00072 2.12657 A3 2.07760 -0.00006 0.00065 -0.00055 0.00010 2.07769 A4 2.11509 0.00014 0.00064 -0.00032 0.00033 2.11541 A5 2.11698 -0.00028 -0.00034 -0.00038 -0.00071 2.11627 A6 1.99840 0.00016 0.00030 0.00002 0.00033 1.99873 A7 2.11525 0.00013 0.00060 -0.00033 0.00028 2.11552 A8 2.11793 -0.00029 -0.00025 -0.00048 -0.00072 2.11721 A9 1.99863 0.00016 0.00020 0.00010 0.00030 1.99893 A10 2.06265 0.00022 0.00082 0.00014 0.00097 2.06362 A11 2.07745 -0.00007 0.00063 -0.00054 0.00009 2.07754 A12 2.12722 -0.00015 -0.00127 0.00052 -0.00075 2.12647 A13 1.87710 -0.00048 -0.00137 0.00101 -0.00037 1.87672 A14 1.92061 0.00072 0.00077 -0.00076 0.00002 1.92063 A15 1.97495 0.00009 0.00011 0.00013 0.00025 1.97520 A16 1.83973 0.00007 0.00371 0.00016 0.00387 1.84360 A17 1.91429 0.00014 -0.00049 -0.00127 -0.00176 1.91253 A18 1.93147 -0.00054 -0.00245 0.00073 -0.00173 1.92974 A19 1.90650 0.00304 0.00241 -0.00090 0.00150 1.90800 A20 1.97495 0.00009 0.00030 -0.00002 0.00028 1.97524 A21 1.87692 -0.00050 -0.00142 0.00095 -0.00048 1.87644 A22 1.92087 0.00074 0.00050 -0.00051 0.00000 1.92087 A23 1.91429 0.00014 -0.00048 -0.00129 -0.00177 1.91253 A24 1.93150 -0.00056 -0.00228 0.00065 -0.00165 1.92985 A25 1.83959 0.00009 0.00363 0.00024 0.00388 1.84347 A26 1.90344 0.00307 0.00241 -0.00061 0.00178 1.90522 A27 2.34548 -0.00021 0.00017 -0.00105 -0.00085 2.34462 A28 1.94071 0.00014 -0.00031 0.00112 0.00084 1.94155 A29 1.91356 0.00021 0.00015 0.00012 0.00026 1.91382 A30 2.34445 -0.00023 0.00014 -0.00113 -0.00096 2.34349 A31 1.91309 0.00024 0.00015 0.00012 0.00026 1.91334 A32 1.93992 0.00014 -0.00028 0.00119 0.00094 1.94085 A33 1.58732 0.00089 -0.00311 0.00034 -0.00277 1.58456 A34 1.55667 -0.00064 -0.00619 -0.00242 -0.00861 1.54806 A35 1.86915 -0.00023 0.00001 -0.00006 -0.00012 1.86903 A36 1.58729 0.00090 -0.00318 0.00056 -0.00262 1.58467 A37 1.55755 -0.00065 -0.00591 -0.00243 -0.00834 1.54921 A38 1.86907 -0.00023 0.00003 -0.00007 -0.00011 1.86896 A39 1.85990 0.00002 -0.00031 -0.00013 -0.00048 1.85942 A40 1.89695 0.00004 0.00028 0.00012 0.00041 1.89736 A41 1.89114 -0.00008 -0.00108 0.00021 -0.00086 1.89028 A42 1.89670 0.00004 0.00042 0.00009 0.00052 1.89722 A43 1.89112 -0.00007 -0.00121 0.00025 -0.00095 1.89017 A44 2.02158 0.00005 0.00173 -0.00052 0.00121 2.02279 D1 -2.94391 0.00001 0.00058 -0.00184 -0.00125 -2.94516 D2 0.55965 -0.00006 -0.00157 0.00043 -0.00113 0.55853 D3 0.00464 0.00006 0.00182 -0.00117 0.00065 0.00529 D4 -2.77498 -0.00002 -0.00033 0.00110 0.00077 -2.77421 D5 -0.00070 -0.00001 0.00000 -0.00004 -0.00004 -0.00074 D6 2.95411 0.00004 0.00093 0.00075 0.00168 2.95578 D7 -2.95489 -0.00004 -0.00099 -0.00080 -0.00179 -2.95667 D8 -0.00008 0.00000 -0.00006 -0.00002 -0.00007 -0.00015 D9 -0.53525 0.00012 0.00167 -0.00026 0.00140 -0.53384 D10 1.58162 0.00001 0.00027 -0.00125 -0.00097 1.58065 D11 -2.70623 0.00022 0.00405 -0.00071 0.00335 -2.70288 D12 2.94575 0.00004 -0.00043 0.00193 0.00150 2.94725 D13 -1.22057 -0.00007 -0.00182 0.00094 -0.00087 -1.22144 D14 0.77476 0.00014 0.00196 0.00148 0.00345 0.77821 D15 2.94185 0.00001 -0.00048 0.00200 0.00151 2.94336 D16 -0.00734 -0.00004 -0.00167 0.00131 -0.00036 -0.00770 D17 -0.55720 0.00006 0.00148 -0.00039 0.00108 -0.55612 D18 2.77680 0.00001 0.00029 -0.00108 -0.00079 2.77601 D19 -1.58648 0.00001 -0.00009 0.00125 0.00116 -1.58531 D20 2.70125 -0.00018 -0.00412 0.00091 -0.00322 2.69803 D21 0.53050 -0.00009 -0.00159 0.00044 -0.00115 0.52935 D22 1.21992 0.00006 0.00184 -0.00106 0.00077 1.22070 D23 -0.77554 -0.00013 -0.00220 -0.00140 -0.00361 -0.77915 D24 -2.94629 -0.00004 0.00033 -0.00188 -0.00154 -2.94782 D25 -0.75583 -0.00108 0.00199 -0.00052 0.00146 -0.75437 D26 -2.77499 -0.00090 0.00123 -0.00141 -0.00020 -2.77518 D27 1.43981 -0.00083 0.00095 -0.00037 0.00055 1.44036 D28 0.00276 -0.00002 -0.00003 -0.00013 -0.00016 0.00260 D29 -2.09289 0.00046 0.00191 -0.00041 0.00149 -2.09140 D30 2.16795 0.00059 -0.00090 -0.00032 -0.00122 2.16673 D31 2.09863 -0.00047 -0.00205 0.00034 -0.00171 2.09692 D32 0.00298 0.00000 -0.00011 0.00006 -0.00005 0.00293 D33 -2.01937 0.00014 -0.00292 0.00015 -0.00277 -2.02213 D34 -2.16206 -0.00062 0.00075 0.00021 0.00096 -2.16110 D35 2.02548 -0.00014 0.00269 -0.00008 0.00261 2.02809 D36 0.00313 -0.00001 -0.00012 0.00002 -0.00010 0.00303 D37 0.04042 -0.00049 -0.00247 0.00039 -0.00207 0.03836 D38 -1.82849 -0.00025 -0.00240 0.00050 -0.00190 -1.83039 D39 0.75303 0.00109 -0.00200 0.00035 -0.00164 0.75139 D40 -1.44283 0.00084 -0.00112 0.00028 -0.00082 -1.44365 D41 2.77203 0.00091 -0.00147 0.00134 -0.00011 2.77192 D42 -0.03890 0.00047 0.00294 -0.00088 0.00205 -0.03685 D43 1.83009 0.00021 0.00284 -0.00098 0.00188 1.83196 D44 0.00547 -0.00001 -0.00006 0.00014 0.00008 0.00555 D45 2.65944 0.00047 -0.00001 0.00105 0.00106 2.66050 D46 -2.65489 -0.00046 -0.00010 -0.00078 -0.00089 -2.65579 D47 -0.00092 0.00002 -0.00005 0.00013 0.00009 -0.00083 D48 1.94138 0.00030 -0.00038 -0.00043 -0.00080 1.94058 D49 -2.77980 -0.00010 -0.00755 -0.00280 -0.01033 -2.79013 D50 -1.56290 0.00053 -0.00020 -0.00032 -0.00053 -1.56344 D51 -0.00089 0.00013 -0.00736 -0.00269 -0.01006 -0.01095 D52 1.56345 -0.00057 0.00000 0.00005 0.00007 1.56351 D53 0.00235 -0.00017 0.00744 0.00247 0.00993 0.01228 D54 -1.94574 -0.00033 0.00018 0.00011 0.00028 -1.94546 D55 2.77635 0.00008 0.00762 0.00254 0.01014 2.78649 D56 -1.58657 -0.00049 -0.00653 -0.00364 -0.01017 -1.59674 D57 0.45459 -0.00042 -0.00606 -0.00354 -0.00961 0.44498 D58 2.66488 -0.00038 -0.00443 -0.00397 -0.00840 2.65648 D59 -0.00282 0.00024 -0.01169 -0.00402 -0.01571 -0.01854 D60 2.03834 0.00032 -0.01122 -0.00393 -0.01515 2.02319 D61 -2.03456 0.00036 -0.00959 -0.00435 -0.01394 -2.04850 D62 1.58627 0.00052 0.00652 0.00395 0.01046 1.59673 D63 -0.45506 0.00044 0.00613 0.00383 0.00997 -0.44509 D64 -2.66516 0.00040 0.00450 0.00425 0.00875 -2.65641 D65 0.00229 -0.00023 0.01166 0.00410 0.01576 0.01805 D66 -2.03904 -0.00031 0.01128 0.00399 0.01527 -2.02377 D67 2.03404 -0.00035 0.00965 0.00440 0.01405 2.04809 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.024479 0.001800 NO RMS Displacement 0.004241 0.001200 NO Predicted change in Energy=-1.091238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284731 0.715271 0.088289 2 6 0 0.083845 1.363575 -0.046220 3 6 0 0.084507 -1.361798 -0.047140 4 6 0 1.284908 -0.713055 0.087315 5 1 0 2.230906 1.242308 0.018736 6 1 0 0.039128 2.436865 -0.233678 7 1 0 0.040207 -2.434479 -0.237622 8 1 0 2.231321 -1.239637 0.016895 9 6 0 -1.190253 -0.769635 0.494605 10 1 0 -1.318053 -1.143486 1.532760 11 1 0 -2.060511 -1.158013 -0.072014 12 6 0 -1.189888 0.770203 0.497020 13 1 0 -1.314470 1.140855 1.536728 14 1 0 -2.061606 1.160873 -0.065695 15 6 0 -0.249387 -0.683702 -2.114611 16 1 0 0.487037 -1.432621 -2.328247 17 6 0 -0.248658 0.695790 -2.111006 18 1 0 0.488304 1.444297 -2.325085 19 8 0 -1.552844 1.171931 -2.376010 20 8 0 -1.553767 -1.157596 -2.380902 21 6 0 -2.408079 0.007917 -2.536082 22 1 0 -3.154950 0.006450 -1.731740 23 1 0 -2.805670 0.010171 -3.559832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371320 0.000000 3 C 2.402727 2.725373 0.000000 4 C 1.428326 2.402660 1.371097 0.000000 5 H 1.085289 2.151464 3.375313 2.173260 0.000000 6 H 2.149204 1.090455 3.803511 3.402499 2.508899 7 H 3.402350 3.803124 1.090362 2.148992 4.287615 8 H 2.173199 3.375255 2.151241 1.085332 2.481946 9 C 2.914719 2.542913 1.506372 2.509085 3.997337 10 H 3.509410 3.277782 2.123892 3.008320 4.536452 11 H 3.837387 3.310186 2.154820 3.378639 4.917930 12 C 2.508748 1.506518 2.542758 2.914193 3.486183 13 H 3.005819 2.123821 3.275523 3.506358 3.858016 14 H 3.379385 2.155093 3.312101 3.838511 4.294114 15 C 3.027113 2.929271 2.201304 2.683915 3.796385 16 H 3.330075 3.631655 2.317433 2.643730 3.962909 17 C 2.681149 2.195413 2.933294 3.028082 3.314019 18 H 2.643889 2.315886 3.636792 3.332929 2.927621 19 O 3.785914 2.853664 3.811081 4.204043 4.478452 20 O 4.202571 3.806418 2.858686 3.787847 5.083459 21 C 4.585250 3.774507 3.779410 4.586956 5.437923 22 H 4.850330 3.895197 3.899239 4.851699 5.796461 23 H 5.526059 4.746206 4.751255 5.527889 6.300112 6 7 8 9 10 6 H 0.000000 7 H 4.871345 0.000000 8 H 4.287793 2.508667 0.000000 9 C 3.510473 2.195881 3.486586 0.000000 10 H 4.216771 2.577942 3.860719 1.110794 0.000000 11 H 4.166265 2.463698 4.293529 1.108712 1.768264 12 C 2.195942 3.510387 3.996829 1.539840 2.179768 13 H 2.578024 4.215031 4.533131 2.179777 2.284348 14 H 2.463626 4.168181 4.919196 2.190903 2.901380 15 C 3.655009 2.583054 3.317574 2.775000 3.828416 16 H 4.422755 2.360950 2.929072 3.349828 4.271923 17 C 2.576533 3.659453 3.797913 3.134212 4.219429 18 H 2.358163 4.427549 3.965663 3.958498 4.984227 19 O 2.953644 4.485165 5.085427 3.484478 4.549151 20 O 4.479736 2.960545 4.481412 2.924243 3.920780 21 C 4.146043 4.152387 5.440416 3.357492 4.366848 22 H 4.284068 4.289469 5.798480 3.069031 3.918355 23 H 5.004499 5.011227 6.302878 4.433523 5.429404 11 12 13 14 15 11 H 0.000000 12 C 2.190845 0.000000 13 H 2.903347 1.110809 0.000000 14 H 2.318895 1.108677 1.768155 0.000000 15 C 2.770802 3.133529 4.218494 3.299190 0.000000 16 H 3.414088 3.955584 4.980586 4.282632 1.071840 17 C 3.298012 2.773671 3.826226 2.772432 1.379497 18 H 4.283083 3.351866 4.272666 3.418656 2.262049 19 O 3.315835 2.923598 3.920116 2.365695 2.282697 20 O 2.363843 3.482995 4.548403 3.315627 1.413115 21 C 2.748058 3.356304 4.366613 2.748120 2.305630 22 H 2.304009 3.067924 3.918817 2.302998 3.010847 23 H 3.752970 4.432432 5.429277 3.753230 3.017400 16 17 18 19 20 16 H 0.000000 17 C 2.262427 0.000000 18 H 2.876920 1.072010 0.000000 19 O 3.308639 1.413449 2.059869 0.000000 20 O 2.059926 2.282804 3.308023 2.329533 0.000000 21 C 3.240378 2.305853 3.239867 1.453265 1.453393 22 H 3.961164 3.010908 3.961409 2.083308 2.083315 23 H 3.800049 3.017860 3.798892 2.078628 2.078657 21 22 23 21 C 0.000000 22 H 1.097627 0.000000 23 H 1.098247 1.861164 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 2.022179 0.718255 -0.700687 2 6 0 1.127807 1.362687 0.114988 3 6 0 1.134632 -1.362670 0.108700 4 6 0 2.025273 -0.710064 -0.704179 5 1 0 2.592150 1.248214 -1.457079 6 1 0 0.954571 2.435700 0.027099 7 1 0 0.964970 -2.435618 0.014422 8 1 0 2.597487 -1.233718 -1.463325 9 6 0 0.700277 -0.774137 1.425561 10 1 0 1.397737 -1.147662 2.205236 11 1 0 -0.298436 -1.165644 1.705806 12 6 0 0.698335 0.765695 1.429807 13 1 0 1.397148 1.136682 2.209502 14 1 0 -0.300429 1.153231 1.715205 15 6 0 -0.642008 -0.687074 -1.001642 16 1 0 -0.315328 -1.433824 -1.697691 17 6 0 -0.642400 0.692416 -0.997190 18 1 0 -0.319589 1.443085 -1.691088 19 8 0 -1.702547 1.164271 -0.190171 20 8 0 -1.700783 -1.165251 -0.197133 21 6 0 -2.383608 -0.002537 0.345268 22 1 0 -2.270995 -0.005789 1.437097 23 1 0 -3.415566 -0.002250 -0.030511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9011076 1.0901441 1.0135931 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 383.0491319132 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 -0.000217 -0.000044 -0.000065 Ang= -0.03 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) = -0.772469360572E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 -0.000048033 0.000071625 -0.000024006 2 6 0.002831415 0.005734770 0.017833024 3 6 0.002795732 -0.005742242 0.017624676 4 6 -0.000060090 -0.000075077 -0.000017785 5 1 0.000050438 0.000006209 -0.000023822 6 1 0.000004377 0.000022855 -0.000060259 7 1 0.000003841 -0.000027290 -0.000057133 8 1 0.000053264 -0.000006591 -0.000026294 9 6 -0.000002987 -0.000202196 -0.000112413 10 1 -0.000001800 0.000097016 0.000024254 11 1 -0.000026914 0.000001405 -0.000072202 12 6 -0.000032864 0.000212591 -0.000104031 13 1 0.000001997 -0.000100489 0.000028273 14 1 -0.000015133 -0.000015463 -0.000083879 15 6 -0.003208692 0.005344675 -0.017710417 16 1 0.000093473 0.000132386 0.000068417 17 6 -0.003248259 -0.005320035 -0.017895292 18 1 0.000097237 -0.000140250 0.000055998 19 8 0.000377087 -0.000143820 0.000205479 20 8 0.000387674 0.000152376 0.000213282 21 6 -0.000181715 -0.000005490 0.000206457 22 1 0.000132729 0.000001389 -0.000075884 23 1 -0.000002779 0.000001648 0.000003557 ------------------------------------------------------------------- Cartesian Forces: Max 0.017895292 RMS 0.004540828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017725406 RMS 0.002188345 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 9 10 11 12 13 14 15 DE= -1.61D-05 DEPred=-1.09D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 3.1174D+00 1.5506D-01 Trust test= 1.48D+00 RLast= 5.17D-02 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00320 0.01053 0.01374 0.01695 0.01885 Eigenvalues --- 0.02055 0.02127 0.02288 0.02439 0.02512 Eigenvalues --- 0.02726 0.02897 0.03715 0.03826 0.04823 Eigenvalues --- 0.05232 0.05812 0.06601 0.06911 0.07377 Eigenvalues --- 0.07526 0.08549 0.09090 0.09544 0.10978 Eigenvalues --- 0.12085 0.13776 0.13861 0.14097 0.15011 Eigenvalues --- 0.15112 0.15686 0.15981 0.18824 0.19222 Eigenvalues --- 0.20069 0.20645 0.22189 0.25314 0.29104 Eigenvalues --- 0.31128 0.32935 0.33276 0.33701 0.33796 Eigenvalues --- 0.34382 0.34967 0.35009 0.35099 0.35196 Eigenvalues --- 0.35408 0.36209 0.36224 0.37835 0.39381 Eigenvalues --- 0.44483 0.44806 0.51031 0.52376 0.56812 Eigenvalues --- 0.620691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.22375469D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21175 -0.12337 -0.37679 0.30078 -0.01236 Iteration 1 RMS(Cart)= 0.00139600 RMS(Int)= 0.00001381 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001378 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59142 0.00004 -0.00031 0.00014 -0.00017 2.59125 R2 2.69915 0.00017 -0.00030 0.00050 0.00020 2.69934 R3 2.05090 0.00005 0.00015 0.00007 0.00022 2.05112 R4 2.06066 0.00003 -0.00023 0.00020 -0.00003 2.06063 R5 2.84691 -0.00015 -0.00023 0.00009 -0.00013 2.84677 R6 4.14873 0.01773 0.00000 0.00000 0.00000 4.14873 R7 2.59100 0.00004 -0.00031 0.00013 -0.00019 2.59081 R8 2.06049 0.00004 -0.00020 0.00018 -0.00002 2.06047 R9 2.84663 -0.00015 -0.00020 -0.00001 -0.00021 2.84643 R10 4.15986 0.01759 0.00000 0.00000 0.00000 4.15986 R11 2.05098 0.00005 0.00017 0.00006 0.00023 2.05122 R12 2.09910 -0.00001 -0.00004 -0.00009 -0.00013 2.09897 R13 2.09516 0.00048 0.00019 -0.00005 0.00014 2.09530 R14 2.90988 0.00011 0.00057 0.00039 0.00097 2.91085 R15 4.46702 0.00081 -0.00364 -0.00105 -0.00469 4.46233 R16 2.09912 -0.00001 -0.00001 -0.00010 -0.00011 2.09901 R17 2.09510 0.00048 0.00014 -0.00005 0.00009 2.09519 R18 4.47052 0.00084 -0.00361 -0.00110 -0.00471 4.46581 R19 2.02548 -0.00004 0.00000 -0.00006 -0.00006 2.02543 R20 2.60687 -0.00005 -0.00010 0.00033 0.00021 2.60709 R21 2.67040 -0.00063 -0.00028 -0.00043 -0.00071 2.66969 R22 2.02580 -0.00004 -0.00002 -0.00005 -0.00007 2.02574 R23 2.67103 -0.00063 -0.00028 -0.00042 -0.00070 2.67033 R24 2.74627 0.00008 0.00038 0.00007 0.00045 2.74672 R25 2.74652 0.00009 0.00036 0.00007 0.00043 2.74695 R26 2.07421 -0.00015 -0.00060 0.00001 -0.00059 2.07362 R27 2.07539 0.00000 0.00022 -0.00013 0.00009 2.07548 A1 2.06326 0.00001 0.00028 -0.00011 0.00017 2.06344 A2 2.12657 0.00001 -0.00025 0.00019 -0.00006 2.12650 A3 2.07769 -0.00003 -0.00005 -0.00018 -0.00023 2.07747 A4 2.11541 0.00004 0.00010 0.00001 0.00011 2.11552 A5 2.11627 -0.00007 0.00012 0.00012 0.00024 2.11651 A6 1.99873 0.00006 0.00019 0.00006 0.00025 1.99898 A7 2.11552 0.00003 0.00009 0.00000 0.00009 2.11562 A8 2.11721 -0.00008 0.00012 0.00010 0.00022 2.11743 A9 1.99893 0.00006 0.00021 0.00002 0.00023 1.99916 A10 2.06362 0.00003 0.00029 -0.00010 0.00019 2.06381 A11 2.07754 -0.00003 -0.00005 -0.00020 -0.00025 2.07729 A12 2.12647 0.00000 -0.00025 0.00018 -0.00008 2.12639 A13 1.87672 -0.00046 0.00028 0.00020 0.00048 1.87720 A14 1.92063 0.00076 -0.00016 -0.00020 -0.00037 1.92026 A15 1.97520 0.00005 0.00006 -0.00004 0.00001 1.97521 A16 1.84360 -0.00009 0.00161 -0.00025 0.00135 1.84496 A17 1.91253 0.00025 -0.00090 -0.00014 -0.00105 1.91149 A18 1.92974 -0.00053 -0.00074 0.00040 -0.00032 1.92942 A19 1.90800 0.00309 0.00107 -0.00023 0.00085 1.90885 A20 1.97524 0.00006 0.00006 -0.00006 0.00000 1.97523 A21 1.87644 -0.00048 0.00022 0.00024 0.00046 1.87690 A22 1.92087 0.00077 -0.00017 -0.00016 -0.00034 1.92052 A23 1.91253 0.00026 -0.00090 -0.00017 -0.00108 1.91145 A24 1.92985 -0.00055 -0.00070 0.00033 -0.00034 1.92951 A25 1.84347 -0.00007 0.00162 -0.00019 0.00143 1.84489 A26 1.90522 0.00310 0.00119 -0.00018 0.00101 1.90623 A27 2.34462 -0.00007 -0.00040 -0.00077 -0.00118 2.34344 A28 1.94155 0.00005 0.00088 0.00064 0.00150 1.94305 A29 1.91382 0.00014 0.00013 -0.00006 0.00010 1.91391 A30 2.34349 -0.00008 -0.00046 -0.00084 -0.00130 2.34219 A31 1.91334 0.00016 0.00012 -0.00004 0.00011 1.91346 A32 1.94085 0.00005 0.00093 0.00062 0.00154 1.94239 A33 1.58456 0.00095 0.00002 0.00064 0.00066 1.58521 A34 1.54806 -0.00061 -0.00078 -0.00111 -0.00190 1.54616 A35 1.86903 -0.00019 -0.00020 0.00011 -0.00001 1.86902 A36 1.58467 0.00096 0.00010 0.00068 0.00077 1.58545 A37 1.54921 -0.00061 -0.00076 -0.00104 -0.00180 1.54741 A38 1.86896 -0.00018 -0.00020 0.00013 0.00001 1.86897 A39 1.85942 0.00008 -0.00015 -0.00018 -0.00026 1.85916 A40 1.89736 0.00000 0.00003 0.00003 0.00005 1.89741 A41 1.89028 -0.00005 -0.00017 0.00005 -0.00014 1.89015 A42 1.89722 -0.00001 0.00008 0.00003 0.00009 1.89730 A43 1.89017 -0.00004 -0.00021 0.00010 -0.00013 1.89004 A44 2.02279 0.00002 0.00038 -0.00005 0.00034 2.02313 D1 -2.94516 0.00005 0.00052 0.00064 0.00115 -2.94401 D2 0.55853 -0.00002 -0.00089 0.00001 -0.00089 0.55764 D3 0.00529 0.00002 0.00041 0.00002 0.00043 0.00572 D4 -2.77421 -0.00004 -0.00100 -0.00061 -0.00161 -2.77582 D5 -0.00074 0.00000 -0.00008 0.00012 0.00004 -0.00071 D6 2.95578 -0.00002 -0.00015 -0.00059 -0.00075 2.95504 D7 -2.95667 0.00001 0.00004 0.00068 0.00072 -2.95595 D8 -0.00015 0.00000 -0.00003 -0.00003 -0.00006 -0.00021 D9 -0.53384 0.00002 0.00098 -0.00007 0.00091 -0.53293 D10 1.58065 0.00005 0.00003 -0.00016 -0.00013 1.58053 D11 -2.70288 0.00010 0.00198 -0.00034 0.00163 -2.70125 D12 2.94725 -0.00004 -0.00033 -0.00065 -0.00097 2.94628 D13 -1.22144 -0.00001 -0.00128 -0.00074 -0.00201 -1.22345 D14 0.77821 0.00004 0.00067 -0.00092 -0.00025 0.77796 D15 2.94336 -0.00003 -0.00043 -0.00065 -0.00108 2.94229 D16 -0.00770 -0.00002 -0.00038 0.00013 -0.00025 -0.00795 D17 -0.55612 0.00002 0.00101 -0.00022 0.00079 -0.55533 D18 2.77601 0.00004 0.00106 0.00055 0.00161 2.77762 D19 -1.58531 -0.00004 -0.00006 0.00025 0.00019 -1.58512 D20 2.69803 -0.00008 -0.00202 0.00053 -0.00148 2.69655 D21 0.52935 0.00000 -0.00097 0.00019 -0.00078 