Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7356. 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 22-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60102 -0.67066 1.46975 C -0.72397 -1.30239 0.09892 C -2.04022 -0.77333 -0.53661 C -2.04013 0.77323 -0.53687 C -0.72407 1.30238 0.09894 C -0.60115 0.67071 1.46975 H -0.52338 -1.3095 2.33482 H -0.70694 -2.40845 0.14463 H -2.15655 -1.16561 -1.56062 H -2.15588 1.16519 -1.56111 H -0.70716 2.40844 0.14464 H -0.52361 1.3096 2.33478 C 0.42788 0.77941 -0.80237 O 1.72286 1.15208 -0.28323 C 2.3257 -0.00007 0.33548 C 0.42785 -0.77933 -0.80243 H 3.38867 0.00002 0.05966 H 2.10697 -0.00008 1.4125 O 1.72289 -1.15204 -0.2834 H -2.90179 1.15597 0.03831 H -2.90162 -1.15574 0.03924 H 0.40504 1.2337 -1.81054 H 0.40496 -1.23362 -1.81063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,6) 1.3414 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5544 estimate D2E/DX2 ! ! R5 R(2,8) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5533 estimate D2E/DX2 ! ! R7 R(3,4) 1.5466 estimate D2E/DX2 ! ! R8 R(3,9) 1.1027 estimate D2E/DX2 ! ! R9 R(3,21) 1.1045 estimate D2E/DX2 ! ! R10 R(4,5) 1.5544 estimate D2E/DX2 ! ! R11 R(4,10) 1.1028 estimate D2E/DX2 ! ! R12 R(4,20) 1.1044 estimate D2E/DX2 ! ! R13 R(5,6) 1.5143 estimate D2E/DX2 ! ! R14 R(5,11) 1.1071 estimate D2E/DX2 ! ! R15 R(5,13) 1.5533 estimate D2E/DX2 ! ! R16 R(6,12) 1.0782 estimate D2E/DX2 ! ! R17 R(13,14) 1.4441 estimate D2E/DX2 ! ! R18 R(13,16) 1.5587 estimate D2E/DX2 ! ! R19 R(13,22) 1.106 estimate D2E/DX2 ! ! R20 R(14,15) 1.44 estimate D2E/DX2 ! ! R21 R(15,17) 1.0982 estimate D2E/DX2 ! ! R22 R(15,18) 1.099 estimate D2E/DX2 ! ! R23 R(15,19) 1.4399 estimate D2E/DX2 ! ! R24 R(16,19) 1.4441 estimate D2E/DX2 ! ! R25 R(16,23) 1.1061 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6545 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0092 estimate D2E/DX2 ! ! A3 A(6,1,7) 126.3363 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.2687 estimate D2E/DX2 ! ! A5 A(1,2,8) 112.2175 estimate D2E/DX2 ! ! A6 A(1,2,16) 108.941 estimate D2E/DX2 ! ! A7 A(3,2,8) 111.7113 estimate D2E/DX2 ! ! A8 A(3,2,16) 106.0245 estimate D2E/DX2 ! ! A9 A(8,2,16) 110.4244 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.8997 estimate D2E/DX2 ! ! A11 A(2,3,9) 110.3598 estimate D2E/DX2 ! ! A12 A(2,3,21) 109.2326 estimate D2E/DX2 ! ! A13 A(4,3,9) 110.829 estimate D2E/DX2 ! ! A14 A(4,3,21) 110.2655 estimate D2E/DX2 ! ! A15 A(9,3,21) 106.1835 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.9008 estimate D2E/DX2 ! ! A17 A(3,4,10) 110.8294 estimate D2E/DX2 ! ! A18 A(3,4,20) 110.2682 estimate D2E/DX2 ! ! A19 A(5,4,10) 110.3512 estimate D2E/DX2 ! ! A20 A(5,4,20) 109.242 estimate D2E/DX2 ! ! A21 A(10,4,20) 106.1785 estimate D2E/DX2 ! ! A22 A(4,5,6) 107.2766 estimate D2E/DX2 ! ! A23 A(4,5,11) 111.7094 estimate D2E/DX2 ! ! A24 A(4,5,13) 106.0176 estimate D2E/DX2 ! ! A25 A(6,5,11) 112.2167 estimate D2E/DX2 ! ! A26 A(6,5,13) 108.9423 estimate D2E/DX2 ! ! A27 A(11,5,13) 110.4247 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.6536 estimate D2E/DX2 ! ! A29 A(1,6,12) 126.3386 estimate D2E/DX2 ! ! A30 A(5,6,12) 119.0078 estimate D2E/DX2 ! ! A31 A(5,13,14) 111.6878 estimate D2E/DX2 ! ! A32 A(5,13,16) 109.675 estimate D2E/DX2 ! ! A33 A(5,13,22) 112.0428 estimate D2E/DX2 ! ! A34 A(14,13,16) 104.9574 estimate D2E/DX2 ! ! A35 A(14,13,22) 103.899 estimate D2E/DX2 ! ! A36 A(16,13,22) 114.2489 estimate D2E/DX2 ! ! A37 A(13,14,15) 108.8678 estimate D2E/DX2 ! ! A38 A(14,15,17) 107.2918 estimate D2E/DX2 ! ! A39 A(14,15,18) 109.7398 estimate D2E/DX2 ! ! A40 A(14,15,19) 106.2704 estimate D2E/DX2 ! ! A41 A(17,15,18) 116.0257 estimate D2E/DX2 ! ! A42 A(17,15,19) 107.2975 estimate D2E/DX2 ! ! A43 A(18,15,19) 109.747 estimate D2E/DX2 ! ! A44 A(2,16,13) 109.6781 estimate D2E/DX2 ! ! A45 A(2,16,19) 111.686 estimate D2E/DX2 ! ! A46 A(2,16,23) 112.0421 estimate D2E/DX2 ! ! A47 A(13,16,19) 104.9548 estimate D2E/DX2 ! ! A48 A(13,16,23) 114.2526 estimate D2E/DX2 ! ! A49 A(19,16,23) 103.8967 estimate D2E/DX2 ! ! A50 A(15,19,16) 108.8701 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.6592 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.2864 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 56.6907 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.3369 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.7174 estimate D2E/DX2 ! ! D6 D(7,1,2,16) -123.3131 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0068 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.9985 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 179.9974 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0027 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 54.7637 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 177.2903 estimate D2E/DX2 ! ! D13 D(1,2,3,21) -66.3293 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 178.1299 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -59.3435 estimate D2E/DX2 ! ! D16 D(8,2,3,21) 57.0368 estimate D2E/DX2 ! ! D17 D(16,2,3,4) -61.528 estimate D2E/DX2 ! ! D18 D(16,2,3,9) 60.9987 estimate D2E/DX2 ! ! D19 D(16,2,3,21) 177.379 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -53.7609 estimate D2E/DX2 ! ! D21 D(1,2,16,19) 62.1614 estimate D2E/DX2 ! ! D22 D(1,2,16,23) 178.256 estimate D2E/DX2 ! ! D23 D(3,2,16,13) 61.396 estimate D2E/DX2 ! ! D24 D(3,2,16,19) 177.3182 estimate D2E/DX2 ! ! D25 D(3,2,16,23) -66.5872 estimate D2E/DX2 ! ! D26 D(8,2,16,13) -177.4289 estimate D2E/DX2 ! ! D27 D(8,2,16,19) -61.5066 estimate D2E/DX2 ! ! D28 D(8,2,16,23) 54.588 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -0.0205 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 122.2184 estimate D2E/DX2 ! ! D31 D(2,3,4,20) -120.505 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -122.2692 estimate D2E/DX2 ! ! D33 D(9,3,4,10) -0.0303 estimate D2E/DX2 ! ! D34 D(9,3,4,20) 117.2462 estimate D2E/DX2 ! ! D35 D(21,3,4,5) 120.45 estimate D2E/DX2 ! ! D36 D(21,3,4,10) -117.3111 estimate D2E/DX2 ! ! D37 D(21,3,4,20) -0.0345 estimate D2E/DX2 ! ! D38 D(3,4,5,6) -54.7369 estimate D2E/DX2 ! ! D39 D(3,4,5,11) -178.1062 estimate D2E/DX2 ! ! D40 D(3,4,5,13) 61.5567 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -177.2591 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 59.3716 estimate D2E/DX2 ! ! D43 D(10,4,5,13) -60.9655 estimate D2E/DX2 ! ! D44 D(20,4,5,6) 66.366 estimate D2E/DX2 ! ! D45 D(20,4,5,11) -57.0033 estimate D2E/DX2 ! ! D46 D(20,4,5,13) -177.3404 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 57.6628 estimate D2E/DX2 ! ! D48 D(4,5,6,12) -122.342 estimate D2E/DX2 ! ! D49 D(11,5,6,1) -179.2803 estimate D2E/DX2 ! ! D50 D(11,5,6,12) 0.7148 estimate D2E/DX2 ! ! D51 D(13,5,6,1) -56.6838 estimate D2E/DX2 ! ! D52 D(13,5,6,12) 123.3113 estimate D2E/DX2 ! ! D53 D(4,5,13,14) -177.3173 estimate D2E/DX2 ! ! D54 D(4,5,13,16) -61.3927 estimate D2E/DX2 ! ! D55 D(4,5,13,22) 66.5837 estimate D2E/DX2 ! ! D56 D(6,5,13,14) -62.1541 estimate D2E/DX2 ! ! D57 D(6,5,13,16) 53.7704 estimate D2E/DX2 ! ! D58 D(6,5,13,22) -178.2532 estimate D2E/DX2 ! ! D59 D(11,5,13,14) 61.514 estimate D2E/DX2 ! ! D60 D(11,5,13,16) 177.4385 estimate D2E/DX2 ! ! D61 D(11,5,13,22) -54.5851 estimate D2E/DX2 ! ! D62 D(5,13,14,15) 103.8861 estimate D2E/DX2 ! ! D63 D(16,13,14,15) -14.8835 estimate D2E/DX2 ! ! D64 D(22,13,14,15) -135.1509 estimate D2E/DX2 ! ! D65 D(5,13,16,2) -0.0062 estimate D2E/DX2 ! ! D66 D(5,13,16,19) -120.1199 estimate D2E/DX2 ! ! D67 D(5,13,16,23) 126.7393 estimate D2E/DX2 ! ! D68 D(14,13,16,2) 120.1096 estimate D2E/DX2 ! ! D69 D(14,13,16,19) -0.0042 estimate D2E/DX2 ! ! D70 D(14,13,16,23) -113.145 estimate D2E/DX2 ! ! D71 D(22,13,16,2) -126.7471 estimate D2E/DX2 ! ! D72 D(22,13,16,19) 113.1392 estimate D2E/DX2 ! ! D73 D(22,13,16,23) -0.0017 estimate D2E/DX2 ! ! D74 D(13,14,15,17) 138.9743 estimate D2E/DX2 ! ! D75 D(13,14,15,18) -94.1597 estimate D2E/DX2 ! ! D76 D(13,14,15,19) 24.4387 estimate D2E/DX2 ! ! D77 D(14,15,19,16) -24.442 estimate D2E/DX2 ! ! D78 D(17,15,19,16) -138.9738 estimate D2E/DX2 ! ! D79 D(18,15,19,16) 94.1517 estimate D2E/DX2 ! ! D80 D(2,16,19,15) -103.8793 estimate D2E/DX2 ! ! D81 D(13,16,19,15) 14.8915 estimate D2E/DX2 ! ! D82 D(23,16,19,15) 135.1608 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601016 -0.670659 1.469750 2 6 0 -0.723970 -1.302394 0.098918 3 6 0 -2.040217 -0.773331 -0.536605 4 6 0 -2.040127 0.773230 -0.536868 5 6 0 -0.724068 1.302378 0.098935 6 6 0 -0.601152 0.670710 1.469749 7 1 0 -0.523384 -1.309501 2.334816 8 1 0 -0.706940 -2.408449 0.144632 9 1 0 -2.156553 -1.165607 -1.560618 10 1 0 -2.155879 1.165192 -1.561105 11 1 0 -0.707159 2.408441 0.144639 12 1 0 -0.523612 1.309600 2.334780 13 6 0 0.427881 0.779409 -0.802371 14 8 0 1.722862 1.152084 -0.283227 15 6 0 2.325698 -0.000065 0.335478 16 6 0 0.427852 -0.779331 -0.802432 17 1 0 3.388672 0.000022 0.059664 18 1 0 2.106971 -0.000080 1.412503 19 8 0 1.722889 -1.152036 -0.283399 20 1 0 -2.901794 1.155972 0.038308 21 1 0 -2.901617 -1.155738 0.039244 22 1 0 0.405037 1.233697 -1.810539 23 1 0 0.404962 -1.233616 -1.810632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514393 0.000000 3 C 2.471295 1.554446 0.000000 4 C 2.860485 2.538643 1.546561 0.000000 5 C 2.405650 2.604772 2.538647 1.554431 0.000000 6 C 1.341369 2.405702 2.860353 2.471370 1.514346 7 H 1.078186 2.244889 3.291401 3.858088 3.444031 8 H 2.187938 1.107130 2.217053 3.516378 3.711148 9 H 3.442063 2.196603 1.102732 2.195611 3.301072 10 H 3.869629 3.300761 2.195643 1.102767 2.196505 11 H 3.353810 3.711155 3.516363 2.217018 1.107136 12 H 2.162335 3.444087 3.857920 3.291485 2.244825 13 C 2.885110 2.544206 2.927993 2.482256 1.553330 14 O 3.434491 3.486758 4.234641 3.790508 2.481149 15 C 3.209661 3.324529 4.518814 4.518783 3.324663 16 C 2.496636 1.553293 2.482351 2.927779 2.544188 17 H 4.284363 4.314122 5.516017 5.515937 4.314198 18 H 2.790367 3.381679 4.647161 4.647201 3.381810 19 O 2.950558 2.481107 3.790580 4.234523 3.486822 20 H 3.267902 3.284837 2.189760 1.104441 2.183484 21 H 2.752165 2.183395 1.104467 2.189746 3.284451 22 H 3.924157 3.369338 3.410328 2.795191 2.219389 23 H 3.477042 2.219369 2.795337 3.410039 3.369335 6 7 8 9 10 6 C 0.000000 7 H 2.162319 0.000000 8 H 3.353855 2.457292 0.000000 9 H 3.869684 4.226388 2.560061 0.000000 10 H 3.442058 4.895646 4.216619 2.330799 0.000000 11 H 2.187890 4.318998 4.816890 4.216926 2.560082 12 H 1.078180 2.619101 4.319056 4.895638 4.226472 13 C 2.496648 3.887209 3.513840 3.322247 2.720353 14 O 2.950540 4.237826 4.331789 4.696092 4.083843 15 C 3.209823 3.718769 3.877322 5.004422 5.003937 16 C 2.885182 3.320882 2.199706 2.720883 3.321509 17 H 4.284490 4.711194 4.752051 5.893516 5.892924 18 H 2.790549 3.079612 3.914822 5.326869 5.326546 19 O 3.434690 3.453344 2.768728 4.084304 4.695415 20 H 2.752718 4.124238 4.187336 2.915764 1.764822 21 H 3.267169 3.308971 2.529229 1.764873 2.916155 22 H 3.477019 4.951140 4.280703 3.518645 2.573947 23 H 3.924235 4.248803 2.537640 2.574586 3.517734 11 12 13 14 15 11 H 0.000000 12 H 2.457205 0.000000 13 C 2.199747 3.320867 0.000000 14 O 2.768845 3.453320 1.444082 0.000000 15 C 3.877569 3.719005 2.346058 1.440019 0.000000 16 C 3.513842 3.887289 1.558740 2.382643 2.346042 17 H 4.752214 4.711381 3.180697 2.054202 1.098174 18 H 3.915071 3.079906 2.886627 2.085790 1.099011 19 O 4.331899 4.238075 2.382616 2.304120 1.439939 20 H 2.529112 3.309552 3.454747 4.635822 5.362034 21 H 4.186899 4.123383 3.941912 5.178401 5.361731 22 H 2.537661 4.248743 1.106030 2.018912 3.133129 23 H 4.280710 4.951226 2.251530 3.124322 3.133155 16 17 18 19 20 16 C 0.000000 17 H 3.180732 0.000000 18 H 2.886626 1.863580 0.000000 19 O 1.444100 2.054206 2.085810 0.000000 20 H 3.941926 6.395830 5.320958 5.178618 0.000000 21 H 3.454774 6.395618 5.320464 4.635749 2.311710 22 H 2.251462 3.731178 3.847959 3.124198 3.789381 23 H 1.106059 3.731273 3.847992 2.018917 4.479213 21 22 23 21 H 0.000000 22 H 4.479404 0.000000 23 H 3.789666 2.467313 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601016 -0.670659 1.469750 2 6 0 -0.723970 -1.302394 0.098918 3 6 0 -2.040217 -0.773331 -0.536605 4 6 0 -2.040127 0.773230 -0.536868 5 6 0 -0.724068 1.302378 0.098935 6 6 0 -0.601152 0.670710 1.469749 7 1 0 -0.523384 -1.309501 2.334816 8 1 0 -0.706941 -2.408449 0.144632 9 1 0 -2.156553 -1.165606 -1.560618 10 1 0 -2.155879 1.165193 -1.561105 11 1 0 -0.707158 2.408441 0.144639 12 1 0 -0.523612 1.309600 2.334780 13 6 0 0.427881 0.779409 -0.802371 14 8 0 1.722862 1.152084 -0.283227 15 6 0 2.325698 -0.000066 0.335478 16 6 0 0.427852 -0.779331 -0.802432 17 1 0 3.388672 0.000021 0.059664 18 1 0 2.106971 -0.000080 1.412503 19 8 0 1.722889 -1.152036 -0.283399 20 1 0 -2.901794 1.155973 0.038308 21 1 0 -2.901617 -1.155737 0.039244 22 1 0 0.405037 1.233697 -1.810539 23 1 0 0.404962 -1.233616 -1.810632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269247 1.1688866 1.0614885 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3860013695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580892999 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14337 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06221 -0.97497 -0.86206 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74084 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52570 -0.49654 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43032 -0.42452 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37524 -0.34913 -0.34171 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30441 -0.26334 -0.25404 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09036 0.11844 0.12089 Alpha virt. eigenvalues -- 0.13805 0.13863 0.14088 0.15925 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18111 0.18348 0.19329 0.20297 Alpha virt. eigenvalues -- 0.20975 0.22030 0.22512 0.23268 0.23914 Alpha virt. eigenvalues -- 0.25363 0.28704 0.30581 0.34318 0.40799 Alpha virt. eigenvalues -- 0.41237 0.48275 0.50692 0.52660 0.53344 Alpha virt. eigenvalues -- 0.53516 0.56051 0.56511 0.58066 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63633 0.64230 0.65559 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70676 0.73104 0.74873 Alpha virt. eigenvalues -- 0.79249 0.80415 0.81913 0.82142 0.84074 Alpha virt. eigenvalues -- 0.84228 0.85031 0.85277 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88540 0.89103 0.90077 0.91516 0.93340 Alpha virt. eigenvalues -- 0.94733 0.95283 0.97226 0.98332 1.01660 Alpha virt. eigenvalues -- 1.06269 1.10883 1.11573 1.14434 1.17300 Alpha virt. eigenvalues -- 1.19065 1.21368 1.26271 1.28301 1.30346 Alpha virt. eigenvalues -- 1.39416 1.39419 1.47800 1.48993 1.50918 Alpha virt. eigenvalues -- 1.58526 1.62197 1.64346 1.68469 1.70452 Alpha virt. eigenvalues -- 1.70814 1.71069 1.74899 1.75298 1.76022 Alpha virt. eigenvalues -- 1.80416 1.82718 1.83031 1.86334 1.86745 Alpha virt. eigenvalues -- 1.92174 1.95435 1.96242 1.96575 1.98461 Alpha virt. eigenvalues -- 2.02641 2.03328 2.05958 2.06116 2.10107 Alpha virt. eigenvalues -- 2.10349 2.13523 2.20951 2.21993 2.22738 Alpha virt. eigenvalues -- 2.24043 2.27071 2.29009 2.30056 2.36052 Alpha virt. eigenvalues -- 2.39371 2.40473 2.43587 2.43880 2.46791 Alpha virt. eigenvalues -- 2.47786 2.54220 2.59413 2.61427 2.65746 Alpha virt. eigenvalues -- 2.66297 2.69369 2.69576 2.70083 2.74810 Alpha virt. eigenvalues -- 2.77572 2.84216 2.86884 2.89203 2.92713 Alpha virt. eigenvalues -- 2.97417 3.13474 4.00055 4.17359 4.18045 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42947 4.43192 4.56432 Alpha virt. eigenvalues -- 4.56629 4.71900 4.98231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947650 0.358588 -0.031786 -0.031501 -0.042512 0.660072 2 C 0.358588 5.078318 0.324311 -0.043297 0.006081 -0.042525 3 C -0.031786 0.324311 5.119572 0.350661 -0.043308 -0.031490 4 C -0.031501 -0.043297 0.350661 5.119599 0.324304 -0.031780 5 C -0.042512 0.006081 -0.043308 0.324304 5.078335 0.358595 6 C 0.660072 -0.042525 -0.031490 -0.031780 0.358595 4.947578 7 H 0.369102 -0.044143 0.003127 -0.000074 0.005174 -0.046765 8 H -0.036214 0.369027 -0.035479 0.005143 0.000119 0.005950 9 H 0.005333 -0.035450 0.360636 -0.033266 0.001166 0.000990 10 H 0.000990 0.001160 -0.033264 0.360640 -0.035471 0.005333 11 H 0.005950 0.000119 0.005143 -0.035482 0.369025 -0.036216 12 H -0.046767 0.005174 -0.000074 0.003129 -0.044146 0.369105 13 C -0.027343 -0.047077 -0.015258 -0.036222 0.340581 -0.026555 14 O -0.001081 0.000026 0.000216 0.002983 -0.050791 0.005845 15 C -0.000443 -0.000440 -0.000067 -0.000067 -0.000438 -0.000445 16 C -0.026553 0.340573 -0.036215 -0.015260 -0.047081 -0.027345 17 H 0.000435 -0.000392 0.000013 0.000013 -0.000392 0.000435 18 H 0.001992 0.002878 -0.000109 -0.000109 0.002878 0.001988 19 O 0.005842 -0.050788 0.002983 0.000216 0.000028 -0.001081 20 H 0.002184 0.001587 -0.031501 0.365779 -0.025611 -0.004829 21 H -0.004831 -0.025628 0.365776 -0.031503 0.001581 0.002187 22 H 0.000678 0.002812 0.000281 0.000324 -0.057036 0.005470 23 H 0.005470 -0.057035 0.000327 0.000281 0.002812 0.000678 7 8 9 10 11 12 1 C 0.369102 -0.036214 0.005333 0.000990 0.005950 -0.046767 2 C -0.044143 0.369027 -0.035450 0.001160 0.000119 0.005174 3 C 0.003127 -0.035479 0.360636 -0.033264 0.005143 -0.000074 4 C -0.000074 0.005143 -0.033266 0.360640 -0.035482 0.003129 5 C 0.005174 0.000119 0.001166 -0.035471 0.369025 -0.044146 6 C -0.046765 0.005950 0.000990 0.005333 -0.036216 0.369105 7 H 0.589133 -0.005897 -0.000189 0.000019 -0.000128 -0.006060 8 H -0.005897 0.604995 -0.001912 -0.000145 0.000002 -0.000128 9 H -0.000189 -0.001912 0.608046 -0.008947 -0.000145 0.000019 10 H 0.000019 -0.000145 -0.008947 0.608079 -0.001909 -0.000189 11 H -0.000128 0.000002 -0.000145 -0.001909 0.605007 -0.005899 12 H -0.006060 -0.000128 0.000019 -0.000189 -0.005899 0.589134 13 C 0.000099 0.005010 0.001406 -0.004652 -0.035641 0.002319 14 O -0.000030 -0.000059 0.000001 0.000057 0.000563 0.000197 15 C -0.000157 -0.000357 -0.000004 -0.000004 -0.000357 -0.000156 16 C 0.002319 -0.035645 -0.004647 0.001408 0.005010 0.000099 17 H -0.000003 -0.000002 0.000000 0.000000 -0.000002 -0.000003 18 H 0.000418 0.000105 -0.000003 -0.000003 0.000105 0.000417 19 O 0.000197 0.000563 0.000057 0.000001 -0.000059 -0.000030 20 H -0.000019 -0.000131 0.004490 -0.037344 -0.002449 0.000595 21 H 0.000597 -0.002445 -0.037336 0.004492 -0.000131 -0.000019 22 H 0.000017 -0.000145 -0.000350 0.005106 -0.003871 -0.000168 23 H -0.000168 -0.003871 0.005099 -0.000351 -0.000145 0.000017 13 14 15 16 17 18 1 C -0.027343 -0.001081 -0.000443 -0.026553 0.000435 0.001992 2 C -0.047077 0.000026 -0.000440 0.340573 -0.000392 0.002878 3 C -0.015258 0.000216 -0.000067 -0.036215 0.000013 -0.000109 4 C -0.036222 0.002983 -0.000067 -0.015260 0.000013 -0.000109 5 C 0.340581 -0.050791 -0.000438 -0.047081 -0.000392 0.002878 6 C -0.026555 0.005845 -0.000445 -0.027345 0.000435 0.001988 7 H 0.000099 -0.000030 -0.000157 0.002319 -0.000003 0.000418 8 H 0.005010 -0.000059 -0.000357 -0.035645 -0.000002 0.000105 9 H 0.001406 0.000001 -0.000004 -0.004647 0.000000 -0.000003 10 H -0.004652 0.000057 -0.000004 0.001408 0.000000 -0.000003 11 H -0.035641 0.000563 -0.000357 0.005010 -0.000002 0.000105 12 H 0.002319 0.000197 -0.000156 0.000099 -0.000003 0.000417 13 C 4.900673 0.239156 -0.054746 0.324441 0.003501 0.000771 14 O 0.239156 8.276370 0.254575 -0.036114 -0.033372 -0.049097 15 C -0.054746 0.254575 4.665000 -0.054751 0.363693 0.353327 16 C 0.324441 -0.036114 -0.054751 4.900715 0.003502 0.000770 17 H 0.003501 -0.033372 0.363693 0.003502 0.608176 -0.058033 18 H 0.000771 -0.049097 0.353327 0.000770 -0.058033 0.656766 19 O -0.036118 -0.048563 0.254613 0.239152 -0.033375 -0.049094 20 H 0.003855 -0.000063 0.000002 0.000212 0.000000 0.000002 21 H 0.000212 0.000001 0.000002 0.003856 0.000000 0.000002 22 H 0.365952 -0.042977 0.006336 -0.032260 0.000139 -0.000474 23 H -0.032254 0.002222 0.006336 0.365952 0.000138 -0.000474 19 20 21 22 23 1 C 0.005842 0.002184 -0.004831 0.000678 0.005470 2 C -0.050788 0.001587 -0.025628 0.002812 -0.057035 3 C 0.002983 -0.031501 0.365776 0.000281 0.000327 4 C 0.000216 0.365779 -0.031503 0.000324 0.000281 5 C 0.000028 -0.025611 0.001581 -0.057036 0.002812 6 C -0.001081 -0.004829 0.002187 0.005470 0.000678 7 H 0.000197 -0.000019 0.000597 0.000017 -0.000168 8 H 0.000563 -0.000131 -0.002445 -0.000145 -0.003871 9 H 0.000057 0.004490 -0.037336 -0.000350 0.005099 10 H 0.000001 -0.037344 