0.52857 D22 1.22070 0.00001 0.00127 0.00065 0.00192 1.22261 D23 -0.77915 -0.00003 -0.00069 0.00093 0.00025 -0.77890 D24 -2.94782 0.00004 0.00036 0.00058 0.00094 -2.94688 D25 -0.75437 -0.00108 0.00068 -0.00043 0.00025 -0.75412 D26 -2.77518 -0.00086 -0.00043 -0.00044 -0.00086 -2.77605 D27 1.44036 -0.00084 0.00010 -0.00034 -0.00023 1.44013 D28 0.00260 -0.00001 -0.00004 -0.00003 -0.00007 0.00253 D29 -2.09140 0.00038 0.00028 -0.00018 0.00010 -2.09129 D30 2.16673 0.00063 -0.00075 -0.00004 -0.00079 2.16594 D31 2.09692 -0.00039 -0.00028 0.00010 -0.00018 2.09674 D32 0.00293 0.00000 0.00004 -0.00005 -0.00001 0.00292 D33 -2.02213 0.00025 -0.00099 0.00009 -0.00090 -2.02304 D34 -2.16110 -0.00065 0.00070 -0.00005 0.00066 -2.16044 D35 2.02809 -0.00026 0.00102 -0.00020 0.00083 2.02892 D36 0.00303 -0.00001 -0.00001 -0.00005 -0.00006 0.00297 D37 0.03836 -0.00039 -0.00094 0.00058 -0.00037 0.03798 D38 -1.83039 -0.00019 -0.00080 0.00046 -0.00035 -1.83075 D39 0.75139 0.00110 -0.00068 0.00033 -0.00035 0.75104 D40 -1.44365 0.00086 -0.00013 0.00029 0.00015 -1.44350 D41 2.77192 0.00088 0.00036 0.00043 0.00079 2.77271 D42 -0.03685 0.00039 0.00076 -0.00041 0.00036 -0.03649 D43 1.83196 0.00018 0.00062 -0.00032 0.00032 1.83228 D44 0.00555 0.00000 0.00009 0.00006 0.00015 0.00569 D45 2.66050 0.00036 0.00200 -0.00040 0.00162 2.66212 D46 -2.65579 -0.00035 -0.00184 0.00036 -0.00149 -2.65728 D47 -0.00083 0.00001 0.00007 -0.00009 -0.00002 -0.00085 D48 1.94058 0.00035 -0.00090 0.00063 -0.00027 1.94031 D49 -2.79013 0.00000 -0.00167 -0.00025 -0.00191 -2.79204 D50 -1.56344 0.00057 0.00024 0.00003 0.00027 -1.56317 D51 -0.01095 0.00022 -0.00053 -0.00085 -0.00138 -0.01233 D52 1.56351 -0.00058 -0.00040 0.00003 -0.00037 1.56314 D53 0.01228 -0.00023 0.00041 0.00100 0.00141 0.01369 D54 -1.94546 -0.00036 0.00069 -0.00071 -0.00002 -1.94548 D55 2.78649 -0.00001 0.00150 0.00026 0.00176 2.78825 D56 -1.59674 -0.00046 -0.00050 -0.00180 -0.00230 -1.59904 D57 0.44498 -0.00042 -0.00047 -0.00185 -0.00231 0.44267 D58 2.65648 -0.00043 -0.00009 -0.00185 -0.00194 2.65453 D59 -0.01854 0.00036 -0.00072 -0.00148 -0.00220 -0.02073 D60 2.02319 0.00039 -0.00069 -0.00152 -0.00221 2.02098 D61 -2.04850 0.00039 -0.00031 -0.00153 -0.00184 -2.05034 D62 1.59673 0.00046 0.00063 0.00181 0.00244 1.59917 D63 -0.44509 0.00043 0.00063 0.00186 0.00248 -0.44261 D64 -2.65641 0.00043 0.00024 0.00183 0.00208 -2.65433 D65 0.01805 -0.00035 0.00076 0.00143 0.00218 0.02024 D66 -2.02377 -0.00039 0.00076 0.00147 0.00222 -2.02155 D67 2.04809 -0.00038 0.00037 0.00144 0.00182 2.04991 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.007386 0.001800 NO RMS Displacement 0.001396 0.001200 NO Predicted change in Energy=-2.288327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284250 0.715283 0.088269 2 6 0 0.083564 1.363787 -0.046149 3 6 0 0.084175 -1.362041 -0.047078 4 6 0 1.284389 -0.713147 0.087311 5 1 0 2.230609 1.242137 0.017982 6 1 0 0.038952 2.436883 -0.234656 7 1 0 0.039960 -2.434547 -0.238513 8 1 0 2.230968 -1.239583 0.016113 9 6 0 -1.190901 -0.769904 0.493647 10 1 0 -1.319404 -1.142614 1.532053 11 1 0 -2.060477 -1.157995 -0.074360 12 6 0 -1.190554 0.770448 0.496028 13 1 0 -1.315861 1.139974 1.535987 14 1 0 -2.061556 1.160757 -0.068144 15 6 0 -0.248839 -0.683646 -2.114594 16 1 0 0.488759 -1.431609 -2.327381 17 6 0 -0.248183 0.695960 -2.111043 18 1 0 0.489926 1.443469 -2.324474 19 8 0 -1.552048 1.172047 -2.375740 20 8 0 -1.552855 -1.157624 -2.380516 21 6 0 -2.407893 0.007903 -2.533736 22 1 0 -3.152613 0.006459 -1.727831 23 1 0 -2.807612 0.010088 -3.556709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371231 0.000000 3 C 2.402868 2.725828 0.000000 4 C 1.428430 2.402800 1.370998 0.000000 5 H 1.085408 2.151445 3.375374 2.173310 0.000000 6 H 2.149175 1.090441 3.803821 3.402568 2.508905 7 H 3.402422 3.803452 1.090354 2.148949 4.287510 8 H 2.173242 3.375315 2.151211 1.085457 2.481720 9 C 2.914873 2.543280 1.506263 2.509061 3.997661 10 H 3.509318 3.277359 2.124109 3.008564 4.536744 11 H 3.837033 3.310150 2.154510 3.378188 4.917579 12 C 2.508778 1.506447 2.543109 2.914351 3.486456 13 H 3.006132 2.124061 3.275099 3.506283 3.859045 14 H 3.378954 2.154819 3.311965 3.838102 4.293800 15 C 3.026544 2.929324 2.201304 2.683289 3.795284 16 H 3.328260 3.630763 2.316961 2.641959 3.960263 17 C 2.680615 2.195413 2.933561 3.027725 3.312924 18 H 2.642449 2.315653 3.636214 3.331497 2.925340 19 O 3.784780 2.852891 3.810709 4.203089 4.476976 20 O 4.201409 3.805870 2.857724 3.786513 5.081952 21 C 4.583363 3.772780 3.777648 4.585057 5.436019 22 H 4.846278 3.891431 3.895449 4.847634 5.792568 23 H 5.525079 4.745043 4.750019 5.526882 6.299209 6 7 8 9 10 6 H 0.000000 7 H 4.871432 0.000000 8 H 4.287682 2.508644 0.000000 9 C 3.510904 2.195931 3.486807 0.000000 10 H 4.216538 2.579120 3.861686 1.110726 0.000000 11 H 4.166107 2.463405 4.293174 1.108787 1.769177 12 C 2.196040 3.510798 3.997168 1.540353 2.179394 13 H 2.579277 4.214772 4.533465 2.179385 2.282594 14 H 2.463404 4.167926 4.918790 2.191141 2.901196 15 C 3.654408 2.582390 3.316386 2.774498 3.828158 16 H 4.421205 2.360228 2.926454 3.349225 4.271791 17 C 2.575673 3.659162 3.797013 3.133988 4.219006 18 H 2.357455 4.426366 3.963375 3.958031 4.983403 19 O 2.952175 4.484390 5.084106 3.483531 4.547816 20 O 4.478733 2.959015 4.479717 2.922696 3.919556 21 C 4.144004 4.150373 5.438472 3.354266 4.363386 22 H 4.280494 4.285919 5.794559 3.063661 3.912527 23 H 5.002829 5.009524 6.301906 4.430296 5.425770 11 12 13 14 15 11 H 0.000000 12 C 2.191118 0.000000 13 H 2.903159 1.110751 0.000000 14 H 2.318760 1.108727 1.769104 0.000000 15 C 2.769403 3.133139 4.217922 3.297836 0.000000 16 H 3.413147 3.954842 4.979488 4.281193 1.071810 17 C 3.296913 2.773162 3.825952 2.770883 1.379611 18 H 4.281961 3.351448 4.272721 3.417750 2.261513 19 O 3.314204 2.922159 3.918983 2.363202 2.282576 20 O 2.361363 3.481842 4.546880 3.313718 1.412737 21 C 2.743820 3.353037 4.363115 2.743751 2.305523 22 H 2.298409 3.062500 3.912930 2.297253 3.009607 23 H 3.748251 4.429187 5.425635 3.748429 3.017993 16 17 18 19 20 16 H 0.000000 17 C 2.261953 0.000000 18 H 2.875079 1.071974 0.000000 19 O 3.308513 1.413078 2.060572 0.000000 20 O 2.060601 2.282664 3.307836 2.329676 0.000000 21 C 3.241198 2.305740 3.240678 1.453501 1.453623 22 H 3.960693 3.009647 3.960943 2.083312 2.083342 23 H 3.802078 3.018451 3.800887 2.078768 2.078797 21 22 23 21 C 0.000000 22 H 1.097312 0.000000 23 H 1.098295 1.861137 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 2.021928 0.718478 -0.699634 2 6 0 1.127475 1.362928 0.115787 3 6 0 1.134410 -1.362883 0.109083 4 6 0 2.025088 -0.709944 -0.703320 5 1 0 2.591670 1.248410 -1.456388 6 1 0 0.953489 2.435752 0.027251 7 1 0 0.964175 -2.435650 0.013886 8 1 0 2.597084 -1.233296 -1.463018 9 6 0 0.698650 -0.774618 1.425474 10 1 0 1.395615 -1.147095 2.205996 11 1 0 -0.300722 -1.165938 1.703926 12 6 0 0.696583 0.765727 1.429966 13 1 0 1.394854 1.135495 2.210643 14 1 0 -0.302910 1.152801 1.713626 15 6 0 -0.641384 -0.686898 -1.002376 16 1 0 -0.313044 -1.432555 -1.698770 17 6 0 -0.641941 0.692704 -0.997676 18 1 0 -0.317716 1.442512 -1.691791 19 8 0 -1.701917 1.164316 -0.190940 20 8 0 -1.699860 -1.165347 -0.198297 21 6 0 -2.381918 -0.002748 0.345926 22 1 0 -2.267042 -0.006141 1.437203 23 1 0 -3.414580 -0.002529 -0.028052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9008015 1.0908871 1.0142268 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 383.0906147029 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 -0.000086 0.000193 -0.000025 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) = -0.772789413548E-02 A.U. after 11 cycles NFock= 10 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 0.000032845 0.000058521 0.000001350 2 6 0.002828931 0.005712885 0.017810318 3 6 0.002803868 -0.005734116 0.017614933 4 6 0.000038870 -0.000054316 -0.000000229 5 1 0.000004430 -0.000017702 0.000009498 6 1 0.000001978 0.000041111 0.000001056 7 1 0.000001919 -0.000043634 -0.000004280 8 1 0.000006761 0.000017819 0.000009541 9 6 -0.000007283 0.000069039 -0.000120270 10 1 -0.000031427 0.000009683 -0.000009214 11 1 -0.000020726 -0.000014434 0.000044012 12 6 -0.000006453 -0.000057624 -0.000105200 13 1 -0.000029351 -0.000011514 -0.000011720 14 1 -0.000014227 0.000008228 0.000029839 15 6 -0.003043619 0.005567229 -0.017726289 16 1 0.000017754 0.000064612 0.000001971 17 6 -0.003070015 -0.005554843 -0.017909061 18 1 0.000019813 -0.000064076 -0.000000568 19 8 0.000178619 -0.000109409 0.000145358 20 8 0.000180614 0.000113192 0.000148489 21 6 0.000065280 -0.000000717 0.000016382 22 1 0.000029667 -0.000000898 0.000015349 23 1 0.000011752 0.000000965 0.000038734 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909061 RMS 0.004543783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017870444 RMS 0.002205490 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 9 10 11 12 13 14 15 16 DE= -3.20D-06 DEPred=-2.29D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 3.1174D+00 3.9828D-02 Trust test= 1.40D+00 RLast= 1.33D-02 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00326 0.00983 0.01373 0.01733 0.01885 Eigenvalues --- 0.02055 0.02127 0.02287 0.02438 0.02597 Eigenvalues --- 0.02686 0.02895 0.03732 0.03830 0.05048 Eigenvalues --- 0.05230 0.05463 0.06222 0.06908 0.07380 Eigenvalues --- 0.07523 0.08540 0.08571 0.09087 0.10973 Eigenvalues --- 0.11113 0.13631 0.13796 0.14098 0.15038 Eigenvalues --- 0.15118 0.15685 0.15991 0.18878 0.19222 Eigenvalues --- 0.20071 0.20647 0.22129 0.25805 0.29111 Eigenvalues --- 0.31074 0.32899 0.33401 0.33693 0.33795 Eigenvalues --- 0.34335 0.34594 0.34970 0.35098 0.35206 Eigenvalues --- 0.35451 0.36144 0.36209 0.38104 0.39382 Eigenvalues --- 0.44487 0.44786 0.48155 0.52385 0.56856 Eigenvalues --- 0.629731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.17028795D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72412 -0.71999 -0.14005 0.30532 -0.16939 Iteration 1 RMS(Cart)= 0.00099198 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000340 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59125 0.00006 -0.00006 0.00001 -0.00005 2.59120 R2 2.69934 0.00010 0.00029 -0.00018 0.00011 2.69945 R3 2.05112 -0.00001 0.00009 -0.00006 0.00002 2.05115 R4 2.06063 0.00004 0.00012 0.00000 0.00012 2.06076 R5 2.84677 -0.00012 -0.00014 0.00008 -0.00007 2.84670 R6 4.14873 0.01787 0.00000 0.00000 0.00000 4.14873 R7 2.59081 0.00007 -0.00008 0.00004 -0.00003 2.59078 R8 2.06047 0.00004 0.00012 0.00002 0.00014 2.06061 R9 2.84643 -0.00010 -0.00022 0.00018 -0.00004 2.84638 R10 4.15986 0.01773 0.00000 0.00000 0.00000 4.15986 R11 2.05122 0.00000 0.00009 -0.00005 0.00003 2.05125 R12 2.09897 -0.00001 -0.00010 0.00003 -0.00007 2.09890 R13 2.09530 0.00046 0.00007 -0.00012 -0.00005 2.09526 R14 2.91085 -0.00005 0.00054 -0.00048 0.00007 2.91091 R15 4.46233 0.00084 -0.00287 -0.00093 -0.00379 4.45854 R16 2.09901 -0.00001 -0.00010 0.00001 -0.00008 2.09893 R17 2.09519 0.00047 0.00007 -0.00013 -0.00006 2.09513 R18 4.46581 0.00087 -0.00288 -0.00097 -0.00385 4.46195 R19 2.02543 -0.00003 -0.00007 -0.00004 -0.00011 2.02532 R20 2.60709 -0.00009 0.00023 0.00011 0.00034 2.60743 R21 2.66969 -0.00050 -0.00048 -0.00023 -0.00072 2.66897 R22 2.02574 -0.00003 -0.00007 -0.00003 -0.00010 2.02564 R23 2.67033 -0.00049 -0.00048 -0.00023 -0.00071 2.66962 R24 2.74672 0.00000 0.00019 -0.00005 0.00014 2.74686 R25 2.74695 0.00000 0.00018 -0.00005 0.00013 2.74708 R26 2.07362 -0.00001 -0.00020 0.00005 -0.00014 2.07348 R27 2.07548 -0.00004 -0.00003 -0.00007 -0.00010 2.07538 A1 2.06344 -0.00001 0.00004 -0.00003 0.00001 2.06345 A2 2.12650 0.00002 0.00014 0.00008 0.00022 2.12672 A3 2.07747 -0.00002 -0.00020 0.00000 -0.00020 2.07727 A4 2.11552 0.00004 -0.00004 -0.00007 -0.00010 2.11542 A5 2.11651 -0.00007 0.00006 -0.00001 0.00005 2.11656 A6 1.99898 0.00003 0.00008 -0.00007 0.00002 1.99900 A7 2.11562 0.00004 -0.00005 -0.00004 -0.00009 2.11553 A8 2.11743 -0.00007 0.00004 0.00000 0.00004 2.11747 A9 1.99916 0.00003 0.00006 -0.00001 0.00005 1.99921 A10 2.06381 0.00000 0.00004 -0.00004 0.00001 2.06381 A11 2.07729 -0.00002 -0.00021 0.00000 -0.00021 2.07709 A12 2.12639 0.00002 0.00013 0.00012 0.00024 2.12664 A13 1.87720 -0.00049 0.00030 0.00001 0.00032 1.87752 A14 1.92026 0.00080 -0.00034 0.00031 -0.00002 1.92024 A15 1.97521 0.00004 0.00001 0.00001 0.00003 1.97524 A16 1.84496 -0.00014 0.00021 -0.00020 0.00001 1.84497 A17 1.91149 0.00031 -0.00046 -0.00004 -0.00050 1.91098 A18 1.92942 -0.00053 0.00028 -0.00011 0.00017 1.92958 A19 1.90885 0.00313 0.00009 -0.00019 -0.00010 1.90875 A20 1.97523 0.00007 -0.00001 0.00002 0.00001 1.97524 A21 1.87690 -0.00051 0.00031 0.00000 0.00032 1.87722 A22 1.92052 0.00080 -0.00029 0.00023 -0.00006 1.92047 A23 1.91145 0.00032 -0.00049 -0.00001 -0.00050 1.91095 A24 1.92951 -0.00055 0.00023 -0.00009 0.00014 1.92965 A25 1.84489 -0.00012 0.00026 -0.00017 0.00009 1.84498 A26 1.90623 0.00313 0.00017 -0.00017 0.00000 1.90623 A27 2.34344 0.00003 -0.00086 -0.00014 -0.00100 2.34245 A28 1.94305 -0.00005 0.00094 0.00020 0.00114 1.94419 A29 1.91391 0.00012 0.00001 0.00008 0.00009 1.91400 A30 2.34219 0.00003 -0.00093 -0.00013 -0.00107 2.34112 A31 1.91346 0.00013 0.00003 0.00006 0.00008 1.91354 A32 1.94239 -0.00005 0.00095 0.00020 0.00114 1.94353 A33 1.58521 0.00094 0.00085 0.00045 0.00130 1.58651 A34 1.54616 -0.00060 -0.00043 -0.00053 -0.00096 1.54520 A35 1.86902 -0.00019 0.00009 -0.00019 -0.00012 1.86891 A36 1.58545 0.00094 0.00093 0.00043 0.00136 1.58680 A37 1.54741 -0.00061 -0.00040 -0.00045 -0.00085 1.54657 A38 1.86897 -0.00018 0.00010 -0.00020 -0.00011 1.86886 A39 1.85916 0.00012 -0.00017 0.00024 0.00005 1.85921 A40 1.89741 -0.00003 0.00004 -0.00015 -0.00011 1.89730 A41 1.89015 -0.00004 0.00003 0.00001 0.00004 1.89019 A42 1.89730 -0.00003 0.00004 -0.00017 -0.00012 1.89718 A43 1.89004 -0.00004 0.00006 0.00000 0.00007 1.89011 A44 2.02313 0.00002 -0.00002 0.00009 0.00007 2.02320 D1 -2.94401 0.00002 0.00011 -0.00032 -0.00021 -2.94422 D2 0.55764 0.00002 -0.00027 0.00017 -0.00010 0.55754 D3 0.00572 0.00001 -0.00003 0.00000 -0.00003 0.00569 D4 -2.77582 0.00001 -0.00042 0.00050 0.00008 -2.77574 D5 -0.00071 0.00000 0.00009 -0.00017 -0.00007 -0.00078 D6 2.95504 -0.00001 -0.00013 0.00033 0.00020 2.95524 D7 -2.95595 0.00000 0.00019 -0.00049 -0.00030 -2.95624 D8 -0.00021 0.00000 -0.00003 0.00001 -0.00002 -0.00023 D9 -0.53293 -0.00003 0.00025 -0.00010 0.00014 -0.53279 D10 1.58053 0.00005 -0.00016 -0.00010 -0.00025 1.58027 D11 -2.70125 0.00004 0.00017 -0.00018 0.00000 -2.70125 D12 2.94628 -0.00003 -0.00009 0.00036 0.00027 2.94655 D13 -1.22345 0.00005 -0.00049 0.00037 -0.00013 -1.22358 D14 0.77796 0.00003 -0.00016 0.00029 0.00013 0.77809 D15 2.94229 -0.00001 -0.00007 0.00026 0.00018 2.94247 D16 -0.00795 -0.00001 0.00019 -0.00024 -0.00005 -0.00800 D17 -0.55533 -0.00002 0.00011 0.00010 0.00021 -0.55512 D18 2.77762 -0.00001 0.00037 -0.00040 -0.00002 2.77760 D19 -1.58512 -0.00004 0.00022 0.00003 0.00025 -1.58487 D20 2.69655 -0.00002 -0.00002 0.00010 0.00008 2.69663 D21 0.52857 0.00004 -0.00013 -0.00001 -0.00014 0.52843 D22 1.22261 -0.00005 0.00037 -0.00012 0.00025 1.22286 D23 -0.77890 -0.00002 0.00013 -0.00005 0.00007 -0.77883 D24 -2.94688 0.00003 0.00001 -0.00016 -0.00014 -2.94702 D25 -0.75412 -0.00109 -0.00035 0.00012 -0.00023 -0.75435 D26 -2.77605 -0.00082 -0.00066 0.00005 -0.00060 -2.77665 D27 1.44013 -0.00083 -0.00037 0.00028 -0.00010 1.44003 D28 0.00253 -0.00001 -0.00004 0.00001 -0.00003 0.00250 D29 -2.09129 0.00038 -0.00009 0.00000 -0.00009 -2.09139 D30 2.16594 0.00066 -0.00025 0.00026 0.00001 2.16595 D31 2.09674 -0.00039 0.00004 0.00001 0.00005 2.09679 D32 0.00292 0.00000 -0.00001 -0.00001 -0.00002 0.00290 D33 -2.02304 0.00028 -0.00017 0.00026 0.00008 -2.02295 D34 -2.16044 -0.00068 0.00018 -0.00032 -0.00014 -2.16059 D35 2.02892 -0.00029 0.00013 -0.00034 -0.00021 2.02871 D36 0.00297 -0.00001 -0.00003 -0.00007 -0.00011 0.00286 D37 0.03798 -0.00036 0.00033 -0.00020 0.00013 0.03812 D38 -1.83075 -0.00016 0.00027 0.00001 0.00028 -1.83047 D39 0.75104 0.00112 0.00028 -0.00015 0.00013 0.75117 D40 -1.44350 0.00086 0.00034 -0.00028 0.00006 -1.44344 D41 2.77271 0.00084 0.00065 -0.00012 0.00053 2.77324 D42 -0.03649 0.00039 -0.00033 0.00032 -0.00001 -0.03650 D43 1.83228 0.00017 -0.00027 0.00012 -0.00016 1.83212 D44 0.00569 0.00000 0.00009 0.00003 0.00011 0.00581 D45 2.66212 0.00028 0.00053 0.00043 0.00095 2.66307 D46 -2.65728 -0.00028 -0.00048 -0.00043 -0.00090 -2.65818 D47 -0.00085 0.00001 -0.00004 -0.00003 -0.00006 -0.00092 D48 1.94031 0.00036 0.00018 0.00004 0.00022 1.94053 D49 -2.79204 0.00001 0.00005 -0.00030 -0.00025 -2.79229 D50 -1.56317 0.00058 0.00013 0.00029 0.00043 -1.56274 D51 -0.01233 0.00023 0.00001 -0.00005 -0.00005 -0.01238 D52 1.56314 -0.00058 -0.00013 -0.00032 -0.00046 1.56269 D53 0.01369 -0.00024 0.00006 0.00009 0.00015 0.01383 D54 -1.94548 -0.00036 -0.00030 -0.00011 -0.00041 -1.94589 D55 2.78825 -0.00002 -0.00012 0.00030 0.00019 2.78844 D56 -1.59904 -0.00043 -0.00081 -0.00043 -0.00124 -1.60028 D57 0.44267 -0.00041 -0.00083 -0.00058 -0.00142 0.44126 D58 2.65453 -0.00042 -0.00081 -0.00056 -0.00137 2.65316 D59 -0.02073 0.00037 -0.00005 -0.00012 -0.00017 -0.02090 D60 2.02098 0.00040 -0.00007 -0.00027 -0.00034 2.02064 D61 -2.05034 0.00038 -0.00005 -0.00025 -0.00030 -2.05064 D62 1.59917 0.00043 0.00087 0.00042 0.00129 1.60047 D63 -0.44261 0.00040 0.00090 0.00055 0.00146 -0.44116 D64 -2.65433 0.00042 0.00085 0.00055 0.00141 -2.65293 D65 0.02024 -0.00037 0.00002 0.00011 0.00013 0.02037 D66 -2.02155 -0.00039 0.00005 0.00024 0.00029 -2.02125 D67 2.04991 -0.00038 0.00001 0.00024 0.00025 2.05016 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005279 0.001800 NO RMS Displacement 0.000992 0.001200 YES Predicted change in Energy=-7.361258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283991 0.715326 0.088312 2 6 0 0.083371 1.363814 -0.046518 3 6 0 0.084015 -1.362073 -0.047455 4 6 0 1.284157 -0.713162 0.087304 5 1 0 2.230497 1.242016 0.018591 6 1 0 0.038927 2.437019 -0.234820 7 1 0 0.039970 -2.434681 -0.238784 8 1 0 2.230912 -1.239389 0.016615 9 6 0 -1.191289 -0.769924 0.492656 10 1 0 -1.320364 -1.142088 1.531147 11 1 0 -2.060588 -1.158198 -0.075602 12 6 0 -1.190968 0.770462 0.495022 13 1 0 -1.316877 1.139462 1.535048 14 1 0 -2.061651 1.160883 -0.069503 15 6 0 -0.248555 -0.683755 -2.115067 16 1 0 0.489704 -1.430930 -2.328046 17 6 0 -0.247867 0.696034 -2.111509 18 1 0 0.490965 1.442673 -2.325232 19 8 0 -1.551587 1.172138 -2.374889 20 8 0 -1.552459 -1.157692 -2.379592 21 6 0 -2.407653 0.007927 -2.531879 22 1 0 -3.151248 0.006515 -1.725038 23 1 0 -2.808645 0.010107 -3.554297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371206 0.000000 3 C 2.402907 2.725887 0.000000 4 C 1.428488 2.402837 1.370981 0.000000 5 H 1.085420 2.151563 3.375357 2.173247 0.000000 6 H 2.149146 1.090506 3.803977 3.402647 2.509030 7 H 3.402517 3.803606 1.090429 2.148945 4.287512 8 H 2.173179 3.375290 2.151354 1.085475 2.481406 9 C 2.914871 2.543286 1.506241 2.509057 3.997657 10 H 3.509192 3.277048 2.124302 3.008686 4.536562 11 H 3.837079 3.310280 2.154456 3.378153 4.917654 12 C 2.508760 1.506410 2.543142 2.914381 3.486513 13 H 3.006236 2.124236 3.274827 3.506217 3.859278 14 H 3.378868 2.154722 3.312050 3.838107 4.293818 15 C 3.026716 2.929439 2.201304 2.683377 3.795628 16 H 3.328076 3.630574 2.317416 2.642019 3.960014 17 C 2.680704 2.195412 2.933644 3.027822 3.313263 18 H 2.642560 2.316223 3.635997 3.331232 2.925704 19 O 3.783721 2.851516 3.809772 4.202166 4.476360 20 O 4.200500 3.804888 2.856340 3.785443 5.081402 21 C 4.581927 3.771028 3.775933 4.583618 5.435100 22 H 4.843759 3.888760 3.892845 4.845136 5.790500 23 H 5.524094 4.743501 4.748505 5.525886 6.298896 6 7 8 9 10 6 H 0.000000 7 H 4.871702 0.000000 8 H 4.287656 2.508820 0.000000 9 C 3.511003 2.196001 3.486900 0.000000 10 H 4.216198 2.579527 3.861973 1.110689 0.000000 11 H 4.166402 2.463409 4.293259 1.108763 1.769134 12 C 2.196071 3.510929 3.997204 1.540388 2.179025 13 H 2.579592 4.214500 4.533363 2.179015 2.281556 14 H 2.463388 4.168159 4.918822 2.191248 2.900907 15 C 3.654751 2.582524 3.316708 2.774238 3.828019 16 H 4.421066 2.361100 2.926760 3.349481 4.272370 17 C 2.575896 3.659416 3.797251 3.133808 4.218754 18 H 2.358577 4.426120 3.962968 3.958037 4.983329 19 O 2.951196 4.483876 5.083507 3.481987 4.546012 20 O 4.478226 2.957970 4.479104 2.920722 3.917651 21 C 4.142791 4.149154 5.437545 3.351478 4.360380 22 H 4.278471 4.283954 5.792519 3.059814 3.908218 23 H 5.001750 5.008416 6.301570 4.427429 5.422572 11 12 13 14 15 11 H 0.000000 12 C 2.191251 0.000000 13 H 2.902851 1.110706 0.000000 14 H 2.319090 1.108695 1.769104 0.000000 15 C 2.769112 3.132963 4.217674 3.297626 0.000000 16 H 3.413484 3.954807 4.979371 4.281112 1.071754 17 C 3.296825 2.772901 3.825805 2.770502 1.379793 18 H 4.282031 3.351805 4.273405 3.418123 2.261140 19 O 3.313045 2.920236 3.917111 2.361164 2.282485 20 O 2.359357 3.480210 4.544977 3.312337 1.412358 21 C 2.741094 3.350210 4.360052 2.740861 2.305181 22 H 2.294937 3.058591 3.908534 2.293596 3.009023 23 H 3.745110 4.426286 5.422384 3.745141 3.017762 16 17 18 19 20 16 H 0.000000 17 C 2.261608 0.000000 18 H 2.873604 1.071924 0.000000 19 O 3.308326 1.412704 2.060989 0.000000 20 O 2.061006 2.282571 3.307633 2.329835 0.000000 21 C 3.241378 2.305402 3.240861 1.453575 1.453690 22 H 3.960606 3.009056 3.960871 2.083242 2.083254 23 H 3.802550 3.018232 3.801352 2.078825 2.078868 21 22 23 21 C 0.000000 22 H 1.097237 0.000000 23 H 1.098244 1.861070 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 2.022003 0.718540 -0.698644 2 6 0 1.126974 1.362954 0.116130 3 6 0 1.133937 -1.362916 0.109344 4 6 0 2.025150 -0.709940 -0.702412 5 1 0 2.592550 1.248326 -1.454911 6 1 0 0.953280 2.435889 0.027560 7 1 0 0.963934 -2.435783 0.014003 8 1 0 2.597931 -1.233065 -1.461701 9 6 0 0.697067 -0.774668 1.425350 10 1 0 1.393426 -1.146614 2.206613 11 1 0 -0.302413 -1.166180 1.703043 12 6 0 0.694964 0.765711 1.429881 13 1 0 1.392594 1.134938 2.211323 14 1 0 -0.304692 1.152889 1.712700 15 6 0 -0.641221 -0.686991 -1.003167 16 1 0 -0.312325 -1.431843 -1.700074 17 6 0 -0.641758 0.692794 -0.998459 18 1 0 -0.317014 1.441749 -1.693174 19 8 0 -1.700954 1.164403 -0.191353 20 8 0 -1.698873 -1.165419 -0.198658 21 6 0 -2.380541 -0.002740 0.346064 22 1 0 -2.264631 -0.006119 1.437156 23 1 0 -3.413487 -0.002527 -0.026981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9007063 1.0915431 1.0147917 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 383.1266055379 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 -0.000009 0.000183 -0.000002 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) = -0.772911700597E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 0.000059846 -0.000004014 0.000013776 2 6 0.002846337 0.005763015 0.017808194 3 6 0.002820792 -0.005777213 0.017608799 4 6 0.000057448 0.000001444 0.000019785 5 1 -0.000014574 -0.000005433 0.000000840 6 1 -0.000003861 0.000009573 -0.000005006 7 1 -0.000004006 -0.000006366 -0.000003209 8 1 -0.000016656 0.000005883 0.000001133 9 6 -0.000004187 0.000092015 -0.000098477 10 1 -0.000016242 -0.000039423 -0.000001885 11 1 -0.000031617 -0.000017493 0.000048955 12 6 -0.000005094 -0.000094216 -0.000091311 13 1 -0.000017909 0.000038904 -0.000002693 14 1 -0.000031677 0.000015209 0.000038436 15 6 -0.002844425 0.005769107 -0.017631637 16 1 -0.000013198 0.000005608 -0.000015089 17 6 -0.002867955 -0.005755869 -0.017824978 18 1 -0.000013639 -0.000003414 -0.000011512 19 8 0.000017611 -0.000045428 0.000054709 20 8 0.000018779 0.000046209 0.000053362 21 6 0.000060627 0.000001978 -0.000019789 22 1 -0.000010167 -0.000000228 0.000038271 23 1 0.000013767 0.000000151 0.000019328 ------------------------------------------------------------------- Cartesian Forces: Max 0.017824978 RMS 0.004538488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017863032 RMS 0.002204742 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 9 10 11 12 13 14 15 16 17 DE= -1.22D-06 DEPred=-7.36D-07 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-03 DXNew= 3.1174D+00 2.2677D-02 Trust test= 1.66D+00 RLast= 7.56D-03 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00329 0.00952 0.01373 0.01615 0.01886 Eigenvalues --- 0.02055 0.02127 0.02287 0.02412 0.02530 Eigenvalues --- 0.02723 0.02894 0.03573 0.03830 0.04264 Eigenvalues --- 0.05200 0.05234 0.06115 0.06908 0.07248 Eigenvalues --- 0.07523 0.07587 0.08545 0.09087 0.10980 Eigenvalues --- 0.11531 0.13799 0.14091 0.14850 0.15058 Eigenvalues --- 0.15119 0.15686 0.16038 0.18847 0.19226 Eigenvalues --- 0.20077 0.20648 0.22331 0.25550 0.29117 Eigenvalues --- 0.30819 0.32934 0.33601 0.33794 0.33819 Eigenvalues --- 0.34376 0.34893 0.34975 0.35098 0.35223 Eigenvalues --- 0.35482 0.36199 0.36209 0.38553 0.39386 Eigenvalues --- 0.44205 0.44513 0.45449 0.52383 0.56986 Eigenvalues --- 0.623351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.13397850D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61915 -0.69864 -0.00727 0.11967 -0.03292 Iteration 1 RMS(Cart)= 0.00068767 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59120 0.00007 0.00007 -0.00001 0.00006 2.59126 R2 2.69945 0.00007 0.00008 -0.00007 0.00002 2.69947 R3 2.05115 -0.00002 -0.00002 -0.00003 -0.00006 2.05109 R4 2.06076 0.00001 0.00010 -0.00004 0.00006 2.06082 R5 2.84670 -0.00010 0.00007 -0.00005 0.00002 2.84672 R6 4.14873 0.01786 0.00000 0.00000 0.00000 4.14873 R7 2.59078 0.00008 0.00008 -0.00004 0.00004 2.59082 R8 2.06061 0.00001 0.00011 -0.00006 0.00005 2.06067 R9 2.84638 -0.00010 0.00009 -0.00011 -0.00002 2.84636 R10 4.15986 0.01773 0.00000 0.00000 0.00000 4.15986 R11 2.05125 -0.00002 -0.00002 -0.00004 -0.00006 2.05119 R12 2.09890 0.00001 -0.00002 0.00007 0.00005 2.09895 R13 2.09526 0.00051 -0.00007 0.00004 -0.00003 2.09523 R14 2.91091 -0.00002 -0.00020 0.00015 -0.00005 2.91086 R15 4.45854 0.00088 -0.00131 -0.00050 -0.00182 4.45672 R16 2.09893 0.00001 -0.00003 0.00008 0.00004 2.09897 R17 2.09513 0.00051 -0.00007 0.00005 -0.00002 2.09511 R18 4.46195 0.00090 -0.00135 -0.00055 -0.00190 4.46005 R19 2.02532 -0.00001 -0.00006 0.00000 -0.00005 2.02527 R20 2.60743 -0.00017 0.00020 -0.00006 0.00015 2.60758 R21 2.66897 -0.00031 -0.00032 0.00007 -0.00025 2.66872 R22 2.02564 -0.00001 -0.00005 0.00000 -0.00005 2.02559 R23 2.66962 -0.00031 -0.00032 0.00007 -0.00024 2.66938 R24 2.74686 0.00001 -0.00002 0.00001 -0.00002 2.74684 R25 2.74708 0.00002 -0.00003 0.00001 -0.00002 2.74706 R26 2.07348 0.00004 0.00005 0.00007 0.00012 2.07360 R27 2.07538 -0.00002 -0.00010 0.00000 -0.00010 2.07528 A1 2.06345 -0.00001 -0.00008 0.00001 -0.00006 2.06339 A2 2.12672 0.00000 0.00016 -0.00010 0.00007 2.12679 A3 2.07727 0.00000 -0.00009 0.00007 -0.00002 2.07724 A4 2.11542 0.00004 -0.00006 0.00006 -0.00001 2.11541 A5 2.11656 -0.00006 0.00005 -0.00002 0.00004 2.11660 A6 1.99900 0.00002 -0.00003 0.00003 0.00000 1.99899 A7 2.11553 0.00004 -0.00005 0.00003 -0.00002 2.11551 A8 2.11747 -0.00006 0.00005 -0.00003 0.00002 2.11750 A9 1.99921 0.00002 -0.00001 -0.00001 -0.00002 1.99918 A10 2.06381 0.00000 -0.00008 0.00002 -0.00006 2.06375 A11 2.07709 0.00000 -0.00009 0.00007 -0.00002 2.07706 A12 2.12664 0.00000 0.00018 -0.00012 0.00006 2.12669 A13 1.87752 -0.00052 0.00013 -0.00024 -0.00011 1.87741 A14 1.92024 0.00081 0.00008 0.00006 0.00015 1.92038 A15 1.97524 0.00003 -0.00001 -0.00002 -0.00003 1.97521 A16 1.84497 -0.00015 -0.00033 -0.00017 -0.00050 1.84446 A17 1.91098 0.00035 -0.00006 0.00022 0.00016 1.91115 A18 1.92958 -0.00054 0.00017 0.00012 0.00029 1.92987 A19 1.90875 0.00315 -0.00025 -0.00023 -0.00048 1.90827 A20 1.97524 0.00005 -0.00002 -0.00002 -0.00003 1.97521 A21 1.87722 -0.00053 0.00014 -0.00022 -0.00009 1.87713 A22 1.92047 0.00081 0.00005 0.00010 0.00015 1.92062 A23 1.91095 0.00035 -0.00005 0.00021 0.00016 1.91112 A24 1.92965 -0.00056 0.00015 0.00010 0.00025 1.92990 A25 1.84498 -0.00013 -0.00029 -0.00019 -0.00049 1.84450 A26 1.90623 0.00315 -0.00022 -0.00020 -0.00043 1.90581 A27 2.34245 0.00009 -0.00039 0.00001 -0.00038 2.34207 A28 1.94419 -0.00010 0.00039 0.00000 0.00040 1.94459 A29 1.91400 0.00011 0.00003 -0.00003 -0.00001 1.91400 A30 2.34112 0.00009 -0.00041 0.00002 -0.00039 2.34073 A31 1.91354 0.00012 0.00003 -0.00002 0.00000 1.91354 A32 1.94353 -0.00011 0.00038 -0.00001 0.00038 1.94391 A33 1.58651 0.00091 0.00069 0.00035 0.00103 1.58755 A34 1.54520 -0.00058 -0.00035 -0.00027 -0.00062 1.54459 A35 1.86891 -0.00017 -0.00006 0.00007 0.00000 1.86891 A36 1.58680 0.00090 0.00069 0.00037 0.00106 1.58786 A37 1.54657 -0.00058 -0.00029 -0.00024 -0.00052 1.54605 A38 1.86886 -0.00016 -0.00005 0.00007 0.00000 1.86886 A39 1.85921 0.00011 0.00010 -0.00009 0.00000 1.85921 A40 1.89730 -0.00002 -0.00009 0.00003 -0.00007 1.89723 A41 1.89019 -0.00004 0.00006 -0.00002 0.00004 1.89023 A42 1.89718 -0.00002 -0.00012 0.00003 -0.00008 1.89710 A43 1.89011 -0.00004 0.00008 -0.00003 0.00005 1.89016 A44 2.02320 0.00002 -0.00002 0.00007 0.00005 2.02325 D1 -2.94422 0.00003 -0.00001 0.00017 0.00016 -2.94405 D2 0.55754 0.00003 0.00013 -0.00006 0.00007 0.55761 D3 0.00569 0.00001 -0.00004 0.00008 0.00004 0.00573 D4 -2.77574 0.00001 0.00009 -0.00015 -0.00006 -2.77579 D5 -0.00078 0.00000 -0.00005 0.00013 0.00007 -0.00071 D6 2.95524 -0.00002 -0.00001 -0.00010 -0.00010 2.95513 D7 -2.95624 0.00002 -0.00005 0.00024 0.00019 -2.95606 D8 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D9 -0.53279 -0.00004 -0.00011 0.00002 -0.00009 -0.53288 D10 1.58027 0.00007 -0.00010 0.00013 0.00003 1.58030 D11 -2.70125 0.00004 -0.00034 -0.00017 -0.00051 -2.70176 D12 2.94655 -0.00004 0.00002 -0.00020 -0.00018 2.94637 D13 -1.22358 0.00006 0.00004 -0.00010 -0.00005 -1.22363 D14 0.77809 0.00003 -0.00021 -0.00039 -0.00060 0.77749 D15 2.94247 -0.00002 -0.00004 -0.00010 -0.00013 2.94234 D16 -0.00800 -0.00001 -0.00005 0.00011 0.00006 -0.00794 D17 -0.55512 -0.00003 -0.00004 -0.00017 -0.00021 -0.55533 D18 2.77760 -0.00001 -0.00005 0.00004 -0.00002 2.77758 D19 -1.58487 -0.00006 0.00008 0.00001 0.00009 -1.58478 D20 2.69663 -0.00002 0.00036 0.00031 0.00067 2.69730 D21 0.52843 0.00004 0.00009 0.00011 0.00020 0.52863 D22 1.22286 -0.00006 0.00007 -0.00005 0.00002 1.22288 D23 -0.77883 -0.00002 0.00035 0.00025 0.00060 -0.77823 D24 -2.94702 0.00004 0.00007 0.00005 0.00012 -2.94690 D25 -0.75435 -0.00109 -0.00017 -0.00019 -0.00036 -0.75471 D26 -2.77665 -0.00080 -0.00018 0.00015 -0.00003 -2.77667 D27 1.44003 -0.00085 0.00000 -0.00008 -0.00008 1.43995 D28 0.00250 -0.00001 0.00000 -0.00004 -0.00004 0.00246 D29 -2.09139 0.00039 -0.00013 0.00011 -0.00002 -2.09140 D30 2.16595 0.00067 0.00017 0.00016 0.00033 2.16628 D31 2.09679 -0.00040 0.00011 -0.00020 -0.00009 2.09670 D32 0.00290 0.00000 -0.00002 -0.00005 -0.00007 0.00283 D33 -2.02295 0.00028 0.00028 -0.00001 0.00028 -2.02267 D34 -2.16059 -0.00068 -0.00023 -0.00020 -0.00044 -2.16102 D35 2.02871 -0.00028 -0.00036 -0.00006 -0.00042 2.02830 D36 0.00286 -0.00001 -0.00006 -0.00001 -0.00007 0.00279 D37 0.03812 -0.00035 0.00018 0.00017 0.00034 0.03846 D38 -1.83047 -0.00017 0.00026 0.00010 0.00037 -1.83010 D39 0.75117 0.00112 0.00012 0.00014 0.00026 0.75143 D40 -1.44344 0.00087 -0.00001 0.00002 0.00001 -1.44342 D41 2.77324 0.00082 0.00014 -0.00018 -0.00003 2.77320 D42 -0.03650 0.00038 -0.00006 -0.00013 -0.00019 -0.03670 D43 1.83212 0.00018 -0.00015 -0.00007 -0.00022 1.83190 D44 0.00581 0.00000 0.00004 -0.00005 -0.00001 0.00580 D45 2.66307 0.00025 0.00017 -0.00007 0.00010 2.66317 D46 -2.65818 -0.00024 -0.00018 0.00001 -0.00017 -2.65835 D47 -0.00092 0.00001 -0.00005 -0.00002 -0.00006 -0.00098 D48 1.94053 0.00034 0.00026 0.00007 0.00033 1.94085 D49 -2.79229 0.00001 0.00017 -0.00007 0.00011 -2.79219 D50 -1.56274 0.00056 0.00022 0.00003 0.00025 -1.56249 D51 -0.01238 0.00023 0.00014 -0.00011 0.00003 -0.01235 D52 1.56269 -0.00057 -0.00021 -0.00005 -0.00026 1.56243 D53 0.01383 -0.00024 -0.00006 0.00013 0.00007 0.01391 D54 -1.94589 -0.00034 -0.00032 -0.00005 -0.00038 -1.94627 D55 2.78844 -0.00001 -0.00017 0.00012 -0.00005 2.78839 D56 -1.60028 -0.00041 -0.00048 -0.00047 -0.00094 -1.60123 D57 0.44126 -0.00039 -0.00060 -0.00046 -0.00107 0.44019 D58 2.65316 -0.00040 -0.00065 -0.00038 -0.00103 2.65214 D59 -0.02090 0.00037 0.00014 -0.00019 -0.00005 -0.02096 D60 2.02064 0.00039 0.00001 -0.00019 -0.00018 2.02046 D61 -2.05064 0.00038 -0.00004 -0.00010 -0.00013 -2.05078 D62 1.60047 0.00040 0.00047 0.00049 0.00097 1.60143 D63 -0.44116 0.00038 0.00059 0.00049 0.00108 -0.44007 D64 -2.65293 0.00040 0.00063 0.00040 0.00104 -2.65189 D65 0.02037 -0.00037 -0.00017 0.00018 0.00002 0.02038 D66 -2.02125 -0.00039 -0.00005 0.00018 0.00013 -2.02112 D67 2.05016 -0.00037 0.00000 0.00009 0.00009 2.05025 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003728 0.001800 NO RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-2.442161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283884 0.715341 0.088559 2 6 0 0.083251 1.363765 -0.046761 3 6 0 0.083907 -1.362004 -0.047720 4 6 0 1.284050 -0.713156 0.087584 5 1 0 2.230395 1.241992 0.019087 6 1 0 0.038823 2.436970 -0.235269 7 1 0 0.039908 -2.434620 -0.239179 8 1 0 2.230807 -1.239345 0.017177 9 6 0 -1.191576 -0.769921 0.492011 10 1 0 -1.320895 -1.142260 1.530439 11 1 0 -2.060817 -1.158515 -0.076089 12 6 0 -1.191286 0.770437 0.494365 13 1 0 -1.317527 1.139621 1.534310 14 1 0 -2.061903 1.161097 -0.070079 15 6 0 -0.248158 -0.683812 -2.115455 16 1 0 0.490214 -1.430683 -2.328964 17 6 0 -0.247444 0.696054 -2.111861 18 1 0 0.491534 1.442370 -2.326077 19 8 0 -1.551220 1.172144 -2.374298 20 8 0 -1.552153 -1.157671 -2.378977 21 6 0 -2.407428 0.007962 -2.530622 22 1 0 -3.150343 0.006569 -1.723065 23 1 0 -2.809268 0.010151 -3.552650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371235 0.000000 3 C 2.402890 2.725770 0.000000 4 C 1.428496 2.402825 1.371005 0.000000 5 H 1.085390 2.151603 3.375303 2.173215 0.000000 6 H 2.149197 1.090540 3.803868 3.402663 2.509115 7 H 3.402520 3.803503 1.090457 2.148977 4.287471 8 H 2.173144 3.375243 2.151379 1.085441 2.481338 9 C 2.914906 2.543241 1.506230 2.509084 3.997666 10 H 3.509213 3.277094 2.124228 3.008604 4.536574 11 H 3.837378 3.310557 2.154543 3.378353 4.917926 12 C 2.508821 1.506419 2.543085 2.914413 3.486567 13 H 3.006252 2.124195 3.274900 3.506279 3.859291 14 H 3.379077 2.154833 3.312257 3.838370 4.293987 15 C 3.026956 2.929488 2.201304 2.683636 3.795816 16 H 3.328625 3.630841 2.318162 2.642863 3.960399 17 C 2.680893 2.195412 2.933611 3.028020 3.313409 18 H 2.643266 2.316928 3.636149 3.331686 2.926360 19 O 3.783140 2.850551 3.809004 4.201663 4.475911 20 O 4.200001 3.804131 2.855381 3.784912 5.081020 21 C 4.581079 3.769781 3.774700 4.582796 5.434451 22 H 4.842181 3.886915 3.891035 4.843583 5.789103 23 H 5.523548 4.742382 4.747399 5.525371 6.298646 6 7 8 9 10 6 H 0.000000 7 H 4.871592 0.000000 8 H 4.287635 2.508872 0.000000 9 C 3.510978 2.195999 3.486908 0.000000 10 H 4.216331 2.579444 3.861862 1.110717 0.000000 11 H 4.166694 2.463349 4.293398 1.108749 1.768808 12 C 2.196102 3.510885 3.997205 1.540360 2.179141 13 H 2.579575 4.214628 4.533414 2.179129 2.281886 14 H 2.463370 4.168379 4.919054 2.191403 2.901069 15 C 3.654687 2.582387 3.316926 2.774227 3.827987 16 H 4.421091 2.361750 2.927567 3.350063 4.272973 17 C 2.575720 3.659320 3.797407 3.133786 4.218773 18 H 2.359163 4.426077 3.963269 3.958372 4.983766 19 O 2.950163 4.483209 5.083124 3.480903 4.544941 20 O 4.477513 2.957024 4.478728 2.919407 3.916280 21 C 4.141602 4.148056 5.436936 3.349583 4.358415 22 H 4.276817 4.282409 5.791159 3.057167 3.905378 23 H 5.000608 5.007374 6.301369 4.425463 5.420433 11 12 13 14 15 11 H 0.000000 12 C 2.191429 0.000000 13 H 2.902981 1.110729 0.000000 14 H 2.319620 1.108687 1.768791 0.000000 15 C 2.769493 3.132969 4.217730 3.298019 0.000000 16 H 3.414276 3.955194 4.979887 4.281727 1.071725 17 C 3.297289 2.772866 3.825754 2.770813 1.379871 18 H 4.282703 3.352352 4.273984 3.418872 2.261008 19 O 3.312616 2.918929 3.915723 2.360158 2.282442 20 O 2.358396 3.479069 4.543833 3.311728 1.412228 21 C 2.739624 3.348271 4.358005 2.739230 2.305073 22 H 2.292819 3.055879 3.905575 2.291288 3.008867 23 H 3.743318 4.424277 5.420162 3.743198 3.017681 16 17 18 19 20 16 H 0.000000 17 C 2.261478 0.000000 18 H 2.873055 1.071898 0.000000 19 O 3.308204 1.412574 2.061114 0.000000 20 O 2.061141 2.282523 3.307517 2.329820 0.000000 21 C 3.241404 2.305290 3.240887 1.453565 1.453682 22 H 3.960615 3.008883 3.960861 2.083235 2.083240 23 H 3.802630 3.018158 3.801450 2.078804 2.078859 21 22 23 21 C 0.000000 22 H 1.097303 0.000000 23 H 1.098190 1.861109 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 2.022183 0.718590 -0.697933 2 6 0 1.126596 1.362906 0.116358 3 6 0 1.133573 -1.362847 0.109454 4 6 0 2.025367 -0.709898 -0.701728 5 1 0 2.593080 1.248368 -1.453897 6 1 0 0.952770 2.435841 0.027639 7 1 0 0.963531 -2.435719 0.013918 8 1 0 2.598529 -1.232954 -1.460726 9 6 0 0.696011 -0.774715 1.425269 10 1 0 1.391995 -1.146857 2.206812 11 1 0 -0.303369 -1.166563 1.702792 12 6 0 0.693866 0.765637 1.429869 13 1 0 1.391045 1.135024 2.211672 14 1 0 -0.305751 1.153035 