0.004492 0.005106 -0.000351 11 H -0.000059 -0.002449 -0.000131 -0.003871 -0.000145 12 H -0.000030 0.000595 -0.000019 -0.000168 0.000017 13 C -0.036118 0.003855 0.000212 0.365952 -0.032254 14 O -0.048563 -0.000063 0.000001 -0.042977 0.002222 15 C 0.254613 0.000002 0.000002 0.006336 0.006336 16 C 0.239152 0.000212 0.003856 -0.032260 0.365952 17 H -0.033375 0.000000 0.000000 0.000139 0.000138 18 H -0.049094 0.000002 0.000002 -0.000474 -0.000474 19 O 8.276303 0.000001 -0.000063 0.002222 -0.042976 20 H 0.000001 0.590326 -0.010914 -0.000217 0.000020 21 H -0.000063 -0.010914 0.590341 0.000020 -0.000217 22 H 0.002222 -0.000217 0.000020 0.615773 -0.004912 23 H -0.042976 0.000020 -0.000217 -0.004912 0.615767 Mulliken charges: 1 1 C -0.115254 2 C -0.143878 3 C -0.274496 4 C -0.274509 5 C -0.143894 6 C -0.115196 7 H 0.133431 8 H 0.131519 9 H 0.135008 10 H 0.134997 11 H 0.131512 12 H 0.133434 13 C 0.127889 14 O -0.520064 15 C 0.208548 16 C 0.127861 17 H 0.145531 18 H 0.134978 19 O -0.520030 20 H 0.144025 21 H 0.144022 22 H 0.137281 23 H 0.137284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018176 2 C -0.012358 3 C 0.004535 4 C 0.004513 5 C -0.012382 6 C 0.018238 13 C 0.265170 14 O -0.520064 15 C 0.489056 16 C 0.265145 19 O -0.520030 Electronic spatial extent (au): = 1341.6338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7075 Y= -0.0003 Z= 0.1979 Tot= 1.7189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1517 YY= -66.7140 ZZ= -61.9965 XY= -0.0006 XZ= 2.0727 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1976 YY= -1.7599 ZZ= 2.9576 XY= -0.0006 XZ= 2.0727 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7932 YYY= -0.0003 ZZZ= -1.9831 XYY= -6.9881 XXY= 0.0005 XXZ= 3.6070 XZZ= 5.4051 YZZ= -0.0003 YYZ= 1.8680 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8584 YYYY= -449.8724 ZZZZ= -349.8824 XXXY= -0.0043 XXXZ= 5.3670 YYYX= -0.0029 YYYZ= 0.0019 ZZZX= -2.1537 ZZZY= 0.0023 XXYY= -251.4350 XXZZ= -221.3433 YYZZ= -127.8396 XXYZ= -0.0002 YYXZ= -1.2586 ZZXY= 0.0015 N-N= 6.733860013695D+02 E-N=-2.511990422310D+03 KE= 4.958018266890D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464851 0.003010077 -0.006783700 2 6 -0.001088442 -0.001539309 -0.004321543 3 6 -0.008737415 -0.008345907 -0.000691097 4 6 -0.008733649 0.008351513 -0.000731727 5 6 -0.001083912 0.001561025 -0.004347817 6 6 0.000476162 -0.003023150 -0.006783633 7 1 0.000522823 0.000145071 0.007332919 8 1 0.000209347 0.008749282 -0.001314577 9 1 0.001663693 0.000831190 0.002900070 10 1 0.001661521 -0.000842299 0.002916037 11 1 0.000212912 -0.008751423 -0.001316909 12 1 0.000523308 -0.000146493 0.007339142 13 6 0.013441849 0.006292378 0.003729146 14 8 0.002052681 -0.012053985 0.005431787 15 6 -0.020163515 0.000031427 -0.023232936 16 6 0.013457178 -0.006300690 0.003710275 17 1 -0.001508191 -0.000006320 0.008217571 18 1 0.007706764 -0.000005321 -0.001484759 19 8 0.002050157 0.012029650 0.005427466 20 1 0.005079886 -0.001273926 -0.003077149 21 1 0.005085720 0.001274594 -0.003098865 22 1 -0.006647868 -0.005500216 0.005083043 23 1 -0.006645862 0.005512832 0.005097257 ------------------------------------------------------------------- Cartesian Forces: Max 0.023232936 RMS 0.006500726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014029234 RMS 0.002962397 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 --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06868 0.07308 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08367 Eigenvalues --- 0.08524 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16727 0.18435 0.20527 0.23535 0.24174 Eigenvalues --- 0.25533 0.25751 0.27095 0.27429 0.28073 Eigenvalues --- 0.30086 0.32905 0.32906 0.33021 0.33024 Eigenvalues --- 0.33193 0.33196 0.33378 0.33382 0.33792 Eigenvalues --- 0.33885 0.35834 0.36037 0.36214 0.36215 Eigenvalues --- 0.38998 0.39089 0.50957 RFO step: Lambda=-7.59587364D-03 EMin= 3.63893831D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03176130 RMS(Int)= 0.00079183 Iteration 2 RMS(Cart)= 0.00076108 RMS(Int)= 0.00031346 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 -0.00009 0.00000 -0.00166 -0.00180 2.85999 R2 2.53482 -0.00474 0.00000 -0.01004 -0.01037 2.52445 R3 2.03748 0.00584 0.00000 0.01578 0.01578 2.05326 R4 2.93748 0.00092 0.00000 0.00468 0.00467 2.94215 R5 2.09217 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R6 2.93530 -0.00285 0.00000 -0.01029 -0.01018 2.92512 R7 2.92258 0.00291 0.00000 0.01422 0.01420 2.93678 R8 2.08386 -0.00316 0.00000 -0.00927 -0.00927 2.07459 R9 2.08714 -0.00602 0.00000 -0.01774 -0.01774 2.06940 R10 2.93745 0.00092 0.00000 0.00471 0.00470 2.94215 R11 2.08393 -0.00318 0.00000 -0.00932 -0.00932 2.07461 R12 2.08709 -0.00601 0.00000 -0.01769 -0.01769 2.06940 R13 2.86170 -0.00007 0.00000 -0.00159 -0.00172 2.85997 R14 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R15 2.93537 -0.00287 0.00000 -0.01034 -0.01023 2.92514 R16 2.03746 0.00584 0.00000 0.01579 0.01579 2.05326 R17 2.72892 -0.00611 0.00000 -0.01554 -0.01559 2.71333 R18 2.94559 -0.00411 0.00000 -0.01636 -0.01619 2.92940 R19 2.09009 -0.00676 0.00000 -0.02000 -0.02000 2.07010 R20 2.72124 -0.01403 0.00000 -0.03418 -0.03404 2.68720 R21 2.07525 -0.00352 0.00000 -0.01017 -0.01017 2.06508 R22 2.07683 -0.00299 0.00000 -0.00865 -0.00865 2.06818 R23 2.72109 -0.01401 0.00000 -0.03413 -0.03399 2.68710 R24 2.72895 -0.00611 0.00000 -0.01554 -0.01559 2.71336 R25 2.09015 -0.00677 0.00000 -0.02005 -0.02005 2.07010 A1 2.00110 -0.00010 0.00000 -0.00595 -0.00592 1.99518 A2 2.07710 0.00460 0.00000 0.03016 0.03014 2.10724 A3 2.20498 -0.00451 0.00000 -0.02421 -0.02423 2.18076 A4 1.87219 0.00146 0.00000 0.01387 0.01388 1.88607 A5 1.95856 0.00058 0.00000 0.00291 0.00282 1.96138 A6 1.90138 -0.00120 0.00000 0.00088 0.00095 1.90233 A7 1.94973 -0.00170 0.00000 -0.01087 -0.01085 1.93888 A8 1.85048 0.00146 0.00000 0.00681 0.00670 1.85718 A9 1.92727 -0.00051 0.00000 -0.01254 -0.01261 1.91466 A10 1.91811 -0.00160 0.00000 -0.01080 -0.01082 1.90730 A11 1.92614 -0.00037 0.00000 -0.01058 -0.01063 1.91551 A12 1.90647 0.00021 0.00000 0.00166 0.00172 1.90819 A13 1.93433 0.00068 0.00000 0.00217 0.00205 1.93638 A14 1.92450 0.00121 0.00000 0.01308 0.01302 1.93752 A15 1.85325 -0.00006 0.00000 0.00515 0.00511 1.85836 A16 1.91813 -0.00160 0.00000 -0.01081 -0.01082 1.90731 A17 1.93434 0.00068 0.00000 0.00213 0.00202 1.93636 A18 1.92454 0.00121 0.00000 0.01306 0.01301 1.93755 A19 1.92599 -0.00037 0.00000 -0.01054 -0.01059 1.91540 A20 1.90663 0.00021 0.00000 0.00162 0.00167 1.90831 A21 1.85317 -0.00005 0.00000 0.00520 0.00516 1.85833 A22 1.87233 0.00145 0.00000 0.01385 0.01385 1.88618 A23 1.94970 -0.00169 0.00000 -0.01084 -0.01082 1.93888 A24 1.85036 0.00146 0.00000 0.00684 0.00673 1.85708 A25 1.95855 0.00058 0.00000 0.00294 0.00284 1.96139 A26 1.90140 -0.00120 0.00000 0.00084 0.00091 1.90231 A27 1.92728 -0.00052 0.00000 -0.01255 -0.01262 1.91465 A28 2.00108 -0.00010 0.00000 -0.00592 -0.00589 1.99519 A29 2.20502 -0.00451 0.00000 -0.02425 -0.02427 2.18075 A30 2.07708 0.00461 0.00000 0.03018 0.03016 2.10724 A31 1.94932 0.00289 0.00000 0.03638 0.03628 1.98560 A32 1.91419 0.00013 0.00000 -0.00342 -0.00353 1.91066 A33 1.95552 -0.00292 0.00000 -0.03965 -0.04108 1.91443 A34 1.83185 -0.00145 0.00000 0.00244 0.00220 1.83405 A35 1.81338 0.00195 0.00000 0.04143 0.04221 1.85559 A36 1.99402 -0.00024 0.00000 -0.02959 -0.03090 1.96312 A37 1.90010 -0.00075 0.00000 -0.01071 -0.01047 1.88963 A38 1.87260 0.00102 0.00000 0.01714 0.01647 1.88907 A39 1.91532 0.00086 0.00000 0.00905 0.00877 1.92409 A40 1.85477 0.00461 0.00000 0.02647 0.02615 1.88092 A41 2.02503 -0.00734 0.00000 -0.07054 -0.07052 1.95451 A42 1.87270 0.00101 0.00000 0.01706 0.01639 1.88908 A43 1.91545 0.00085 0.00000 0.00898 0.00869 1.92414 A44 1.91424 0.00013 0.00000 -0.00344 -0.00355 1.91070 A45 1.94929 0.00289 0.00000 0.03639 0.03629 1.98558 A46 1.95550 -0.00291 0.00000 -0.03962 -0.04106 1.91445 A47 1.83181 -0.00145 0.00000 0.00247 0.00223 1.83403 A48 1.99408 -0.00024 0.00000 -0.02964 -0.03095 1.96314 A49 1.81334 0.00195 0.00000 0.04143 0.04221 1.85555 A50 1.90014 -0.00076 0.00000 -0.01074 -0.01051 1.88963 D1 -1.00634 -0.00104 0.00000 -0.00756 -0.00761 -1.01396 D2 3.12914 -0.00029 0.00000 -0.00535 -0.00543 3.12371 D3 0.98944 0.00082 0.00000 0.00801 0.00804 0.99748 D4 2.13518 -0.00098 0.00000 -0.00965 -0.00969 2.12549 D5 -0.01252 -0.00022 0.00000 -0.00744 -0.00751 -0.02003 D6 -2.15222 0.00089 0.00000 0.00592 0.00596 -2.14626 D7 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00004 D8 3.14157 0.00007 0.00000 -0.00229 -0.00220 3.13936 D9 3.14155 -0.00007 0.00000 0.00234 0.00225 -3.13938 D10 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D11 0.95581 0.00017 0.00000 0.00503 0.00508 0.96089 D12 3.09430 -0.00029 0.00000 -0.00654 -0.00636 3.08794 D13 -1.15767 -0.00045 0.00000 -0.00540 -0.00527 -1.16294 D14 3.10895 0.00081 0.00000 0.01123 0.01110 3.12005 D15 -1.03574 0.00034 0.00000 -0.00035 -0.00035 -1.03608 D16 0.99548 0.00019 0.00000 0.00080 0.00075 0.99623 D17 -1.07387 0.00015 0.00000 -0.00588 -0.00610 -1.07997 D18 1.06463 -0.00032 0.00000 -0.01746 -0.01755 1.04708 D19 3.09585 -0.00048 0.00000 -0.01631 -0.01646 3.07939 D20 -0.93830 -0.00087 0.00000 -0.00929 -0.00924 -0.94755 D21 1.08492 -0.00086 0.00000 0.01313 0.01327 1.09819 D22 3.11115 0.00159 0.00000 0.06322 0.06258 -3.10946 D23 1.07156 0.00100 0.00000 0.01073 0.01088 1.08244 D24 3.09479 0.00101 0.00000 0.03315 0.03339 3.12818 D25 -1.16217 0.00346 0.00000 0.08324 0.08270 -1.07947 D26 -3.09672 -0.00044 0.00000 -0.00526 -0.00514 -3.10186 D27 -1.07349 -0.00043 0.00000 0.01716 0.01737 -1.05613 D28 0.95274 0.00202 0.00000 0.06725 0.06668 1.01942 D29 -0.00036 0.00000 0.00000 0.00006 0.00006 -0.00030 D30 2.13311 -0.00110 0.00000 -0.01914 -0.01913 2.11399 D31 -2.10321 0.00000 0.00000 -0.00334 -0.00328 -2.10649 D32 -2.13400 0.00110 0.00000 0.01929 0.01928 -2.11472 D33 -0.00053 0.00000 0.00000 0.00009 0.00009 -0.00044 D34 2.04633 0.00110 0.00000 0.01589 0.01594 2.06227 D35 2.10225 0.00001 0.00000 0.00353 0.00347 2.10572 D36 -2.04746 -0.00109 0.00000 -0.01567 -0.01572 -2.06318 D37 -0.00060 0.00000 0.00000 0.00013 0.00013 -0.00047 D38 -0.95534 -0.00017 0.00000 -0.00506 -0.00511 -0.96045 D39 -3.10854 -0.00081 0.00000 -0.01129 -0.01116 -3.11970 D40 1.07437 -0.00015 0.00000 0.00580 0.00603 1.08039 D41 -3.09376 0.00030 0.00000 0.00652 0.00634 -3.08741 D42 1.03623 -0.00034 0.00000 0.00030 0.00030 1.03653 D43 -1.06405 0.00032 0.00000 0.01739 0.01748 -1.04657 D44 1.15831 0.00045 0.00000 0.00532 0.00519 1.16350 D45 -0.99489 -0.00019 0.00000 -0.00091 -0.00086 -0.99575 D46 -3.09517 0.00047 0.00000 0.01618 0.01633 -3.07884 D47 1.00641 0.00104 0.00000 0.00746 0.00750 1.01391 D48 -2.13527 0.00097 0.00000 0.00963 0.00968 -2.12560 D49 -3.12903 0.00029 0.00000 0.00528 0.00535 -3.12368 D50 0.01248 0.00022 0.00000 0.00745 0.00752 0.02000 D51 -0.98932 -0.00083 0.00000 -0.00811 -0.00814 -0.99746 D52 2.15219 -0.00089 0.00000 -0.00594 -0.00597 2.14622 D53 -3.09477 -0.00101 0.00000 -0.03311 -0.03335 -3.12812 D54 -1.07150 -0.00100 0.00000 -0.01073 -0.01087 -1.08238 D55 1.16210 -0.00345 0.00000 -0.08317 -0.08263 1.07948 D56 -1.08479 0.00085 0.00000 -0.01313 -0.01326 -1.09806 D57 0.93847 0.00086 0.00000 0.00926 0.00921 0.94769 D58 -3.11111 -0.00159 0.00000 -0.06319 -0.06254 3.10954 D59 1.07362 0.00043 0.00000 -0.01717 -0.01737 1.05625 D60 3.09689 0.00044 0.00000 0.00522 0.00511 3.10199 D61 -0.95269 -0.00201 0.00000 -0.06722 -0.06665 -1.01934 D62 1.81315 0.00154 0.00000 0.03101 0.03111 1.84427 D63 -0.25977 0.00074 0.00000 0.01461 0.01434 -0.24543 D64 -2.35883 0.00076 0.00000 0.02804 0.02879 -2.33003 D65 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D66 -2.09649 -0.00266 0.00000 -0.04259 -0.04246 -2.13895 D67 2.21202 -0.00400 0.00000 -0.07942 -0.07907 2.13295 D68 2.09631 0.00266 0.00000 0.04259 0.04246 2.13877 D69 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D70 -1.97475 -0.00135 0.00000 -0.03684 -0.03662 -2.01137 D71 -2.21215 0.00400 0.00000 0.07942 0.07907 -2.13308 D72 1.97465 0.00134 0.00000 0.03681 0.03660 2.01125 D73 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D74 2.42556 0.00414 0.00000 0.02282 0.02322 2.44878 D75 -1.64340 -0.00377 0.00000 -0.04770 -0.04786 -1.69126 D76 0.42654 0.00031 0.00000 -0.01724 -0.01708 0.40946 D77 -0.42659 -0.00031 0.00000 0.01724 0.01708 -0.40952 D78 -2.42555 -0.00414 0.00000 -0.02288 -0.02328 -2.44883 D79 1.64326 0.00378 0.00000 0.04775 0.04792 1.69117 D80 -1.81304 -0.00154 0.00000 -0.03100 -0.03111 -1.84414 D81 0.25991 -0.00074 0.00000 -0.01459 -0.01433 0.24558 D82 2.35900 -0.00077 0.00000 -0.02807 -0.02882 2.33018 Item Value Threshold Converged? Maximum Force 0.014029 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.176126 0.001800 NO RMS Displacement 0.031804 0.001200 NO Predicted change in Energy=-4.136035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622109 -0.667913 1.485332 2 6 0 -0.729434 -1.291116 0.110339 3 6 0 -2.041539 -0.777089 -0.551593 4 6 0 -2.041465 0.776989 -0.551843 5 6 0 -0.729515 1.291128 0.110308 6 6 0 -0.622184 0.667968 1.485311 7 1 0 -0.554749 -1.290304 2.373396 8 1 0 -0.708480 -2.383653 0.145715 9 1 0 -2.119873 -1.169714 -1.573814 10 1 0 -2.119316 1.169272 -1.574239 11 1 0 -0.708653 2.383670 0.145652 12 1 0 -0.554873 1.290390 2.373354 13 6 0 0.435228 0.775126 -0.768992 14 8 0 1.734629 1.148740 -0.285683 15 6 0 2.343101 -0.000038 0.290662 16 6 0 0.435212 -0.775045 -0.769030 17 1 0 3.401175 0.000001 0.017400 18 1 0 2.200173 -0.000096 1.375723 19 8 0 1.734668 -1.148691 -0.285843 20 1 0 -2.903220 1.169796 -0.002046 21 1 0 -2.903080 -1.169608 -0.001255 22 1 0 0.349852 1.193985 -1.777593 23 1 0 0.349787 -1.193868 -1.777642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513442 0.000000 3 C 2.485109 1.556920 0.000000 4 C 2.872699 2.537118 1.554077 0.000000 5 C 2.395845 2.582244 2.537132 1.556919 0.000000 6 C 1.335882 2.395842 2.872584 2.485204 1.513433 7 H 1.086537 2.269788 3.321068 3.878279 3.437426 8 H 2.178485 1.093311 2.200985 3.500442 3.675012 9 H 3.442887 2.187334 1.097828 2.200051 3.290153 10 H 3.870123 3.289846 2.200039 1.097834 2.187257 11 H 3.333826 3.675014 3.500448 2.200980 1.093313 12 H 2.151292 3.437424 3.878139 3.321192 2.269775 13 C 2.877899 2.529627 2.931042 2.486195 1.547920 14 O 3.462794 3.490177 4.247231 3.803673 2.499818 15 C 3.265848 3.337643 4.531917 4.531887 3.337755 16 C 2.492300 1.547908 2.486279 2.930855 2.529604 17 H 4.334484 4.328689 5.527274 5.527213 4.328770 18 H 2.902287 3.442459 4.723387 4.723438 3.442616 19 O 2.987073 2.499808 3.803742 4.247138 3.490251 20 H 3.285261 3.285433 2.198831 1.095078 2.179985 21 H 2.768477 2.179898 1.095079 2.198811 3.285126 22 H 3.880471 3.302252 3.332711 2.719328 2.176842 23 H 3.445027 2.176843 2.719438 3.332408 3.302189 6 7 8 9 10 6 C 0.000000 7 H 2.151295 0.000000 8 H 3.333820 2.486284 0.000000 9 H 3.870193 4.247895 2.534256 0.000000 10 H 3.442899 4.907260 4.191894 2.338986 0.000000 11 H 2.178484 4.299373 4.767323 4.192213 2.534316 12 H 1.086536 2.580693 4.299368 4.907288 4.248017 13 C 2.492285 3.888528 3.481759 3.310390 2.707299 14 O 2.986993 4.273275 4.316560 4.678856 4.063704 15 C 3.265934 3.794746 3.874890 4.976198 4.975772 16 C 2.877921 3.334719 2.175411 2.707749 3.309735 17 H 4.334554 4.781729 4.752635 5.863631 5.863133 18 H 2.902415 3.201496 3.956580 5.360090 5.359821 19 O 3.462945 3.511841 2.771344 4.064086 4.678260 20 H 2.768969 4.148510 4.179201 2.925303 1.756786 21 H 3.284669 3.341884 2.512324 1.756802 2.925564 22 H 3.445009 4.921453 4.197461 3.424638 2.477651 23 H 3.880467 4.249541 2.496962 2.478175 3.423781 11 12 13 14 15 11 H 0.000000 12 H 2.486276 0.000000 13 C 2.175420 3.334687 0.000000 14 O 2.771413 3.511746 1.435833 0.000000 15 C 3.875086 3.794873 2.315971 1.422006 0.000000 16 C 3.481746 3.888557 1.550171 2.371299 2.315949 17 H 4.752790 4.781835 3.164818 2.046665 1.092792 18 H 3.956852 3.201702 2.883713 2.072878 1.094433 19 O 4.316663 4.273458 2.371297 2.297431 1.421954 20 H 2.512256 3.342425 3.448073 4.646562 5.383128 21 H 4.178861 4.147823 3.938999 5.192686 5.382892 22 H 2.496929 4.249493 1.095449 2.036038 3.110693 23 H 4.197396 4.921455 2.213958 3.103472 3.110693 16 17 18 19 20 16 C 0.000000 17 H 3.164823 0.000000 18 H 2.883678 1.813132 0.000000 19 O 1.435850 2.046630 2.072864 0.000000 20 H 3.939011 6.412035 5.414011 5.192873 0.000000 21 H 3.448095 6.411862 5.413595 4.646519 2.339405 22 H 2.213948 3.736063 3.846156 3.103412 3.706161 23 H 1.095449 3.736103 3.846131 2.036026 4.395646 21 22 23 21 H 0.000000 22 H 4.395853 0.000000 23 H 3.706384 2.387853 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631173 -0.667955 1.479338 2 6 0 -0.730619 -1.291118 0.103735 3 6 0 -2.038907 -0.777065 -0.565692 4 6 0 -2.038823 0.777013 -0.565897 5 6 0 -0.730686 1.291125 0.103776 6 6 0 -0.631239 0.667926 1.479353 7 1 0 -0.568906 -1.290371 2.367755 8 1 0 -0.709876 -2.383657 0.139199 9 1 0 -2.111384 -1.169661 -1.588355 10 1 0 -2.110812 1.169325 -1.588711 11 1 0 -0.710020 2.383666 0.139270 12 1 0 -0.569015 1.290323 2.367786 13 6 0 0.439074 0.775141 -0.768850 14 8 0 1.735686 1.148734 -0.278092 15 6 0 2.340838 -0.000064 0.301698 16 6 0 0.439050 -0.775030 -0.768932 17 1 0 3.400461 -0.000023 0.034504 18 1 0 2.191695 -0.000151 1.385922 19 8 0 1.735713 -1.148697 -0.278316 20 1 0 -2.903712 1.169810 -0.021036 21 1 0 -2.903590 -1.169595 -0.020310 22 1 0 0.359482 1.194029 -1.777912 23 1 0 0.359403 -1.193824 -1.778028 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0390986 1.1591243 1.0567860 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1595122366 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000012 0.003018 0.000003 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585293869 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040695 -0.003880901 -0.001279387 2 6 -0.000124495 -0.000414587 0.000889758 3 6 -0.000742541 -0.001043666 -0.000616437 4 6 -0.000744635 0.001045466 -0.000622770 5 6 -0.000120707 0.000417460 0.000882299 6 6 0.000037939 0.003881478 -0.001276333 7 1 0.000090680 0.001078522 0.000855741 8 1 -0.000086012 -0.000379864 -0.000028505 9 1 0.000558648 0.000226344 0.000032385 10 1 0.000555248 -0.000227769 0.000035109 11 1 -0.000085883 0.000378558 -0.000027871 12 1 0.000090284 -0.001078394 0.000856354 13 6 0.005336363 0.002321533 0.001610412 14 8 -0.003066360 -0.005474836 0.001077003 15 6 -0.007236805 0.000017393 -0.008434405 16 6 0.005343210 -0.002326315 0.001606093 17 1 0.002180907 -0.000000002 0.002026675 18 1 0.002038519 -0.000000353 0.002530117 19 8 -0.003079044 0.005459696 0.001068826 20 1 0.000691162 -0.000214624 0.000189624 21 1 0.000688155 0.000213733 0.000183516 22 1 -0.001181832 -0.000408924 -0.000779502 23 1 -0.001183496 0.000410053 -0.000778703 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434405 RMS 0.002241234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005038635 RMS 0.000914385 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3441D-01 Trust test= 1.06D+00 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01619 Eigenvalues --- 0.01863 0.01959 0.02898 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09280 0.09747 0.10087 Eigenvalues --- 0.11664 0.12082 0.12381 0.15459 0.16000 Eigenvalues --- 0.16860 0.18496 0.20634 0.23434 0.24215 Eigenvalues --- 0.25529 0.25744 0.27028 0.27417 0.28051 Eigenvalues --- 0.30102 0.31996 0.32905 0.32980 0.33022 Eigenvalues --- 0.33186 0.33194 0.33358 0.33380 0.33847 Eigenvalues --- 0.34375 0.34769 0.35894 0.36215 0.36248 Eigenvalues --- 0.38945 0.39031 0.51773 RFO step: Lambda=-5.04913629D-04 EMin= 3.65840889D-03 Quartic linear search produced a step of 0.17055. Iteration 1 RMS(Cart)= 0.00720042 RMS(Int)= 0.00008167 Iteration 2 RMS(Cart)= 0.00005036 RMS(Int)= 0.00006298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85999 -0.00047 -0.00031 -0.00168 -0.00202 2.85797 R2 2.52445 0.00256 -0.00177 0.00621 0.00439 2.52884 R3 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R4 2.94215 -0.00007 0.00080 -0.00103 -0.00023 2.94192 R5 2.06606 0.00038 -0.00445 0.00412 -0.00033 2.06572 R6 2.92512 -0.00014 -0.00174 0.00080 -0.00091 2.92421 R7 2.93678 0.00115 0.00242 0.00262 0.00504 2.94183 R8 2.07459 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R9 2.06940 -0.00053 -0.00303 0.00003 -0.00299 2.06641 R10 2.94215 -0.00007 0.00080 -0.00103 -0.00023 2.94192 R11 2.07461 -0.00015 -0.00159 0.00046 -0.00113 2.07348 R12 2.06940 -0.00053 -0.00302 0.00003 -0.00299 2.06641 R13 2.85997 -0.00047 -0.00029 -0.00169 -0.00201 2.85796 R14 2.06606 0.00038 -0.00446 0.00412 -0.00034 2.06572 R15 2.92514 -0.00014 -0.00174 0.00081 -0.00091 2.92423 R16 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R17 2.71333 -0.00503 -0.00266 -0.01304 -0.01572 2.69761 R18 2.92940 0.00010 -0.00276 0.00523 0.00247 2.93186 R19 2.07010 0.00065 -0.00341 0.00444 0.00103 2.07113 R20 2.68720 -0.00399 -0.00581 -0.00937 -0.01513 2.67207 R21 2.06508 0.00160 -0.00173 0.00661 0.00488 2.06996 R22 2.06818 0.00224 -0.00148 0.00868 0.00721 2.07539 R23 2.68710 -0.00397 -0.00580 -0.00932 -0.01507 2.67204 R24 2.71336 -0.00504 -0.00266 -0.01306 -0.01573 2.69763 R25 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 A1 1.99518 -0.00002 -0.00101 0.00280 0.00180 1.99698 A2 2.10724 0.00143 0.00514 0.00587 0.01100 2.11825 A3 2.18076 -0.00140 -0.00413 -0.00867 -0.01280 2.16796 A4 1.88607 0.00028 0.00237 0.00011 0.00247 1.88853 A5 1.96138 -0.00001 0.00048 0.00274 0.00320 1.96458 A6 1.90233 -0.00002 0.00016 -0.00148 -0.00131 1.90102 A7 1.93888 0.00019 -0.00185 0.00173 -0.00011 1.93877 A8 1.85718 -0.00084 0.00114 -0.00788 -0.00676 1.85042 A9 1.91466 0.00035 -0.00215 0.00408 0.00191 1.91657 A10 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90859 A11 1.91551 -0.00019 -0.00181 -0.00209 -0.00391 1.91161 A12 1.90819 -0.00025 0.00029 -0.00363 -0.00333 1.90486 A13 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A14 1.93752 -0.00001 0.00222 -0.00104 0.00117 1.93869 A15 1.85836 0.00031 0.00087 0.00499 0.00585 1.86421 A16 1.90731 0.00017 -0.00185 0.00314 0.00128 1.90860 A17 1.93636 -0.00003 0.00034 -0.00147 -0.00114 1.93521 A18 1.93755 -0.00001 0.00222 -0.00106 0.00115 1.93870 A19 1.91540 -0.00019 -0.00181 -0.00205 -0.00386 1.91154 A20 1.90831 -0.00025 0.00029 -0.00368 -0.00338 1.90493 A21 1.85833 0.00031 0.00088 0.00500 0.00587 1.86420 A22 1.88618 0.00028 0.00236 0.00006 0.00241 1.88859 A23 1.93888 0.00019 -0.00185 0.00174 -0.00011 1.93877 A24 1.85708 -0.00084 0.00115 -0.00782 -0.00670 1.85038 A25 1.96139 -0.00001 0.00048 0.00272 0.00319 1.96458 A26 1.90231 -0.00002 0.00015 -0.00148 -0.00131 1.90100 A27 1.91465 0.00035 -0.00215 0.00410 0.00193 1.91658 A28 1.99519 -0.00003 -0.00100 0.00278 0.00178 1.99697 A29 2.18075 -0.00140 -0.00414 -0.00865 -0.01280 2.16796 A30 2.10724 0.00143 0.00514 0.00587 0.01102 2.11825 A31 1.98560 0.00006 0.00619 -0.00595 0.00023 1.98583 A32 1.91066 0.00037 -0.00060 0.00248 0.00186 1.91252 A33 1.91443 -0.00037 -0.00701 0.00028 -0.00700 1.90743 A34 1.83405 -0.00065 0.00037 -0.00265 -0.00233 1.83172 A35 1.85559 0.00078 0.00720 0.00748 0.01483 1.87042 A36 1.96312 -0.00019 -0.00527 -0.00184 -0.00735 1.95578 A37 1.88963 0.00053 -0.00179 0.00368 0.00195 1.89157 A38 1.88907 0.00063 0.00281 0.00624 0.00887 1.89793 A39 1.92409 0.00046 0.00150 0.00392 0.00533 1.92942 A40 1.88092 0.00032 0.00446 -0.00023 0.00415 1.88507 A41 1.95451 -0.00240 -0.01203 -0.01939 -0.03140 1.92311 A42 1.88908 0.00063 0.00279 0.00625 0.00886 1.89795 A43 1.92414 0.00046 0.00148 0.00393 0.00532 1.92946 A44 1.91070 0.00037 -0.00061 0.00246 0.00183 1.91253 A45 1.98558 0.00006 0.00619 -0.00594 0.00024 1.98582 A46 1.91445 -0.00037 -0.00700 0.00027 -0.00701 1.90744 A47 1.83403 -0.00065 0.00038 -0.00265 -0.00233 1.83170 A48 1.96314 -0.00019 -0.00528 -0.00184 -0.00735 1.95579 A49 1.85555 0.00078 0.00720 0.00750 0.01486 1.87041 A50 1.88963 0.00053 -0.00179 0.00368 0.00194 1.89157 D1 -1.01396 0.00041 -0.00130 0.00598 0.00467 -1.00928 D2 3.12371 -0.00003 -0.00093 0.00191 0.00097 3.12468 D3 0.99748 -0.00044 0.00137 -0.00403 -0.00266 0.99481 D4 2.12549 0.00043 -0.00165 0.00714 0.00549 2.13098 D5 -0.02003 0.00000 -0.00128 0.00307 0.00178 -0.01825 D6 -2.14626 -0.00042 0.00102 -0.00287 -0.00185 -2.14811 D7 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D8 3.13936 0.00003 -0.00038 0.00124 0.00087 3.14023 D9 -3.13938 -0.00003 0.00038 -0.00124 -0.00087 -3.14025 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 0.96089 -0.00026 0.00087 -0.00564 -0.00477 0.95613 D12 3.08794 -0.00032 -0.00109 -0.00679 -0.00784 3.08010 D13 -1.16294 -0.00020 -0.00090 -0.00405 -0.00493 -1.16786 D14 3.12005 0.00004 0.00189 -0.00100 0.00086 3.12092 D15 -1.03608 -0.00001 -0.00006 -0.00215 -0.00221 -1.03830 D16 0.99623 0.00010 0.00013 0.00058 0.00070 0.99693 D17 -1.07997 0.00006 -0.00104 0.00009 -0.00099 -1.08096 D18 1.04708 0.00000 -0.00299 -0.00105 -0.00406 1.04301 D19 3.07939 0.00012 -0.00281 0.00168 -0.00115 3.07824 D20 -0.94755 0.00020 -0.00158 0.00417 0.00260 -0.94494 D21 1.09819 -0.00033 0.00226 -0.00121 0.00106 1.09925 D22 -3.10946 0.00044 0.01067 0.00465 0.01520 -3.09426 D23 1.08244 0.00008 0.00186 -0.00061 0.00128 1.08372 D24 3.12818 -0.00046 0.00569 -0.00600 -0.00026 3.12791 D25 -1.07947 0.00031 0.01410 -0.00013 0.01388 -1.06559 D26 -3.10186 0.00000 -0.00088 -0.00091 -0.00177 -3.10363 D27 -1.05613 -0.00053 0.00296 -0.00630 -0.00331 -1.05943 D28 1.01942 0.00024 0.01137 -0.00043 0.01083 1.03025 D29 -0.00030 0.00000 0.00001 0.00013 0.00014 -0.00015 D30 2.11399 -0.00015 -0.00326 -0.00130 -0.00456 2.10943 D31 -2.10649 0.00021 -0.00056 0.00333 0.00278 -2.10371 D32 -2.11472 0.00015 0.00329 0.00161 0.00490 -2.10982 D33 -0.00044 0.00000 0.00002 0.00018 0.00020 -0.00024 D34 2.06227 0.00036 0.00272 0.00481 0.00754 2.06981 D35 2.10572 -0.00020 0.00059 -0.00300 -0.00242 2.10330 D36 -2.06318 -0.00035 -0.00268 -0.00442 -0.00712 -2.07030 D37 -0.00047 0.00000 0.00002 0.00020 0.00022 -0.00025 D38 -0.96045 0.00026 -0.00087 0.00542 0.00455 -0.95591 D39 -3.11970 -0.00004 -0.00190 0.00084 -0.00103 -3.12073 D40 1.08039 -0.00006 0.00103 -0.00030 0.00076 1.08116 D41 -3.08741 0.00032 0.00108 0.00653 0.00759 -3.07982 D42 1.03653 0.00001 0.00005 0.00195 0.00201 1.03854 D43 -1.04657 0.00000 0.00298 0.00081 0.00380 -1.04276 D44 1.16350 0.00020 0.00089 0.00379 0.00465 1.16815 D45 -0.99575 -0.00010 -0.00015 -0.00079 -0.00093 -0.99668 D46 -3.07884 -0.00012 0.00278 -0.00194 0.00087 -3.07798 D47 1.01391 -0.00041 0.00128 -0.00592 -0.00464 1.00928 D48 -2.12560 -0.00043 0.00165 -0.00708 -0.00543 -2.13103 D49 -3.12368 0.00003 0.00091 -0.00190 -0.00097 -3.12465 D50 0.02000 0.00000 0.00128 -0.00306 -0.00176 0.01823 D51 -0.99746 0.00044 -0.00139 0.00405 0.00267 -0.99479 D52 2.14622 0.00042 -0.00102 0.00289 0.00187 2.14809 D53 -3.12812 0.00046 -0.00569 0.00601 0.00028 -3.12784 D54 -1.08238 -0.00008 -0.00185 0.00064 -0.00125 -1.08363 D55 1.07948 -0.00031 -0.01409 0.00017 -0.01382 1.06566 D56 -1.09806 0.00033 -0.00226 0.00119 -0.00108 -1.09914 D57 0.94769 -0.00020 0.00157 -0.00418 -0.00262 0.94507 D58 3.10954 -0.00044 -0.01067 -0.00464 -0.01519 3.09436 D59 1.05625 0.00053 -0.00296 0.00627 0.00328 1.05953 D60 3.10199 0.00000 0.00087 0.00090 0.00174 3.10373 D61 -1.01934 -0.00024 -0.01137 0.00043 -0.01083 -1.03017 D62 1.84427 0.00018 0.00531 0.00010 0.00542 1.84969 D63 -0.24543 0.00013 0.00245 0.00215 0.00455 -0.24088 D64 -2.33003 0.00029 0.00491 0.00200 0.00706 -2.32297 D65 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D66 -2.13895 0.00011 -0.00724 0.00732 0.00010 -2.13885 D67 2.13295 -0.00034 -0.01349 0.00086 -0.01256 2.12039 D68 2.13877 -0.00011 0.00724 -0.00731 -0.00009 2.13868 D69 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D70 -2.01137 -0.00045 -0.00625 -0.00646 -0.01265 -2.02403 D71 -2.13308 0.00034 0.01349 -0.00087 0.01255 -2.12053 D72 2.01125 0.00045 0.00624 0.00645 0.01264 2.02389 D73 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D74 2.44878 0.00119 0.00396 0.00702 0.01110 2.45988 D75 -1.69126 -0.00108 -0.00816 -0.01045 -0.01867 -1.70993 D76 0.40946 -0.00005 -0.00291 -0.00350 -0.00640 0.40306 D77 -0.40952 0.00005 0.00291 0.00351 0.00641 -0.40311 D78 -2.44883 -0.00119 -0.00397 -0.00701 -0.01109 -2.45992 D79 1.69117 0.00108 0.00817 0.01045 0.01868 1.70985 D80 -1.84414 -0.00018 -0.00530 -0.00010 -0.00541 -1.84955 D81 0.24558 -0.00013 -0.00244 -0.00218 -0.00457 0.24101 D82 2.33018 -0.00029 -0.00492 -0.00201 -0.00708 2.32310 Item Value Threshold Converged? Maximum Force 0.005039 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.029254 0.001800 NO RMS Displacement 0.007214 0.001200 NO Predicted change in Energy=-3.560562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622197 -0.669048 1.486635 2 6 0 -0.729190 -1.294297 0.113721 3 6 0 -2.036929 -0.778418 -0.555083 4 6 0 -2.036902 0.778329 -0.555244 5 6 0 -0.729251 1.294316 0.113652 6 6 0 -0.622254 0.669155 1.486600 7 1 0 -0.553537 -1.280366 2.383090 8 1 0 -0.709374 -2.386725 0.147661 9 1 0 -2.104717 -1.169596 -1.577977 10 1 0 -2.104432 1.169284 -1.578240 11 1 0 -0.709498 2.386746 0.147535 12 1 0 -0.553634 1.280526 2.383022 13 6 0 0.433612 0.775748 -0.765776 14 8 0 1.726658 1.143989 -0.285950 15 6 0 2.334287 -0.000031 0.280968 16 6 0 0.433596 -0.775728 -0.765790 17 1 0 3.397869 0.000000 0.018976 18 1 0 2.212857 -0.000067 1.372482 19 8 0 1.726685 -1.143986 -0.286066 20 1 0 -2.898553 1.171689 -0.008837 21 1 0 -2.898459 -1.171622 -0.008375 22 1 0 0.334390 1.187348 -1.776688 23 1 0 0.334307 -1.187316 -1.776696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512375 0.000000 3 C 2.486372 1.556796 0.000000 4 C 2.874989 2.540355 1.556747 0.000000 5 C 2.398195 2.588613 2.540365 1.556796 0.000000 6 C 1.338203 2.398202 2.874934 2.486418 1.512369 7 H 1.087224 2.276200 3.329455 3.882320 3.436599 8 H 2.179648 1.093134 2.200660 3.503423 3.681252 9 H 3.440968 2.183911 1.097236 2.201135 3.290042 10 H 3.869101 3.289872 2.201125 1.097236 2.183862 11 H 3.337467 3.681251 3.503428 2.200660 1.093134 12 H 2.146869 3.436606 3.882252 3.329519 2.276197 13 C 2.876721 2.531938 2.926328 2.479470 1.547436 14 O 3.456339 3.483700 4.234698 3.790858 2.492743 15 C 3.262211 3.329863 4.518009 4.518007 3.329954 16 C 2.489879 1.547425 2.479496 2.926223 2.531939 17 H 4.331579 4.326291 5.520191 5.520168 4.326354 18 H 2.915150 3.451833 4.730965 4.731013 3.451968 19 O 2.980819 2.492738 3.790884 4.234659 3.483778 20 H 3.287331 3.286677 2.200840 1.093497 2.176215 21 H 2.769297 2.176163 1.093495 2.200830 3.286518 22 H 3.874344 3.295968 3.313564 2.698564 2.171673 23 H 3.439888 2.171669 2.698573 3.313357 3.295917 6 7 8 9 10 6 C 0.000000 7 H 2.146870 0.000000 8 H 3.337476 2.499092 0.000000 9 H 3.869151 4.255407 2.531049 0.000000 10 H 3.440963 4.908992 4.191673 2.338880 0.000000 11 H 2.179639 4.297644 4.773471 4.191849 2.531077 12 H 1.087225 2.560892 4.297653 4.909020 4.255461 13 C 2.489862 3.888114 3.484540 3.299568 2.693814 14 O 2.980735 4.266211 4.311405 4.658481 4.043254 15 C 3.262283 3.794431 3.870136 4.952607 4.952392 16 C 2.876763 3.338344 2.176255 2.694033 3.299202 17 H 4.331636 4.779328 4.752100 5.847791 5.847533 18 H 2.915259 3.211453 3.966832 5.358587 5.358464 19 O 3.456491 3.513176 2.768917 4.043430 4.658153 20 H 2.769550 4.151264 4.180826 2.928138 1.758881 21 H 3.287023 3.351059 2.508568 1.758886 2.928275 22 H 3.439875 4.917498 4.191248 3.397633 2.446949 23 H 3.874350 4.254497 2.496197 2.447169 3.397116 11 12 13 14 15 11 H 0.000000 12 H 2.499084 0.000000 13 C 2.176270 3.338321 0.000000 14 O 2.768972 3.513087 1.427516 0.000000 15 C 3.870289 3.794542 2.304359 1.413998 0.000000 16 C 3.484547 3.888164 1.551476 2.363804 2.304351 17 H 4.752215 4.779418 3.162979 2.048081 1.095374 18 H 3.967056 3.211633 2.887863 2.072595 1.098248 19 O 4.311503 4.266397 2.363797 2.287975 1.413981 20 H 2.508541 3.351340 3.439920 4.633588 5.370245 21 H 4.180651 4.150906 3.933014 5.179846 5.370100 22 H 2.496175 4.254464 1.095994 2.040243 3.105384 23 H 4.191195 4.917514 2.210303 3.097733 3.105407 16 17 18 19 20 16 C 0.000000 17 H 3.162993 0.000000 18 H 2.887841 1.798953 0.000000 19 O 1.427525 2.048074 2.072606 0.000000 20 H 3.933018 6.404573 5.422875 5.179964 0.000000 21 H 3.439913 6.404466 5.422625 4.633555 2.343311 22 H 2.210299 3.744210 3.854331 3.097669 3.684761 23 H 1.095990 3.744271 3.854327 2.040238 4.375113 21 22 23 21 H 0.000000 22 H 4.375269 0.000000 23 H 3.684831 2.374664 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629857 -0.669028 1.480723 2 6 0 -0.728876 -1.294299 0.107220 3 6 0 -2.032713 -0.778435 -0.569172 4 6 0 -2.032690 0.778312 -0.569357 5 6 0 -0.728946 1.294314 0.107111 6 6 0 -0.629918 0.669175 1.480666 7 1 0 -0.566399 -1.280332 2.377571 8 1 0 -0.709254 -2.386726 0.141292 9 1 0 -2.094560 -1.169629 -1.592436 10 1 0 -2.094282 1.169251 -1.592734 11 1 0 -0.709393 2.386745 0.141090 12 1 0 -0.566505 1.280560 2.377462 13 6 0 0.439005 0.775736 -0.765545 14 8 0 1.729242 1.143990 -0.278226 15 6 0 2.333574 -0.000019 0.292227 16 6 0 0.438994 -0.775739 -0.765534 17 1 0 3.398658 0.000011 0.036414 18 1 0 2.205810 -0.000039 1.383018 19 8 0 1.729277 -1.143985 -0.278306 20 1 0 -2.897500 1.171677 -0.027967 21 1 0 -2.897400 -1.171633 -0.027469 22 1 0 0.345651 1.187320 -1.777022 23 1 0 0.345576 -1.187344 -1.776993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387969 1.1641703 1.0614270 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1278136515 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000109 -0.000003 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670371 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151586 -0.001025747 -0.000228847 2 6 -0.000288951 0.000618362 0.000759290 3 6 0.000022394 0.000312955 -0.000028382 4 6 0.000022207 -0.000312150 -0.000030877 5 6 -0.000286337 -0.000619296 0.000757224 6 6 -0.000151857 0.001024027 -0.000227582 7 1 0.000026635 0.000408721 -0.000179424 8 1 0.000007988 -0.000480690 0.000035689 9 1 -0.000015534 0.000056865 -0.000164402 10 1 -0.000018515 -0.000056905 -0.000165068 11 1 0.000008381 0.000480999 0.000034662 12 1 0.000026515 -0.000409013 -0.000179721 13 6 0.001291012 0.001192227 0.000408025 14 8 -0.001060365 -0.000985867 -0.000138069 15 6 0.000236072 0.000006997 -0.000775344 16 6 0.001298068 -0.001189526 0.000411197 17 1 0.000702071 -0.000000860 -0.000118875 18 1 0.000112514 -0.000001541 0.000759108 19 8 -0.001064017 0.000981022 -0.000140187 20 1 -0.000455067 -0.000082571 0.000175433 21 1 -0.000458045 0.000082500 0.000173268 22 1 0.000098418 0.000150694 -0.000568035 23 1 0.000097996 -0.000151202 -0.000569081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298068 RMS 0.000527034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834742 RMS 0.000253784 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.56D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5780D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01268 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08301 Eigenvalues --- 0.08388 0.08821 0.09078 0.09862 0.10130 Eigenvalues --- 0.11742 0.12149 0.12374 0.14945 0.16000 Eigenvalues --- 0.16847 0.18518 0.20501 0.23416 0.24223 Eigenvalues --- 0.25539 0.25596 0.27289 0.27645 0.28066 Eigenvalues --- 0.30087 0.32567 0.32905 0.33022 0.33093 Eigenvalues --- 0.33183 0.33194 0.33357 0.33380 0.33846 Eigenvalues --- 0.34073 0.35488 0.35888 0.36215 0.36473 Eigenvalues --- 0.37848 0.39043 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.19929890D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07476 -0.07476 Iteration 1 RMS(Cart)= 0.00575787 RMS(Int)= 0.00002428 Iteration 2 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00015 -0.00170 -0.00185 2.85613 R2 2.52884 0.00034 0.00033 0.00048 0.00081 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R4 2.94192 0.00045 -0.00002 0.00166 0.00164 2.94356 R5 2.06572 0.00048 -0.00002 0.00125 0.00122 2.06695 R6 2.92421 0.00083 -0.00007 0.00326 0.00320 2.92741 R7 2.94183 -0.00027 0.00038 -0.00133 -0.00095 2.94088 R8 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R9 2.06641 0.00042 -0.00022 0.00115 0.00092 2.06733 R10 2.94192 0.00045 -0.00002 0.00165 0.00164 2.94356 R11 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R12 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R13 2.85796 -0.00049 -0.00015 -0.00169 -0.00184 2.85612 R14 2.06572 0.00048 -0.00003 0.00125 0.00122 2.06695 R15 2.92423 0.00083 -0.00007 0.00325 0.00319 2.92742 R16 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R17 2.69761 -0.00072 -0.00118 -0.00202 -0.00320 2.69442 R18 2.93186 0.00063 0.00018 0.00270 0.00289 2.93475 R19 2.07113 0.00057 0.00008 0.00159 0.00167 2.07280 R20 2.67207 -0.00006 -0.00113 -0.00043 -0.00156 2.67051 R21 2.06996 0.00071 0.00036 0.00206 0.00243 2.07238 R22 2.07539 0.00074 0.00054 0.00217 0.00271 2.07810 R23 2.67204 -0.00006 -0.00113 -0.00042 -0.00155 2.67049 R24 2.69763 -0.00073 -0.00118 -0.00203 -0.00321 2.69442 R25 2.07112 0.00057 0.00008 0.00159 0.00167 2.07279 A1 1.99698 0.00007 0.00013 0.00009 0.00023 1.99720 A2 2.11825 0.00021 0.00082 0.00180 0.00262 2.12087 A3 2.16796 -0.00028 -0.00096 -0.00189 -0.00285 2.16511 A4 1.88853 -0.00017 0.00018 -0.00055 -0.00036 1.88817 A5 1.96458 0.00001 0.00024 -0.00037 -0.00013 1.96445 A6 1.90102 0.00010 -0.00010 0.00041 0.00031 1.90133 A7 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A8 1.85042 0.00011 -0.00051 0.00115 0.00064 1.85106 A9 1.91657 -0.00010 0.00014 -0.00034 -0.00019 1.91638 A10 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A11 1.91161 0.00001 -0.00029 0.00044 0.00015 1.91176 A12 1.90486 0.00016 -0.00025 0.00209 0.00184 1.90670 A13 1.93523 -0.00003 -0.00009 -0.00095 -0.00103 1.93419 A14 1.93869 -0.00022 0.00009 -0.00195 -0.00186 1.93683 A15 1.86421 0.00004 0.00044 0.00048 0.00092 1.86512 A16 1.90860 0.00005 0.00010 -0.00004 0.00005 1.90865 A17 1.93521 -0.00003 -0.00009 -0.00094 -0.00102 1.93419 A18 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A19 1.91154 0.00001 -0.00029 0.00047 0.00018 1.91173 A20 1.90493 0.00016 -0.00025 0.00205 0.00180 1.90673 A21 1.86420 0.00004 0.00044 0.00049 0.00092 1.86512 A22 1.88859 -0.00017 0.00018 -0.00057 -0.00039 1.88820 A23 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A24 1.85038 0.00011 -0.00050 0.00117 0.00067 1.85105 A25 1.96458 0.00001 0.00024 -0.00036 -0.00012 1.96445 A26 1.90100 0.00010 -0.00010 0.00041 0.00032 1.90131 A27 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A28 1.99697 0.00007 0.00013 0.00009 0.00023 1.99720 A29 2.16796 -0.00028 -0.00096 -0.00189 -0.00285 2.16511 A30 2.11825 0.00021 0.00082 0.00180 0.00262 2.12088 A31 1.98583 0.00043 0.00002 0.00316 0.00318 1.98901 A32 1.91252 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A33 1.90743 0.00001 -0.00052 0.00031 -0.00022 1.90721 A34 1.83172 -0.00025 -0.00017 -0.00079 -0.00098 1.83074 A35 1.87042 -0.00010 0.00111 -0.00093 0.00019 1.87061 A36 1.95578 0.00007 -0.00055 -0.00082 -0.00136 1.95441 A37 1.89157 0.00062 0.00015 0.00439 0.00450 1.89607 A38 1.89793 0.00027 0.00066 0.00132 0.00198 1.89992 A39 1.92942 0.00011 0.00040 0.00009 0.00050 1.92992 A40 1.88507 -0.00062 0.00031 -0.00111 -0.00083 1.88424 A41 1.92311 -0.00013 -0.00235 -0.00161 -0.00396 1.91915 A42 1.89795 0.00026 0.00066 0.00130 0.00196 1.89991 A43 1.92946 0.00011 0.00040 0.00007 0.00047 1.92993 A44 1.91253 -0.00016 0.00014 -0.00097 -0.00083 1.91170 A45 1.98582 0.00043 0.00002 0.00317 0.00320 1.98902 A46 1.90744 0.00001 -0.00052 0.00030 -0.00023 1.90721 A47 1.83170 -0.00025 -0.00017 -0.00078 -0.00096 1.83074 A48 1.95579 0.00007 -0.00055 -0.00082 -0.00137 1.95441 A49 1.87041 -0.00010 0.00111 -0.00093 0.00018 1.87059 A50 1.89157 0.00062 0.00014 0.00438 0.00450 1.89607 D1 -1.00928 -0.00001 0.00035 -0.00041 -0.00006 -1.00934 D2 3.12468 0.00003 0.00007 0.00048 0.00055 3.12523 D3 0.99481 0.00008 -0.00020 0.00087 0.00067 0.99548 D4 2.13098 -0.00002 0.00041 0.00093 0.00134 2.13232 D5 -0.01825 0.00002 0.00013 0.00182 0.00195 -0.01630 D6 -2.14811 0.00007 -0.00014 0.00220 0.00206 -2.14605 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D8 3.14023 -0.00001 0.00006 0.00137 0.00143 -3.14152 D9 -3.14025 0.00001 -0.00006 -0.00135 -0.00141 3.14152 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.95613 -0.00001 -0.00036 0.00023 -0.00013 0.95600 D12 3.08010 -0.00001 -0.00059 -0.00069 -0.00127 3.07882 D13 -1.16786 0.00012 -0.00037 0.00134 0.00097 -1.16689 D14 3.12092 -0.00008 0.00006 -0.00074 -0.00068 3.12024 D15 -1.03830 -0.00008 -0.00017 -0.00166 -0.00182 -1.04012 D16 0.99693 0.00006 0.00005 0.00037 0.00042 0.99735 D17 -1.08096 -0.00010 -0.00007 -0.00056 -0.00064 -1.08160 D18 1.04301 -0.00010 -0.00030 -0.00148 -0.00178 1.04123 D19 3.07824 0.00004 -0.00009 0.00054 0.00046 3.07870 D20 -0.94494 0.00005 0.00019 -0.00029 -0.00009 -0.94504 D21 1.09925 -0.00010 0.00008 0.00006 0.00013 1.09938 D22 -3.09426 0.00006 0.00114 0.00117 0.00230 -3.09195 D23 1.08372 -0.00004 0.00010 -0.00013 -0.00003 1.08369 D24 3.12791 -0.00019 -0.00002 0.00022 0.00020 3.12811 D25 -1.06559 -0.00003 0.00104 0.00133 0.00237 -1.06323 D26 -3.10363 0.00004 -0.00013 0.00012 -0.00001 -3.10363 D27 -1.05943 -0.00012 -0.00025 0.00047 0.00022 -1.05922 D28 1.03025 0.00005 0.00081 0.00158 0.00238 1.03263 D29 -0.00015 0.00000 0.00001 0.00007 0.00008 -0.00007 D30 2.10943 0.00002 -0.00034 0.00004 -0.00030 2.10913 D31 -2.10371 -0.00009 0.00021 -0.00122 -0.00101 -2.10472 D32 -2.10982 -0.00002 0.00037 0.00015 0.00052 -2.10930 D33 -0.00024 0.00000 0.00001 0.00012 0.00013 -0.00010 D34 2.06981 -0.00011 0.00056 -0.00114 -0.00057 2.06923 D35 2.10330 0.00009 -0.00018 0.00142 0.00124 2.10454 D36 -2.07030 0.00011 -0.00053 0.00138 0.00085 -2.06945 D37 -0.00025 0.00000 0.00002 0.00013 0.00014 -0.00011 D38 -0.95591 0.00001 0.00034 -0.00033 0.00001 -0.95589 D39 -3.12073 0.00008 -0.00008 0.00065 0.00057 -3.12016 D40 1.08116 0.00010 0.00006 0.00047 0.00053 1.08169 D41 -3.07982 0.00001 0.00057 0.00056 0.00112 -3.07870 D42 1.03854 0.00008 0.00015 0.00153 0.00169 1.04022 D43 -1.04276 0.00010 0.00028 0.00135 0.00164 -1.04112 D44 1.16815 -0.00012 0.00035 -0.00147 -0.00112 1.16702 D45 -0.99668 -0.00006 -0.00007 -0.00049 -0.00056 -0.99724 D46 -3.07798 -0.00004 0.00006 -0.00067 -0.00061 -3.07858 D47 1.00928 0.00001 -0.00035 0.00039 0.00005 1.00932 D48 -2.13103 0.00002 -0.00041 -0.00090 -0.00131 -2.13234 D49 -3.12465 -0.00003 -0.00007 -0.00051 -0.00058 -3.12523 D50 0.01823 -0.00002 -0.00013 -0.00181 -0.00194 0.01629 D51 -0.99479 -0.00008 0.00020 -0.00090 -0.00069 -0.99548 D52 2.14809 -0.00007 0.00014 -0.00219 -0.00205 2.14604 D53 -3.12784 0.00019 0.00002 -0.00025 -0.00022 -3.12805 D54 -1.08363 0.00004 -0.00009 0.00008 -0.00002 -1.08364 D55 1.06566 0.00003 -0.00103 -0.00136 -0.00239 1.06327 D56 -1.09914 0.00010 -0.00008 -0.00010 -0.00017 -1.09931 D57 0.94507 -0.00005 -0.00020 0.00023 0.00003 0.94510 D58 3.09436 -0.00006 -0.00114 -0.00121 -0.00234 3.09202 D59 1.05953 0.00012 0.00024 -0.00050 -0.00025 1.05928 D60 3.10373 -0.00004 0.00013 -0.00017 -0.00004 3.10369 D61 -1.03017 -0.00005 -0.00081 -0.00161 -0.00242 -1.03258 D62 1.84969 -0.00005 0.00041 0.00745 0.00786 1.85755 D63 -0.24088 0.00007 0.00034 0.00739 0.00774 -0.23314 D64 -2.32297 0.00017 0.00053 0.00917 0.00971 -2.31326 D65 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00004 D66 -2.13885 -0.00028 0.00001 -0.00276 -0.00275 -2.14160 D67 2.12039 -0.00005 -0.00094 -0.00079 -0.00173 2.11865 D68 2.13868 0.00028 -0.00001 0.00281 0.00281 2.14149 D69 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D70 -2.02403 0.00023 -0.00095 0.00198 0.00103 -2.02299 D71 -2.12053 0.00005 0.00094 0.00085 0.00179 -2.11874 D72 2.02389 -0.00023 0.00095 -0.00194 -0.00100 2.02289 D73 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D74 2.45988 -0.00016 0.00083 -0.01143 -0.01060 2.44928 D75 -1.70993 -0.00009 -0.00140 -0.01252 -0.01391 -1.72384 D76 0.40306 -0.00028 -0.00048 -0.01308 -0.01356 0.38950 D77 -0.40311 0.00028 0.00048 0.01310 0.01357 -0.38954 D78 -2.45992 0.00016 -0.00083 0.01143 0.01060 -2.44933 D79 1.70985 0.00009 0.00140 0.01255 0.01394 1.72379 D80 -1.84955 0.00005 -0.00040 -0.00750 -0.00791 -1.85746 D81 0.24101 -0.00007 -0.00034 -0.00742 -0.00777 0.23324 D82 2.32310 -0.00017 -0.00053 -0.00921 -0.00975 2.31335 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045477 0.001800 NO RMS Displacement 0.005757 0.001200 NO Predicted change in Energy=-3.079211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628395 -0.669261 1.487994 2 6 0 -0.731665 -1.294423 0.115832 3 6 0 -2.038500 -0.778160 -0.556457 4 6 0 -2.038494 0.778086 -0.556562 5 6 0 -0.731703 1.294435 0.115745 6 6 0 -0.628419 0.669370 1.487949 7 1 0 -0.560742 -1.277766 2.385906 8 1 0 -0.712481 -2.387494 0.150284 9 1 0 -2.103410 -1.168290 -1.580077 10 1 0 -2.103295 1.168075 -1.580244 11 1 0 -0.712555 2.387509 0.150123 12 1 0 -0.560785 1.277935 2.385822 13 6 0 0.435139 0.776494 -0.761748 14 8 0 1.727020 1.142976 -0.282470 15 6 0 2.342551 -0.000011 0.275881 16 6 0 0.435135 -0.776509 -0.761724 17 1 0 3.404530 0.000003 0.002277 18 1 0 2.236923 -0.000025 1.370480 19 8 0 1.727047 -1.142981 -0.282512 20 1 0 -2.903016 1.169682 -0.012452 21 1 0 -2.902968 -1.169671 -0.012198 22 1 0 0.336734 1.187014 -1.774135 23 1 0 0.336685 -1.187060 -1.774092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511397 0.000000 3 C 2.485968 1.557664 0.000000 4 C 2.874614 2.540711 1.556247 0.000000 5 C 2.397883 2.588858 2.540713 1.557663 0.000000 6 C 1.338631 2.397884 2.874590 2.485992 1.511396 7 H 1.086785 2.276561 3.330296 3.881804 3.434978 8 H 2.179189 1.093782 2.201764 3.504118 3.682141 9 H 3.440604 2.184880 1.097366 2.200040 3.289743 10 H 3.868490 3.289671 2.200039 1.097367 2.184859 11 H 3.337787 3.682141 3.504118 2.201762 1.093782 12 H 2.145282 3.434979 3.881774 3.330329 2.276561 13 C 2.877959 2.533826 2.928820 2.482129 1.549122 14 O 3.459295 3.484923 4.236151 3.793068 2.495363 15 C 3.277748 3.339450 4.526800 4.526804 3.339502 16 C 2.490749 1.549116 2.482138 2.928770 2.533826 17 H 4.349684 4.335498 5.526690 5.526683 4.335534 18 H 2.944781 3.473057 4.753717 4.753750 3.473144 19 O 2.984495 2.495372 3.793085 4.236143 3.484976 20 H 3.287393 3.286798 2.199413 1.093984 2.178669 21 H 2.770320 2.178649 1.093985 2.199411 3.286728 22 H 3.875399 3.297117 3.314572 2.700262 2.173648 23 H 3.441032 2.173640 2.700249 3.314461 3.297083 6 7 8 9 10 6 C 0.000000 7 H 2.145284 0.000000 8 H 3.337788 2.500505 0.000000 9 H 3.868511 4.256857 2.532842 0.000000 10 H 3.440607 4.908355 4.191797 2.336365 0.000000 11 H 2.179188 4.296046 4.775003 4.191870 2.532853 12 H 1.086785 2.555701 4.296046 4.908366 4.256886 13 C 2.490736 3.888378 3.487069 3.300921 2.695722 14 O 2.984422 4.267795 4.313080 4.658104 4.044275 15 C 3.277780 3.809721 3.879313 4.957422 4.957335 16 C 2.877975 3.339252 2.178085 2.695812 3.300758 17 H 4.349707 4.799767 4.761494 5.848603 5.848495 18 H 2.944838 3.238926 3.985959 5.376720 5.376683 19 O 3.459388 3.517471 2.772620 4.044344 4.657961 20 H 2.770435 4.150708 4.180721 2.926248 1.759980 21 H 3.287261 3.353895 2.511519 1.759982 2.926312 22 H 3.441027 4.917981 4.193011 3.396972 2.447793 23 H 3.875393 4.256663 2.499002 2.447869 3.396725 11 12 13 14 15 11 H 0.000000 12 H 2.500507 0.000000 13 C 2.178091 3.339236 0.000000 14 O 2.772639 3.517392 1.425823 0.000000 15 C 3.879399 3.809771 2.306047 1.413171 0.000000 16 C 3.487071 3.888398 1.553003 2.362853 2.306038 17 H 4.761558 4.799804 3.162903 2.049758 1.096658 18 H 3.986102 3.239023 2.897551 2.073330 1.099683 19 O 4.313141 4.267905 2.362853 2.285957 1.413163 20 H 2.511504 3.354025 3.443737 4.637980 5.382127 21 H 4.180644 4.150553 3.936031 5.182487 5.382060 22 H 2.498992 4.256647 1.096876 2.039583 3.104012 23 H 4.192976 4.917980 2.211352 3.096294 3.104025 16 17 18 19 20 16 C 0.000000 17 H 3.162906 0.000000 18 H 2.897527 1.798690 0.000000 19 O 1.425828 2.049747 2.073331 0.000000 20 H 3.936028 6.415100 5.449742 5.182551 0.000000 21 H 3.443733 6.415051 5.449619 4.637977 2.339353 22 H 2.211352 3.738449 3.861137 3.096253 3.687792 23 H 1.096874 3.738486 3.861125 2.039573 4.376445 21 22 23 21 H 0.000000 22 H 4.376534 0.000000 23 H 3.687808 2.374074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636750 -0.669265 1.480486 2 6 0 -0.730951 -1.294425 0.107670 3 6 0 -2.033317 -0.778164 -0.573236 4 6 0 -2.033314 0.778082 -0.573340 5 6 0 -0.730995 1.294433 0.107587 6 6 0 -0.636776 0.669366 1.480443 7 1 0 -0.575029 -1.277771 2.378824 8 1 0 -0.711992 -2.387496 0.142247 9 1 0 -2.091462 -1.168293 -1.597263 10 1 0 -2.091351 1.168072 -1.597427 11 1 0 -0.712077 2.387507 0.142092 12 1 0 -0.575078 1.277930 2.378743 13 6 0 0.441621 0.776496 -0.762179 14 8 0 1.730306 1.142980 -0.274376 15 6 0 2.342138 -0.000005 0.288028 16 6 0 0.441620 -0.776507 -0.762157 17 1 0 3.405901 0.000011 0.021446 18 1 0 2.229280 -0.000022 1.381905 19 8 0 1.730339 -1.142976 -0.274421 20 1 0 -2.901413 1.169676 -0.034953 21 1 0 -2.901361 -1.169678 -0.034701 22 1 0 0.349905 1.187017 -1.775193 23 1 0 0.349862 -1.187057 -1.775154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401029 1.1612099 1.0588928 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8123599322 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000668 0.000001 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700942 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130856 -0.000142681 -0.000074074 2 6 -0.000095434 -0.000004020 0.000341249 3 6 0.000250315 0.000135802 -0.000056853 4 6 0.000250468 -0.000135754 -0.000057488 5 6 -0.000093092 0.000003361 0.000339821 6 6 0.000128651 0.000142275 -0.000073492 7 1 -0.000002652 0.000024554 -0.000076105 8 1 -0.000004953 -0.000090599 -0.000029061 9 1 -0.000037283 -0.000047267 -0.000023995 10 1 -0.000038418 0.000046890 -0.000023904 11 1 -0.000004674 0.000090744 -0.000029062 12 1 -0.000002749 -0.000024314 -0.000076275 13 6 0.000246741 0.000265417 -0.000242677 14 8 -0.000522508 0.000191910 0.000161114 15 6 0.000249590 0.000002435 0.000262497 16 6 0.000249809 -0.000265445 -0.000243939 17 1 -0.000059328 0.000000221 -0.000268707 18 1 -0.000110484 -0.000000129 0.000056918 19 8 -0.000526346 -0.000193352 0.000160517 20 1 -0.000018217 0.000070706 0.000044818 21 1 -0.000018910 -0.000070528 0.000043702 22 1 0.000014554 0.000033505 -0.000067124 23 1 0.000014064 -0.000033729 -0.000067880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526346 RMS 0.000163763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385075 RMS 0.000087889 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.06D-05 DEPred=-3.08D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2569D-01 Trust test= 9.93D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01045 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05004 0.05546 0.06534 0.06854 Eigenvalues --- 0.07467 0.07565 0.07737 0.07814 0.08222 Eigenvalues --- 0.08376 0.08839 0.09668 0.10131 0.10207 Eigenvalues --- 0.11744 0.12147 0.12399 0.15079 0.16000 Eigenvalues --- 0.16865 0.18519 0.21746 0.23578 0.24232 Eigenvalues --- 0.25352 0.25540 0.27284 0.28068 0.28767 Eigenvalues --- 0.29821 0.32489 0.32905 0.33022 0.33090 Eigenvalues --- 0.33193 0.33195 0.33348 0.33380 0.33762 Eigenvalues --- 0.33931 0.34900 0.35907 0.36215 0.36245 Eigenvalues --- 0.37215 0.39070 0.51354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.98491624D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98676 0.03280 -0.01957 Iteration 1 RMS(Cart)= 0.00126532 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R2 2.52965 0.00013 0.00008 0.00019 0.00027 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R5 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R6 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92760 R7 2.94088 0.00008 0.00011 -0.00034 -0.00023 2.94065 R8 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R9 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06758 R10 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R11 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R12 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06757 R13 2.85612 -0.00012 -0.00002 -0.00063 -0.00065 2.85547 R14 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R15 2.92742 -0.00010 -0.00006 0.00025 0.00019 2.92761 R16 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R17 2.69442 -0.00038 -0.00027 -0.00112 -0.00138 2.69303 R18 2.93475 0.00025 0.00001 0.00177 0.00178 2.93653 R19 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R20 2.67051 0.00021 -0.00028 0.00042 0.00014 2.67065 R21 2.07238 0.00001 0.00006 0.00024 0.00031 2.07269 R22 2.07810 0.00007 0.00011 0.00041 0.00052 2.07862 R23 2.67049 0.00021 -0.00027 0.00043 0.00015 2.67064 R24 2.69442 -0.00039 -0.00027 -0.00112 -0.00139 2.69304 R25 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 A1 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A2 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12109 A3 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A4 1.88817 0.00005 0.00005 0.00071 0.00077 1.88894 A5 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A6 1.90133 -0.00006 -0.00003 -0.00084 -0.00087 1.90046 A7 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A8 1.85106 -0.00005 -0.00014 -0.00007 -0.00021 1.85085 A9 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A10 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A11 1.91176 0.00000 -0.00008 0.00022 0.00014 1.91190 A12 1.90670 -0.00006 -0.00009 -0.00030 -0.00039 1.90631 A13 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A14 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93677 A15 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A16 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A17 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A18 1.93683 0.00000 0.00005 -0.00010 -0.00006 1.93678 A19 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A20 1.90673 -0.00006 -0.00009 -0.00031 -0.00040 1.90632 A21 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A22 1.88820 0.00005 0.00005 0.00070 0.00075 1.88895 A23 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A24 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85085 A25 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A26 1.90131 -0.00006 -0.00003 -0.00083 -0.00086 1.90045 A27 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A28 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A29 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A30 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A31 1.98901 -0.00023 -0.00004 -0.00205 -0.00209 1.98692 A32 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91151 A33 1.90721 0.00009 -0.00013 0.00093 0.00079 1.90800 A34 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A35 1.87061 0.00008 0.00029 0.00065 0.00094 1.87155 A36 1.95441 -0.00002 -0.00013 0.00061 0.00049 1.95490 A37 1.89607 -0.00012 -0.00002 0.00093 0.00090 1.89698 A38 1.89992 -0.00009 0.00015 -0.00086 -0.00071 1.89920 A39 1.92992 -0.00005 0.00010 -0.00014 -0.00004 1.92988 A40 1.88424 0.00009 0.00009 0.00053 0.00062 1.88486 A41 1.91915 0.00019 -0.00056 0.00142 0.00086 1.92001 A42 1.89991 -0.00009 0.00015 -0.00086 -0.00071 1.89920 A43 1.92993 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A44 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A45 1.98902 -0.00024 -0.00004 -0.00205 -0.00209 1.98693 A46 1.90721 0.00009 -0.00013 0.00092 0.00079 1.90800 A47 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A48 1.95441 -0.00002 -0.00013 0.00061 0.00049 1.95490 A49 1.87059 0.00008 0.00029 0.00066 0.00095 1.87154 A50 1.89607 -0.00012 -0.00002 0.00093 0.00091 1.89697 D1 -1.00934 0.00010 0.00009 0.00094 0.00103 -1.00831 D2 3.12523 0.00002 0.00001 0.00027 0.00028 3.12551 D3 0.99548 0.00003 -0.00006 0.00080 0.00074 0.99622 D4 2.13232 0.00006 0.00009 0.00092 0.00101 2.13333 D5 -0.01630 -0.00002 0.00001 0.00025 0.00026 -0.01604 D6 -2.14605 0.00000 -0.00006 0.00079 0.00072 -2.14533 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -3.14152 -0.00004 0.00000 -0.00002 -0.00002 -3.14154 D9 3.14152 0.00004 0.00000 0.00002 0.00002 3.14154 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.95600 -0.00009 -0.00009 -0.00088 -0.00097 0.95503 D12 3.07882 -0.00003 -0.00014 -0.00034 -0.00047 3.07835 D13 -1.16689 -0.00008 -0.00011 -0.00070 -0.00081 -1.16770 D14 3.12024 -0.00002 0.00003 -0.00005 -0.00003 3.12021 D15 -1.04012 0.00004 -0.00002 0.00049 0.00047 -1.03965 D16 0.99735 0.00000 0.00001 0.00012 0.00013 0.99748 D17 -1.08160 -0.00002 -0.00001 -0.00022 -0.00023 -1.08183 D18 1.04123 0.00004 -0.00006 0.00032 0.00026 1.04149 D19 3.07870 0.00000 -0.00003 -0.00004 -0.00007 3.07863 D20 -0.94504 -0.00001 0.00005 -0.00049 -0.00044 -0.94548 D21 1.09938 -0.00005 0.00002 -0.00186 -0.00184 1.09755 D22 -3.09195 -0.00004 0.00027 -0.00171 -0.00144 -3.09339 D23 1.08369 -0.00001 0.00003 -0.00011 -0.00008 1.08361 D24 3.12811 -0.00005 -0.00001 -0.00147 -0.00148 3.12663 D25 -1.06323 -0.00004 0.00024 -0.00132 -0.00108 -1.06431 D26 -3.10363 0.00000 -0.00003 -0.00022 -0.00025 -3.10389 D27 -1.05922 -0.00004 -0.00007 -0.00158 -0.00165 -1.06086 D28 1.03263 -0.00003 0.00018 -0.00143 -0.00125 1.03138 D29 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D30 2.10913 0.00004 -0.00009 0.00061 0.00053 2.10965 D31 -2.10472 0.00005 0.00007 0.00036 0.00042 -2.10430 D32 -2.10930 -0.00004 0.00009 -0.00052 -0.00043 -2.10973 D33 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D34 2.06923 0.00001 0.00016 -0.00020 -0.00004 2.06919 D35 2.10454 -0.00005 -0.00006 -0.00026 -0.00032 2.10422 D36 -2.06945 -0.00001 -0.00015 0.00032 0.00017 -2.06928 D37 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00004 D38 -0.95589 0.00009 0.00009 0.00082 0.00091 -0.95499 D39 -3.12016 0.00002 -0.00003 0.00001 -0.00002 -3.12018 D40 1.08169 0.00002 0.00001 0.00017 0.00018 1.08186 D41 -3.07870 0.00003 0.00013 0.00027 0.00040 -3.07830 D42 1.04022 -0.00004 0.00002 -0.00055 -0.00053 1.03969 D43 -1.04112 -0.00004 0.00005 -0.00038 -0.00033 -1.04145 D44 1.16702 0.00008 0.00011 0.00063 0.00073 1.16775 D45 -0.99724 0.00000 -0.00001 -0.00019 -0.00020 -0.99744 D46 -3.07858 0.00000 0.00002 -0.00002 0.00000 -3.07858 D47 1.00932 -0.00010 -0.00009 -0.00092 -0.00101 1.00831 D48 -2.13234 -0.00006 -0.00009 -0.00091 -0.00100 -2.13334 D49 -3.12523 -0.00001 -0.00001 -0.00026 -0.00028 -3.12550 D50 0.01629 0.00002 -0.00001 -0.00025 -0.00026 0.01603 D51 -0.99548 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D52 2.14604 0.00000 0.00006 -0.00078 -0.00072 2.14532 D53 -3.12805 0.00005 0.00001 0.00145 0.00146 -3.12659 D54 -1.08364 0.00001 -0.00002 0.00009 0.00007 -1.08358 D55 1.06327 0.00004 -0.00024 0.00131 0.00107 1.06434 D56 -1.09931 0.00005 -0.00002 0.00183 0.00181 -1.09750 D57 0.94510 0.00001 -0.00005 0.00047 0.00042 0.94552 D58 3.09202 0.00004 -0.00027 0.00168 0.00142 3.09343 D59 1.05928 0.00004 0.00007 0.00156 0.00162 1.06091 D60 3.10369 0.00000 0.00003 0.00020 0.00023 3.10392 D61 -1.03258 0.00003 -0.00018 0.00141 0.00123 -1.03135 D62 1.85755 -0.00004 0.00000 0.00190 0.00190 1.85945 D63 -0.23314 0.00004 -0.00001 0.00329 0.00327 -0.22987 D64 -2.31326 -0.00001 0.00001 0.00224 0.00225 -2.31101 D65 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D66 -2.14160 0.00023 0.00004 0.00255 0.00259 -2.13901 D67 2.11865 0.00010 -0.00022 0.00143 0.00121 2.11986 D68 2.14149 -0.00023 -0.00004 -0.00252 -0.00255 2.13894 D69 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D70 -2.02299 -0.00013 -0.00026 -0.00110 -0.00136 -2.02435 D71 -2.11874 -0.00010 0.00022 -0.00140 -0.00118 -2.11992 D72 2.02289 0.00013 0.00026 0.00113 0.00139 2.02428 D73 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D74 2.44928 -0.00016 0.00036 -0.00675 -0.00640 2.44289 D75 -1.72384 -0.00001 -0.00018 -0.00564 -0.00582 -1.72966 D76 0.38950 -0.00005 0.00005 -0.00556 -0.00550 0.38400 D77 -0.38954 0.00005 -0.00005 0.00557 0.00551 -0.38403 D78 -2.44933 0.00016 -0.00036 0.00676 0.00641 -2.44292 D79 1.72379 0.00001 0.00018 0.00565 0.00583 1.72963 D80 -1.85746 0.00004 0.00000 -0.00192 -0.00193 -1.85939 D81 0.23324 -0.00004 0.00001 -0.00332 -0.00330 0.22994 D82 2.31335 0.00001 -0.00001 -0.00227 -0.00228 2.31108 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005872 0.001800 NO RMS Displacement 0.001266 0.001200 NO Predicted change in Energy=-5.038373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627486 -0.669331 1.487326 2 6 0 -0.732119 -1.294664 0.115724 3 6 0 -2.038504 -0.778096 -0.556853 4 6 0 -2.038506 0.778030 -0.556932 5 6 0 -0.732144 1.294672 0.115631 6 6 0 -0.627504 0.669440 1.487278 7 1 0 -0.558928 -1.277361 2.385324 8 1 0 -0.713195 -2.387915 0.150066 9 1 0 -2.103558 -1.168441 -1.580451 10 1 0 -2.103519 1.168271 -1.580573 11 1 0 -0.713243 2.387925 0.149894 12 1 0 -0.558961 1.277535 2.385233 13 6 0 0.434924 0.776954 -0.761875 14 8 0 1.724857 1.143293 -0.279426 15 6 0 2.341739 -0.000002 0.276989 16 6 0 0.434922 -0.776988 -0.761838 17 1 0 3.402791 0.000004 -0.000831 18 1 0 2.239455 0.000001 1.372179 19 8 0 1.724878 -1.143304 -0.279428 20 1 0 -2.903095 1.169601 -0.012650 21 1 0 -2.903069 -1.169613 -0.012493 22 1 0 0.337818 1.188030 -1.774367 23 1 0 0.337783 -1.188114 -1.774307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511053 0.000000 3 C 2.486256 1.557512 0.000000 4 C 2.874860 2.540703 1.556126 0.000000 5 C 2.397875 2.589335 2.540704 1.557511 0.000000 6 C 1.338771 2.397876 2.874848 2.486265 1.511052 7 H 1.086647 2.276264 3.330888 