1.712491 15 6 0 -0.641108 -0.687020 -1.003878 16 1 0 -0.312381 -1.431541 -1.701174 17 6 0 -0.641613 0.692842 -0.999118 18 1 0 -0.316997 1.441501 -1.694171 19 8 0 -1.700314 1.164402 -0.191560 20 8 0 -1.698237 -1.165406 -0.198884 21 6 0 -2.379603 -0.002737 0.346216 22 1 0 -2.262942 -0.006132 1.437295 23 1 0 -3.412733 -0.002512 -0.026158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006376 1.0919341 1.0151646 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 383.1471018374 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 -0.000017 0.000119 -0.000003 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) = -0.772949042329E-02 A.U. after 11 cycles NFock= 10 Conv=0.24D-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 0.000019886 -0.000023248 0.000001943 2 6 0.002854156 0.005772168 0.017765900 3 6 0.002832700 -0.005795753 0.017571969 4 6 0.000026306 0.000026769 -0.000003030 5 1 -0.000007407 0.000006017 0.000004043 6 1 -0.000000875 -0.000007537 0.000003557 7 1 -0.000000985 0.000006903 0.000000080 8 1 -0.000006890 -0.000006090 0.000004332 9 6 -0.000006608 0.000072356 -0.000046979 10 1 -0.000004533 -0.000014890 0.000006476 11 1 -0.000026842 0.000000703 0.000023788 12 6 -0.000000452 -0.000071718 -0.000045930 13 1 -0.000005021 0.000015704 0.000005104 14 1 -0.000023557 -0.000000020 0.000015934 15 6 -0.002779572 0.005841551 -0.017568271 16 1 -0.000017273 -0.000016755 -0.000000205 17 6 -0.002801183 -0.005824640 -0.017773566 18 1 -0.000017807 0.000017836 0.000001353 19 8 -0.000034806 0.000005836 0.000011279 20 8 -0.000034008 -0.000006067 0.000006044 21 6 0.000029288 0.000001371 0.000003131 22 1 -0.000001080 -0.000000179 0.000014634 23 1 0.000006561 -0.000000318 -0.000001587 ------------------------------------------------------------------- Cartesian Forces: Max 0.017773566 RMS 0.004529568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017819875 RMS 0.002199195 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 9 10 11 12 13 14 15 16 17 18 DE= -3.73D-07 DEPred=-2.44D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 4.62D-03 DXMaxT set to 1.85D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00335 0.00921 0.01372 0.01621 0.01886 Eigenvalues --- 0.02055 0.02129 0.02286 0.02389 0.02496 Eigenvalues --- 0.02681 0.02894 0.03284 0.03830 0.03909 Eigenvalues --- 0.04938 0.05235 0.06098 0.06907 0.06979 Eigenvalues --- 0.07457 0.07525 0.08546 0.09087 0.10979 Eigenvalues --- 0.11679 0.13805 0.14105 0.14309 0.15028 Eigenvalues --- 0.15121 0.15686 0.16152 0.18805 0.19229 Eigenvalues --- 0.20081 0.20647 0.22319 0.25369 0.29137 Eigenvalues --- 0.30422 0.32906 0.33026 0.33707 0.33796 Eigenvalues --- 0.34276 0.34864 0.34974 0.35098 0.35254 Eigenvalues --- 0.35669 0.36209 0.36228 0.37686 0.39388 Eigenvalues --- 0.44514 0.45175 0.47140 0.52389 0.57081 Eigenvalues --- 0.624061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.11435672D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31640 -0.29201 -0.11123 0.09404 -0.00720 Iteration 1 RMS(Cart)= 0.00022338 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59126 0.00005 0.00003 0.00002 0.00005 2.59131 R2 2.69947 0.00006 -0.00001 0.00001 0.00000 2.69947 R3 2.05109 0.00000 -0.00004 0.00001 -0.00002 2.05107 R4 2.06082 -0.00001 0.00002 -0.00003 -0.00001 2.06081 R5 2.84672 -0.00011 0.00001 0.00005 0.00006 2.84678 R6 4.14873 0.01782 0.00000 0.00000 0.00000 4.14873 R7 2.59082 0.00006 0.00002 0.00004 0.00006 2.59088 R8 2.06067 -0.00001 0.00002 -0.00002 0.00000 2.06066 R9 2.84636 -0.00009 0.00001 0.00008 0.00009 2.84645 R10 4.15986 0.01769 0.00000 0.00000 0.00000 4.15986 R11 2.05119 0.00000 -0.00004 0.00002 -0.00002 2.05117 R12 2.09895 0.00001 0.00003 0.00003 0.00006 2.09901 R13 2.09523 0.00054 -0.00002 0.00003 0.00001 2.09524 R14 2.91086 -0.00003 -0.00008 -0.00014 -0.00022 2.91064 R15 4.45672 0.00090 -0.00024 -0.00027 -0.00051 4.45621 R16 2.09897 0.00001 0.00002 0.00003 0.00005 2.09903 R17 2.09511 0.00054 -0.00002 0.00003 0.00001 2.09513 R18 4.46005 0.00092 -0.00027 -0.00030 -0.00057 4.45948 R19 2.02527 0.00000 -0.00001 0.00000 -0.00001 2.02525 R20 2.60758 -0.00020 0.00003 -0.00006 -0.00003 2.60755 R21 2.66872 -0.00024 -0.00004 0.00006 0.00002 2.66875 R22 2.02559 0.00000 -0.00001 0.00000 -0.00001 2.02558 R23 2.66938 -0.00024 -0.00004 0.00006 0.00002 2.66940 R24 2.74684 0.00004 -0.00003 -0.00001 -0.00004 2.74680 R25 2.74706 0.00004 -0.00003 -0.00001 -0.00004 2.74702 R26 2.07360 0.00001 0.00008 -0.00001 0.00007 2.07367 R27 2.07528 0.00000 -0.00004 0.00001 -0.00002 2.07525 A1 2.06339 0.00000 -0.00003 0.00002 -0.00001 2.06337 A2 2.12679 -0.00001 0.00003 -0.00006 -0.00003 2.12676 A3 2.07724 0.00000 0.00001 0.00006 0.00006 2.07731 A4 2.11541 0.00005 -0.00001 0.00001 0.00000 2.11541 A5 2.11660 -0.00007 -0.00001 0.00001 -0.00001 2.11660 A6 1.99899 0.00003 -0.00002 0.00000 -0.00002 1.99897 A7 2.11551 0.00005 -0.00001 0.00003 0.00001 2.11552 A8 2.11750 -0.00008 -0.00002 0.00001 0.00000 2.11749 A9 1.99918 0.00003 -0.00002 0.00002 0.00000 1.99918 A10 2.06375 0.00001 -0.00003 0.00001 -0.00002 2.06374 A11 2.07706 0.00000 0.00001 0.00006 0.00007 2.07713 A12 2.12669 -0.00001 0.00002 -0.00005 -0.00002 2.12667 A13 1.87741 -0.00051 -0.00007 -0.00002 -0.00010 1.87731 A14 1.92038 0.00080 0.00008 0.00012 0.00020 1.92059 A15 1.97521 0.00004 -0.00001 0.00003 0.00003 1.97523 A16 1.84446 -0.00013 -0.00025 -0.00003 -0.00028 1.84419 A17 1.91115 0.00033 0.00012 -0.00006 0.00006 1.91121 A18 1.92987 -0.00055 0.00011 -0.00005 0.00006 1.92993 A19 1.90827 0.00316 -0.00022 -0.00010 -0.00032 1.90794 A20 1.97521 0.00006 -0.00001 0.00004 0.00003 1.97524 A21 1.87713 -0.00053 -0.00006 -0.00003 -0.00010 1.87704 A22 1.92062 0.00080 0.00008 0.00011 0.00018 1.92080 A23 1.91112 0.00033 0.00012 -0.00005 0.00007 1.91118 A24 1.92990 -0.00056 0.00010 -0.00003 0.00007 1.92997 A25 1.84450 -0.00011 -0.00025 -0.00004 -0.00028 1.84422 A26 1.90581 0.00316 -0.00021 -0.00007 -0.00029 1.90552 A27 2.34207 0.00010 -0.00005 0.00014 0.00009 2.34216 A28 1.94459 -0.00011 0.00003 -0.00007 -0.00004 1.94455 A29 1.91400 0.00011 -0.00001 0.00001 0.00000 1.91400 A30 2.34073 0.00010 -0.00004 0.00015 0.00011 2.34084 A31 1.91354 0.00012 -0.00001 0.00001 0.00000 1.91354 A32 1.94391 -0.00012 0.00002 -0.00007 -0.00004 1.94387 A33 1.58755 0.00088 0.00028 0.00011 0.00040 1.58794 A34 1.54459 -0.00057 -0.00012 -0.00010 -0.00021 1.54437 A35 1.86891 -0.00017 0.00000 -0.00001 -0.00002 1.86889 A36 1.58786 0.00088 0.00028 0.00012 0.00040 1.58826 A37 1.54605 -0.00057 -0.00009 -0.00007 -0.00016 1.54589 A38 1.86886 -0.00016 0.00000 -0.00001 -0.00002 1.86885 A39 1.85921 0.00010 0.00002 0.00001 0.00003 1.85924 A40 1.89723 -0.00002 -0.00002 -0.00002 -0.00005 1.89719 A41 1.89023 -0.00003 0.00002 -0.00001 0.00001 1.89024 A42 1.89710 -0.00002 -0.00003 -0.00003 -0.00006 1.89705 A43 1.89016 -0.00003 0.00002 -0.00001 0.00001 1.89017 A44 2.02325 0.00002 0.00000 0.00006 0.00005 2.02331 D1 -2.94405 0.00003 -0.00006 -0.00001 -0.00008 -2.94413 D2 0.55761 0.00002 0.00009 -0.00008 0.00001 0.55763 D3 0.00573 0.00001 -0.00002 0.00007 0.00004 0.00577 D4 -2.77579 0.00001 0.00013 0.00000 0.00013 -2.77566 D5 -0.00071 0.00000 0.00002 -0.00008 -0.00006 -0.00077 D6 2.95513 -0.00002 0.00005 0.00004 0.00009 2.95522 D7 -2.95606 0.00001 -0.00002 -0.00014 -0.00017 -2.95623 D8 -0.00022 0.00000 0.00001 -0.00002 -0.00001 -0.00023 D9 -0.53288 -0.00003 -0.00009 0.00011 0.00002 -0.53286 D10 1.58030 0.00006 0.00001 0.00005 0.00006 1.58036 D11 -2.70176 0.00005 -0.00028 0.00005 -0.00023 -2.70200 D12 2.94637 -0.00004 0.00005 0.00005 0.00010 2.94647 D13 -1.22363 0.00005 0.00015 -0.00001 0.00014 -1.22350 D14 0.77749 0.00004 -0.00014 -0.00002 -0.00015 0.77733 D15 2.94234 -0.00002 0.00007 -0.00003 0.00004 2.94237 D16 -0.00794 -0.00001 0.00004 -0.00017 -0.00013 -0.00807 D17 -0.55533 -0.00002 -0.00012 0.00020 0.00007 -0.55525 D18 2.77758 -0.00001 -0.00015 0.00005 -0.00010 2.77748 D19 -1.58478 -0.00005 0.00003 -0.00007 -0.00004 -1.58482 D20 2.69730 -0.00004 0.00032 -0.00009 0.00023 2.69753 D21 0.52863 0.00004 0.00012 -0.00013 -0.00002 0.52861 D22 1.22288 -0.00005 -0.00015 0.00015 0.00000 1.22287 D23 -0.77823 -0.00003 0.00014 0.00013 0.00027 -0.77796 D24 -2.94690 0.00004 -0.00006 0.00008 0.00002 -2.94688 D25 -0.75471 -0.00108 -0.00013 -0.00001 -0.00014 -0.75485 D26 -2.77667 -0.00081 0.00005 -0.00003 0.00002 -2.77665 D27 1.43995 -0.00084 0.00000 0.00008 0.00008 1.44003 D28 0.00246 -0.00001 -0.00001 -0.00001 -0.00002 0.00244 D29 -2.09140 0.00039 -0.00001 0.00004 0.00003 -2.09137 D30 2.16628 0.00065 0.00016 0.00013 0.00030 2.16657 D31 2.09670 -0.00040 -0.00002 -0.00006 -0.00009 2.09661 D32 0.00283 0.00000 -0.00002 -0.00001 -0.00003 0.00280 D33 -2.02267 0.00026 0.00015 0.00008 0.00023 -2.02244 D34 -2.16102 -0.00067 -0.00019 -0.00016 -0.00035 -2.16137 D35 2.02830 -0.00027 -0.00019 -0.00011 -0.00030 2.02800 D36 0.00279 -0.00001 -0.00002 -0.00001 -0.00003 0.00276 D37 0.03846 -0.00036 0.00013 -0.00009 0.00004 0.03850 D38 -1.83010 -0.00018 0.00014 -0.00007 0.00007 -1.83003 D39 0.75143 0.00112 0.00010 0.00000 0.00010 0.75153 D40 -1.44342 0.00086 -0.00001 -0.00011 -0.00012 -1.44354 D41 2.77320 0.00083 -0.00007 0.00000 -0.00007 2.77313 D42 -0.03670 0.00038 -0.00008 0.00007 0.00000 -0.03670 D43 1.83190 0.00019 -0.00009 0.00006 -0.00003 1.83187 D44 0.00580 0.00000 -0.00001 -0.00002 -0.00003 0.00577 D45 2.66317 0.00025 -0.00008 0.00020 0.00012 2.66329 D46 -2.65835 -0.00025 0.00005 -0.00019 -0.00014 -2.65850 D47 -0.00098 0.00001 -0.00002 0.00002 0.00001 -0.00098 D48 1.94085 0.00032 0.00013 -0.00014 -0.00002 1.94083 D49 -2.79219 -0.00001 0.00012 -0.00018 -0.00006 -2.79225 D50 -1.56249 0.00056 0.00006 0.00004 0.00011 -1.56239 D51 -0.01235 0.00023 0.00006 0.00001 0.00006 -0.01229 D52 1.56243 -0.00056 -0.00006 -0.00011 -0.00017 1.56226 D53 0.01391 -0.00024 -0.00002 -0.00005 -0.00007 0.01384 D54 -1.94627 -0.00032 -0.00013 0.00011 -0.00001 -1.94628 D55 2.78839 0.00000 -0.00009 0.00018 0.00009 2.78848 D56 -1.60123 -0.00038 -0.00020 -0.00004 -0.00025 -1.60148 D57 0.44019 -0.00037 -0.00024 -0.00008 -0.00032 0.43987 D58 2.65214 -0.00039 -0.00025 -0.00003 -0.00028 2.65186 D59 -0.02096 0.00037 0.00006 0.00005 0.00010 -0.02085 D60 2.02046 0.00038 0.00002 0.00001 0.00003 2.02049 D61 -2.05078 0.00037 0.00001 0.00006 0.00007 -2.05071 D62 1.60143 0.00038 0.00020 0.00007 0.00027 1.60170 D63 -0.44007 0.00037 0.00023 0.00010 0.00034 -0.43974 D64 -2.65189 0.00038 0.00024 0.00006 0.00030 -2.65159 D65 0.02038 -0.00036 -0.00007 -0.00003 -0.00010 0.02028 D66 -2.02112 -0.00038 -0.00003 0.00000 -0.00003 -2.02115 D67 2.05025 -0.00036 -0.00002 -0.00004 -0.00007 2.05018 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-5.880787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3712 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4285 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5064 -DE/DX = -0.0001 ! ! R6 R(2,17) 2.1954 -DE/DX = 0.0178 ! ! R7 R(3,4) 1.371 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5062 -DE/DX = -0.0001 ! ! R10 R(3,15) 2.2013 -DE/DX = 0.0177 ! ! R11 R(4,8) 1.0854 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1107 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1087 -DE/DX = 0.0005 ! ! R14 R(9,12) 1.5404 -DE/DX = 0.0 ! ! R15 R(11,20) 2.3584 -DE/DX = 0.0009 ! ! R16 R(12,13) 1.1107 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1087 -DE/DX = 0.0005 ! ! R18 R(14,19) 2.3602 -DE/DX = 0.0009 ! ! R19 R(15,16) 1.0717 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3799 -DE/DX = -0.0002 ! ! R21 R(15,20) 1.4122 -DE/DX = -0.0002 ! ! R22 R(17,18) 1.0719 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4126 -DE/DX = -0.0002 ! ! R24 R(19,21) 1.4536 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4537 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0973 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2234 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.856 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.0173 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.2041 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.2724 -DE/DX = -0.0001 ! ! A6 A(6,2,12) 114.5338 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2096 -DE/DX = 0.0 ! ! A8 A(4,3,9) 121.3237 -DE/DX = -0.0001 ! ! A9 A(7,3,9) 114.5448 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.2442 -DE/DX = 0.0 ! ! A11 A(1,4,8) 119.0069 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.8504 -DE/DX = 0.0 ! ! A13 A(3,9,10) 107.5676 -DE/DX = -0.0005 ! ! A14 A(3,9,11) 110.0299 -DE/DX = 0.0008 ! ! A15 A(3,9,12) 113.171 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.68 -DE/DX = -0.0001 ! ! A17 A(10,9,12) 109.5006 -DE/DX = 0.0003 ! ! A18 A(11,9,12) 110.5736 -DE/DX = -0.0005 ! ! A19 A(9,11,20) 109.3357 -DE/DX = 0.0032 ! ! A20 A(2,12,9) 113.171 -DE/DX = 0.0001 ! ! A21 A(2,12,13) 107.5519 -DE/DX = -0.0005 ! ! A22 A(2,12,14) 110.0433 -DE/DX = 0.0008 ! ! A23 A(9,12,13) 109.4989 -DE/DX = 0.0003 ! ! A24 A(9,12,14) 110.5752 -DE/DX = -0.0006 ! ! A25 A(13,12,14) 105.6819 -DE/DX = -0.0001 ! ! A26 A(12,14,19) 109.1946 -DE/DX = 0.0032 ! ! A27 A(16,15,17) 134.1905 -DE/DX = 0.0001 ! ! A28 A(16,15,20) 111.4166 -DE/DX = -0.0001 ! ! A29 A(17,15,20) 109.6639 -DE/DX = 0.0001 ! ! A30 A(15,17,18) 134.1142 -DE/DX = 0.0001 ! ! A31 A(15,17,19) 109.6379 -DE/DX = 0.0001 ! ! A32 A(18,17,19) 111.3779 -DE/DX = -0.0001 ! ! A33 A(14,19,17) 90.9598 -DE/DX = 0.0009 ! ! A34 A(14,19,21) 88.4983 -DE/DX = -0.0006 ! ! A35 A(17,19,21) 107.0804 -DE/DX = -0.0002 ! ! A36 A(11,20,15) 90.9778 -DE/DX = 0.0009 ! ! A37 A(11,20,21) 88.5819 -DE/DX = -0.0006 ! ! A38 A(15,20,21) 107.078 -DE/DX = -0.0002 ! ! A39 A(19,21,20) 106.5249 -DE/DX = 0.0001 ! ! A40 A(19,21,22) 108.7035 -DE/DX = 0.0 ! ! A41 A(19,21,23) 108.3021 -DE/DX = 0.0 ! ! A42 A(20,21,22) 108.6959 -DE/DX = 0.0 ! ! A43 A(20,21,23) 108.2984 -DE/DX = 0.0 ! ! A44 A(22,21,23) 115.9238 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -168.6817 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 31.9489 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.3282 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -159.0412 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0406 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 169.3165 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -169.3697 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.0125 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -30.5316 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 90.5447 -DE/DX = 0.0001 ! ! D11 D(1,2,12,14) -154.7996 -DE/DX = 0.0001 ! ! D12 D(6,2,12,9) 168.8147 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -70.109 -DE/DX = 0.0001 ! ! D14 D(6,2,12,14) 44.5467 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 168.5835 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.4549 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) -31.8179 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) 159.1437 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -90.8012 -DE/DX = -0.0001 ! ! D20 D(4,3,9,11) 154.5437 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) 30.2881 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 70.0658 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) -44.5894 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) -168.8449 -DE/DX = 0.0 ! ! D25 D(3,9,11,20) -43.2416 -DE/DX = -0.0011 ! ! D26 D(10,9,11,20) -159.0916 -DE/DX = -0.0008 ! ! D27 D(12,9,11,20) 82.5032 -DE/DX = -0.0008 ! ! D28 D(3,9,12,2) 0.141 -DE/DX = 0.0 ! ! D29 D(3,9,12,13) -119.8287 -DE/DX = 0.0004 ! ! D30 D(3,9,12,14) 124.1185 -DE/DX = 0.0007 ! ! D31 D(10,9,12,2) 120.1319 -DE/DX = -0.0004 ! ! D32 D(10,9,12,13) 0.1622 -DE/DX = 0.0 ! ! D33 D(10,9,12,14) -115.8907 -DE/DX = 0.0003 ! ! D34 D(11,9,12,2) -123.8175 -DE/DX = -0.0007 ! ! D35 D(11,9,12,13) 116.2128 -DE/DX = -0.0003 ! ! D36 D(11,9,12,14) 0.1599 -DE/DX = 0.0 ! ! D37 D(9,11,20,15) 2.2036 -DE/DX = -0.0004 ! ! D38 D(9,11,20,21) -104.857 -DE/DX = -0.0002 ! ! D39 D(2,12,14,19) 43.0537 -DE/DX = 0.0011 ! ! D40 D(9,12,14,19) -82.702 -DE/DX = 0.0009 ! ! D41 D(13,12,14,19) 158.8929 -DE/DX = 0.0008 ! ! D42 D(12,14,19,17) -2.1025 -DE/DX = 0.0004 ! ! D43 D(12,14,19,21) 104.9601 -DE/DX = 0.0002 ! ! D44 D(16,15,17,18) 0.3324 -DE/DX = 0.0 ! ! D45 D(16,15,17,19) 152.5884 -DE/DX = 0.0003 ! ! D46 D(20,15,17,18) -152.3124 -DE/DX = -0.0002 ! ! D47 D(20,15,17,19) -0.0564 -DE/DX = 0.0 ! ! D48 D(16,15,20,11) 111.2027 -DE/DX = 0.0003 ! ! D49 D(16,15,20,21) -159.9805 -DE/DX = 0.0 ! ! D50 D(17,15,20,11) -89.5243 -DE/DX = 0.0006 ! ! D51 D(17,15,20,21) -0.7075 -DE/DX = 0.0002 ! ! D52 D(15,17,19,14) 89.5206 -DE/DX = -0.0006 ! ! D53 D(15,17,19,21) 0.7968 -DE/DX = -0.0002 ! ! D54 D(18,17,19,14) -111.5132 -DE/DX = -0.0003 ! ! D55 D(18,17,19,21) 159.7631 -DE/DX = 0.0 ! ! D56 D(14,19,21,20) -91.7437 -DE/DX = -0.0004 ! ! D57 D(14,19,21,22) 25.221 -DE/DX = -0.0004 ! ! D58 D(14,19,21,23) 151.9563 -DE/DX = -0.0004 ! ! D59 D(17,19,21,20) -1.2008 -DE/DX = 0.0004 ! ! D60 D(17,19,21,22) 115.7638 -DE/DX = 0.0004 ! ! D61 D(17,19,21,23) -117.5009 -DE/DX = 0.0004 ! ! D62 D(11,20,21,19) 91.7553 -DE/DX = 0.0004 ! ! D63 D(11,20,21,22) -25.2144 -DE/DX = 0.0004 ! ! D64 D(11,20,21,23) -151.9421 -DE/DX = 0.0004 ! ! D65 D(15,20,21,19) 1.1679 -DE/DX = -0.0004 ! ! D66 D(15,20,21,22) -115.8018 -DE/DX = -0.0004 ! ! D67 D(15,20,21,23) 117.4704 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283884 0.715341 0.088559 2 6 0 0.083251 1.363765 -0.046761 3 6 0 0.083907 -1.362004 -0.047720 4 6 0 1.284050 -0.713156 0.087584 5 1 0 2.230395 1.241992 0.019087 6 1 0 0.038823 2.436970 -0.235269 7 1 0 0.039908 -2.434620 -0.239179 8 1 0 2.230807 -1.239345 0.017177 9 6 0 -1.191576 -0.769921 0.492011 10 1 0 -1.320895 -1.142260 1.530439 11 1 0 -2.060817 -1.158515 -0.076089 12 6 0 -1.191286 0.770437 0.494365 13 1 0 -1.317527 1.139621 1.534310 14 1 0 -2.061903 1.161097 -0.070079 15 6 0 -0.248158 -0.683812 -2.115455 16 1 0 0.490214 -1.430683 -2.328964 17 6 0 -0.247444 0.696054 -2.111861 18 1 0 0.491534 1.442370 -2.326077 19 8 0 -1.551220 1.172144 -2.374298 20 8 0 -1.552153 -1.157671 -2.378977 21 6 0 -2.407428 0.007962 -2.530622 22 1 0 -3.150343 0.006569 -1.723065 23 1 0 -2.809268 0.010151 -3.552650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371235 0.000000 3 C 2.402890 2.725770 0.000000 4 C 1.428496 2.402825 1.371005 0.000000 5 H 1.085390 2.151603 3.375303 2.173215 0.000000 6 H 2.149197 1.090540 3.803868 3.402663 2.509115 7 H 3.402520 3.803503 1.090457 2.148977 4.287471 8 H 2.173144 3.375243 2.151379 1.085441 2.481338 9 C 2.914906 2.543241 1.506230 2.509084 3.997666 10 H 3.509213 3.277094 2.124228 3.008604 4.536574 11 H 3.837378 3.310557 2.154543 3.378353 4.917926 12 C 2.508821 1.506419 2.543085 2.914413 3.486567 13 H 3.006252 2.124195 3.274900 3.506279 3.859291 14 H 3.379077 2.154833 3.312257 3.838370 4.293987 15 C 3.026956 2.929488 2.201304 2.683636 3.795816 16 H 3.328625 3.630841 2.318162 2.642863 3.960399 17 C 2.680893 2.195412 2.933611 3.028020 3.313409 18 H 2.643266 2.316928 3.636149 3.331686 2.926360 19 O 3.783140 2.850551 3.809004 4.201663 4.475911 20 O 4.200001 3.804131 2.855381 3.784912 5.081020 21 C 4.581079 3.769781 3.774700 4.582796 5.434451 22 H 4.842181 3.886915 3.891035 4.843583 5.789103 23 H 5.523548 4.742382 4.747399 5.525371 6.298646 6 7 8 9 10 6 H 0.000000 7 H 4.871592 0.000000 8 H 4.287635 2.508872 0.000000 9 C 3.510978 2.195999 3.486908 0.000000 10 H 4.216331 2.579444 3.861862 1.110717 0.000000 11 H 4.166694 2.463349 4.293398 1.108749 1.768808 12 C 2.196102 3.510885 3.997205 1.540360 2.179141 13 H 2.579575 4.214628 4.533414 2.179129 2.281886 14 H 2.463370 4.168379 4.919054 2.191403 2.901069 15 C 3.654687 2.582387 3.316926 2.774227 3.827987 16 H 4.421091 2.361750 2.927567 3.350063 4.272973 17 C 2.575720 3.659320 3.797407 3.133786 4.218773 18 H 2.359163 4.426077 3.963269 3.958372 4.983766 19 O 2.950163 4.483209 5.083124 3.480903 4.544941 20 O 4.477513 2.957024 4.478728 2.919407 3.916280 21 C 4.141602 4.148056 5.436936 3.349583 4.358415 22 H 4.276817 4.282409 5.791159 3.057167 3.905378 23 H 5.000608 5.007374 6.301369 4.425463 5.420433 11 12 13 14 15 11 H 0.000000 12 C 2.191429 0.000000 13 H 2.902981 1.110729 0.000000 14 H 2.319620 1.108687 1.768791 0.000000 15 C 2.769493 3.132969 4.217730 3.298019 0.000000 16 H 3.414276 3.955194 4.979887 4.281727 1.071725 17 C 3.297289 2.772866 3.825754 2.770813 1.379871 18 H 4.282703 3.352352 4.273984 3.418872 2.261008 19 O 3.312616 2.918929 3.915723 2.360158 2.282442 20 O 2.358396 3.479069 4.543833 3.311728 1.412228 21 C 2.739624 3.348271 4.358005 2.739230 2.305073 22 H 2.292819 3.055879 3.905575 2.291288 3.008867 23 H 3.743318 4.424277 5.420162 3.743198 3.017681 16 17 18 19 20 16 H 0.000000 17 C 2.261478 0.000000 18 H 2.873055 1.071898 0.000000 19 O 3.308204 1.412574 2.061114 0.000000 20 O 2.061141 2.282523 3.307517 2.329820 0.000000 21 C 3.241404 2.305290 3.240887 1.453565 1.453682 22 H 3.960615 3.008883 3.960861 2.083235 2.083240 23 H 3.802630 3.018158 3.801450 2.078804 2.078859 21 22 23 21 C 0.000000 22 H 1.097303 0.000000 23 H 1.098190 1.861109 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 2.022183 0.718590 -0.697933 2 6 0 1.126596 1.362906 0.116358 3 6 0 1.133573 -1.362847 0.109454 4 6 0 2.025367 -0.709898 -0.701728 5 1 0 2.593080 1.248368 -1.453897 6 1 0 0.952770 2.435841 0.027639 7 1 0 0.963531 -2.435719 0.013918 8 1 0 2.598529 -1.232954 -1.460726 9 6 0 0.696011 -0.774715 1.425269 10 1 0 1.391995 -1.146857 2.206812 11 1 0 -0.303369 -1.166563 1.702792 12 6 0 0.693866 0.765637 1.429869 13 1 0 1.391045 1.135024 2.211672 14 1 0 -0.305751 1.153035 1.712491 15 6 0 -0.641108 -0.687020 -1.003878 16 1 0 -0.312381 -1.431541 -1.701174 17 6 0 -0.641613 0.692842 -0.999118 18 1 0 -0.316997 1.441501 -1.694171 19 8 0 -1.700314 1.164402 -0.191560 20 8 0 -1.698237 -1.165406 -0.198884 21 6 0 -2.379603 -0.002737 0.346216 22 1 0 -2.262942 -0.006132 1.437295 23 1 0 -3.412733 -0.002512 -0.026158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006376 1.0919341 1.0151646 ********************************************************************** 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 -- -1.17258 -1.08440 -1.06300 -0.97335 -0.94822 Alpha occ. eigenvalues -- -0.94731 -0.87417 -0.80669 -0.78745 -0.76311 Alpha occ. eigenvalues -- -0.65839 -0.64664 -0.62571 -0.59781 -0.57424 Alpha occ. eigenvalues -- -0.57104 -0.55781 -0.52668 -0.50675 -0.50192 Alpha occ. eigenvalues -- -0.48985 -0.48875 -0.47546 -0.46296 -0.43247 Alpha occ. eigenvalues -- -0.42545 -0.42227 -0.39432 -0.31116 -0.30367 Alpha virt. eigenvalues -- 0.01580 0.01731 0.05808 0.07791 0.08457 Alpha virt. eigenvalues -- 0.10757 0.15037 0.15314 0.15871 0.16909 Alpha virt. eigenvalues -- 0.17712 0.17768 0.18341 0.18446 0.19843 Alpha virt. eigenvalues -- 0.20434 0.20835 0.20865 0.21615 0.21746 Alpha virt. eigenvalues -- 0.22335 0.23068 0.23405 0.23762 0.23977 Alpha virt. eigenvalues -- 0.24097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204390 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085099 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.086212 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.203311 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858125 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869443 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869432 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858201 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257309 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861739 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856448 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257463 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.861715 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856521 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.999672 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.815820 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.999431 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815947 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.421888 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.421445 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.792717 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875498 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872174 Mulliken charges: 1 1 C -0.204390 2 C -0.085099 3 C -0.086212 4 C -0.203311 5 H 0.141875 6 H 0.130557 7 H 0.130568 8 H 0.141799 9 C -0.257309 10 H 0.138261 11 H 0.143552 12 C -0.257463 13 H 0.138285 14 H 0.143479 15 C 0.000328 16 H 0.184180 17 C 0.000569 18 H 0.184053 19 O -0.421888 20 O -0.421445 21 C 0.207283 22 H 0.124502 23 H 0.127826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062515 2 C 0.045459 3 C 0.044355 4 C -0.061512 9 C 0.024504 12 C 0.024302 15 C 0.184508 17 C 0.184621 19 O -0.421888 20 O -0.421445 21 C 0.459610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1885 Y= -0.0025 Z= 0.2593 Tot= 0.3206 N-N= 3.831471018374D+02 E-N=-6.899673144638D+02 KE=-3.755508535754D+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,1.2838843394,0.7153405267,0.088558861 2|C,0.0832508359,1.3637651459,-0.0467611236|C,0.0839073233,-1.36200440 44,-0.0477204393|C,1.2840495735,-0.713155564,0.0875841769|H,2.23039521 44,1.2419916832,0.0190874744|H,0.0388229602,2.4369697307,-0.2352694869 |H,0.0399078754,-2.4346201318,-0.2391792066|H,2.2308065676,-1.23934519 49,0.0171769247|C,-1.1915756708,-0.7699214617,0.4920108913|H,-1.320895 4687,-1.1422595512,1.5304392235|H,-2.0608172626,-1.1585151085,-0.07608 92216|C,-1.1912856267,0.7704370136,0.4943647859|H,-1.3175265657,1.1396 210478,1.5343100905|H,-2.0619033162,1.1610968562,-0.0700786127|C,-0.24 81576254,-0.6838121466,-2.1154554079|H,0.4902144041,-1.4306830606,-2.3 289637584|C,-0.2474438261,0.6960535387,-2.1118611781|H,0.4915342124,1. 4423698957,-2.3260766281|O,-1.5512195089,1.1721441239,-2.3742977476|O, -1.5521527049,-1.1576710255,-2.37897685|C,-2.4074280483,0.0079618491,- 2.5306220604|H,-3.1503434882,0.0065693025,-1.7230651226|H,-2.809267583 8,0.0101510851,-3.5526497746||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .0077295|RMSD=2.445e-009|RMSF=4.530e-003|Dipole=-0.1255905,-0.0005564, 0.0115664|PG=C01 [X(C9H12O2)]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 14:34:45 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,0,1.2838843394,0.7153405267,0.0885588612 C,0,0.0832508359,1.3637651459,-0.0467611236 C,0,0.0839073233,-1.3620044044,-0.0477204393 C,0,1.2840495735,-0.713155564,0.0875841769 H,0,2.2303952144,1.2419916832,0.0190874744 H,0,0.0388229602,2.4369697307,-0.2352694869 H,0,0.0399078754,-2.4346201318,-0.2391792066 H,0,2.2308065676,-1.2393451949,0.0171769247 C,0,-1.1915756708,-0.7699214617,0.4920108913 H,0,-1.3208954687,-1.1422595512,1.5304392235 H,0,-2.0608172626,-1.1585151085,-0.0760892216 C,0,-1.1912856267,0.7704370136,0.4943647859 H,0,-1.3175265657,1.1396210478,1.5343100905 H,0,-2.0619033162,1.1610968562,-0.0700786127 C,0,-0.2481576254,-0.6838121466,-2.1154554079 H,0,0.4902144041,-1.4306830606,-2.3289637584 C,0,-0.2474438261,0.6960535387,-2.1118611781 H,0,0.4915342124,1.4423698957,-2.3260766281 O,0,-1.5512195089,1.1721441239,-2.3742977476 O,0,-1.5521527049,-1.1576710255,-2.37897685 C,0,-2.4074280483,0.0079618491,-2.5306220604 H,0,-3.1503434882,0.0065693025,-1.7230651226 H,0,-2.8092675838,0.0101510851,-3.5526497746 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3712 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4285 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5064 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1954 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.371 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5062 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2013 frozen, calculate D2E/DX2 analyt! ! R11 R(4,8) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1107 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1087 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5404 calculate D2E/DX2 analytically ! ! R15 R(11,20) 2.3584 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1107 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1087 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3602 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0717 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3799 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4122 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0719 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4126 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4536 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4537 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0973 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2234 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.856 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.0173 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.2041 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 121.2724 calculate D2E/DX2 analytically ! ! A6 A(6,2,12) 114.5338 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.2096 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 121.3237 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 114.5448 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 118.2442 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 119.0069 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.8504 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 107.5676 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 110.0299 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 113.171 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.68 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5006 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 110.5736 calculate D2E/DX2 analytically ! ! A19 A(9,11,20) 109.3357 calculate D2E/DX2 analytically ! ! A20 A(2,12,9) 113.171 calculate D2E/DX2 analytically ! ! A21 A(2,12,13) 107.5519 calculate D2E/DX2 analytically ! ! A22 A(2,12,14) 110.0433 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 109.4989 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 110.5752 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 105.6819 calculate D2E/DX2 analytically ! ! A26 A(12,14,19) 109.1946 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 134.1905 calculate D2E/DX2 analytically ! ! A28 A(16,15,20) 111.4166 calculate D2E/DX2 analytically ! ! A29 A(17,15,20) 109.6639 calculate D2E/DX2 analytically ! ! A30 A(15,17,18) 134.1142 calculate D2E/DX2 analytically ! ! A31 A(15,17,19) 109.6379 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 111.3779 calculate D2E/DX2 analytically ! ! A33 A(14,19,17) 90.9598 calculate D2E/DX2 analytically ! ! A34 A(14,19,21) 88.4983 calculate D2E/DX2 analytically ! ! A35 A(17,19,21) 107.0804 calculate D2E/DX2 analytically ! ! A36 A(11,20,15) 90.9778 calculate D2E/DX2 analytically ! ! A37 A(11,20,21) 88.5819 calculate D2E/DX2 analytically ! ! A38 A(15,20,21) 107.078 calculate D2E/DX2 analytically ! ! A39 A(19,21,20) 106.5249 calculate D2E/DX2 analytically ! ! A40 A(19,21,22) 108.7035 calculate D2E/DX2 analytically ! ! A41 A(19,21,23) 108.3021 calculate D2E/DX2 analytically ! ! A42 A(20,21,22) 108.6959 calculate D2E/DX2 analytically ! ! A43 A(20,21,23) 108.2984 calculate D2E/DX2 analytically ! ! A44 A(22,21,23) 115.9238 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -168.6817 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 31.9489 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.3282 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,12) -159.0412 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0406 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 169.3165 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -169.3697 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.0125 calculate D2E/DX2 analytically ! ! D9 D(1,2,12,9) -30.5316 calculate D2E/DX2 analytically ! ! D10 D(1,2,12,13) 90.5447 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,14) -154.7996 calculate D2E/DX2 analytically ! ! D12 D(6,2,12,9) 168.8147 calculate D2E/DX2 analytically ! ! D13 D(6,2,12,13) -70.109 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,14) 44.5467 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) 168.5835 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) -0.4549 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,1) -31.8179 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,8) 159.1437 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) -90.8012 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) 154.5437 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,12) 30.2881 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,10) 70.0658 calculate D2E/DX2 analytically ! ! D23 D(7,3,9,11) -44.5894 calculate D2E/DX2 analytically ! ! D24 D(7,3,9,12) -168.8449 calculate D2E/DX2 analytically ! ! D25 D(3,9,11,20) -43.2416 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,20) -159.0916 calculate D2E/DX2 analytically ! ! D27 D(12,9,11,20) 82.5032 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,2) 0.141 calculate D2E/DX2 analytically ! ! D29 D(3,9,12,13) -119.8287 calculate D2E/DX2 analytically ! ! D30 D(3,9,12,14) 124.1185 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,2) 120.1319 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,13) 0.1622 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,14) -115.8907 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,2) -123.8175 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 116.2128 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 0.1599 calculate D2E/DX2 analytically ! ! D37 D(9,11,20,15) 2.2036 calculate D2E/DX2 analytically ! ! D38 D(9,11,20,21) -104.857 calculate D2E/DX2 analytically ! ! D39 D(2,12,14,19) 43.0537 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,19) -82.702 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,19) 158.8929 calculate D2E/DX2 analytically ! ! D42 D(12,14,19,17) -2.1025 calculate D2E/DX2 analytically ! ! D43 D(12,14,19,21) 104.9601 calculate D2E/DX2 analytically ! ! D44 D(16,15,17,18) 0.3324 calculate D2E/DX2 analytically ! ! D45 D(16,15,17,19) 152.5884 calculate D2E/DX2 analytically ! ! D46 D(20,15,17,18) -152.3124 calculate D2E/DX2 analytically ! ! D47 D(20,15,17,19) -0.0564 calculate D2E/DX2 analytically ! ! D48 D(16,15,20,11) 111.2027 calculate D2E/DX2 analytically ! ! D49 D(16,15,20,21) -159.9805 calculate D2E/DX2 analytically ! ! D50 D(17,15,20,11) -89.5243 calculate D2E/DX2 analytically ! ! D51 D(17,15,20,21) -0.7075 calculate D2E/DX2 analytically ! ! D52 D(15,17,19,14) 89.5206 calculate D2E/DX2 analytically ! ! D53 D(15,17,19,21) 0.7968 calculate D2E/DX2 analytically ! ! D54 D(18,17,19,14) -111.5132 calculate D2E/DX2 analytically ! ! D55 D(18,17,19,21) 159.7631 calculate D2E/DX2 analytically ! ! D56 D(14,19,21,20) -91.7437 calculate D2E/DX2 analytically ! ! D57 D(14,19,21,22) 25.221 calculate D2E/DX2 analytically ! ! D58 D(14,19,21,23) 151.9563 calculate D2E/DX2 analytically ! ! D59 D(17,19,21,20) -1.2008 calculate D2E/DX2 analytically ! ! D60 D(17,19,21,22) 115.7638 calculate D2E/DX2 analytically ! ! D61 D(17,19,21,23) -117.5009 calculate D2E/DX2 analytically ! ! D62 D(11,20,21,19) 91.7553 calculate D2E/DX2 analytically ! ! D63 D(11,20,21,22) -25.2144 calculate D2E/DX2 analytically ! ! D64 D(11,20,21,23) -151.9421 calculate D2E/DX2 analytically ! ! D65 D(15,20,21,19) 1.1679 calculate D2E/DX2 analytically ! ! D66 D(15,20,21,22) -115.8018 calculate D2E/DX2 analytically ! ! D67 D(15,20,21,23) 117.4704 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 1.283884 0.715341 0.088559 2 6 0 0.083251 1.363765 -0.046761 3 6 0 0.083907 -1.362004 -0.047720 4 6 0 1.284050 -0.713156 0.087584 5 1 0 2.230395 1.241992 0.019087 6 1 0 0.038823 2.436970 -0.235269 7 1 0 0.039908 -2.434620 -0.239179 8 1 0 2.230807 -1.239345 0.017177 9 6 0 -1.191576 -0.769921 0.492011 10 1 0 -1.320895 -1.142260 1.530439 11 1 0 -2.060817 -1.158515 -0.076089 12 6 0 -1.191286 0.770437 0.494365 13 1 0 -1.317527 1.139621 1.534310 14 1 0 -2.061903 1.161097 -0.070079 15 6 0 -0.248158 -0.683812 -2.115455 16 1 0 0.490214 -1.430683 -2.328964 17 6 0 -0.247444 0.696054 -2.111861 18 1 0 0.491534 1.442370 -2.326077 19 8 0 -1.551220 1.172144 -2.374298 20 8 0 -1.552153 -1.157671 -2.378977 21 6 0 -2.407428 0.007962 -2.530622 22 1 0 -3.150343 0.006569 -1.723065 23 1 0 -2.809268 0.010151 -3.552650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371235 0.000000 3 C 2.402890 2.725770 0.000000 4 C 1.428496 2.402825 1.371005 0.000000 5 H 1.085390 2.151603 3.375303 2.173215 0.000000 6 H 2.149197 1.090540 3.803868 3.402663 2.509115 7 H 3.402520 3.803503 1.090457 2.148977 4.287471 8 H 2.173144 3.375243 2.151379 1.085441 2.481338 9 C 2.914906 2.543241 1.506230 2.509084 3.997666 10 H 3.509213 3.277094 2.124228 3.008604 4.536574 11 H 3.837378 3.310557 2.154543 3.378353 4.917926 12 C 2.508821 1.506419 2.543085 2.914413 3.486567 13 H 3.006252 2.124195 3.274900 3.506279 3.859291 14 H 