3.882094 3.434656 8 H 2.179252 1.093954 2.201748 3.504212 3.682796 9 H 3.440807 2.184900 1.097431 2.200130 3.290045 10 H 3.868779 3.290016 2.200130 1.097431 2.184892 11 H 3.338097 3.682796 3.504212 2.201747 1.093954 12 H 2.145046 3.434656 3.882079 3.330900 2.276264 13 C 2.877387 2.534515 2.928833 2.481906 1.549224 14 O 3.455508 3.483749 4.234571 3.791217 2.493159 15 C 3.275548 3.339275 4.526285 4.526291 3.339308 16 C 2.489787 1.549222 2.481906 2.928808 2.534516 17 H 4.348075 4.334424 5.524699 5.524698 4.334446 18 H 2.946288 3.476361 4.756840 4.756863 3.476418 19 O 2.979880 2.493168 3.791224 4.234571 3.483784 20 H 3.287856 3.286673 2.199363 1.094114 2.178331 21 H 2.770923 2.178325 1.094114 2.199362 3.286644 22 H 3.875596 3.298633 3.315856 2.701326 2.174462 23 H 3.440803 2.174456 2.701305 3.315792 3.298611 6 7 8 9 10 6 C 0.000000 7 H 2.145047 0.000000 8 H 3.338098 2.500701 0.000000 9 H 3.868786 4.257360 2.532768 0.000000 10 H 3.440808 4.908688 4.192203 2.336712 0.000000 11 H 2.179252 4.295962 4.775840 4.192232 2.532773 12 H 1.086647 2.554896 4.295961 4.908689 4.257372 13 C 2.489779 3.887520 3.488009 3.301290 2.695753 14 O 2.979829 4.263348 4.312539 4.657633 4.043522 15 C 3.275570 3.806651 3.879544 4.957419 4.957390 16 C 2.877400 3.338074 2.178263 2.695782 3.301218 17 H 4.348091 4.797981 4.760911 5.846396 5.846356 18 H 2.946328 3.238682 3.989216 5.380060 5.380057 19 O 3.455574 3.512071 2.770870 4.043540 4.657572 20 H 2.770967 4.151268 4.180676 2.926380 1.760030 21 H 3.287799 3.355016 2.511221 1.760031 2.926406 22 H 3.440801 4.917859 4.194694 3.398658 2.449096 23 H 3.875593 4.256123 2.499458 2.449105 3.398534 11 12 13 14 15 11 H 0.000000 12 H 2.500702 0.000000 13 C 2.178265 3.338065 0.000000 14 O 2.770876 3.512016 1.425093 0.000000 15 C 3.879596 3.806686 2.306262 1.413246 0.000000 16 C 3.488010 3.887535 1.553942 2.363078 2.306257 17 H 4.760948 4.798007 3.160866 2.049436 1.096821 18 H 3.989309 3.238750 2.900719 2.073578 1.099956 19 O 4.312578 4.263426 2.363075 2.286597 1.413243 20 H 2.511213 3.355065 3.443527 4.635710 5.381464 21 H 4.180644 4.151201 3.936101 5.180587 5.381431 22 H 2.499451 4.256113 1.097066 2.039786 3.104059 23 H 4.194671 4.917860 2.212679 3.097435 3.104073 16 17 18 19 20 16 C 0.000000 17 H 3.160870 0.000000 18 H 2.900703 1.799586 0.000000 19 O 1.425094 2.049430 2.073581 0.000000 20 H 3.936096 6.413447 5.452663 5.180621 0.000000 21 H 3.443523 6.413424 5.452601 4.635713 2.339214 22 H 2.212678 3.735090 3.863727 3.097402 3.688835 23 H 1.097066 3.735120 3.863722 2.039780 4.377847 21 22 23 21 H 0.000000 22 H 4.377902 0.000000 23 H 3.688827 2.376145 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633705 -0.669342 1.480134 2 6 0 -0.730886 -1.294665 0.107979 3 6 0 -2.033600 -0.778095 -0.571679 4 6 0 -2.033604 0.778032 -0.571747 5 6 0 -0.730915 1.294670 0.107905 6 6 0 -0.633725 0.669429 1.480096 7 1 0 -0.570024 -1.277379 2.378487 8 1 0 -0.712147 -2.387916 0.142416 9 1 0 -2.093093 -1.168432 -1.595618 10 1 0 -2.093056 1.168279 -1.595723 11 1 0 -0.712202 2.387924 0.142278 12 1 0 -0.570061 1.277518 2.378414 13 6 0 0.440903 0.776961 -0.763253 14 8 0 1.728196 1.143299 -0.273802 15 6 0 2.342049 0.000001 0.285947 16 6 0 0.440903 -0.776981 -0.763228 17 1 0 3.404594 0.000011 0.013894 18 1 0 2.233818 -0.000004 1.380565 19 8 0 1.728221 -1.143298 -0.273821 20 1 0 -2.901137 1.169597 -0.032166 21 1 0 -2.901107 -1.169617 -0.032026 22 1 0 0.349296 1.188045 -1.776255 23 1 0 0.349265 -1.188100 -1.776212 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400927 1.1622062 1.0594432 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9026693079 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000434 0.000001 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707248 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023942 0.000097083 0.000004953 2 6 -0.000077881 -0.000026726 -0.000001579 3 6 0.000059565 0.000033544 0.000041136 4 6 0.000059480 -0.000033566 0.000040674 5 6 -0.000076834 0.000026518 -0.000002381 6 6 0.000023607 -0.000097415 0.000005234 7 1 0.000011942 -0.000044918 -0.000011906 8 1 0.000004574 0.000022743 -0.000017087 9 1 -0.000009993 -0.000025720 0.000014110 10 1 -0.000010360 0.000025475 0.000014238 11 1 0.000004644 -0.000022717 -0.000016983 12 1 0.000011952 0.000045110 -0.000011911 13 6 -0.000026666 -0.000054238 -0.000167558 14 8 -0.000125874 0.000132395 0.000146728 15 6 0.000418559 0.000000726 0.000187364 16 6 -0.000024768 0.000054461 -0.000168440 17 1 -0.000082590 0.000000123 -0.000078871 18 1 -0.000074024 -0.000000157 -0.000136092 19 8 -0.000127371 -0.000133024 0.000147229 20 1 0.000006707 0.000023121 -0.000016393 21 1 0.000006589 -0.000022991 -0.000016824 22 1 0.000002438 -0.000042751 0.000022286 23 1 0.000002363 0.000042925 0.000022074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418559 RMS 0.000083602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134673 RMS 0.000032741 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.31D-06 DEPred=-5.04D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5060D-02 Trust test= 1.25D+00 RLast= 1.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00721 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02958 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06673 Eigenvalues --- 0.07456 0.07566 0.07740 0.07889 0.08383 Eigenvalues --- 0.08479 0.08780 0.09216 0.10140 0.10355 Eigenvalues --- 0.11746 0.12151 0.12553 0.15305 0.16000 Eigenvalues --- 0.16852 0.18523 0.21833 0.23892 0.24229 Eigenvalues --- 0.25540 0.25941 0.27246 0.28069 0.28844 Eigenvalues --- 0.29997 0.32697 0.32905 0.33022 0.33086 Eigenvalues --- 0.33194 0.33201 0.33362 0.33380 0.33875 Eigenvalues --- 0.34489 0.35560 0.35919 0.36215 0.37138 Eigenvalues --- 0.39081 0.39449 0.52175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.42811529D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39558 -0.35516 -0.06411 0.02370 Iteration 1 RMS(Cart)= 0.00122066 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R5 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R6 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R7 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R8 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R9 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R10 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R11 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R12 2.06757 -0.00001 0.00020 -0.00013 0.00008 2.06765 R13 2.85547 0.00000 -0.00028 0.00009 -0.00020 2.85528 R14 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R15 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R16 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R17 2.69303 0.00006 -0.00030 0.00004 -0.00027 2.69277 R18 2.93653 -0.00006 0.00076 -0.00057 0.00019 2.93672 R19 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R20 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R21 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R22 2.07862 -0.00013 0.00014 -0.00039 -0.00024 2.07837 R23 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 R24 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R25 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A4 1.88894 0.00001 0.00023 0.00015 0.00038 1.88932 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.90046 -0.00003 -0.00030 -0.00032 -0.00061 1.89985 A7 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A8 1.85085 0.00002 0.00010 0.00017 0.00027 1.85113 A9 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A10 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A11 1.91190 -0.00001 0.00016 -0.00026 -0.00011 1.91179 A12 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A13 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A14 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A15 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A16 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A17 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A18 1.93678 0.00002 -0.00013 0.00028 0.00016 1.93693 A19 1.91189 -0.00001 0.00016 -0.00026 -0.00009 1.91180 A20 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A21 1.86496 -0.00001 -0.00017 -0.00011 -0.00028 1.86468 A22 1.88895 0.00001 0.00022 0.00015 0.00037 1.88932 A23 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A24 1.85085 0.00002 0.00011 0.00017 0.00028 1.85113 A25 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A26 1.90045 -0.00003 -0.00030 -0.00031 -0.00061 1.89985 A27 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A28 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A29 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A30 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A31 1.98692 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A32 1.91151 0.00000 -0.00015 0.00007 -0.00007 1.91144 A33 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A34 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A35 1.87155 0.00002 0.00003 0.00058 0.00061 1.87216 A36 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A37 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A38 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A39 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A40 1.88486 -0.00005 0.00011 0.00010 0.00021 1.88506 A41 1.92001 0.00009 0.00092 0.00018 0.00110 1.92110 A42 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A43 1.92989 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A44 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A45 1.98693 -0.00007 -0.00070 -0.00047 -0.00117 1.98576 A46 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A47 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A48 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A49 1.87154 0.00003 0.00003 0.00059 0.00062 1.87215 A50 1.89697 0.00001 0.00049 0.00059 0.00108 1.89805 D1 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D2 3.12551 0.00000 0.00011 -0.00010 0.00001 3.12552 D3 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D4 2.13333 0.00000 0.00032 0.00063 0.00096 2.13429 D5 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01543 D6 -2.14533 0.00002 0.00041 0.00075 0.00116 -2.14417 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D9 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.95503 -0.00001 -0.00028 -0.00004 -0.00031 0.95472 D12 3.07835 0.00000 -0.00005 0.00000 -0.00005 3.07830 D13 -1.16770 -0.00002 -0.00016 -0.00033 -0.00050 -1.16820 D14 3.12021 0.00001 -0.00006 0.00023 0.00017 3.12038 D15 -1.03965 0.00002 0.00016 0.00027 0.00043 -1.03922 D16 0.99748 -0.00001 0.00005 -0.00007 -0.00001 0.99747 D17 -1.08183 0.00001 -0.00009 0.00017 0.00007 -1.08175 D18 1.04149 0.00002 0.00013 0.00021 0.00034 1.04183 D19 3.07863 0.00000 0.00002 -0.00012 -0.00011 3.07852 D20 -0.94548 -0.00002 -0.00024 -0.00024 -0.00048 -0.94595 D21 1.09755 -0.00002 -0.00075 -0.00028 -0.00102 1.09652 D22 -3.09339 -0.00001 -0.00084 0.00018 -0.00066 -3.09405 D23 1.08361 -0.00001 -0.00006 -0.00013 -0.00019 1.08342 D24 3.12663 -0.00001 -0.00057 -0.00017 -0.00074 3.12589 D25 -1.06431 0.00000 -0.00066 0.00029 -0.00037 -1.06468 D26 -3.10389 -0.00001 -0.00006 -0.00013 -0.00018 -3.10407 D27 -1.06086 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D28 1.03138 0.00000 -0.00066 0.00029 -0.00036 1.03102 D29 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 D30 2.10965 0.00000 0.00030 -0.00020 0.00010 2.10976 D31 -2.10430 0.00000 0.00006 -0.00006 0.00000 -2.10429 D32 -2.10973 0.00000 -0.00026 0.00023 -0.00003 -2.10976 D33 -0.00004 0.00000 0.00003 0.00002 0.00004 0.00000 D34 2.06919 0.00000 -0.00022 0.00016 -0.00006 2.06914 D35 2.10422 0.00000 -0.00002 0.00009 0.00007 2.10429 D36 -2.06928 0.00000 0.00027 -0.00013 0.00014 -2.06914 D37 -0.00004 0.00000 0.00003 0.00002 0.00004 0.00000 D38 -0.95499 0.00001 0.00025 0.00002 0.00027 -0.95471 D39 -3.12018 -0.00001 0.00004 -0.00024 -0.00020 -3.12038 D40 1.08186 -0.00001 0.00007 -0.00019 -0.00011 1.08175 D41 -3.07830 0.00000 0.00002 -0.00002 0.00000 -3.07830 D42 1.03969 -0.00002 -0.00019 -0.00028 -0.00047 1.03922 D43 -1.04145 -0.00002 -0.00015 -0.00023 -0.00038 -1.04183 D44 1.16775 0.00002 0.00013 0.00031 0.00044 1.16820 D45 -0.99744 0.00001 -0.00008 0.00005 -0.00003 -0.99747 D46 -3.07858 0.00000 -0.00004 0.00010 0.00006 -3.07852 D47 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D48 -2.13334 0.00000 -0.00032 -0.00063 -0.00095 -2.13429 D49 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D50 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D51 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D52 2.14532 -0.00002 -0.00041 -0.00074 -0.00115 2.14417 D53 -3.12659 0.00001 0.00056 0.00016 0.00072 -3.12587 D54 -1.08358 0.00001 0.00006 0.00012 0.00018 -1.08340 D55 1.06434 0.00000 0.00065 -0.00030 0.00036 1.06470 D56 -1.09750 0.00002 0.00073 0.00026 0.00100 -1.09650 D57 0.94552 0.00002 0.00023 0.00022 0.00045 0.94597 D58 3.09343 0.00001 0.00083 -0.00019 0.00063 3.09407 D59 1.06091 0.00000 0.00055 0.00015 0.00071 1.06161 D60 3.10392 0.00001 0.00005 0.00011 0.00016 3.10408 D61 -1.03135 0.00000 0.00065 -0.00030 0.00034 -1.03100 D62 1.85945 0.00002 0.00094 0.00204 0.00298 1.86243 D63 -0.22987 0.00003 0.00150 0.00210 0.00360 -0.22627 D64 -2.31101 0.00003 0.00112 0.00219 0.00330 -2.30771 D65 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D66 -2.13901 0.00006 0.00091 0.00044 0.00135 -2.13767 D67 2.11986 0.00002 0.00071 -0.00016 0.00054 2.12041 D68 2.13894 -0.00006 -0.00089 -0.00041 -0.00131 2.13763 D69 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D70 -2.02435 -0.00004 -0.00020 -0.00058 -0.00078 -2.02513 D71 -2.11992 -0.00002 -0.00069 0.00018 -0.00051 -2.12044 D72 2.02428 0.00004 0.00021 0.00061 0.00082 2.02509 D73 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 D74 2.44289 -0.00007 -0.00322 -0.00273 -0.00596 2.43693 D75 -1.72966 0.00003 -0.00242 -0.00258 -0.00500 -1.73466 D76 0.38400 -0.00007 -0.00257 -0.00363 -0.00620 0.37780 D77 -0.38403 0.00007 0.00258 0.00364 0.00621 -0.37781 D78 -2.44292 0.00007 0.00323 0.00275 0.00597 -2.43695 D79 1.72963 -0.00003 0.00243 0.00259 0.00502 1.73465 D80 -1.85939 -0.00002 -0.00095 -0.00206 -0.00301 -1.86240 D81 0.22994 -0.00003 -0.00151 -0.00212 -0.00364 0.22630 D82 2.31108 -0.00003 -0.00113 -0.00221 -0.00334 2.30774 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008338 0.001800 NO RMS Displacement 0.001220 0.001200 NO Predicted change in Energy=-1.519898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627845 -0.669346 1.487124 2 6 0 -0.732855 -1.294642 0.115649 3 6 0 -2.038873 -0.778042 -0.557176 4 6 0 -2.038881 0.777983 -0.557234 5 6 0 -0.732868 1.294645 0.115553 6 6 0 -0.627852 0.669452 1.487075 7 1 0 -0.558500 -1.277513 2.384940 8 1 0 -0.713953 -2.387932 0.149782 9 1 0 -2.103706 -1.168620 -1.580717 10 1 0 -2.103719 1.168484 -1.580804 11 1 0 -0.713976 2.387938 0.149606 12 1 0 -0.558514 1.277685 2.384846 13 6 0 0.434806 0.776997 -0.761368 14 8 0 1.723632 1.143563 -0.276557 15 6 0 2.342903 0.000007 0.277245 16 6 0 0.434808 -0.777048 -0.761319 17 1 0 3.402805 0.000006 -0.004870 18 1 0 2.243867 0.000030 1.372604 19 8 0 1.723646 -1.143577 -0.276513 20 1 0 -2.903598 1.169716 -0.013188 21 1 0 -2.903587 -1.169743 -0.013101 22 1 0 0.338804 1.187993 -1.774015 23 1 0 0.338791 -1.188109 -1.773938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510949 0.000000 3 C 2.486359 1.557323 0.000000 4 C 2.874923 2.540521 1.556024 0.000000 5 C 2.397811 2.589287 2.540521 1.557322 0.000000 6 C 1.338798 2.397811 2.874923 2.486358 1.510949 7 H 1.086622 2.276044 3.331219 3.882393 3.434606 8 H 2.179320 1.093986 2.201579 3.504044 3.682785 9 H 3.440798 2.184668 1.097448 2.200223 3.290016 10 H 3.868851 3.290017 2.200223 1.097448 2.184668 11 H 3.338167 3.682785 3.504043 2.201579 1.093986 12 H 2.145144 3.434606 3.882392 3.331219 2.276044 13 C 2.876952 2.534616 2.928981 2.482095 1.549327 14 O 3.453499 3.483246 4.234119 3.790638 2.492182 15 C 3.276765 3.341036 4.527868 4.527873 3.341048 16 C 2.489243 1.549327 2.482091 2.928977 2.534617 17 H 4.349738 4.335242 5.524696 5.524699 4.335250 18 H 2.950917 3.480946 4.761440 4.761451 3.480971 19 O 2.977385 2.492189 3.790639 4.234124 3.483261 20 H 3.288182 3.286607 2.199416 1.094155 2.178129 21 H 2.771295 2.178131 1.094155 2.199416 3.286606 22 H 3.875455 3.298903 3.316526 2.702231 2.174931 23 H 3.440643 2.174928 2.702212 3.316505 3.298894 6 7 8 9 10 6 C 0.000000 7 H 2.145144 0.000000 8 H 3.338168 2.500625 0.000000 9 H 3.868850 4.257459 2.532344 0.000000 10 H 3.440799 4.908943 4.192192 2.337105 0.000000 11 H 2.179320 4.296094 4.775870 4.192192 2.532345 12 H 1.086622 2.555199 4.296094 4.908943 4.257459 13 C 2.489238 3.886763 3.488068 3.301637 2.696079 14 O 2.977358 4.260670 4.312197 4.657848 4.043550 15 C 3.276772 3.806912 3.881092 4.958836 4.958844 16 C 2.876957 3.337076 2.178235 2.696071 3.301631 17 H 4.349742 4.799499 4.761708 5.845567 5.845572 18 H 2.950932 3.241944 3.993289 5.384166 5.384181 19 O 3.453529 3.508484 2.769844 4.043539 4.657846 20 H 2.771294 4.152039 4.180666 2.926566 1.759894 21 H 3.288181 3.355837 2.510978 1.759894 2.926566 22 H 3.440642 4.917396 4.194822 3.399537 2.450230 23 H 3.875453 4.255513 2.499708 2.450205 3.399512 11 12 13 14 15 11 H 0.000000 12 H 2.500625 0.000000 13 C 2.178234 3.337070 0.000000 14 O 2.769841 3.508453 1.424951 0.000000 15 C 3.881110 3.806924 2.307221 1.413476 0.000000 16 C 3.488069 3.886769 1.554045 2.363220 2.307218 17 H 4.761720 4.799506 3.159909 2.049673 1.096805 18 H 3.993328 3.241971 2.903484 2.073173 1.099827 19 O 4.312213 4.260704 2.363219 2.287141 1.413476 20 H 2.510977 3.355836 3.443681 4.634793 5.383154 21 H 4.180665 4.152038 3.936314 5.179957 5.383147 22 H 2.499707 4.255508 1.097081 2.040124 3.104093 23 H 4.194813 4.917396 2.212727 3.097843 3.104101 16 17 18 19 20 16 C 0.000000 17 H 3.159911 0.000000 18 H 2.903476 1.800159 0.000000 19 O 1.424951 2.049670 2.073175 0.000000 20 H 3.936311 6.413970 5.457562 5.179966 0.000000 21 H 3.443678 6.413966 5.457548 4.634798 2.339459 22 H 2.212726 3.732197 3.865454 3.097825 3.689718 23 H 1.097081 3.732212 3.865452 2.040120 4.378660 21 22 23 21 H 0.000000 22 H 4.378680 0.000000 23 H 3.689701 2.376102 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632568 -0.669373 1.479922 2 6 0 -0.731206 -1.294642 0.107961 3 6 0 -2.034085 -0.778029 -0.570913 4 6 0 -2.034092 0.777995 -0.570941 5 6 0 -0.731219 1.294645 0.107916 6 6 0 -0.632575 0.669425 1.479898 7 1 0 -0.567396 -1.277557 2.378038 8 1 0 -0.712463 -2.387933 0.142161 9 1 0 -2.094162 -1.168588 -1.594752 10 1 0 -2.094174 1.168517 -1.594794 11 1 0 -0.712485 2.387937 0.142077 12 1 0 -0.567409 1.277642 2.377993 13 6 0 0.440517 0.777014 -0.763582 14 8 0 1.727077 1.143570 -0.272781 15 6 0 2.343768 0.000003 0.283869 16 6 0 0.440519 -0.777031 -0.763563 17 1 0 3.404970 0.000007 0.006682 18 1 0 2.239645 0.000005 1.378757 19 8 0 1.727090 -1.143571 -0.272781 20 1 0 -2.901326 1.169719 -0.030911 21 1 0 -2.901316 -1.169740 -0.030869 22 1 0 0.349220 1.188029 -1.776656 23 1 0 0.349206 -1.188073 -1.776624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404777 1.1623264 1.0593453 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9087312187 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000234 0.000001 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014751 0.000122533 0.000037029 2 6 -0.000010835 -0.000040993 -0.000101634 3 6 -0.000019208 -0.000026619 0.000028289 4 6 -0.000019240 0.000026569 0.000028064 5 6 -0.000010649 0.000041004 -0.000101654 6 6 0.000014578 -0.000122579 0.000037101 7 1 0.000004089 -0.000033844 0.000013892 8 1 0.000003068 0.000043303 0.000003969 9 1 -0.000003185 0.000002616 0.000007286 10 1 -0.000003070 -0.000002616 0.000007336 11 1 0.000003039 -0.000043342 0.000003987 12 1 0.000004087 0.000033836 0.000013888 13 6 -0.000046152 -0.000167398 -0.000032984 14 8 0.000065808 0.000093257 0.000070675 15 6 -0.000025325 -0.000000119 -0.000001903 16 6 -0.000046021 0.000167526 -0.000033418 17 1 -0.000044897 0.000000089 -0.000008189 18 1 0.000026827 -0.000000126 -0.000056867 19 8 0.000065648 -0.000093276 0.000071504 20 1 0.000014890 -0.000007357 -0.000019184 21 1 0.000014938 0.000007329 -0.000019156 22 1 -0.000001611 -0.000024721 0.000025984 23 1 -0.000001530 0.000024929 0.000025984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167526 RMS 0.000050664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111089 RMS 0.000021364 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.95D-06 