3.379077 2.154833 3.312257 3.838370 4.293987 15 C 3.026956 2.929488 2.201304 2.683636 3.795816 16 H 3.328625 3.630841 2.318162 2.642863 3.960399 17 C 2.680893 2.195412 2.933611 3.028020 3.313409 18 H 2.643266 2.316928 3.636149 3.331686 2.926360 19 O 3.783140 2.850551 3.809004 4.201663 4.475911 20 O 4.200001 3.804131 2.855381 3.784912 5.081020 21 C 4.581079 3.769781 3.774700 4.582796 5.434451 22 H 4.842181 3.886915 3.891035 4.843583 5.789103 23 H 5.523548 4.742382 4.747399 5.525371 6.298646 6 7 8 9 10 6 H 0.000000 7 H 4.871592 0.000000 8 H 4.287635 2.508872 0.000000 9 C 3.510978 2.195999 3.486908 0.000000 10 H 4.216331 2.579444 3.861862 1.110717 0.000000 11 H 4.166694 2.463349 4.293398 1.108749 1.768808 12 C 2.196102 3.510885 3.997205 1.540360 2.179141 13 H 2.579575 4.214628 4.533414 2.179129 2.281886 14 H 2.463370 4.168379 4.919054 2.191403 2.901069 15 C 3.654687 2.582387 3.316926 2.774227 3.827987 16 H 4.421091 2.361750 2.927567 3.350063 4.272973 17 C 2.575720 3.659320 3.797407 3.133786 4.218773 18 H 2.359163 4.426077 3.963269 3.958372 4.983766 19 O 2.950163 4.483209 5.083124 3.480903 4.544941 20 O 4.477513 2.957024 4.478728 2.919407 3.916280 21 C 4.141602 4.148056 5.436936 3.349583 4.358415 22 H 4.276817 4.282409 5.791159 3.057167 3.905378 23 H 5.000608 5.007374 6.301369 4.425463 5.420433 11 12 13 14 15 11 H 0.000000 12 C 2.191429 0.000000 13 H 2.902981 1.110729 0.000000 14 H 2.319620 1.108687 1.768791 0.000000 15 C 2.769493 3.132969 4.217730 3.298019 0.000000 16 H 3.414276 3.955194 4.979887 4.281727 1.071725 17 C 3.297289 2.772866 3.825754 2.770813 1.379871 18 H 4.282703 3.352352 4.273984 3.418872 2.261008 19 O 3.312616 2.918929 3.915723 2.360158 2.282442 20 O 2.358396 3.479069 4.543833 3.311728 1.412228 21 C 2.739624 3.348271 4.358005 2.739230 2.305073 22 H 2.292819 3.055879 3.905575 2.291288 3.008867 23 H 3.743318 4.424277 5.420162 3.743198 3.017681 16 17 18 19 20 16 H 0.000000 17 C 2.261478 0.000000 18 H 2.873055 1.071898 0.000000 19 O 3.308204 1.412574 2.061114 0.000000 20 O 2.061141 2.282523 3.307517 2.329820 0.000000 21 C 3.241404 2.305290 3.240887 1.453565 1.453682 22 H 3.960615 3.008883 3.960861 2.083235 2.083240 23 H 3.802630 3.018158 3.801450 2.078804 2.078859 21 22 23 21 C 0.000000 22 H 1.097303 0.000000 23 H 1.098190 1.861109 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 2.022183 0.718590 -0.697933 2 6 0 1.126596 1.362906 0.116358 3 6 0 1.133573 -1.362847 0.109454 4 6 0 2.025367 -0.709898 -0.701728 5 1 0 2.593080 1.248368 -1.453897 6 1 0 0.952770 2.435841 0.027639 7 1 0 0.963531 -2.435719 0.013918 8 1 0 2.598529 -1.232954 -1.460726 9 6 0 0.696011 -0.774715 1.425269 10 1 0 1.391995 -1.146857 2.206812 11 1 0 -0.303369 -1.166563 1.702792 12 6 0 0.693866 0.765637 1.429869 13 1 0 1.391045 1.135024 2.211672 14 1 0 -0.305751 1.153035 1.712491 15 6 0 -0.641108 -0.687020 -1.003878 16 1 0 -0.312381 -1.431541 -1.701174 17 6 0 -0.641613 0.692842 -0.999118 18 1 0 -0.316997 1.441501 -1.694171 19 8 0 -1.700314 1.164402 -0.191560 20 8 0 -1.698237 -1.165406 -0.198884 21 6 0 -2.379603 -0.002737 0.346216 22 1 0 -2.262942 -0.006132 1.437295 23 1 0 -3.412733 -0.002512 -0.026158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006376 1.0919341 1.0151646 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 383.1471018374 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) = -0.772949042727E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -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=2.46D-01 Max=3.95D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.08D-02 Max=2.84D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.56D-03 Max=5.41D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.58D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.11D-05 Max=4.31D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=6.02D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=9.93D-07 Max=1.36D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=2.82D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=7.04D-08 Max=1.13D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.49D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 79.29 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 -- -1.17258 -1.08440 -1.06300 -0.97335 -0.94822 Alpha occ. eigenvalues -- -0.94731 -0.87417 -0.80669 -0.78745 -0.76311 Alpha occ. eigenvalues -- -0.65839 -0.64664 -0.62571 -0.59781 -0.57424 Alpha occ. eigenvalues -- -0.57104 -0.55781 -0.52668 -0.50675 -0.50192 Alpha occ. eigenvalues -- -0.48985 -0.48875 -0.47546 -0.46296 -0.43247 Alpha occ. eigenvalues -- -0.42545 -0.42227 -0.39432 -0.31116 -0.30367 Alpha virt. eigenvalues -- 0.01580 0.01731 0.05808 0.07791 0.08457 Alpha virt. eigenvalues -- 0.10757 0.15037 0.15314 0.15871 0.16909 Alpha virt. eigenvalues -- 0.17712 0.17768 0.18341 0.18446 0.19843 Alpha virt. eigenvalues -- 0.20434 0.20835 0.20865 0.21615 0.21746 Alpha virt. eigenvalues -- 0.22335 0.23068 0.23405 0.23762 0.23977 Alpha virt. eigenvalues -- 0.24097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204390 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085099 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.086212 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.203311 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858125 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869443 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869432 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858201 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257309 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861739 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856448 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257463 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.861715 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856521 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.999672 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.815820 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.999431 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815947 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.421888 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.421445 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.792717 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875498 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872174 Mulliken charges: 1 1 C -0.204390 2 C -0.085099 3 C -0.086212 4 C -0.203311 5 H 0.141875 6 H 0.130557 7 H 0.130568 8 H 0.141799 9 C -0.257309 10 H 0.138261 11 H 0.143552 12 C -0.257463 13 H 0.138285 14 H 0.143479 15 C 0.000328 16 H 0.184180 17 C 0.000569 18 H 0.184053 19 O -0.421888 20 O -0.421445 21 C 0.207283 22 H 0.124502 23 H 0.127826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062515 2 C 0.045459 3 C 0.044355 4 C -0.061512 9 C 0.024504 12 C 0.024302 15 C 0.184508 17 C 0.184621 19 O -0.421888 20 O -0.421445 21 C 0.459610 APT charges: 1 1 C -0.262489 2 C -0.027464 3 C -0.029289 4 C -0.259718 5 H 0.167598 6 H 0.130662 7 H 0.130365 8 H 0.167349 9 C -0.265576 10 H 0.131842 11 H 0.134454 12 C -0.265527 13 H 0.131774 14 H 0.134428 15 C 0.139430 16 H 0.167469 17 C 0.137293 18 H 0.167673 19 O -0.596953 20 O -0.598771 21 C 0.394016 22 H 0.071602 23 H 0.099738 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.094891 2 C 0.103197 3 C 0.101076 4 C -0.092369 9 C 0.000721 12 C 0.000675 15 C 0.306899 17 C 0.304967 19 O -0.596953 20 O -0.598771 21 C 0.565355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1885 Y= -0.0025 Z= 0.2593 Tot= 0.3206 N-N= 3.831471018374D+02 E-N=-6.899673144652D+02 KE=-3.755508535769D+01 Exact polarizability: 90.293 0.087 86.665 -14.173 0.032 60.918 Approx polarizability: 70.561 0.099 82.661 -16.625 0.065 46.077 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 --- -587.9688 -57.1779 -50.1637 -22.0110 0.0116 0.0232 Low frequencies --- 0.0343 71.9470 162.9098 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.5802312 6.0376187 13.6916425 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 -- -587.9688 70.4588 162.5777 Red. masses -- 6.9378 4.2848 2.7530 Frc consts -- 1.4131 0.0125 0.0429 IR Inten -- 2.9128 0.0394 7.2475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.03 -0.06 0.09 0.04 0.04 0.00 -0.04 2 6 0.32 0.09 0.15 -0.13 -0.03 0.06 0.06 0.00 -0.01 3 6 0.32 -0.09 0.15 0.13 -0.03 -0.06 0.06 0.00 -0.01 4 6 -0.01 -0.08 0.03 0.06 0.09 -0.04 0.04 0.00 -0.04 5 1 -0.12 -0.05 -0.14 -0.09 0.18 0.08 0.02 0.00 -0.05 6 1 0.14 0.06 0.10 -0.23 -0.04 0.12 0.07 0.00 0.00 7 1 0.14 -0.06 0.10 0.23 -0.04 -0.12 0.07 0.00 0.00 8 1 -0.12 0.05 -0.14 0.09 0.18 -0.07 0.02 0.00 -0.05 9 6 0.01 0.00 -0.01 0.07 -0.14 -0.04 0.09 0.00 0.00 10 1 -0.09 0.02 0.10 0.09 -0.12 -0.05 0.09 -0.01 -0.01 11 1 -0.02 0.00 -0.13 0.10 -0.24 -0.07 0.08 0.02 0.00 12 6 0.01 0.00 -0.01 -0.07 -0.14 0.04 0.09 0.00 0.00 13 1 -0.09 -0.02 0.10 -0.09 -0.12 0.05 0.09 0.01 -0.01 14 1 -0.02 0.00 -0.13 -0.10 -0.24 0.07 0.08 -0.02 0.00 15 6 -0.27 0.09 -0.21 -0.03 -0.09 0.09 0.00 0.00 0.11 16 1 0.23 -0.09 0.24 -0.08 -0.21 0.19 0.02 0.00 0.11 17 6 -0.28 -0.09 -0.21 0.03 -0.09 -0.09 0.00 0.00 0.11 18 1 0.23 0.10 0.24 0.08 -0.20 -0.19 0.01 0.00 0.11 19 8 -0.03 0.01 0.01 0.03 0.07 -0.19 -0.04 0.00 0.05 20 8 -0.03 -0.01 0.01 -0.03 0.07 0.19 -0.04 0.00 0.05 21 6 -0.03 0.00 0.02 0.00 0.17 0.00 -0.24 0.00 -0.20 22 1 -0.02 0.00 0.01 0.00 0.35 0.00 -0.64 0.00 -0.16 23 1 -0.04 0.00 0.02 0.00 0.14 0.00 -0.11 0.00 -0.58 4 5 6 A A A Frequencies -- 180.6050 195.3542 213.4618 Red. masses -- 4.4893 3.9393 4.1546 Frc consts -- 0.0863 0.0886 0.1115 IR Inten -- 0.3543 0.1946 11.6135 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 0.09 -0.05 0.08 -0.03 -0.09 0.00 -0.03 2 6 0.23 0.11 0.15 -0.07 0.04 -0.02 0.00 0.00 0.08 3 6 -0.23 0.11 -0.15 0.07 0.04 0.02 0.00 0.00 0.08 4 6 -0.11 0.06 -0.09 0.05 0.08 0.04 -0.09 0.00 -0.03 5 1 0.21 0.06 0.15 -0.12 0.09 -0.08 -0.20 0.00 -0.11 6 1 0.30 0.12 0.18 -0.17 0.02 -0.04 -0.03 -0.01 0.10 7 1 -0.30 0.12 -0.18 0.17 0.02 0.04 -0.03 0.01 0.10 8 1 -0.21 0.06 -0.15 0.13 0.09 0.09 -0.20 0.00 -0.11 9 6 -0.02 0.06 -0.05 -0.10 0.03 -0.04 0.19 0.00 0.14 10 1 0.11 0.00 -0.19 -0.32 -0.10 0.09 0.31 0.00 0.04 11 1 0.02 0.07 0.10 -0.21 0.15 -0.25 0.23 0.01 0.27 12 6 0.02 0.06 0.05 0.10 0.03 0.04 0.19 0.00 0.14 13 1 -0.11 0.00 0.19 0.32 -0.10 -0.09 0.30 0.00 0.04 14 1 -0.02 0.07 -0.10 0.21 0.15 0.25 0.22 -0.01 0.27 15 6 -0.01 -0.14 0.04 -0.07 -0.14 -0.01 0.03 0.00 0.02 16 1 -0.22 -0.15 -0.07 -0.05 -0.19 0.06 0.07 0.00 0.03 17 6 0.01 -0.14 -0.04 0.07 -0.14 0.01 0.03 0.00 0.02 18 1 0.22 -0.15 0.07 0.05 -0.19 -0.07 0.07 -0.01 0.03 19 8 0.05 -0.07 -0.07 0.20 -0.03 0.12 -0.13 0.00 -0.18 20 8 -0.05 -0.07 0.07 -0.21 -0.03 -0.12 -0.13 0.00 -0.19 21 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 0.00 0.00 22 1 -0.01 0.05 0.00 0.00 -0.08 0.00 0.30 0.00 -0.03 23 1 0.00 0.01 -0.01 0.00 0.25 0.01 -0.08 0.00 0.27 7 8 9 A A A Frequencies -- 226.0991 233.8232 352.9390 Red. masses -- 2.2327 4.3080 2.8417 Frc consts -- 0.0672 0.1388 0.2086 IR Inten -- 0.0873 3.1151 2.4287 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.21 0.00 0.06 0.09 0.00 0.13 2 6 -0.02 -0.01 -0.02 0.07 -0.01 -0.07 -0.10 -0.02 -0.06 3 6 0.02 -0.01 0.02 0.07 0.01 -0.07 -0.10 0.02 -0.06 4 6 -0.02 -0.01 -0.02 0.21 0.00 0.06 0.09 0.00 0.13 5 1 0.07 0.00 0.07 0.35 0.00 0.17 0.19 -0.01 0.20 6 1 0.02 0.00 -0.03 0.09 -0.01 -0.10 -0.27 -0.06 -0.16 7 1 -0.02 0.00 0.03 0.09 0.01 -0.11 -0.27 0.06 -0.16 8 1 -0.07 0.00 -0.07 0.35 -0.01 0.17 0.19 0.01 0.21 9 6 0.16 0.01 0.06 -0.02 0.00 -0.10 0.11 0.00 0.02 10 1 0.42 0.23 -0.07 -0.07 0.00 -0.06 0.30 0.01 -0.14 11 1 0.30 -0.16 0.28 -0.03 -0.01 -0.15 0.18 0.00 0.23 12 6 -0.16 0.01 -0.06 -0.02 0.00 -0.10 0.11 0.00 0.02 13 1 -0.42 0.23 0.07 -0.07 -0.01 -0.06 0.30 -0.01 -0.14 14 1 -0.30 -0.16 -0.29 -0.03 0.01 -0.15 0.18 0.00 0.23 15 6 -0.03 -0.02 -0.01 -0.03 0.00 0.12 -0.12 0.00 -0.13 16 1 -0.02 -0.03 0.01 0.01 0.00 0.13 -0.12 0.00 -0.13 17 6 0.03 -0.02 0.01 -0.03 0.00 0.12 -0.12 0.00 -0.13 18 1 0.02 -0.03 -0.01 0.01 0.00 0.13 -0.12 0.00 -0.13 19 8 0.10 0.01 0.09 -0.19 -0.01 -0.07 0.01 0.00 0.03 20 8 -0.10 0.01 -0.09 -0.19 0.01 -0.07 0.01 0.00 0.03 21 6 0.00 0.02 0.00 -0.04 0.00 0.14 -0.03 0.00 -0.02 22 1 0.00 -0.06 0.00 0.28 0.00 0.11 -0.10 0.00 -0.01 23 1 0.00 0.13 0.00 -0.14 0.00 0.43 0.00 0.00 -0.09 10 11 12 A A A Frequencies -- 460.7175 517.0255 558.9185 Red. masses -- 2.2044 5.6680 5.5126 Frc consts -- 0.2757 0.8927 1.0146 IR Inten -- 0.7650 0.1412 0.0155 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.12 0.12 0.17 -0.13 -0.01 -0.08 0.14 2 6 -0.08 -0.02 -0.07 0.10 0.06 -0.12 -0.04 -0.02 0.05 3 6 0.08 -0.02 0.07 -0.10 0.05 0.12 0.04 -0.04 -0.05 4 6 -0.14 0.02 -0.12 -0.13 0.17 0.14 0.00 -0.09 -0.13 5 1 0.45 0.07 0.39 0.23 0.05 -0.12 0.09 -0.01 0.26 6 1 -0.08 -0.02 -0.09 -0.03 0.04 0.06 -0.07 -0.04 -0.09 7 1 0.08 -0.02 0.09 0.03 0.04 -0.06 0.07 -0.06 0.08 8 1 -0.45 0.07 -0.39 -0.23 0.04 0.12 -0.09 0.01 -0.25 9 6 -0.01 0.01 0.03 -0.06 -0.22 0.19 0.01 0.07 -0.08 10 1 -0.16 0.01 0.15 -0.04 -0.17 0.19 -0.07 0.03 -0.04 11 1 -0.07 0.04 -0.12 -0.04 -0.18 0.28 -0.03 0.09 -0.18 12 6 0.01 0.01 -0.03 0.06 -0.21 -0.20 0.00 0.07 0.07 13 1 0.16 0.01 -0.15 0.04 -0.17 -0.20 0.09 0.02 0.02 14 1 0.07 0.04 0.12 0.04 -0.18 -0.28 0.04 0.08 0.18 15 6 -0.05 0.00 -0.04 0.12 0.01 0.13 0.27 0.01 0.28 16 1 0.00 -0.02 0.01 0.12 -0.01 0.14 0.27 -0.04 0.31 17 6 0.05 0.00 0.04 -0.12 0.01 -0.13 -0.27 0.01 -0.28 18 1 -0.01 -0.02 -0.01 -0.12 -0.01 -0.13 -0.26 -0.04 -0.30 19 8 -0.02 -0.01 -0.01 0.02 0.01 0.04 0.04 0.03 0.09 20 8 0.01 -0.01 0.01 -0.02 0.01 -0.04 -0.04 0.03 -0.09 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 564.9785 694.2869 772.4250 Red. masses -- 5.8641 6.7452 1.1532 Frc consts -- 1.1028 1.9157 0.4054 IR Inten -- 3.8308 1.0281 88.4613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.16 0.01 0.00 -0.01 -0.02 0.00 -0.04 2 6 -0.03 0.35 -0.03 0.00 -0.02 -0.01 0.01 -0.02 0.01 3 6 -0.03 -0.35 -0.03 0.00 0.02 0.00 0.01 0.02 0.01 4 6 -0.14 -0.02 0.17 0.01 0.00 -0.01 -0.02 0.00 -0.04 5 1 0.01 -0.19 0.11 -0.01 0.01 -0.01 0.22 0.05 0.19 6 1 0.03 0.34 -0.02 -0.05 -0.03 -0.04 0.28 0.05 0.18 7 1 0.03 -0.34 -0.03 -0.05 0.03 -0.04 0.28 -0.05 0.18 8 1 0.02 0.18 0.13 -0.01 -0.01 -0.02 0.22 -0.05 0.19 9 6 0.06 -0.04 -0.18 -0.02 0.00 0.00 -0.07 0.01 -0.01 10 1 0.18 0.12 -0.19 0.02 0.03 -0.02 0.28 0.21 -0.18 11 1 0.10 0.05 0.04 0.02 -0.04 0.04 0.13 -0.20 0.29 12 6 0.06 0.03 -0.19 -0.02 0.00 0.00 -0.07 -0.01 -0.01 13 1 0.17 -0.12 -0.20 0.02 -0.03 -0.02 0.27 -0.21 -0.18 14 1 0.09 -0.05 0.02 0.02 0.04 0.04 0.13 0.20 0.29 15 6 0.05 0.00 0.06 -0.14 -0.02 0.14 -0.01 0.00 -0.01 16 1 0.09 0.02 0.07 0.16 0.33 -0.11 0.05 -0.04 0.06 17 6 0.07 -0.01 0.08 -0.14 0.02 0.14 -0.01 0.00 -0.01 18 1 0.11 -0.01 0.09 0.16 -0.33 -0.11 0.04 0.04 0.06 19 8 0.01 0.00 -0.01 0.00 0.36 -0.01 0.00 0.00 0.00 20 8 0.01 -0.01 -0.01 0.00 -0.36 -0.01 0.00 0.00 0.00 21 6 0.02 0.00 -0.01 0.22 0.00 -0.17 0.00 0.00 0.00 22 1 0.02 0.00 -0.01 0.33 0.00 -0.20 -0.01 0.00 0.00 23 1 0.02 0.00 -0.01 0.25 0.00 -0.21 0.00 0.00 -0.02 16 17 18 A A A Frequencies -- 778.7456 795.4793 823.3283 Red. masses -- 6.1964 1.1760 2.3113 Frc consts -- 2.2140 0.4385 0.9231 IR Inten -- 5.6219 6.6057 7.0474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.04 -0.01 -0.03 -0.11 -0.07 0.06 2 6 -0.03 0.05 -0.02 -0.01 0.02 0.00 -0.04 0.12 -0.02 3 6 0.03 0.05 0.02 -0.01 -0.02 0.00 0.04 0.12 0.02 4 6 0.05 -0.04 -0.02 -0.04 0.02 -0.03 0.11 -0.07 -0.06 5 1 0.01 -0.02 0.07 0.32 0.04 0.28 0.04 -0.05 0.17 6 1 0.28 0.12 0.17 0.27 0.08 0.18 0.37 0.20 0.18 7 1 -0.28 0.12 -0.17 0.28 -0.08 0.18 -0.36 0.20 -0.17 8 1 0.00 -0.02 -0.06 0.32 -0.04 0.28 -0.03 -0.05 -0.16 9 6 0.01 -0.02 0.03 0.06 0.01 0.02 0.03 -0.04 0.10 10 1 -0.08 -0.03 0.10 -0.17 -0.17 0.11 -0.17 -0.06 0.24 11 1 -0.02 -0.03 -0.06 -0.07 0.16 -0.16 -0.04 -0.05 -0.11 12 6 -0.01 -0.02 -0.03 0.06 -0.01 0.02 -0.03 -0.04 -0.10 13 1 0.09 -0.04 -0.10 -0.17 0.17 0.12 0.17 -0.06 -0.24 14 1 0.02 -0.03 0.07 -0.08 -0.16 -0.16 0.04 -0.05 0.11 15 6 -0.15 0.27 0.16 -0.01 -0.02 -0.02 0.06 -0.06 -0.03 16 1 -0.14 0.27 0.17 -0.19 0.06 -0.18 -0.17 0.06 -0.26 17 6 0.15 0.27 -0.16 -0.01 0.02 -0.02 -0.06 -0.06 0.03 18 1 0.14 0.27 -0.17 -0.19 -0.05 -0.18 0.16 0.05 0.25 19 8 0.16 -0.16 -0.11 -0.01 0.01 0.00 -0.01 0.02 0.01 20 8 -0.16 -0.16 0.11 -0.01 -0.01 0.00 0.01 0.02 -0.01 21 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.04 0.00 19 20 21 A A A Frequencies -- 860.6548 879.8196 921.6937 Red. masses -- 1.2428 1.1233 1.8296 Frc consts -- 0.5424 0.5123 0.9158 IR Inten -- 23.5259 31.3771 4.1545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 -0.04 0.01 -0.03 0.01 -0.05 0.13 2 6 0.01 0.05 0.00 -0.03 -0.02 -0.01 0.01 0.10 0.00 3 6 -0.01 0.05 -0.01 -0.03 0.02 -0.01 -0.01 0.10 0.00 4 6 0.02 -0.02 -0.01 -0.04 -0.01 -0.03 -0.01 -0.05 -0.13 5 1 0.03 -0.03 0.05 0.23 0.05 0.21 -0.29 -0.09 -0.15 6 1 0.16 0.07 0.07 -0.20 -0.05 -0.05 -0.43 -0.02 -0.31 7 1 -0.16 0.08 -0.07 -0.19 0.05 -0.05 0.44 -0.02 0.31 8 1 -0.02 -0.03 -0.04 0.23 -0.05 0.21 0.29 -0.09 0.15 9 6 -0.01 -0.02 0.00 0.02 0.01 0.00 -0.06 -0.04 0.05 10 1 0.01 -0.05 -0.02 -0.06 -0.11 0.00 0.07 -0.06 -0.07 11 1 0.00 -0.02 0.02 -0.04 0.10 -0.06 0.01 -0.06 0.20 12 6 0.01 -0.02 0.00 0.02 -0.01 0.00 0.06 -0.04 -0.05 13 1 -0.01 -0.04 0.02 -0.06 0.11 0.00 -0.07 -0.05 0.06 14 1 0.00 -0.03 -0.03 -0.04 -0.10 -0.05 -0.01 -0.07 -0.21 15 6 -0.06 0.00 -0.02 -0.01 0.02 0.01 -0.01 0.01 0.00 16 1 0.43 -0.24 0.47 0.37 -0.16 0.38 -0.06 -0.01 0.00 17 6 0.06 0.00 0.02 -0.01 -0.02 0.01 0.01 0.01 0.00 18 1 -0.41 -0.23 -0.45 0.39 0.17 0.40 0.07 -0.01 0.01 19 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 20 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.01 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.08 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 949.1318 957.5241 979.9019 Red. masses -- 1.4382 1.4716 2.1926 Frc consts -- 0.7633 0.7950 1.2405 IR Inten -- 0.7079 1.3766 43.3522 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 -0.10 -0.03 -0.07 0.01 0.00 0.02 2 6 -0.06 -0.06 -0.02 0.01 0.04 0.00 0.00 0.01 -0.01 3 6 -0.06 0.06 -0.02 -0.01 0.04 0.00 0.00 0.01 0.00 4 6 0.02 0.01 0.06 0.10 -0.03 0.07 -0.01 0.00 -0.02 5 1 -0.27 -0.02 -0.16 0.44 0.01 0.37 -0.04 -0.02 -0.04 6 1 0.40 0.05 0.31 -0.25 -0.02 -0.14 -0.01 0.00 -0.03 7 1 0.40 -0.06 0.31 0.24 -0.02 0.13 0.01 0.00 0.03 8 1 -0.28 0.02 -0.17 -0.43 0.01 -0.37 0.04 -0.02 0.04 9 6 0.03 0.05 -0.05 -0.06 -0.01 -0.03 -0.01 -0.01 0.00 10 1 -0.01 -0.09 -0.08 0.13 -0.03 -0.17 0.03 -0.01 -0.04 11 1 -0.02 0.16 -0.05 0.02 -0.04 0.16 0.00 -0.02 0.02 12 6 0.03 -0.05 -0.05 0.06 -0.01 0.03 0.01 0.00 0.01 13 1 -0.01 0.09 -0.08 -0.13 -0.03 0.17 -0.03 -0.01 0.04 14 1 -0.02 -0.15 -0.05 -0.02 -0.04 -0.16 0.00 -0.02 -0.02 15 6 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.03 0.01 -0.03 16 1 0.12 -0.15 0.19 -0.02 0.04 -0.05 0.45 0.31 -0.13 17 6 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.03 0.01 0.03 18 1 0.12 0.15 0.20 0.02 0.03 0.04 -0.45 0.31 0.13 19 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.13 -0.01 20 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.13 0.01 21 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.23 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.16 0.00 23 1 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.49 0.00 25 26 27 A A A Frequencies -- 987.2764 998.4360 1013.6481 Red. masses -- 1.4939 2.4554 1.6908 Frc consts -- 0.8579 1.4422 1.0236 IR Inten -- 1.9572 9.8094 2.1784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.01 0.02 -0.01 -0.05 2 6 0.00 -0.01 0.00 0.02 -0.07 0.10 0.07 0.07 0.01 3 6 0.00 0.01 0.00 0.02 0.07 0.10 -0.07 0.07 -0.01 4 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.05 5 1 0.00 0.01 0.00 0.01 0.14 0.15 0.14 -0.20 -0.09 6 1 -0.01 0.00 0.02 -0.36 -0.12 0.23 -0.25 -0.02 -0.25 7 1 -0.01 0.00 0.02 -0.36 0.12 0.23 0.25 -0.02 0.25 8 1 0.00 -0.01 0.00 0.02 -0.14 0.15 -0.13 -0.21 0.09 9 6 0.00 0.01 -0.01 0.03 0.16 -0.14 0.13 -0.01 -0.04 10 1 0.01 0.01 -0.01 0.04 0.26 -0.05 -0.16 -0.13 0.13 11 1 0.00 0.01 0.00 0.03 0.12 -0.09 0.02 -0.13 -0.45 12 6 0.00 -0.01 -0.01 0.04 -0.16 -0.14 -0.13 -0.01 0.04 13 1 0.01 -0.01 -0.01 0.04 -0.26 -0.04 0.16 -0.13 -0.13 14 1 0.00 -0.01 0.00 0.03 -0.12 -0.10 -0.02 -0.13 0.44 15 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 -0.01 16 1 0.00 0.00 0.00 -0.07 0.20 -0.22 0.02 -0.01 0.03 17 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.01 0.01 18 1 0.00 0.00 0.00 -0.07 -0.20 -0.22 -0.02 -0.02 -0.03 19 8 0.03 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.03 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 -0.12 0.00 -0.15 -0.02 0.00 0.04 0.00 0.00 0.00 22 1 0.67 0.00 -0.17 -0.08 0.00 0.03 0.00 0.01 0.00 23 1 -0.33 0.00 0.61 0.00 0.00 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1026.9871 1046.7392 1052.3764 Red. masses -- 1.0531 1.8508 2.3316 Frc consts -- 0.6544 1.1948 1.5214 IR Inten -- 0.1625 38.3098 7.4457 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 -0.06 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.07 -0.07 0.11 3 6 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.07 -0.07 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 1 0.00 -0.01 -0.01 -0.02 -0.01 -0.02 -0.06 0.29 0.21 6 1 0.00 0.00 0.00 0.11 0.02 0.02 -0.25 -0.12 -0.06 7 1 0.00 0.00 0.00 0.12 -0.03 0.02 0.24 -0.12 0.06 8 1 0.00 -0.01 0.01 -0.02 0.02 -0.03 0.06 0.29 -0.20 9 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.04 0.02 0.13 10 1 0.01 0.00 -0.01 0.01 -0.11 -0.05 -0.19 0.12 0.32 11 1 0.00 -0.01 0.00 -0.02 0.04 0.03 -0.08 0.25 0.03 12 6 0.00 0.00 0.00 -0.01 0.02 0.01 -0.04 0.02 -0.13 13 1 -0.01 0.00 0.01 0.02 0.12 -0.06 0.19 0.12 -0.32 14 1 0.00 -0.01 0.00 -0.02 -0.03 0.03 0.08 0.25 -0.03 15 6 0.00 0.00 -0.02 0.00 0.03 -0.01 -0.07 0.01 0.05 16 1 0.05 0.04 -0.04 0.44 0.40 -0.19 -0.04 0.00 0.04 17 6 0.00 0.00 0.02 0.00 -0.03 -0.01 0.07 0.01 -0.05 18 1 -0.05 0.04 0.04 0.44 -0.39 -0.20 0.02 0.01 -0.04 19 8 0.02 -0.01 0.02 0.06 0.05 -0.04 -0.04 -0.03 0.04 20 8 -0.02 -0.01 -0.02 0.06 -0.05 -0.04 0.04 -0.02 -0.04 21 6 0.00 0.02 0.00 -0.18 0.00 0.15 0.00 0.07 0.00 22 1 0.00 0.76 0.00 -0.17 0.00 0.12 0.00 -0.01 0.00 23 1 0.00 -0.64 0.00 -0.14 0.00 0.13 0.00 -0.12 0.00 31 32 33 A A A Frequencies -- 1058.9559 1092.1957 1105.1160 Red. masses -- 3.7915 3.3110 1.7926 Frc consts -- 2.5050 2.3271 1.2898 IR Inten -- 13.2267 28.2994 1.3125 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.02 -0.03 0.00 0.07 0.09 -0.05 2 6 -0.04 0.05 -0.06 0.00 0.00 0.02 0.00 0.08 -0.02 3 6 0.04 0.05 0.06 0.00 0.00 0.02 0.00 -0.08 -0.02 4 6 -0.02 -0.01 0.01 -0.02 0.03 0.00 0.07 -0.09 -0.05 5 1 0.06 -0.17 -0.09 0.01 -0.01 0.03 0.02 0.05 -0.11 6 1 0.10 0.07 0.05 -0.05 -0.02 -0.08 -0.25 0.06 0.35 7 1 -0.10 0.07 -0.05 -0.05 0.02 -0.08 -0.25 -0.07 0.35 8 1 -0.06 -0.17 0.09 0.01 0.02 0.03 0.02 -0.05 -0.11 9 6 -0.02 -0.01 -0.07 0.02 -0.01 -0.01 -0.05 0.06 0.05 10 1 0.09 -0.07 -0.16 -0.02 0.28 0.16 0.02 -0.22 -0.13 11 1 0.04 -0.13 -0.01 0.05 -0.20 -0.16 -0.07 0.30 0.29 12 6 0.02 -0.01 0.07 0.02 0.01 -0.01 -0.05 -0.06 0.04 13 1 -0.09 -0.07 0.16 -0.02 -0.28 0.16 0.02 0.22 -0.13 14 1 -0.04 -0.13 0.01 0.05 0.20 -0.16 -0.07 -0.31 0.28 15 6 -0.15 -0.03 0.18 0.16 -0.03 -0.14 0.04 0.00 -0.03 16 1 -0.43 0.04 -0.10 -0.10 -0.40 0.13 -0.08 -0.08 0.00 17 6 0.15 -0.03 -0.19 0.16 0.03 -0.14 0.04 0.00 -0.03 18 1 0.43 0.05 0.11 -0.10 0.40 0.13 -0.09 0.08 0.00 19 8 -0.12 -0.04 0.11 -0.06 0.17 0.04 -0.02 0.03 0.01 20 8 0.12 -0.04 -0.11 -0.06 -0.17 0.04 -0.02 -0.03 0.01 21 6 0.00 0.18 0.00 -0.12 0.00 0.09 -0.01 0.00 0.01 22 1 0.00 -0.21 0.00 -0.18 0.00 0.08 -0.04 0.00 0.01 23 1 0.00 -0.31 0.00 -0.12 0.00 0.16 -0.02 0.00 0.03 34 35 36 A A A Frequencies -- 1142.7192 1143.9424 1168.6332 Red. masses -- 1.3421 1.1104 2.3203 Frc consts -- 1.0326 0.8561 1.8670 IR Inten -- 7.4269 1.1418 133.7195 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 2 6 -0.05 0.04 -0.05 0.01 0.00 0.02 0.01 -0.01 -0.01 3 6 -0.05 -0.04 -0.05 -0.02 0.00 -0.02 0.01 0.01 -0.01 4 6 0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 5 1 0.04 -0.06 -0.08 0.01 -0.02 -0.01 0.08 -0.18 -0.05 6 1 -0.08 0.06 0.31 -0.05 0.00 0.08 -0.02 -0.02 0.01 7 1 -0.08 -0.06 0.31 0.04 -0.01 -0.07 -0.02 0.02 0.01 8 1 0.04 0.06 -0.08 -0.01 -0.02 0.00 0.08 0.19 -0.05 9 6 0.02 0.03 0.04 -0.06 0.00 -0.01 -0.01 0.03 0.01 10 1 -0.11 0.35 0.29 -0.02 0.51 0.20 0.00 -0.02 -0.02 11 1 0.07 -0.28 -0.19 0.07 -0.42 -0.14 0.00 0.02 0.01 12 6 0.02 -0.03 0.04 0.06 0.00 0.01 -0.01 -0.03 0.01 13 1 -0.11 -0.37 0.30 0.02 0.50 -0.19 0.00 0.02 -0.02 14 1 0.07 0.29 -0.19 -0.07 -0.41 0.13 0.00 -0.02 0.01 15 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.07 -0.01 0.07 16 1 0.10 0.04 0.03 0.01 -0.01 0.02 -0.47 -0.37 0.23 17 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.07 0.01 0.07 18 1 0.11 -0.04 0.03 0.00 -0.02 -0.02 -0.47 0.36 0.23 19 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.12 0.04 -0.10 20 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.12 -0.04 -0.10 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.09 22 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.04 23 1 0.01 0.00 -0.03 0.00 0.01 0.00 -0.03 0.00 -0.06 37 38 39 A A A Frequencies -- 1172.7283 1191.1877 1195.4551 Red. masses -- 1.2322 1.3187 1.0274 Frc consts -- 0.9984 1.1024 0.8651 IR Inten -- 18.1391 1.2000 0.0230 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 -0.02 0.02 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.01 3 6 -0.02 -0.02 0.02 0.01 0.00 0.00 -0.01 -0.01 0.01 4 6 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 5 1 -0.24 0.62 0.19 0.02 -0.03 -0.01 -0.13 0.32 0.11 6 1 0.03 0.03 0.01 -0.02 0.00 0.05 0.30 0.00 -0.49 7 1 0.03 -0.03 0.01 0.02 0.00 -0.05 -0.30 0.00 0.48 8 1 -0.24 -0.62 0.19 -0.02 -0.03 0.01 0.13 0.32 -0.11 9 6 0.01 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 1 -0.01 0.01 0.03 0.02 0.00 -0.01 0.00 -0.05 -0.03 11 1 0.00 -0.04 -0.03 -0.01 0.04 0.00 0.04 -0.17 -0.06 12 6 0.01 0.06 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 13 1 -0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 -0.06 0.04 14 1 0.00 0.04 -0.03 0.01 0.04 0.00 -0.04 -0.18 0.06 15 6 -0.01 0.00 0.01 0.05 0.06 -0.04 0.00 0.01 0.00 16 1 -0.07 -0.06 0.04 -0.37 -0.39 0.22 -0.04 -0.03 0.01 17 6 -0.01 0.00 0.01 -0.05 0.06 0.04 0.00 0.01 0.00 18 1 -0.07 0.06 0.04 0.37 -0.39 -0.22 0.04 -0.03 -0.01 19 8 0.02 0.01 -0.02 -0.03 -0.05 0.03 0.00 0.00 0.00 20 8 0.02 -0.01 -0.02 0.03 -0.05 -0.03 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 0.03 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.00 0.38 0.00 0.00 0.02 0.00 23 1 0.00 0.00 -0.02 0.00 0.38 0.00 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1206.8032 1271.9402 1283.0328 Red. masses -- 1.0634 1.1156 1.1493 Frc consts -- 0.9125 1.0634 1.1147 IR Inten -- 8.3235 16.4832 8.3612 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.02 -0.04 -0.02 6 1 0.14 0.02 -0.24 -0.02 -0.01 0.04 -0.03 0.00 0.07 7 1 0.15 -0.02 -0.25 0.02 -0.01 -0.04 -0.03 0.00 0.07 8 1 -0.01 -0.04 0.00 0.00 0.00 0.00 0.02 0.04 -0.02 9 6 0.00 0.03 0.00 0.02 0.03 -0.06 -0.01 -0.05 0.02 10 1 -0.13 0.33 0.26 -0.38 -0.17 0.22 0.24 0.21 -0.10 11 1 -0.05 0.36 0.30 0.22 -0.19 0.42 -0.17 0.22 -0.22 12 6 0.00 -0.03 0.00 -0.02 0.03 0.06 -0.01 0.05 0.02 13 1 -0.13 -0.34 0.26 0.38 -0.17 -0.22 0.24 -0.20 -0.10 14 1 -0.04 -0.36 0.29 -0.23 -0.19 -0.42 -0.17 -0.22 -0.23 15 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 0.04 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 0.02 17 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.01 0.02 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 -0.04 22 1 -0.01 0.00 0.00 0.00 0.07 0.00 -0.50 0.00 0.02 23 1 -0.01 0.00 0.02 0.00 0.07 0.00 -0.14 0.00 0.48 43 44 45 A A A Frequencies -- 1287.4863 1290.4745 1301.5507 Red. masses -- 1.1384 2.1210 1.5836 Frc consts -- 1.1118 2.0811 1.5806 IR Inten -- 14.3953 23.8605 7.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.01 0.06 -0.04 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.01 -0.06 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.03 0.04 0.02 -0.11 0.21 0.07 0.01 -0.01 -0.01 6 1 0.03 0.00 -0.07 0.17 0.03 -0.37 0.00 0.00 0.00 7 1 0.03 0.00 -0.07 0.17 -0.03 -0.37 0.00 0.00 0.00 8 1 -0.03 -0.04 0.02 -0.10 -0.21 0.07 -0.01 -0.01 0.00 9 6 0.01 0.06 -0.02 -0.03 0.18 0.10 0.00 0.00 -0.01 10 1 -0.23 -0.20 0.09 0.23 0.01 -0.20 -0.04 -0.02 0.02 11 1 0.17 -0.24 0.20 -0.07 -0.05 -0.35 0.03 -0.02 0.06 12 6 0.01 -0.06 -0.02 -0.03 -0.18 0.10 0.00 0.00 0.01 13 1 -0.23 0.20 0.09 0.23 0.00 -0.20 0.04 -0.02 -0.02 14 1 0.17 0.24 0.20 -0.07 0.06 -0.35 -0.03 -0.02 -0.06 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 16 1 -0.02 -0.01 0.01 0.01 0.00 0.01 -0.12 -0.15 0.10 17 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 18 1 -0.02 0.01 0.01 0.01 0.00 0.01 0.12 -0.15 -0.10 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.05 -0.04 -0.03 20 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.04 0.03 21 6 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.14 0.00 22 1 -0.50 0.00 0.02 0.02 0.00 0.00 0.00 -0.64 0.00 23 1 -0.14 0.00 0.48 0.01 0.00 -0.02 0.00 -0.66 0.00 46 47 48 A A A Frequencies -- 1307.0493 1348.4248 1409.4228 Red. masses -- 1.3116 1.8559 3.3304 Frc consts -- 1.3202 1.9882 3.8979 IR Inten -- 0.0084 19.5259 4.8526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.01 0.03 0.01 0.01 0.28 -0.02 2 6 -0.04 -0.02 0.07 -0.03 -0.05 0.06 -0.09 -0.04 0.10 3 6 0.04 -0.02 -0.07 0.03 -0.05 -0.06 -0.09 0.04 0.10 4 6 0.03 0.06 -0.02 0.01 0.03 -0.01 0.01 -0.28 -0.02 5 1 0.19 -0.42 -0.15 0.10 -0.21 -0.07 0.21 -0.21 -0.16 6 1 0.22 0.00 -0.34 0.02 -0.03 0.01 0.33 0.03 -0.38 7 1 -0.22 -0.01 0.34 -0.02 -0.03 -0.01 0.33 -0.02 -0.38 8 1 -0.19 -0.42 0.14 -0.10 -0.21 0.07 0.21 0.22 -0.16 9 6 -0.01 -0.04 0.00 -0.04 0.11 0.13 0.02 0.00 -0.03 10 1 -0.04 0.16 0.11 0.02 -0.38 -0.19 0.01 -0.02 -0.01 11 1 -0.03 0.16 0.14 0.10 -0.42 -0.17 0.02 -0.08 -0.09 12 6 0.01 -0.04 0.00 0.04 0.11 -0.13 0.02 0.00 -0.03 13 1 0.04 0.16 -0.11 -0.02 -0.38 0.18 0.01 0.02 -0.01 14 1 0.03 0.16 -0.14 -0.10 -0.43 0.17 0.02 0.08 -0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.01 16 1 0.01 0.01 0.00 0.01 0.00 0.01 -0.10 0.02 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.01 18 1 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.10 -0.03 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 49 50 51 A A A Frequencies -- 1489.6801 1605.4765 1664.0958 Red. masses -- 5.9775 8.3609 8.5006 Frc consts -- 7.8155 12.6974 13.8693 IR Inten -- 24.1986 8.9619 6.4004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.10 0.18 -0.25 -0.16 -0.26 0.19 0.25 2 6 0.09 -0.09 -0.21 -0.18 0.14 0.23 0.25 -0.15 -0.29 3 6 0.09 0.09 -0.20 -0.18 -0.14 0.22 -0.25 -0.16 0.29 4 6 -0.11 -0.05 0.10 0.17 0.25 -0.15 0.26 0.20 -0.25 5 1 -0.09 0.10 0.15 0.07 -0.06 -0.13 0.03 -0.29 0.03 6 1 0.03 -0.07 0.17 -0.01 0.12 0.00 -0.02 -0.17 0.08 7 1 0.03 0.06 0.17 -0.01 -0.12 0.00 0.02 -0.17 -0.08 8 1 -0.09 -0.11 0.15 0.07 0.06 -0.13 -0.03 -0.29 -0.03 9 6 0.00 -0.02 0.04 0.01 0.01 -0.03 0.02 0.01 -0.05 10 1 -0.07 0.14 0.13 0.05 -0.10 -0.08 0.05 -0.05 -0.05 11 1 0.00 0.11 0.12 -0.01 -0.11 -0.13 -0.02 -0.09 -0.14 12 6 0.00 0.02 0.04 0.01 -0.01 -0.03 -0.02 0.01 0.05 13 1 -0.07 -0.14 0.13 0.05 0.10 -0.08 -0.05 -0.05 0.04 14 1 0.00 -0.11 0.12 -0.01 0.12 -0.13 0.02 -0.09 0.14 15 6 0.07 0.37 0.01 -0.01 0.34 -0.01 -0.01 0.00 0.00 16 1 -0.32 0.14 0.07 -0.16 0.11 0.19 -0.01 -0.01 0.01 17 6 0.07 -0.37 0.01 -0.01 -0.34 -0.01 0.01 0.00 0.00 18 1 -0.33 -0.14 0.07 -0.16 -0.11 0.19 0.01 -0.01 -0.01 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.02 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 22 1 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 23 1 0.02 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2649.9893 2657.0632 2672.2598 Red. masses -- 1.0785 1.0956 1.0895 Frc consts -- 4.4623 4.5575 4.5838 IR Inten -- 0.2653 26.9858 80.9333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.06 0.00 -0.02 10 1 0.30 -0.18 0.37 0.01 0.00 0.01 0.29 -0.18 0.37 11 1 0.43 0.18 -0.15 0.02 0.01 -0.01 0.43 0.18 -0.15 12 6 0.05 0.00 0.02 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 -0.30 -0.17 -0.37 0.01 0.00 0.01 0.30 0.18 0.37 14 1 -0.43 0.17 0.15 0.02 -0.01 -0.01 0.43 -0.18 -0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.03 0.00 -0.72 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.66 0.00 -0.19 0.04 0.00 0.01 55 56 57 A A A Frequencies -- 2697.0400 2732.0096 2733.4014 Red. masses -- 1.0401 1.0532 1.0460 Frc consts -- 4.4578 4.6316 4.6046 IR Inten -- 28.5929 7.5821 40.4870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.14 -0.01 7 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.13 -0.01 8 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 10 1 0.02 -0.01 0.02 -0.31 0.16 -0.35 -0.30 0.15 -0.33 11 1 0.01 0.00 0.00 0.46 0.17 -0.12 0.44 0.16 -0.12 12 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 13 1 0.02 0.01 0.02 0.30 0.15 0.33 -0.32 -0.16 -0.35 14 1 0.01 0.00 0.00 -0.44 0.16 0.12 0.46 -0.17 -0.13 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.02 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.07 0.00 0.68 0.00 0.00 0.00 0.00 0.00 0.02 23 1 -0.68 0.00 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 2737.8871 2741.9652 2751.7499 Red. masses -- 1.0697 1.0703 1.0755 Frc consts -- 4.7245 4.7409 4.7984 IR Inten -- 54.8767 36.7939 187.9831 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 0.11 0.08 0.07 -0.10 -0.03 -0.03 0.04 6 1 -0.11 0.66 -0.05 0.11 -0.64 0.05 -0.02 0.14 -0.01 7 1 0.11 0.63 0.06 0.11 0.67 0.06 0.02 0.14 0.01 8 1 0.08 -0.08 -0.11 0.09 -0.08 -0.11 0.03 -0.02 -0.04 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.05 0.03 -0.06 -0.05 0.02 -0.06 0.00 0.00 0.00 11 1 0.09 0.03 -0.03 0.10 0.04 -0.03 0.01 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.06 0.03 0.07 -0.05 -0.02 -0.06 0.00 0.00 0.00 14 1 -0.10 0.04 0.03 0.10 -0.04 -0.03 -0.01 0.00 0.00 15 6 0.00 0.01 0.01 0.00 0.01 0.01 0.02 -0.04 -0.03 16 1 0.05 -0.10 -0.10 0.03 -0.07 -0.07 -0.22 0.46 0.44 17 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.04 0.03 18 1 -0.05 -0.11 0.10 0.03 0.07 -0.06 0.23 0.49 -0.46 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2758.1300 2759.9477 2770.6808 Red. masses -- 1.0846 1.0705 1.0783 Frc consts -- 4.8614 4.8044 4.8772 IR Inten -- 59.9085 64.0223 156.4596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 0.03 -0.03 0.03 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 -0.01 0.01 0.01 -0.03 0.03 0.03 0.03 -0.02 -0.04 5 1 0.11 0.10 -0.15 -0.37 -0.33 0.47 -0.35 -0.32 0.45 6 1 0.01 -0.05 0.00 0.03 -0.16 0.01 0.03 -0.17 0.01 7 1 0.01 0.05 0.00 -0.03 -0.17 -0.01 0.03 0.17 0.02 8 1 0.12 -0.10 -0.15 0.37 -0.33 -0.48 -0.35 0.31 0.45 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.02 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 15 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 16 1 -0.22 0.47 0.45 0.01 -0.01 -0.02 -0.06 0.13 0.13 17 6 0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 -0.21 -0.45 0.42 -0.01 -0.01 0.01 -0.06 -0.13 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 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 -- 949.545141652.793221777.78183 X 0.99982 0.00000 -0.01905 Y -0.00001 1.00000 -0.00082 Z 0.01905 0.00082 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09122 0.05240 0.04872 Rotational constants (GHZ): 1.90064 1.09193 1.01516 1 imaginary frequencies ignored. Zero-point vibrational energy 470574.5 (Joules/Mol) 112.47000 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.37 233.91 259.85 281.07 307.12 (Kelvin) 325.31 336.42 507.80 662.87 743.88 804.16 812.88 998.92 1111.35 1120.44 1144.52 1184.58 1238.29 1265.86 1326.11 1365.59 1377.66 1409.86 1420.47 1436.52 1458.41 1477.60 1506.02 1514.13 1523.60 1571.42 1590.01 1644.12 1645.88 1681.40 1687.29 1713.85 1719.99 1736.32 1830.04 1846.00 1852.40 1856.70 1872.64 1880.55 1940.08 2027.84 2143.31 2309.92 2394.26 3812.74 3822.92 3844.78 3880.43 3930.75 3932.75 3939.20 3945.07 3959.15 3968.33 3970.94 3986.39 Zero-point correction= 0.179232 (Hartree/Particle) Thermal correction to Energy= 0.188647 Thermal correction to Enthalpy= 0.189592 Thermal correction to Gibbs Free Energy= 0.144880 Sum of electronic and zero-point Energies= 0.171503 Sum of electronic and thermal Energies= 0.180918 Sum of electronic and thermal Enthalpies= 0.181862 Sum of electronic and thermal Free Energies= 0.137151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.378 37.497 94.103 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.413 Vibrational 116.601 31.535 23.722 Vibration 1 0.598 1.968 4.141 Vibration 2 0.623 1.888 2.520 Vibration 3 0.630 1.866 2.322 Vibration 4 0.636 1.846 2.176 Vibration 5 0.644 1.820 2.014 Vibration 6 0.650 1.801 1.910 Vibration 7 0.654 1.789 1.849 Vibration 8 0.729 1.569 1.153 Vibration 9 0.819 1.337 0.764 Vibration 10 0.872 1.212 0.617 Vibration 11 0.914 1.120 0.526 Vibration 12 0.921 1.107 0.514 Q Log10(Q) Ln(Q) Total Bot 0.228979D-66 -66.640205 -153.444743 Total V=0 