DEPred=-1.52D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1609D-02 Trust test= 1.28D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03039 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05513 0.06535 0.06879 Eigenvalues --- 0.07491 0.07567 0.07741 0.07925 0.08388 Eigenvalues --- 0.08442 0.08791 0.09269 0.10145 0.10582 Eigenvalues --- 0.11747 0.12150 0.12699 0.15077 0.16000 Eigenvalues --- 0.16846 0.18526 0.21789 0.24088 0.24228 Eigenvalues --- 0.25540 0.25923 0.27388 0.28069 0.28678 Eigenvalues --- 0.30308 0.32830 0.32905 0.33022 0.33154 Eigenvalues --- 0.33194 0.33213 0.33379 0.33385 0.33901 Eigenvalues --- 0.34223 0.35738 0.35932 0.36215 0.37040 Eigenvalues --- 0.39094 0.39555 0.52355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.57598601D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35082 -0.40411 0.04012 0.01323 -0.00006 Iteration 1 RMS(Cart)= 0.00072025 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R7 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R8 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R9 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R12 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R13 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R14 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R15 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R16 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R17 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R18 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R19 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R20 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R21 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R22 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R23 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R24 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R25 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A7 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A10 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A11 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91180 A12 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A13 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A14 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A15 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A16 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A17 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A18 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A19 1.91180 0.00000 -0.00004 0.00006 0.00001 1.91181 A20 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90631 A21 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A22 1.88932 0.00001 0.00009 0.00008 0.00017 1.88949 A23 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A24 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A25 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A26 1.89985 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A27 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A28 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A29 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A30 2.12091 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A31 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A33 1.90850 0.00000 0.00014 -0.00002 0.00011 1.90862 A34 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A35 1.87216 0.00000 0.00016 -0.00003 0.00014 1.87229 A36 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A37 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A38 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A39 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A40 1.88506 0.00004 0.00005 0.00045 0.00050 1.88557 A41 1.92110 0.00000 0.00039 -0.00027 0.00012 1.92123 A42 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A43 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A44 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A45 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A46 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A47 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A48 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A49 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A50 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 D1 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D2 3.12552 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D3 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D4 2.13429 -0.00001 0.00026 -0.00002 0.00025 2.13454 D5 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D6 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14369 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14093 0.00000 0.00020 0.00002 0.00021 -3.14072 D9 3.14093 0.00000 -0.00020 -0.00002 -0.00021 3.14072 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.95472 0.00001 -0.00006 0.00004 -0.00001 0.95470 D12 3.07830 0.00000 0.00002 -0.00005 -0.00003 3.07827 D13 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16829 D14 3.12038 0.00001 0.00007 -0.00002 0.00005 3.12043 D15 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D16 0.99747 0.00000 -0.00002 -0.00001 -0.00002 0.99744 D17 -1.08175 0.00002 0.00005 0.00011 0.00015 -1.08160 D18 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D19 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07859 D20 -0.94595 -0.00002 -0.00014 -0.00016 -0.00030 -0.94625 D21 1.09652 0.00000 -0.00026 0.00005 -0.00022 1.09630 D22 -3.09405 -0.00001 -0.00018 -0.00006 -0.00025 -3.09430 D23 1.08342 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D24 3.12589 0.00002 -0.00018 0.00014 -0.00004 3.12585 D25 -1.06468 0.00001 -0.00010 0.00003 -0.00007 -1.06475 D26 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D27 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D28 1.03102 0.00001 -0.00009 0.00016 0.00007 1.03109 D29 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D30 2.10976 -0.00001 0.00001 -0.00001 0.00000 2.10976 D31 -2.10429 -0.00001 -0.00001 -0.00009 -0.00010 -2.10439 D32 -2.10976 0.00001 0.00001 0.00001 0.00002 -2.10974 D33 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D34 2.06914 0.00000 -0.00001 -0.00008 -0.00009 2.06905 D35 2.10429 0.00001 0.00003 0.00009 0.00011 2.10440 D36 -2.06914 0.00000 0.00003 0.00008 0.00010 -2.06903 D37 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D38 -0.95471 -0.00001 0.00005 -0.00004 0.00000 -0.95471 D39 -3.12038 -0.00001 -0.00008 0.00002 -0.00006 -3.12044 D40 1.08175 -0.00002 -0.00006 -0.00010 -0.00016 1.08159 D41 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D42 1.03922 0.00000 -0.00016 0.00011 -0.00005 1.03918 D43 -1.04183 -0.00001 -0.00014 -0.00001 -0.00014 -1.04198 D44 1.16820 0.00000 0.00013 -0.00005 0.00008 1.16828 D45 -0.99747 0.00000 0.00001 0.00001 0.00001 -0.99745 D46 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D47 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D48 -2.13429 0.00001 -0.00026 0.00002 -0.00025 -2.13453 D49 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D50 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D51 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D52 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14369 D53 -3.12587 -0.00002 0.00018 -0.00015 0.00003 -3.12584 D54 -1.08340 0.00000 0.00006 0.00005 0.00011 -1.08329 D55 1.06470 -0.00001 0.00010 -0.00004 0.00006 1.06475 D56 -1.09650 0.00000 0.00026 -0.00005 0.00020 -1.09630 D57 0.94597 0.00002 0.00014 0.00015 0.00029 0.94626 D58 3.09407 0.00001 0.00018 0.00006 0.00023 3.09430 D59 1.06161 -0.00002 0.00016 -0.00027 -0.00011 1.06150 D60 3.10408 0.00000 0.00004 -0.00007 -0.00002 3.10406 D61 -1.03100 -0.00001 0.00009 -0.00016 -0.00008 -1.03108 D62 1.86243 0.00002 0.00084 0.00090 0.00174 1.86417 D63 -0.22627 0.00001 0.00099 0.00079 0.00177 -0.22449 D64 -2.30771 0.00001 0.00091 0.00080 0.00171 -2.30600 D65 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D66 -2.13767 0.00001 0.00037 -0.00001 0.00036 -2.13731 D67 2.12041 0.00000 0.00015 -0.00005 0.00009 2.12050 D68 2.13763 -0.00001 -0.00036 0.00002 -0.00034 2.13730 D69 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D70 -2.02513 -0.00001 -0.00022 -0.00003 -0.00025 -2.02538 D71 -2.12044 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D72 2.02509 0.00001 0.00023 0.00005 0.00027 2.02537 D73 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D74 2.43693 -0.00001 -0.00161 -0.00146 -0.00307 2.43386 D75 -1.73466 -0.00003 -0.00126 -0.00185 -0.00311 -1.73778 D76 0.37780 0.00000 -0.00170 -0.00126 -0.00296 0.37484 D77 -0.37781 0.00001 0.00171 0.00127 0.00297 -0.37484 D78 -2.43695 0.00001 0.00161 0.00146 0.00308 -2.43387 D79 1.73465 0.00003 0.00127 0.00186 0.00312 1.73777 D80 -1.86240 -0.00002 -0.00085 -0.00091 -0.00176 -1.86416 D81 0.22630 -0.00001 -0.00100 -0.00080 -0.00180 0.22451 D82 2.30774 -0.00001 -0.00092 -0.00081 -0.00173 2.30601 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005546 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-3.135795D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628152 -0.669324 1.487167 2 6 0 -0.733212 -1.294555 0.115586 3 6 0 -2.039116 -0.778017 -0.557387 4 6 0 -2.039123 0.777961 -0.557440 5 6 0 -0.733221 1.294555 0.115491 6 6 0 -0.628157 0.669424 1.487118 7 1 0 -0.558598 -1.277680 2.384871 8 1 0 -0.714248 -2.387802 0.149689 9 1 0 -2.103810 -1.168592 -1.580940 10 1 0 -2.103830 1.168466 -1.581019 11 1 0 -0.714263 2.387805 0.149516 12 1 0 -0.558608 1.277846 2.384778 13 6 0 0.434812 0.776875 -0.760918 14 8 0 1.723188 1.143819 -0.275143 15 6 0 2.343435 0.000012 0.277193 16 6 0 0.434816 -0.776930 -0.760864 17 1 0 3.402638 0.000007 -0.007358 18 1 0 2.246802 0.000045 1.372683 19 8 0 1.723197 -1.143833 -0.275075 20 1 0 -2.903934 1.169723 -0.013602 21 1 0 -2.903929 -1.169750 -0.013531 22 1 0 0.339325 1.187740 -1.773640 23 1 0 0.339324 -1.187867 -1.773556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.486530 1.557269 0.000000 4 C 2.875046 2.540411 1.555979 0.000000 5 C 2.397782 2.589110 2.540410 1.557269 0.000000 6 C 1.338749 2.397781 2.875046 2.486528 1.511022 7 H 1.086650 2.276056 3.331438 3.882629 3.434672 8 H 2.179317 1.093943 2.201508 3.503909 3.682565 9 H 3.440946 2.184629 1.097449 2.200183 3.289907 10 H 3.868961 3.289914 2.200183 1.097449 2.184631 11 H 3.338078 3.682565 3.503908 2.201507 1.093943 12 H 2.145231 3.434672 3.882630 3.331435 2.276056 13 C 2.876677 2.534435 2.929066 2.482288 1.549318 14 O 3.452829 3.483136 4.234152 3.790584 2.491839 15 C 3.277557 3.341823 4.528643 4.528646 3.341826 16 C 2.489001 1.549319 2.482285 2.929068 2.534435 17 H 4.350733 4.335465 5.524539 5.524542 4.335467 18 H 2.954069 3.483786 4.764414 4.764418 3.483794 19 O 2.976491 2.491843 3.790583 4.234156 3.483141 20 H 3.288402 3.286547 2.199387 1.094137 2.178129 21 H 2.771584 2.178132 1.094137 2.199388 3.286552 22 H 3.875250 3.298681 3.316693 2.702605 2.174990 23 H 3.440525 2.174988 2.702595 3.316689 3.298678 6 7 8 9 10 6 C 0.000000 7 H 2.145231 0.000000 8 H 3.338077 2.500527 0.000000 9 H 3.868958 4.257609 2.532278 0.000000 10 H 3.440947 4.909140 4.192055 2.337058 0.000000 11 H 2.179317 4.296141 4.775606 4.192049 2.532278 12 H 1.086650 2.555527 4.296141 4.909137 4.257607 13 C 2.488999 3.886393 3.487796 3.301799 2.696406 14 O 2.976481 4.259799 4.312067 4.658139 4.043758 15 C 3.277559 3.807441 3.881667 4.959464 4.959476 16 C 2.876679 3.336656 2.178156 2.696394 3.301809 17 H 4.350734 4.800691 4.761832 5.844891 5.844903 18 H 2.954074 3.244592 3.995666 5.386782 5.386795 19 O 3.452839 3.507110 2.769300 4.043746 4.658149 20 H 2.771574 4.152476 4.180594 2.926510 1.759819 21 H 3.288411 3.356272 2.510974 1.759819 2.926505 22 H 3.440526 4.917090 4.194486 3.399756 2.450812 23 H 3.875249 4.255214 2.499746 2.450791 3.399761 11 12 13 14 15 11 H 0.000000 12 H 2.500526 0.000000 13 C 2.178155 3.336654 0.000000 14 O 2.769297 3.507098 1.424970 0.000000 15 C 3.881672 3.807444 2.307387 1.413533 0.000000 16 C 3.487796 3.886395 1.553805 2.363283 2.307386 17 H 4.761834 4.800693 3.159014 2.049528 1.096758 18 H 3.995678 3.244601 2.905001 2.073095 1.099744 19 O 4.312071 4.259811 2.363282 2.287652 1.413534 20 H 2.510974 3.356259 3.443840 4.634581 5.384020 21 H 4.180600 4.152487 3.936385 5.179889 5.384022 22 H 2.499746 4.255214 1.097057 2.040220 3.103719 23 H 4.194482 4.917090 2.212412 3.097916 3.103722 16 17 18 19 20 16 C 0.000000 17 H 3.159014 0.000000 18 H 2.904997 1.800131 0.000000 19 O 1.424969 2.049527 2.073096 0.000000 20 H 3.936383 6.414135 5.460771 5.179890 0.000000 21 H 3.443840 6.414137 5.460773 4.634585 2.339473 22 H 2.212411 3.730194 3.866321 3.097908 3.690093 23 H 1.097057 3.730200 3.866320 2.040218 4.378857 21 22 23 21 H 0.000000 22 H 4.378863 0.000000 23 H 3.690082 2.375607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632216 -0.669364 1.479906 2 6 0 -0.731374 -1.294555 0.107867 3 6 0 -2.034368 -0.777996 -0.570704 4 6 0 -2.034372 0.777983 -0.570712 5 6 0 -0.731378 1.294555 0.107848 6 6 0 -0.632219 0.669385 1.479896 7 1 0 -0.566527 -1.277746 2.377884 8 1 0 -0.712559 -2.387803 0.142020 9 1 0 -2.094658 -1.168540 -1.594537 10 1 0 -2.094673 1.168518 -1.594548 11 1 0 -0.712565 2.387804 0.141986 12 1 0 -0.566532 1.277780 2.377865 13 6 0 0.440414 0.776898 -0.763542 14 8 0 1.726689 1.143826 -0.272217 15 6 0 2.344552 0.000002 0.282751 16 6 0 0.440416 -0.776907 -0.763533 17 1 0 3.404969 0.000003 0.002761 18 1 0 2.243205 0.000003 1.377815 19 8 0 1.726695 -1.143826 -0.272215 20 1 0 -2.901516 1.169730 -0.030590 21 1 0 -2.901515 -1.169742 -0.030586 22 1 0 0.349287 1.187793 -1.776653 23 1 0 0.349282 -1.187814 -1.776639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406884 1.1622971 1.0592402 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065940253 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000089 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001072 0.000043724 0.000021259 2 6 0.000002372 -0.000024148 -0.000058753 3 6 -0.000011512 -0.000032072 0.000011064 4 6 -0.000011605 0.000031971 0.000011143 5 6 0.000002135 0.000024153 -0.000058465 6 6 0.000001333 -0.000043584 0.000021174 7 1 0.000001146 -0.000010984 0.000005436 8 1 0.000002382 0.000015172 0.000005267 9 1 0.000003028 0.000002662 0.000004474 10 1 0.000003200 -0.000002628 0.000004482 11 1 0.000002353 -0.000015179 0.000005291 12 1 0.000001159 0.000010977 0.000005457 13 6 -0.000055546 -0.000081712 -0.000014167 14 8 0.000045100 -0.000012002 0.000043230 15 6 -0.000004564 -0.000000269 -0.000061328 16 6 -0.000056056 0.000081718 -0.000014367 17 1 0.000015858 0.000000070 0.000024662 18 1 0.000010075 -0.000000006 -0.000002644 19 8 0.000045296 0.000012047 0.000043726 20 1 0.000009712 -0.000003218 -0.000003679 21 1 0.000009837 0.000003194 -0.000003529 22 1 -0.000008440 -0.000006775 0.000005142 23 1 -0.000008335 0.000006889 0.000005123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081718 RMS 0.000026825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066394 RMS 0.000011575 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.04D-07 DEPred=-3.14D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04593 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05545 0.06535 0.06872 Eigenvalues --- 0.07562 0.07568 0.07741 0.07960 0.08391 Eigenvalues --- 0.08443 0.08784 0.09669 0.10147 0.10451 Eigenvalues --- 0.11750 0.12152 0.12470 0.14617 0.16000 Eigenvalues --- 0.16845 0.18528 0.20199 0.24228 0.24776 Eigenvalues --- 0.25540 0.25801 0.27425 0.28068 0.28580 Eigenvalues --- 0.30131 0.32890 0.32905 0.33022 0.33194 Eigenvalues --- 0.33196 0.33230 0.33339 0.33380 0.33904 Eigenvalues --- 0.34497 0.35086 0.35939 0.36215 0.36341 Eigenvalues --- 0.39100 0.39344 0.51261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.16606855D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12399 -0.02597 -0.18606 0.08228 0.00576 Iteration 1 RMS(Cart)= 0.00014242 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R5 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R6 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R7 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R8 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R9 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R12 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R13 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R14 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R15 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R16 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R17 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R18 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R19 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R22 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R25 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 A1 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A7 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A9 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A10 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A11 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A12 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A13 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A14 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A15 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A16 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A17 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A18 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A19 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A20 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A21 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A22 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A23 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A24 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A25 1.96494 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A26 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A27 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A28 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A29 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A30 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A31 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A32 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A33 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A34 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A35 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A36 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A37 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A38 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A39 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A40 1.88557 -0.00002 0.00003 0.00001 0.00004 1.88561 A41 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A42 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A43 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A44 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A45 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A46 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A47 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A48 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A49 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A50 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 D1 -1.00791 -0.00001 -0.00005 0.00000 -0.00005 -1.00795 D2 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12538 D3 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D4 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D5 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D6 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D9 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.95470 0.00001 0.00005 -0.00001 0.00005 0.95475 D12 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D13 -1.16829 0.00000 0.00001 0.00001 0.00002 -1.16827 D14 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12044 D15 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D16 0.99744 0.00000 -0.00002 0.00000 -0.00002 0.99743 D17 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08150 D18 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D19 3.07859 0.00000 0.00000 0.00007 0.00007 3.07866 D20 -0.94625 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D21 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D22 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D23 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D24 