0.632086D+16 15.800776 36.382632 Vib (Bot) 0.519473D-80 -80.284437 -184.861749 Vib (Bot) 1 0.292696D+01 0.466417 1.073964 Vib (Bot) 2 0.124251D+01 0.094299 0.217133 Vib (Bot) 3 0.111187D+01 0.046053 0.106041 Vib (Bot) 4 0.102248D+01 0.009655 0.022231 Vib (Bot) 5 0.929154D+00 -0.031912 -0.073481 Vib (Bot) 6 0.872591D+00 -0.059189 -0.136288 Vib (Bot) 7 0.840920D+00 -0.075245 -0.173259 Vib (Bot) 8 0.521752D+00 -0.282536 -0.650563 Vib (Bot) 9 0.368962D+00 -0.433019 -0.997063 Vib (Bot) 10 0.313048D+00 -0.504389 -1.161400 Vib (Bot) 11 0.278370D+00 -0.555378 -1.278804 Vib (Bot) 12 0.273759D+00 -0.562631 -1.295507 Vib (V=0) 0.143398D+03 2.156544 4.965627 Vib (V=0) 1 0.346936D+01 0.540249 1.243970 Vib (V=0) 2 0.183934D+01 0.264662 0.609406 Vib (V=0) 3 0.171912D+01 0.235306 0.541811 Vib (V=0) 4 0.163819D+01 0.214363 0.493589 Vib (V=0) 5 0.155514D+01 0.191770 0.441567 Vib (V=0) 6 0.150569D+01 0.177736 0.409252 Vib (V=0) 7 0.147834D+01 0.169774 0.390919 Vib (V=0) 8 0.122265D+01 0.087303 0.201022 Vib (V=0) 9 0.112140D+01 0.049759 0.114574 Vib (V=0) 10 0.108991D+01 0.037392 0.086099 Vib (V=0) 11 0.107227D+01 0.030303 0.069775 Vib (V=0) 12 0.107004D+01 0.029399 0.067695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.597933D+06 5.776653 13.301234 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019887 -0.000023248 0.000001944 2 6 0.002854156 0.005772168 0.017765899 3 6 0.002832700 -0.005795753 0.017571968 4 6 0.000026306 0.000026769 -0.000003030 5 1 -0.000007407 0.000006017 0.000004043 6 1 -0.000000875 -0.000007537 0.000003557 7 1 -0.000000985 0.000006903 0.000000080 8 1 -0.000006890 -0.000006090 0.000004332 9 6 -0.000006608 0.000072356 -0.000046979 10 1 -0.000004533 -0.000014890 0.000006476 11 1 -0.000026842 0.000000702 0.000023788 12 6 -0.000000452 -0.000071718 -0.000045929 13 1 -0.000005020 0.000015704 0.000005104 14 1 -0.000023557 -0.000000019 0.000015934 15 6 -0.002779571 0.005841550 -0.017568270 16 1 -0.000017273 -0.000016755 -0.000000205 17 6 -0.002801183 -0.005824639 -0.017773566 18 1 -0.000017807 0.000017836 0.000001353 19 8 -0.000034806 0.000005835 0.000011280 20 8 -0.000034008 -0.000006066 0.000006044 21 6 0.000029288 0.000001371 0.000003130 22 1 -0.000001080 -0.000000179 0.000014634 23 1 0.000006561 -0.000000318 -0.000001587 ------------------------------------------------------------------- Cartesian Forces: Max 0.017773566 RMS 0.004529568 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017819875 RMS 0.002199195 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 --- 0.00197 0.00324 0.00370 0.00812 0.01200 Eigenvalues --- 0.01249 0.01354 0.01638 0.01957 0.02072 Eigenvalues --- 0.02410 0.02648 0.02711 0.02969 0.03072 Eigenvalues --- 0.03173 0.03639 0.04058 0.04390 0.04927 Eigenvalues --- 0.05010 0.05509 0.05935 0.06357 0.06956 Eigenvalues --- 0.07606 0.07696 0.09612 0.09849 0.10168 Eigenvalues --- 0.10482 0.10674 0.10723 0.13152 0.14771 Eigenvalues --- 0.15920 0.18357 0.19544 0.23527 0.23865 Eigenvalues --- 0.24610 0.24849 0.24916 0.25029 0.26343 Eigenvalues --- 0.26428 0.26580 0.27174 0.27921 0.28084 Eigenvalues --- 0.29983 0.30584 0.32093 0.32918 0.36125 Eigenvalues --- 0.38499 0.40837 0.41853 0.56564 0.56829 Eigenvalues --- 0.643881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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= 55.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031218 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 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 2.59126 0.00005 0.00000 0.00003 0.00003 2.59129 R2 2.69947 0.00006 0.00000 -0.00002 -0.00002 2.69944 R3 2.05109 0.00000 0.00000 -0.00001 -0.00001 2.05107 R4 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R5 2.84672 -0.00011 0.00000 0.00005 0.00005 2.84677 R6 4.14873 0.01782 0.00000 0.00000 0.00000 4.14873 R7 2.59082 0.00006 0.00000 0.00004 0.00004 2.59086 R8 2.06067 -0.00001 0.00000 -0.00004 -0.00004 2.06062 R9 2.84636 -0.00009 0.00000 0.00007 0.00007 2.84643 R10 4.15986 0.01769 0.00000 0.00000 0.00000 4.15986 R11 2.05119 0.00000 0.00000 -0.00002 -0.00002 2.05117 R12 2.09895 0.00001 0.00000 0.00011 0.00011 2.09906 R13 2.09523 0.00054 0.00000 0.00001 0.00001 2.09524 R14 2.91086 -0.00003 0.00000 -0.00022 -0.00022 2.91064 R15 4.45672 0.00090 0.00000 -0.00004 -0.00004 4.45668 R16 2.09897 0.00001 0.00000 0.00009 0.00009 2.09907 R17 2.09511 0.00054 0.00000 0.00003 0.00003 2.09515 R18 4.46005 0.00092 0.00000 -0.00134 -0.00134 4.45872 R19 2.02527 0.00000 0.00000 0.00000 0.00000 2.02527 R20 2.60758 -0.00020 0.00000 -0.00015 -0.00015 2.60742 R21 2.66872 -0.00024 0.00000 0.00014 0.00014 2.66886 R22 2.02559 0.00000 0.00000 -0.00001 -0.00001 2.02559 R23 2.66938 -0.00024 0.00000 0.00015 0.00015 2.66952 R24 2.74684 0.00004 0.00000 -0.00007 -0.00007 2.74677 R25 2.74706 0.00004 0.00000 -0.00007 -0.00007 2.74699 R26 2.07360 0.00001 0.00000 0.00006 0.00006 2.07366 R27 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A1 2.06339 0.00000 0.00000 0.00001 0.00001 2.06340 A2 2.12679 -0.00001 0.00000 -0.00009 -0.00009 2.12670 A3 2.07724 0.00000 0.00000 0.00010 0.00010 2.07734 A4 2.11541 0.00005 0.00000 0.00002 0.00002 2.11543 A5 2.11660 -0.00007 0.00000 -0.00001 -0.00001 2.11659 A6 1.99899 0.00003 0.00000 -0.00001 -0.00001 1.99898 A7 2.11551 0.00005 0.00000 0.00005 0.00005 2.11556 A8 2.11750 -0.00008 0.00000 -0.00007 -0.00007 2.11743 A9 1.99918 0.00003 0.00000 0.00002 0.00002 1.99920 A10 2.06375 0.00001 0.00000 0.00000 0.00000 2.06375 A11 2.07706 0.00000 0.00000 0.00010 0.00010 2.07716 A12 2.12669 -0.00001 0.00000 -0.00008 -0.00008 2.12661 A13 1.87741 -0.00051 0.00000 -0.00021 -0.00021 1.87720 A14 1.92038 0.00080 0.00000 0.00033 0.00033 1.92071 A15 1.97521 0.00004 0.00000 0.00004 0.00004 1.97524 A16 1.84446 -0.00013 0.00000 -0.00035 -0.00035 1.84412 A17 1.91115 0.00033 0.00000 0.00007 0.00007 1.91122 A18 1.92987 -0.00055 0.00000 0.00009 0.00009 1.92996 A19 1.90827 0.00316 0.00000 -0.00067 -0.00067 1.90760 A20 1.97521 0.00006 0.00000 0.00004 0.00004 1.97525 A21 1.87713 -0.00053 0.00000 -0.00017 -0.00017 1.87697 A22 1.92062 0.00080 0.00000 0.00025 0.00025 1.92087 A23 1.91112 0.00033 0.00000 0.00009 0.00009 1.91121 A24 1.92990 -0.00056 0.00000 0.00008 0.00008 1.92998 A25 1.84450 -0.00011 0.00000 -0.00034 -0.00034 1.84416 A26 1.90581 0.00316 0.00000 -0.00021 -0.00021 1.90559 A27 2.34207 0.00010 0.00000 0.00035 0.00035 2.34242 A28 1.94459 -0.00011 0.00000 -0.00025 -0.00025 1.94433 A29 1.91400 0.00011 0.00000 0.00000 0.00000 1.91400 A30 2.34073 0.00010 0.00000 0.00039 0.00039 2.34113 A31 1.91354 0.00012 0.00000 0.00000 0.00000 1.91354 A32 1.94391 -0.00012 0.00000 -0.00025 -0.00025 1.94366 A33 1.58755 0.00088 0.00000 0.00054 0.00054 1.58809 A34 1.54459 -0.00057 0.00000 -0.00027 -0.00027 1.54432 A35 1.86891 -0.00017 0.00000 -0.00002 -0.00002 1.86889 A36 1.58786 0.00088 0.00000 0.00051 0.00051 1.58838 A37 1.54605 -0.00057 0.00000 -0.00022 -0.00022 1.54583 A38 1.86886 -0.00016 0.00000 -0.00002 -0.00002 1.86885 A39 1.85921 0.00010 0.00000 0.00004 0.00004 1.85925 A40 1.89723 -0.00002 0.00000 -0.00004 -0.00004 1.89719 A41 1.89023 -0.00003 0.00000 -0.00001 -0.00001 1.89021 A42 1.89710 -0.00002 0.00000 -0.00004 -0.00004 1.89706 A43 1.89016 -0.00003 0.00000 -0.00002 -0.00002 1.89014 A44 2.02325 0.00002 0.00000 0.00008 0.00008 2.02333 D1 -2.94405 0.00003 0.00000 -0.00004 -0.00004 -2.94409 D2 0.55761 0.00002 0.00000 -0.00002 -0.00002 0.55759 D3 0.00573 0.00001 0.00000 0.00008 0.00008 0.00581 D4 -2.77579 0.00001 0.00000 0.00010 0.00010 -2.77569 D5 -0.00071 0.00000 0.00000 -0.00010 -0.00010 -0.00081 D6 2.95513 -0.00002 0.00000 0.00004 0.00004 2.95517 D7 -2.95606 0.00001 0.00000 -0.00019 -0.00019 -2.95625 D8 -0.00022 0.00000 0.00000 -0.00006 -0.00006 -0.00028 D9 -0.53288 -0.00003 0.00000 0.00021 0.00021 -0.53266 D10 1.58030 0.00006 0.00000 0.00024 0.00024 1.58054 D11 -2.70176 0.00005 0.00000 -0.00012 -0.00012 -2.70188 D12 2.94637 -0.00004 0.00000 0.00022 0.00022 2.94659 D13 -1.22363 0.00005 0.00000 0.00025 0.00025 -1.22338 D14 0.77749 0.00004 0.00000 -0.00011 -0.00011 0.77737 D15 2.94234 -0.00002 0.00000 0.00001 0.00001 2.94235 D16 -0.00794 -0.00001 0.00000 -0.00015 -0.00015 -0.00809 D17 -0.55533 -0.00002 0.00000 0.00002 0.00002 -0.55530 D18 2.77758 -0.00001 0.00000 -0.00014 -0.00014 2.77744 D19 -1.58478 -0.00005 0.00000 0.00022 0.00022 -1.58456 D20 2.69730 -0.00004 0.00000 0.00058 0.00058 2.69787 D21 0.52863 0.00004 0.00000 0.00019 0.00019 0.52881 D22 1.22288 -0.00005 0.00000 0.00024 0.00024 1.22312 D23 -0.77823 -0.00003 0.00000 0.00059 0.00059 -0.77764 D24 -2.94690 0.00004 0.00000 0.00021 0.00021 -2.94669 D25 -0.75471 -0.00108 0.00000 -0.00031 -0.00031 -0.75502 D26 -2.77667 -0.00081 0.00000 -0.00003 -0.00003 -2.77671 D27 1.43995 -0.00084 0.00000 0.00004 0.00004 1.43999 D28 0.00246 -0.00001 0.00000 -0.00028 -0.00028 0.00218 D29 -2.09140 0.00039 0.00000 -0.00016 -0.00016 -2.09156 D30 2.16628 0.00065 0.00000 0.00015 0.00015 2.16643 D31 2.09670 -0.00040 0.00000 -0.00047 -0.00047 2.09623 D32 0.00283 0.00000 0.00000 -0.00035 -0.00035 0.00248 D33 -2.02267 0.00026 0.00000 -0.00004 -0.00004 -2.02272 D34 -2.16102 -0.00067 0.00000 -0.00080 -0.00080 -2.16182 D35 2.02830 -0.00027 0.00000 -0.00068 -0.00068 2.02762 D36 0.00279 -0.00001 0.00000 -0.00037 -0.00037 0.00242 D37 0.03846 -0.00036 0.00000 0.00013 0.00013 0.03859 D38 -1.83010 -0.00018 0.00000 0.00016 0.00016 -1.82994 D39 0.75143 0.00112 0.00000 0.00007 0.00007 0.75150 D40 -1.44342 0.00086 0.00000 -0.00022 -0.00022 -1.44365 D41 2.77320 0.00083 0.00000 -0.00018 -0.00018 2.77302 D42 -0.03670 0.00038 0.00000 0.00007 0.00007 -0.03663 D43 1.83190 0.00019 0.00000 0.00004 0.00004 1.83194 D44 0.00580 0.00000 0.00000 -0.00006 -0.00006 0.00574 D45 2.66317 0.00025 0.00000 0.00023 0.00023 2.66340 D46 -2.65835 -0.00025 0.00000 -0.00024 -0.00024 -2.65860 D47 -0.00098 0.00001 0.00000 0.00005 0.00005 -0.00093 D48 1.94085 0.00032 0.00000 -0.00019 -0.00019 1.94066 D49 -2.79219 -0.00001 0.00000 -0.00026 -0.00026 -2.79245 D50 -1.56249 0.00056 0.00000 0.00010 0.00010 -1.56239 D51 -0.01235 0.00023 0.00000 0.00004 0.00004 -0.01231 D52 1.56243 -0.00056 0.00000 -0.00023 -0.00023 1.56220 D53 0.01391 -0.00024 0.00000 -0.00011 -0.00011 0.01379 D54 -1.94627 -0.00032 0.00000 0.00017 0.00017 -1.94610 D55 2.78839 0.00000 0.00000 0.00029 0.00029 2.78868 D56 -1.60123 -0.00038 0.00000 -0.00035 -0.00035 -1.60158 D57 0.44019 -0.00037 0.00000 -0.00040 -0.00040 0.43979 D58 2.65214 -0.00039 0.00000 -0.00034 -0.00034 2.65180 D59 -0.02096 0.00037 0.00000 0.00013 0.00013 -0.02083 D60 2.02046 0.00038 0.00000 0.00008 0.00008 2.02054 D61 -2.05078 0.00037 0.00000 0.00014 0.00014 -2.05064 D62 1.60143 0.00038 0.00000 0.00037 0.00037 1.60180 D63 -0.44007 0.00037 0.00000 0.00042 0.00042 -0.43966 D64 -2.65189 0.00038 0.00000 0.00036 0.00036 -2.65153 D65 0.02038 -0.00036 0.00000 -0.00010 -0.00010 0.02028 D66 -2.02112 -0.00038 0.00000 -0.00005 -0.00005 -2.02118 D67 2.05025 -0.00036 0.00000 -0.00011 -0.00011 2.05014 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001478 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-1.043714D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3712 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4285 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5064 -DE/DX = -0.0001 ! ! R6 R(2,17) 2.1954 -DE/DX = 0.0178 ! ! R7 R(3,4) 1.371 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5062 -DE/DX = -0.0001 ! ! R10 R(3,15) 2.2013 -DE/DX = 0.0177 ! ! R11 R(4,8) 1.0854 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1107 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1087 -DE/DX = 0.0005 ! ! R14 R(9,12) 1.5404 -DE/DX = 0.0 ! ! R15 R(11,20) 2.3584 -DE/DX = 0.0009 ! ! R16 R(12,13) 1.1107 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1087 -DE/DX = 0.0005 ! ! R18 R(14,19) 2.3602 -DE/DX = 0.0009 ! ! R19 R(15,16) 1.0717 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3799 -DE/DX = -0.0002 ! ! R21 R(15,20) 1.4122 -DE/DX = -0.0002 ! ! R22 R(17,18) 1.0719 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4126 -DE/DX = -0.0002 ! ! R24 R(19,21) 1.4536 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4537 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0973 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2234 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.856 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.0173 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.2041 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.2724 -DE/DX = -0.0001 ! ! A6 A(6,2,12) 114.5338 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2096 -DE/DX = 0.0 ! ! A8 A(4,3,9) 121.3237 -DE/DX = -0.0001 ! ! A9 A(7,3,9) 114.5448 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.2442 -DE/DX = 0.0 ! ! A11 A(1,4,8) 119.0069 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.8504 -DE/DX = 0.0 ! ! A13 A(3,9,10) 107.5676 -DE/DX = -0.0005 ! ! A14 A(3,9,11) 110.0299 -DE/DX = 0.0008 ! ! A15 A(3,9,12) 113.171 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.68 -DE/DX = -0.0001 ! ! A17 A(10,9,12) 109.5006 -DE/DX = 0.0003 ! ! A18 A(11,9,12) 110.5736 -DE/DX = -0.0005 ! ! A19 A(9,11,20) 109.3357 -DE/DX = 0.0032 ! ! A20 A(2,12,9) 113.171 -DE/DX = 0.0001 ! ! A21 A(2,12,13) 107.5519 -DE/DX = -0.0005 ! ! A22 A(2,12,14) 110.0433 -DE/DX = 0.0008 ! ! A23 A(9,12,13) 109.4989 -DE/DX = 0.0003 ! ! A24 A(9,12,14) 110.5752 -DE/DX = -0.0006 ! ! A25 A(13,12,14) 105.6819 -DE/DX = -0.0001 ! ! A26 A(12,14,19) 109.1946 -DE/DX = 0.0032 ! ! A27 A(16,15,17) 134.1905 -DE/DX = 0.0001 ! ! A28 A(16,15,20) 111.4166 -DE/DX = -0.0001 ! ! A29 A(17,15,20) 109.6639 -DE/DX = 0.0001 ! ! A30 A(15,17,18) 134.1142 -DE/DX = 0.0001 ! ! A31 A(15,17,19) 109.6379 -DE/DX = 0.0001 ! ! A32 A(18,17,19) 111.3779 -DE/DX = -0.0001 ! ! A33 A(14,19,17) 90.9598 -DE/DX = 0.0009 ! ! A34 A(14,19,21) 88.4983 -DE/DX = -0.0006 ! ! A35 A(17,19,21) 107.0804 -DE/DX = -0.0002 ! ! A36 A(11,20,15) 90.9778 -DE/DX = 0.0009 ! ! A37 A(11,20,21) 88.5819 -DE/DX = -0.0006 ! ! A38 A(15,20,21) 107.078 -DE/DX = -0.0002 ! ! A39 A(19,21,20) 106.5249 -DE/DX = 0.0001 ! ! A40 A(19,21,22) 108.7035 -DE/DX = 0.0 ! ! A41 A(19,21,23) 108.3021 -DE/DX = 0.0 ! ! A42 A(20,21,22) 108.6959 -DE/DX = 0.0 ! ! A43 A(20,21,23) 108.2984 -DE/DX = 0.0 ! ! A44 A(22,21,23) 115.9238 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -168.6817 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 31.9489 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.3282 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -159.0412 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0406 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 169.3165 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -169.3697 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.0125 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -30.5316 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 90.5447 -DE/DX = 0.0001 ! ! D11 D(1,2,12,14) -154.7996 -DE/DX = 0.0001 ! ! D12 D(6,2,12,9) 168.8147 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -70.109 -DE/DX = 0.0001 ! ! D14 D(6,2,12,14) 44.5467 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 168.5835 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.4549 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) -31.8179 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) 159.1437 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -90.8012 -DE/DX = -0.0001 ! ! D20 D(4,3,9,11) 154.5437 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) 30.2881 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 70.0658 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) -44.5894 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) -168.8449 -DE/DX = 0.0 ! ! D25 D(3,9,11,20) -43.2416 -DE/DX = -0.0011 ! ! D26 D(10,9,11,20) -159.0916 -DE/DX = -0.0008 ! ! D27 D(12,9,11,20) 82.5032 -DE/DX = -0.0008 ! ! D28 D(3,9,12,2) 0.141 -DE/DX = 0.0 ! ! D29 D(3,9,12,13) -119.8287 -DE/DX = 0.0004 ! ! D30 D(3,9,12,14) 124.1185 -DE/DX = 0.0007 ! ! D31 D(10,9,12,2) 120.1319 -DE/DX = -0.0004 ! ! D32 D(10,9,12,13) 0.1622 -DE/DX = 0.0 ! ! D33 D(10,9,12,14) -115.8907 -DE/DX = 0.0003 ! ! D34 D(11,9,12,2) -123.8175 -DE/DX = -0.0007 ! ! D35 D(11,9,12,13) 116.2128 -DE/DX = -0.0003 ! ! D36 D(11,9,12,14) 0.1599 -DE/DX = 0.0 ! ! D37 D(9,11,20,15) 2.2036 -DE/DX = -0.0004 ! ! D38 D(9,11,20,21) -104.857 -DE/DX = -0.0002 ! ! D39 D(2,12,14,19) 43.0537 -DE/DX = 0.0011 ! ! D40 D(9,12,14,19) -82.702 -DE/DX = 0.0009 ! ! D41 D(13,12,14,19) 158.8929 -DE/DX = 0.0008 ! ! D42 D(12,14,19,17) -2.1025 -DE/DX = 0.0004 ! ! D43 D(12,14,19,21) 104.9601 -DE/DX = 0.0002 ! ! D44 D(16,15,17,18) 0.3324 -DE/DX = 0.0 ! ! D45 D(16,15,17,19) 152.5884 -DE/DX = 0.0003 ! ! D46 D(20,15,17,18) -152.3124 -DE/DX = -0.0002 ! ! D47 D(20,15,17,19) -0.0564 -DE/DX = 0.0 ! ! D48 D(16,15,20,11) 111.2027 -DE/DX = 0.0003 ! ! D49 D(16,15,20,21) -159.9805 -DE/DX = 0.0 ! ! D50 D(17,15,20,11) -89.5243 -DE/DX = 0.0006 ! ! D51 D(17,15,20,21) -0.7075 -DE/DX = 0.0002 ! ! D52 D(15,17,19,14) 89.5206 -DE/DX = -0.0006 ! ! D53 D(15,17,19,21) 0.7968 -DE/DX = -0.0002 ! ! D54 D(18,17,19,14) -111.5132 -DE/DX = -0.0003 ! ! D55 D(18,17,19,21) 159.7631 -DE/DX = 0.0 ! ! D56 D(14,19,21,20) -91.7437 -DE/DX = -0.0004 ! ! D57 D(14,19,21,22) 25.221 -DE/DX = -0.0004 ! ! D58 D(14,19,21,23) 151.9563 -DE/DX = -0.0004 ! ! D59 D(17,19,21,20) -1.2008 -DE/DX = 0.0004 ! ! D60 D(17,19,21,22) 115.7638 -DE/DX = 0.0004 ! ! D61 D(17,19,21,23) -117.5009 -DE/DX = 0.0004 ! ! D62 D(11,20,21,19) 91.7553 -DE/DX = 0.0004 ! ! D63 D(11,20,21,22) -25.2144 -DE/DX = 0.0004 ! ! D64 D(11,20,21,23) -151.9421 -DE/DX = 0.0004 ! ! D65 D(15,20,21,19) 1.1679 -DE/DX = -0.0004 ! ! D66 D(15,20,21,22) -115.8018 -DE/DX = -0.0004 ! ! D67 D(15,20,21,23) 117.4704 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- 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,1.2838843394,0.7153405267,0.0885588612|C,0.08 32508359,1.3637651459,-0.0467611236|C,0.0839073233,-1.3620044044,-0.04 77204393|C,1.2840495735,-0.713155564,0.0875841769|H,2.2303952144,1.241 9916832,0.0190874744|H,0.0388229602,2.4369697307,-0.2352694869|H,0.039 9078754,-2.4346201318,-0.2391792066|H,2.2308065676,-1.2393451949,0.017 1769247|C,-1.1915756708,-0.7699214617,0.4920108913|H,-1.3208954687,-1. 1422595512,1.5304392235|H,-2.0608172626,-1.1585151085,-0.0760892216|C, -1.1912856267,0.7704370136,0.4943647859|H,-1.3175265657,1.1396210478,1 .5343100905|H,-2.0619033162,1.1610968562,-0.0700786127|C,-0.2481576254 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 14:34:50 2017.