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D25 -1.06475 0.00000 0.00004 -0.00004 -0.00001 -1.06475 D26 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D27 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D28 1.03109 0.00000 0.00007 0.00003 0.00010 1.03118 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10976 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D31 -2.10439 0.00000 -0.00004 0.00003 -0.00001 -2.10440 D32 -2.10974 0.00000 0.00003 0.00000 0.00004 -2.10970 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.06905 0.00000 -0.00001 0.00003 0.00002 2.06907 D35 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D36 -2.06903 0.00000 0.00001 -0.00004 -0.00003 -2.06906 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D39 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D40 1.08159 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D41 -3.07828 0.00000 -0.00004 0.00003 0.00000 -3.07828 D42 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D43 -1.04198 0.00000 -0.00004 -0.00002 -0.00005 -1.04203 D44 1.16828 0.00000 0.00000 -0.00001 -0.00001 1.16826 D45 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D46 -3.07860 0.00000 0.00000 -0.00006 -0.00007 -3.07867 D47 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D48 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D49 -3.12545 0.00001 0.00003 0.00003 0.00007 -3.12538 D50 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D51 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D52 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D53 -3.12584 0.00000 -0.00005 0.00006 0.00001 -3.12584 D54 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D55 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06476 D56 -1.09630 0.00000 -0.00004 0.00005 0.00001 -1.09629 D57 0.94626 0.00000 0.00004 0.00000 0.00005 0.94631 D58 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D59 1.06150 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D60 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D61 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D62 1.86417 0.00001 0.00029 0.00014 0.00044 1.86461 D63 -0.22449 0.00000 0.00024 0.00016 0.00040 -0.22409 D64 -2.30600 0.00001 0.00028 0.00010 0.00038 -2.30562 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D67 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D68 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D69 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D70 -2.02538 0.00000 0.00001 -0.00010 -0.00009 -2.02548 D71 -2.12051 0.00000 0.00003 0.00000 0.00004 -2.12048 D72 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D74 2.43386 0.00001 -0.00034 -0.00008 -0.00042 2.43345 D75 -1.73778 0.00000 -0.00028 -0.00028 -0.00056 -1.73834 D76 0.37484 -0.00001 -0.00041 -0.00027 -0.00068 0.37415 D77 -0.37484 0.00001 0.00041 0.00027 0.00069 -0.37415 D78 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43345 D79 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 D80 -1.86416 -0.00001 -0.00030 -0.00015 -0.00045 -1.86461 D81 0.22451 0.00000 -0.00024 -0.00016 -0.00041 0.22410 D82 2.30601 -0.00001 -0.00028 -0.00011 -0.00039 2.30562 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-4.936907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.556 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0974 -DE/DX = 0.0 ! ! R9 R(3,21) 1.0941 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R12 R(4,20) 1.0941 -DE/DX = 0.0 ! ! R13 R(5,6) 1.511 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0939 -DE/DX = 0.0 ! ! R15 R(5,13) 1.5493 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(13,14) 1.425 -DE/DX = 0.0001 ! ! R18 R(13,16) 1.5538 -DE/DX = -0.0001 ! ! R19 R(13,22) 1.0971 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4135 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0968 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4135 -DE/DX = 0.0 ! ! R24 R(16,19) 1.425 -DE/DX = 0.0001 ! ! R25 R(16,23) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5123 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.2598 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.8345 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.069 -DE/DX = 0.0 ! ! A8 A(3,2,16) 106.0766 -DE/DX = 0.0 ! ! A9 A(8,2,16) 109.7826 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.3728 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5383 -DE/DX = 0.0 ! ! A12 A(2,3,21) 109.224 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.8462 -DE/DX = 0.0 ! ! A14 A(4,3,21) 110.98 -DE/DX = 0.0 ! ! A15 A(9,3,21) 106.8328 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.3727 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.8463 -DE/DX = 0.0 ! ! A18 A(3,4,20) 110.98 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.5385 -DE/DX = 0.0 ! ! A20 A(5,4,20) 109.2238 -DE/DX = 0.0 ! ! A21 A(10,4,20) 106.8328 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.2597 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.0691 -DE/DX = 0.0 ! ! A24 A(4,5,13) 106.0768 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.5825 -DE/DX = 0.0 ! ! A26 A(6,5,13) 108.8344 -DE/DX = 0.0 ! ! A27 A(11,5,13) 109.7826 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4404 -DE/DX = 0.0 ! ! A29 A(1,6,12) 124.0472 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.5123 -DE/DX = 0.0 ! ! A31 A(5,13,14) 113.7503 -DE/DX = 0.0 ! ! A32 A(5,13,16) 109.5188 -DE/DX = 0.0 ! ! A33 A(5,13,22) 109.3557 -DE/DX = 0.0 ! ! A34 A(14,13,16) 104.9215 -DE/DX = 0.0 ! ! A35 A(14,13,22) 107.2745 -DE/DX = 0.0 ! ! A36 A(16,13,22) 111.9964 -DE/DX = 0.0 ! ! A37 A(13,14,15) 108.7576 -DE/DX = 0.0 ! ! A38 A(14,15,17) 108.8077 -DE/DX = 0.0 ! ! A39 A(14,15,18) 110.5275 -DE/DX = 0.0 ! ! A40 A(14,15,19) 108.035 -DE/DX = 0.0 ! ! A41 A(17,15,18) 110.0783 -DE/DX = 0.0 ! ! A42 A(17,15,19) 108.8075 -DE/DX = 0.0 ! ! A43 A(18,15,19) 110.5275 -DE/DX = 0.0 ! ! A44 A(2,16,13) 109.5188 -DE/DX = 0.0 ! ! A45 A(2,16,19) 113.7506 -DE/DX = 0.0 ! ! A46 A(2,16,23) 109.3555 -DE/DX = 0.0 ! ! A47 A(13,16,19) 104.9215 -DE/DX = 0.0 ! ! A48 A(13,16,23) 111.9964 -DE/DX = 0.0 ! ! A49 A(19,16,23) 107.2744 -DE/DX = 0.0 ! ! A50 A(15,19,16) 108.7576 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.7488 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.0752 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 57.1266 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.3 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.876 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -122.8246 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -179.9498 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.9498 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.7004 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 176.3719 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -66.938 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 178.7877 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -59.5408 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 57.1493 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -61.9712 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) 59.7003 -DE/DX = 0.0 ! ! D19 D(16,2,3,21) 176.3904 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.2164 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 62.8136 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -177.2901 -DE/DX = 0.0 ! ! D23 D(3,2,16,13) 62.0681 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 179.0981 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -61.0055 -DE/DX = 0.0 ! ! D26 D(8,2,16,13) -177.8495 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -60.8195 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 59.0769 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0003 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.8801 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -120.5727 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.8793 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0005 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 118.5478 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 120.5735 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -118.5467 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) 0.0005 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -54.7009 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -178.788 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) 61.9707 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -176.3725 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 59.5404 -DE/DX = 0.0 ! ! D43 D(10,4,5,13) -59.7009 -DE/DX = 0.0 ! ! D44 D(20,4,5,6) 66.9374 -DE/DX = 0.0 ! ! D45 D(20,4,5,11) -57.1497 -DE/DX = 0.0 ! ! D46 D(20,4,5,13) -176.391 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 57.749 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -122.2998 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) -179.0751 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.8761 -DE/DX = 0.0 ! ! D51 D(13,5,6,1) -57.1265 -DE/DX = 0.0 ! ! D52 D(13,5,6,12) 122.8246 -DE/DX = 0.0 ! ! D53 D(4,5,13,14) -179.0977 -DE/DX = 0.0 ! ! D54 D(4,5,13,16) -62.0678 -DE/DX = 0.0 ! ! D55 D(4,5,13,22) 61.0059 -DE/DX = 0.0 ! ! D56 D(6,5,13,14) -62.8132 -DE/DX = 0.0 ! ! D57 D(6,5,13,16) 54.2166 -DE/DX = 0.0 ! ! D58 D(6,5,13,22) 177.2904 -DE/DX = 0.0 ! ! D59 D(11,5,13,14) 60.8197 -DE/DX = 0.0 ! ! D60 D(11,5,13,16) 177.8496 -DE/DX = 0.0 ! ! D61 D(11,5,13,22) -59.0766 -DE/DX = 0.0 ! ! D62 D(5,13,14,15) 106.8091 -DE/DX = 0.0 ! ! D63 D(16,13,14,15) -12.8624 -DE/DX = 0.0 ! ! D64 D(22,13,14,15) -132.1241 -DE/DX = 0.0 ! ! D65 D(5,13,16,2) -0.0002 -DE/DX = 0.0 ! ! D66 D(5,13,16,19) -122.4587 -DE/DX = 0.0 ! ! D67 D(5,13,16,23) 121.4958 -DE/DX = 0.0 ! ! D68 D(14,13,16,2) 122.4581 -DE/DX = 0.0 ! ! D69 D(14,13,16,19) -0.0005 -DE/DX = 0.0 ! ! D70 D(14,13,16,23) -116.0459 -DE/DX = 0.0 ! ! D71 D(22,13,16,2) -121.4964 -DE/DX = 0.0 ! ! D72 D(22,13,16,19) 116.045 -DE/DX = 0.0 ! ! D73 D(22,13,16,23) -0.0004 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 139.4499 -DE/DX = 0.0 ! ! D75 D(13,14,15,18) -99.5673 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) 21.4765 -DE/DX = 0.0 ! ! D77 D(14,15,19,16) -21.4768 -DE/DX = 0.0 ! ! D78 D(17,15,19,16) -139.4503 -DE/DX = 0.0 ! ! D79 D(18,15,19,16) 99.567 -DE/DX = 0.0 ! ! D80 D(2,16,19,15) -106.8084 -DE/DX = 0.0 ! ! D81 D(13,16,19,15) 12.8632 -DE/DX = 0.0 ! ! D82 D(23,16,19,15) 132.1249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628152 -0.669324 1.487167 2 6 0 -0.733212 -1.294555 0.115586 3 6 0 -2.039116 -0.778017 -0.557387 4 6 0 -2.039123 0.777961 -0.557440 5 6 0 -0.733221 1.294555 0.115491 6 6 0 -0.628157 0.669424 1.487118 7 1 0 -0.558598 -1.277680 2.384871 8 1 0 -0.714248 -2.387802 0.149689 9 1 0 -2.103810 -1.168592 -1.580940 10 1 0 -2.103830 1.168466 -1.581019 11 1 0 -0.714263 2.387805 0.149516 12 1 0 -0.558608 1.277846 2.384778 13 6 0 0.434812 0.776875 -0.760918 14 8 0 1.723188 1.143819 -0.275143 15 6 0 2.343435 0.000012 0.277193 16 6 0 0.434816 -0.776930 -0.760864 17 1 0 3.402638 0.000007 -0.007358 18 1 0 2.246802 0.000045 1.372683 19 8 0 1.723197 -1.143833 -0.275075 20 1 0 -2.903934 1.169723 -0.013602 21 1 0 -2.903929 -1.169750 -0.013531 22 1 0 0.339325 1.187740 -1.773640 23 1 0 0.339324 -1.187867 -1.773556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.486530 1.557269 0.000000 4 C 2.875046 2.540411 1.555979 0.000000 5 C 2.397782 2.589110 2.540410 1.557269 0.000000 6 C 1.338749 2.397781 2.875046 2.486528 1.511022 7 H 1.086650 2.276056 3.331438 3.882629 3.434672 8 H 2.179317 1.093943 2.201508 3.503909 3.682565 9 H 3.440946 2.184629 1.097449 2.200183 3.289907 10 H 3.868961 3.289914 2.200183 1.097449 2.184631 11 H 3.338078 3.682565 3.503908 2.201507 1.093943 12 H 2.145231 3.434672 3.882630 3.331435 2.276056 13 C 2.876677 2.534435 2.929066 2.482288 1.549318 14 O 3.452829 3.483136 4.234152 3.790584 2.491839 15 C 3.277557 3.341823 4.528643 4.528646 3.341826 16 C 2.489001 1.549319 2.482285 2.929068 2.534435 17 H 4.350733 4.335465 5.524539 5.524542 4.335467 18 H 2.954069 3.483786 4.764414 4.764418 3.483794 19 O 2.976491 2.491843 3.790583 4.234156 3.483141 20 H 3.288402 3.286547 2.199387 1.094137 2.178129 21 H 2.771584 2.178132 1.094137 2.199388 3.286552 22 H 3.875250 3.298681 3.316693 2.702605 2.174990 23 H 3.440525 2.174988 2.702595 3.316689 3.298678 6 7 8 9 10 6 C 0.000000 7 H 2.145231 0.000000 8 H 3.338077 2.500527 0.000000 9 H 3.868958 4.257609 2.532278 0.000000 10 H 3.440947 4.909140 4.192055 2.337058 0.000000 11 H 2.179317 4.296141 4.775606 4.192049 2.532278 12 H 1.086650 2.555527 4.296141 4.909137 4.257607 13 C 2.488999 3.886393 3.487796 3.301799 2.696406 14 O 2.976481 4.259799 4.312067 4.658139 4.043758 15 C 3.277559 3.807441 3.881667 4.959464 4.959476 16 C 2.876679 3.336656 2.178156 2.696394 3.301809 17 H 4.350734 4.800691 4.761832 5.844891 5.844903 18 H 2.954074 3.244592 3.995666 5.386782 5.386795 19 O 3.452839 3.507110 2.769300 4.043746 4.658149 20 H 2.771574 4.152476 4.180594 2.926510 1.759819 21 H 3.288411 3.356272 2.510974 1.759819 2.926505 22 H 3.440526 4.917090 4.194486 3.399756 2.450812 23 H 3.875249 4.255214 2.499746 2.450791 3.399761 11 12 13 14 15 11 H 0.000000 12 H 2.500526 0.000000 13 C 2.178155 3.336654 0.000000 14 O 2.769297 3.507098 1.424970 0.000000 15 C 3.881672 3.807444 2.307387 1.413533 0.000000 16 C 3.487796 3.886395 1.553805 2.363283 2.307386 17 H 4.761834 4.800693 3.159014 2.049528 1.096758 18 H 3.995678 3.244601 2.905001 2.073095 1.099744 19 O 4.312071 4.259811 2.363282 2.287652 1.413534 20 H 2.510974 3.356259 3.443840 4.634581 5.384020 21 H 4.180600 4.152487 3.936385 5.179889 5.384022 22 H 2.499746 4.255214 1.097057 2.040220 3.103719 23 H 4.194482 4.917090 2.212412 3.097916 3.103722 16 17 18 19 20 16 C 0.000000 17 H 3.159014 0.000000 18 H 2.904997 1.800131 0.000000 19 O 1.424969 2.049527 2.073096 0.000000 20 H 3.936383 6.414135 5.460771 5.179890 0.000000 21 H 3.443840 6.414137 5.460773 4.634585 2.339473 22 H 2.212411 3.730194 3.866321 3.097908 3.690093 23 H 1.097057 3.730200 3.866320 2.040218 4.378857 21 22 23 21 H 0.000000 22 H 4.378863 0.000000 23 H 3.690082 2.375607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632216 -0.669364 1.479906 2 6 0 -0.731374 -1.294555 0.107867 3 6 0 -2.034368 -0.777996 -0.570704 4 6 0 -2.034372 0.777983 -0.570712 5 6 0 -0.731378 1.294555 0.107848 6 6 0 -0.632219 0.669385 1.479896 7 1 0 -0.566527 -1.277746 2.377884 8 1 0 -0.712559 -2.387803 0.142020 9 1 0 -2.094658 -1.168540 -1.594537 10 1 0 -2.094673 1.168518 -1.594548 11 1 0 -0.712565 2.387804 0.141986 12 1 0 -0.566532 1.277780 2.377865 13 6 0 0.440414 0.776898 -0.763542 14 8 0 1.726689 1.143826 -0.272217 15 6 0 2.344552 0.000002 0.282751 16 6 0 0.440416 -0.776907 -0.763533 17 1 0 3.404969 0.000003 0.002761 18 1 0 2.243205 0.000003 1.377815 19 8 0 1.726695 -1.143826 -0.272215 20 1 0 -2.901516 1.169730 -0.030590 21 1 0 -2.901515 -1.169742 -0.030586 22 1 0 0.349287 1.187793 -1.776653 23 1 0 0.349282 -1.187814 -1.776639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406884 1.1622971 1.0592402 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941696 0.360506 -0.029883 -0.030770 -0.045470 0.664726 2 C 0.360506 5.082384 0.327552 -0.043914 0.008009 -0.045469 3 C -0.029883 0.327552 5.111681 0.351543 -0.043914 -0.030771 4 C -0.030770 -0.043914 0.351543 5.111680 0.327552 -0.029883 5 C -0.045470 0.008009 -0.043914 0.327552 5.082383 0.360505 6 C 0.664726 -0.045469 -0.030771 -0.029883 0.360505 4.941697 7 H 0.367828 -0.042708 0.003026 -0.000116 0.005446 -0.047095 8 H -0.036686 0.369219 -0.036562 0.005288 0.000148 0.006232 9 H 0.005205 -0.036319 0.360620 -0.032473 0.001133 0.000968 10 H 0.000968 0.001133 -0.032473 0.360620 -0.036319 0.005205 11 H 0.006232 0.000148 0.005288 -0.036562 0.369219 -0.036686 12 H -0.047095 0.005446 -0.000116 0.003026 -0.042708 0.367828 13 C -0.028431 -0.048107 -0.016249 -0.033795 0.343219 -0.026687 14 O -0.000935 0.000023 0.000215 0.002811 -0.049862 0.005344 15 C 0.001171 0.000408 -0.000047 -0.000047 0.000408 0.001171 16 C -0.026687 0.343219 -0.033795 -0.016249 -0.048106 -0.028432 17 H 0.000368 -0.000444 0.000014 0.000014 -0.000444 0.000368 18 H 0.001422 0.002649 -0.000086 -0.000086 0.002649 0.001422 19 O 0.005344 -0.049862 0.002811 0.000215 0.000024 -0.000935 20 H 0.002201 0.001518 -0.030269 0.367223 -0.025572 -0.004543 21 H -0.004543 -0.025572 0.367223 -0.030269 0.001518 0.002201 22 H 0.000872 0.002838 0.000491 0.000160 -0.064674 0.005960 23 H 0.005960 -0.064674 0.000160 0.000491 0.002838 0.000872 7 8 9 10 11 12 1 C 0.367828 -0.036686 0.005205 0.000968 0.006232 -0.047095 2 C -0.042708 0.369219 -0.036319 0.001133 0.000148 0.005446 3 C 0.003026 -0.036562 0.360620 -0.032473 0.005288 -0.000116 4 C -0.000116 0.005288 -0.032473 0.360620 -0.036562 0.003026 5 C 0.005446 0.000148 0.001133 -0.036319 0.369219 -0.042708 6 C -0.047095 0.006232 0.000968 0.005205 -0.036686 0.367828 7 H 0.592201 -0.005661 -0.000170 0.000018 -0.000137 -0.006758 8 H -0.005661 0.606830 -0.001858 -0.000157 0.000001 -0.000137 9 H -0.000170 -0.001858 0.605968 -0.008683 -0.000157 0.000018 10 H 0.000018 -0.000157 -0.008683 0.605968 -0.001858 -0.000170 11 H -0.000137 0.000001 -0.000157 -0.001858 0.606830 -0.005661 12 H -0.006758 -0.000137 0.000018 -0.000170 -0.005661 0.592201 13 C 0.000063 0.005480 0.001435 -0.005205 -0.037270 0.002309 14 O -0.000027 -0.000065 0.000001 0.000069 0.000432 0.000132 15 C -0.000082 -0.000365 -0.000008 -0.000008 -0.000365 -0.000082 16 C 0.002309 -0.037270 -0.005205 0.001435 0.005480 0.000063 17 H -0.000003 -0.000004 0.000000 0.000000 -0.000004 -0.000003 18 H 0.000313 0.000090 -0.000003 -0.000003 0.000090 0.000313 19 O 0.000132 0.000432 0.000069 0.000001 -0.000065 -0.000027 20 H -0.000009 -0.000133 0.004279 -0.036783 -0.002562 0.000506 21 H 0.000506 -0.002562 -0.036783 0.004279 -0.000133 -0.000009 22 H 0.000019 -0.000193 -0.000441 0.006535 -0.003932 -0.000173 23 H -0.000173 -0.003932 0.006535 -0.000441 -0.000193 0.000019 13 14 15 16 17 18 1 C -0.028431 -0.000935 0.001171 -0.026687 0.000368 0.001422 2 C -0.048107 0.000023 0.000408 0.343219 -0.000444 0.002649 3 C -0.016249 0.000215 -0.000047 -0.033795 0.000014 -0.000086 4 C -0.033795 0.002811 -0.000047 -0.016249 0.000014 -0.000086 5 C 0.343219 -0.049862 0.000408 -0.048106 -0.000444 0.002649 6 C -0.026687 0.005344 0.001171 -0.028432 0.000368 0.001422 7 H 0.000063 -0.000027 -0.000082 0.002309 -0.000003 0.000313 8 H 0.005480 -0.000065 -0.000365 -0.037270 -0.000004 0.000090 9 H 0.001435 0.000001 -0.000008 -0.005205 0.000000 -0.000003 10 H -0.005205 0.000069 -0.000008 0.001435 0.000000 -0.000003 11 H -0.037270 0.000432 -0.000365 0.005480 -0.000004 0.000090 12 H 0.002309 0.000132 -0.000082 0.000063 -0.000003 0.000313 13 C 4.892629 0.246286 -0.059601 0.331144 0.003252 0.001235 14 O 0.246286 8.247639 0.264797 -0.036360 -0.034085 -0.049626 15 C -0.059601 0.264797 4.639604 -0.059601 0.364983 0.358832 16 C 0.331144 -0.036360 -0.059601 4.892628 0.003252 0.001235 17 H 0.003252 -0.034085 0.364983 0.003252 0.627353 -0.069858 18 H 0.001235 -0.049626 0.358832 0.001235 -0.069858 0.673620 19 O -0.036360 -0.048661 0.264797 0.246286 -0.034085 -0.049625 20 H 0.003783 -0.000061 0.000002 0.000220 0.000000 0.000001 21 H 0.000220 0.000001 0.000002 0.003783 0.000000 0.000001 22 H 0.365725 -0.041649 0.006308 -0.034798 0.000260 -0.000527 23 H -0.034798 0.002296 0.006309 0.365725 0.000260 -0.000527 19 20 21 22 23 1 C 0.005344 0.002201 -0.004543 0.000872 0.005960 2 C -0.049862 0.001518 -0.025572 0.002838 -0.064674 3 C 0.002811 -0.030269 0.367223 0.000491 0.000160 4 C 0.000215 0.367223 -0.030269 0.000160 0.000491 5 C 0.000024 -0.025572 0.001518 -0.064674 0.002838 6 C -0.000935 -0.004543 0.002201 0.005960 0.000872 7 H 0.000132 -0.000009 0.000506 0.000019 -0.000173 8 H 0.000432 -0.000133 -0.002562 -0.000193 -0.003932 9 H 0.000069 0.004279 -0.036783 -0.000441 0.006535 10 H 0.000001 -0.036783 0.004279 0.006535 -0.000441 11 H -0.000065 -0.002562 -0.000133 -0.003932 -0.000193 12 H -0.000027 0.000506 -0.000009 -0.000173 0.000019 13 C -0.036360 0.003783 0.000220 0.365725 -0.034798 14 O -0.048661 -0.000061 0.000001 -0.041649 0.002296 15 C 0.264797 0.000002 0.000002 0.006308 0.006309 16 C 0.246286 0.000220 0.003783 -0.034798 0.365725 17 H -0.034085 0.000000 0.000000 0.000260 0.000260 18 H -0.049625 0.000001 0.000001 -0.000527 -0.000527 19 O 8.247638 0.000001 -0.000061 0.002296 -0.041649 20 H 0.000001 0.583397 -0.009863 -0.000230 0.000020 21 H -0.000061 -0.009863 0.583397 0.000020 -0.000230 22 H 0.002296 -0.000230 0.000020 0.627301 -0.005568 23 H -0.041649 0.000020 -0.000230 -0.005568 0.627301 Mulliken charges: 1 1 C -0.113997 2 C -0.147984 3 C -0.276459 4 C -0.276459 5 C -0.147984 6 C -0.113997 7 H 0.131078 8 H 0.131865 9 H 0.135870 10 H 0.135870 11 H 0.131865 12 H 0.131078 13 C 0.129724 14 O -0.508716 15 C 0.211413 16 C 0.129725 17 H 0.138806 18 H 0.126467 19 O -0.508716 20 H 0.146875 21 H 0.146875 22 H 0.133402 23 H 0.133402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017081 2 C -0.016119 3 C 0.006286 4 C 0.006286 5 C -0.016118 6 C 0.017080 13 C 0.263126 14 O -0.508716 15 C 0.476685 16 C 0.263126 19 O -0.508716 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8158 XXY= 0.0001 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7035 YYYY= -445.6099 ZZZZ= -349.6680 XXXY= 0.0002 XXXZ= 5.4137 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -2.3189 ZZZY= -0.0001 XXYY= -250.0534 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749065940253D+02 E-N=-2.515053718986D+03 KE= 4.960199760922D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C9H12O2|KK3015|22- Feb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine||Title Card Required||0,1|C,-0.6281522535,-0.6693242 941,1.4871668423|C,-0.7332120112,-1.2945549605,0.1155857204|C,-2.03911 55518,-0.7780172224,-0.5573869463|C,-2.0391225432,0.7779613319,-0.5574 398178|C,-0.733220518,1.2945554112,0.1154914842|C,-0.628157435,0.66942 44463,1.4871183251|H,-0.5585983512,-1.2776804711,2.3848710331|H,-0.714 2484501,-2.3878016815,0.1496890892|H,-2.1038097236,-1.1685918235,-1.58 09399051|H,-2.1038296133,1.1684662568,-1.5810185039|H,-0.7142632492,2. 387804709,0.1495162311|H,-0.5586078695,1.2778464231,2.3847782354|C,0.4 348116181,0.7768749923,-0.7609180545|O,1.723188033,1.1438187963,-0.275 1433727|C,2.3434353416,0.0000121478,0.2771930458|C,0.4348159199,-0.776 9304017,-0.7608641853|H,3.4026377499,0.0000066561,-0.0073576396|H,2.24 6801848,0.0000447922,1.3726834657|O,1.7231973905,-1.1438331956,-0.2750 751068|H,-2.9039343837,1.169722712,-0.0136024818|H,-2.9039289336,-1.16 97498699,-0.0135313739|H,0.3393250129,1.1877403472,-1.7736396864|H,0.3 393239729,-1.1878671018,-1.7735563983||Version=EM64W-G09RevD.01|State= 1-A|HF=-500.5857096|RMSD=4.152e-009|RMSF=2.682e-005|Dipole=-0.6590059, -0.0000012,0.0375054|Quadrupole=-0.6956381,-1.3341002,2.0297383,0.0000 518,1.4605805,0.0001012|PG=C01 [X(C9H12O2)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 7 minutes 45.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:24:50 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6281522535,-0.6693242941,1.4871668423 C,0,-0.7332120112,-1.2945549605,0.1155857204 C,0,-2.0391155518,-0.7780172224,-0.5573869463 C,0,-2.0391225432,0.7779613319,-0.5574398178 C,0,-0.733220518,1.2945554112,0.1154914842 C,0,-0.628157435,0.6694244463,1.4871183251 H,0,-0.5585983512,-1.2776804711,2.3848710331 H,0,-0.7142484501,-2.3878016815,0.1496890892 H,0,-2.1038097236,-1.1685918235,-1.5809399051 H,0,-2.1038296133,1.1684662568,-1.5810185039 H,0,-0.7142632492,2.387804709,0.1495162311 H,0,-0.5586078695,1.2778464231,2.3847782354 C,0,0.4348116181,0.7768749923,-0.7609180545 O,0,1.723188033,1.1438187963,-0.2751433727 C,0,2.3434353416,0.0000121478,0.2771930458 C,0,0.4348159199,-0.7769304017,-0.7608641853 H,0,3.4026377499,0.0000066561,-0.0073576396 H,0,2.246801848,0.0000447922,1.3726834657 O,0,1.7231973905,-1.1438331956,-0.2750751068 H,0,-2.9039343837,1.169722712,-0.0136024818 H,0,-2.9039289336,-1.1697498699,-0.0135313739 H,0,0.3393250129,1.1877403472,-1.7736396864 H,0,0.3393239729,-1.1878671018,-1.7735563983 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5493 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.556 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0974 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0974 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.511 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0939 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.5493 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.425 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.0971 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0968 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0997 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.425 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.2598 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.8345 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 111.069 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 106.0766 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 109.7826 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.3728 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.5383 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 109.224 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.8462 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 110.98 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 106.8328 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.3727 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.8463 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 110.98 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.5385 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 109.2238 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 106.8328 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.2597 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 111.0691 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 106.0768 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 112.5825 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 108.8344 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 109.7826 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.4404 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 124.0472 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.5123 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 113.7503 calculate D2E/DX2 analytically ! ! A32 A(5,13,16) 109.5188 calculate D2E/DX2 analytically ! ! A33 A(5,13,22) 109.3557 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 104.9215 calculate D2E/DX2 analytically ! ! A35 A(14,13,22) 107.2745 calculate D2E/DX2 analytically ! ! A36 A(16,13,22) 111.9964 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 108.7576 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 108.8077 calculate D2E/DX2 analytically ! ! A39 A(14,15,18) 110.5275 calculate D2E/DX2 analytically ! ! A40 A(14,15,19) 108.035 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 110.0783 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 108.8075 calculate D2E/DX2 analytically ! ! A43 A(18,15,19) 110.5275 calculate D2E/DX2 analytically ! ! A44 A(2,16,13) 109.5188 calculate D2E/DX2 analytically ! ! A45 A(2,16,19) 113.7506 calculate D2E/DX2 analytically ! ! A46 A(2,16,23) 109.3555 calculate D2E/DX2 analytically ! ! A47 A(13,16,19) 104.9215 calculate D2E/DX2 analytically ! ! A48 A(13,16,23) 111.9964 calculate D2E/DX2 analytically ! ! A49 A(19,16,23) 107.2744 calculate D2E/DX2 analytically ! ! A50 A(15,19,16) 108.7576 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -57.7488 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.0752 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 57.1266 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 122.3 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.876 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -122.8246 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -179.9498 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 179.9498 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 54.7004 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 176.3719 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -66.938 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 178.7877 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -59.5408 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 57.1493 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -61.9712 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) 59.7003 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,21) 176.3904 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.2164 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 62.8136 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -177.2901 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,13) 62.0681 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 179.0981 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -61.0055 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,13) -177.8495 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -60.8195 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 59.0769 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0003 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.8801 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -120.5727 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.8793 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0005 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 118.5478 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 120.5735 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -118.5467 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) 0.0005 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -54.7009 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -178.788 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) 61.9707 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -176.3725 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 59.5404 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,13) -59.7009 calculate D2E/DX2 analytically ! ! D44 D(20,4,5,6) 66.9374 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,11) -57.1497 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,13) -176.391 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 57.749 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -122.2998 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) -179.0751 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 0.8761 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,1) -57.1265 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,12) 122.8246 calculate D2E/DX2 analytically ! ! D53 D(4,5,13,14) -179.0977 calculate D2E/DX2 analytically ! ! D54 D(4,5,13,16) -62.0678 calculate D2E/DX2 analytically ! ! D55 D(4,5,13,22) 61.0059 calculate D2E/DX2 analytically ! ! D56 D(6,5,13,14) -62.8132 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,16) 54.2166 calculate D2E/DX2 analytically ! ! D58 D(6,5,13,22) 177.2904 calculate D2E/DX2 analytically ! ! D59 D(11,5,13,14) 60.8197 calculate D2E/DX2 analytically ! ! D60 D(11,5,13,16) 177.8496 calculate D2E/DX2 analytically ! ! D61 D(11,5,13,22) -59.0766 calculate D2E/DX2 analytically ! ! D62 D(5,13,14,15) 106.8091 calculate D2E/DX2 analytically ! ! D63 D(16,13,14,15) -12.8624 calculate D2E/DX2 analytically ! ! D64 D(22,13,14,15) -132.1241 calculate D2E/DX2 analytically ! ! D65 D(5,13,16,2) -0.0002 calculate D2E/DX2 analytically ! ! D66 D(5,13,16,19) -122.4587 calculate D2E/DX2 analytically ! ! D67 D(5,13,16,23) 121.4958 calculate D2E/DX2 analytically ! ! D68 D(14,13,16,2) 122.4581 calculate D2E/DX2 analytically ! ! D69 D(14,13,16,19) -0.0005 calculate D2E/DX2 analytically ! ! D70 D(14,13,16,23) -116.0459 calculate D2E/DX2 analytically ! ! D71 D(22,13,16,2) -121.4964 calculate D2E/DX2 analytically ! ! D72 D(22,13,16,19) 116.045 calculate D2E/DX2 analytically ! ! D73 D(22,13,16,23) -0.0004 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,17) 139.4499 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,18) -99.5673 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,19) 21.4765 calculate D2E/DX2 analytically ! ! D77 D(14,15,19,16) -21.4768 calculate D2E/DX2 analytically ! ! D78 D(17,15,19,16) -139.4503 calculate D2E/DX2 analytically ! ! D79 D(18,15,19,16) 99.567 calculate D2E/DX2 analytically ! ! D80 D(2,16,19,15) -106.8084 calculate D2E/DX2 analytically ! ! D81 D(13,16,19,15) 12.8632 calculate D2E/DX2 analytically ! ! D82 D(23,16,19,15) 132.1249 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628152 -0.669324 1.487167 2 6 0 -0.733212 -1.294555 0.115586 3 6 0 -2.039116 -0.778017 -0.557387 4 6 0 -2.039123 0.777961 -0.557440 5 6 0 -0.733221 1.294555 0.115491 6 6 0 -0.628157 0.669424 1.487118 7 1 0 -0.558598 -1.277680 2.384871 8 1 0 -0.714248 -2.387802 0.149689 9 1 0 -2.103810 -1.168592 -1.580940 10 1 0 -2.103830 1.168466 -1.581019 11 1 0 -0.714263 2.387805 0.149516 12 1 0 -0.558608 1.277846 2.384778 13 6 0 0.434812 0.776875 -0.760918 14 8 0 1.723188 1.143819 -0.275143 15 6 0 2.343435 0.000012 0.277193 16 6 0 0.434816 -0.776930 -0.760864 17 1 0 3.402638 0.000007 -0.007358 18 1 0 2.246802 0.000045 1.372683 19 8 0 1.723197 -1.143833 -0.275075 20 1 0 -2.903934 1.169723 -0.013602 21 1 0 -2.903929 -1.169750 -0.013531 22 1 0 0.339325 1.187740 -1.773640 23 1 0 0.339324 -1.187867 -1.773556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.486530 1.557269 0.000000 4 C 2.875046 2.540411 1.555979 0.000000 5 C 2.397782 2.589110 2.540410 1.557269 0.000000 6 C 1.338749 2.397781 2.875046 2.486528 1.511022 7 H 1.086650 2.276056 3.331438 3.882629 3.434672 8 H 2.179317 1.093943 2.201508 3.503909 3.682565 9 H 3.440946 2.184629 1.097449 2.200183 3.289907 10 H 3.868961 3.289914 2.200183 1.097449 2.184631 11 H 3.338078 3.682565 3.503908 2.201507 1.093943 12 H 2.145231 3.434672 3.882630 3.331435 2.276056 13 C 2.876677 2.534435 2.929066 2.482288 1.549318 14 O 3.452829 3.483136 4.234152 3.790584 2.491839 15 C 3.277557 3.341823 4.528643 4.528646 3.341826 16 C 2.489001 1.549319 2.482285 2.929068 2.534435 17 H 4.350733 4.335465 5.524539 5.524542 4.335467 18 H 2.954069 3.483786 4.764414 4.764418 3.483794 19 O 2.976491 2.491843 3.790583 4.234156 3.483141 20 H 3.288402 3.286547 2.199387 1.094137 2.178129 21 H 2.771584 2.178132 1.094137 2.199388 3.286552 22 H 3.875250 3.298681 3.316693 2.702605 2.174990 23 H 3.440525 2.174988 2.702595 3.316689 3.298678 6 7 8 9 10 6 C 0.000000 7 H 2.145231 0.000000 8 H 3.338077 2.500527 0.000000 9 H 3.868958 4.257609 2.532278 0.000000 10 H 3.440947 4.909140 4.192055 2.337058 0.000000 11 H 2.179317 4.296141 4.775606 4.192049 2.532278 12 H 1.086650 2.555527 4.296141 4.909137 4.257607 13 C 2.488999 3.886393 3.487796 3.301799 2.696406 14 O 2.976481 4.259799 4.312067 4.658139 4.043758 15 C 3.277559 3.807441 3.881667 4.959464 4.959476 16 C 2.876679 3.336656 2.178156 2.696394 3.301809 17 H 4.350734 4.800691 4.761832 5.844891 5.844903 18 H 2.954074 3.244592 3.995666 5.386782 5.386795 19 O 3.452839 3.507110 2.769300 4.043746 4.658149 20 H 2.771574 4.152476 4.180594 2.926510 1.759819 21 H 3.288411 3.356272 2.510974 1.759819 2.926505 22 H 3.440526 4.917090 4.194486 3.399756 2.450812 23 H 3.875249 4.255214 2.499746 2.450791 3.399761 11 12 13 14 15 11 H 0.000000 12 H 2.500526 0.000000 13 C 2.178155 3.336654 0.000000 14 O 2.769297 3.507098 1.424970 0.000000 15 C 3.881672 3.807444 2.307387 1.413533 0.000000 16 C 3.487796 3.886395 1.553805 2.363283 2.307386 17 H 4.761834 4.800693 3.159014 2.049528 1.096758 18 H 3.995678 3.244601 2.905001 2.073095 1.099744 19 O 4.312071 4.259811 2.363282 2.287652 1.413534 20 H 2.510974 3.356259 3.443840 4.634581 5.384020 21 H 4.180600 4.152487 3.936385 5.179889 5.384022 22 H 2.499746 4.255214 1.097057 2.040220 3.103719 23 H 4.194482 4.917090 2.212412 3.097916 3.103722 16 17 18 19 20 16 C 0.000000 17 H 3.159014 0.000000 18 H 2.904997 1.800131 0.000000 19 O 1.424969 2.049527 2.073096 0.000000 20 H 3.936383 6.414135 5.460771 5.179890 0.000000 21 H 3.443840 6.414137 5.460773 4.634585 2.339473 22 H 2.212411 3.730194 3.866321 3.097908 3.690093 23 H 1.097057 3.730200 3.866320 2.040218 4.378857 21 22 23 21 H 0.000000 22 H 4.378863 0.000000 23 H 3.690082 2.375607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632216 -0.669364 1.479906 2 6 0 -0.731374 -1.294555 0.107867 3 6 0 -2.034368 -0.777996 -0.570704 4 6 0 -2.034372 0.777983 -0.570712 5 6 0 -0.731378 1.294555 0.107848 6 6 0 -0.632219 0.669385 1.479896 7 1 0 -0.566527 -1.277746 2.377884 8 1 0 -0.712559 -2.387803 0.142020 9 1 0 -2.094658 -1.168540 -1.594537 10 1 0 -2.094673 1.168518 -1.594548 11 1 0 -0.712565 2.387804 0.141986 12 1 0 -0.566532 1.277780 2.377865 13 6 0 0.440414 0.776898 -0.763542 14 8 0 1.726689 1.143826 -0.272217 15 6 0 2.344552 0.000002 0.282751 16 6 0 0.440416 -0.776907 -0.763533 17 1 0 3.404969 0.000003 0.002761 18 1 0 2.243205 0.000003 1.377815 19 8 0 1.726695 -1.143826 -0.272215 20 1 0 -2.901516 1.169730 -0.030590 21 1 0 -2.901515 -1.169742 -0.030586 22 1 0 0.349287 1.187793 -1.776653 23 1 0 0.349282 -1.187814 -1.776639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406884 1.1622971 1.0592402 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065940253 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.25D-13 7.95D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.66D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360506 -0.029883 -0.030770 -0.045470 0.664726 2 C 0.360506 5.082384 0.327552 -0.043914 0.008009 -0.045469 3 C -0.029883 0.327552 5.111681 0.351543 -0.043914 -0.030771 4 C -0.030770 -0.043914 0.351543 5.111680 0.327552 -0.029883 5 C -0.045470 0.008009 -0.043914 0.327552 5.082383 0.360505 6 C 0.664726 -0.045469 -0.030771 -0.029883 0.360505 4.941697 7 H 0.367828 -0.042708 0.003026 -0.000116 0.005446 -0.047095 8 H -0.036686 0.369219 -0.036562 0.005288 0.000148 0.006232 9 H 0.005205 -0.036319 0.360620 -0.032473 0.001133 0.000968 10 H 0.000968 0.001133 -0.032473 0.360620 -0.036319 0.005205 11 H 0.006232 0.000148 0.005288 -0.036562 0.369219 -0.036686 12 H -0.047095 0.005446 -0.000116 0.003026 -0.042708 0.367828 13 C -0.028431 -0.048107 -0.016249 -0.033795 0.343219 -0.026687 14 O -0.000935 0.000023 0.000215 0.002811 -0.049862 0.005344 15 C 0.001171 0.000408 -0.000047 -0.000047 0.000408 0.001171 16 C -0.026687 0.343219 -0.033795 -0.016249 -0.048106 -0.028432 17 H 0.000368 -0.000444 0.000014 0.000014 -0.000444 0.000368 18 H 0.001422 0.002649 -0.000086 -0.000086 0.002649 0.001422 19 O 0.005344 -0.049862 0.002811 0.000215 0.000024 -0.000935 20 H 0.002201 0.001518 -0.030269 0.367223 -0.025572 -0.004543 21 H -0.004543 -0.025572 0.367223 -0.030269 0.001518 0.002201 22 H 0.000872 0.002838 0.000491 0.000160 -0.064674 0.005960 23 H 0.005960 -0.064674 0.000160 0.000491 0.002838 0.000872 7 8 9 10 11 12 1 C 0.367828 -0.036686 0.005205 0.000968 0.006232 -0.047095 2 C -0.042708 0.369219 -0.036319 0.001133 0.000148 0.005446 3 C 0.003026 -0.036562 0.360620 -0.032473 0.005288 -0.000116 4 C -0.000116 0.005288 -0.032473 0.360620 -0.036562 0.003026 5 C 0.005446 0.000148 0.001133 -0.036319 0.369219 -0.042708 6 C -0.047095 0.006232 0.000968 0.005205 -0.036686 0.367828 7 H 0.592201 -0.005661 -0.000170 0.000018 -0.000137 -0.006758 8 H -0.005661 0.606830 -0.001858 -0.000157 0.000001 -0.000137 9 H -0.000170 -0.001858 0.605968 -0.008683 -0.000157 0.000018 10 H 0.000018 -0.000157 -0.008683 0.605968 -0.001858 -0.000170 11 H -0.000137 0.000001 -0.000157 -0.001858 0.606830 -0.005661 12 H -0.006758 -0.000137 0.000018 -0.000170 -0.005661 0.592201 13 C 0.000063 0.005480 0.001435 -0.005205 -0.037270 0.002309 14 O -0.000027 -0.000065 0.000001 0.000069 0.000432 0.000132 15 C -0.000082 -0.000365 -0.000008 -0.000008 -0.000365 -0.000082 16 C 0.002309 -0.037270 -0.005205 0.001435 0.005480 0.000063 17 H -0.000003 -0.000004 0.000000 0.000000 -0.000004 -0.000003 18 H 0.000313 0.000090 -0.000003 -0.000003 0.000090 0.000313 19 O 0.000132 0.000432 0.000069 0.000001 -0.000065 -0.000027 20 H -0.000009 -0.000133 0.004279 -0.036783 -0.002562 0.000506 21 H 0.000506 -0.002562 -0.036783 0.004279 -0.000133 -0.000009 22 H 0.000019 -0.000193 -0.000441 0.006535 -0.003932 -0.000173 23 H -0.000173 -0.003932 0.006535 -0.000441 -0.000193 0.000019 13 14 15 16 17 18 1 C -0.028431 -0.000935 0.001171 -0.026687 0.000368 0.001422 2 C -0.048107 0.000023 0.000408 0.343219 -0.000444 0.002649 3 C -0.016249 0.000215 -0.000047 -0.033795 0.000014 -0.000086 4 C -0.033795 0.002811 -0.000047 -0.016249 0.000014 -0.000086 5 C 0.343219 -0.049862 0.000408 -0.048106 -0.000444 0.002649 6 C -0.026687 0.005344 0.001171 -0.028432 0.000368 0.001422 7 H 0.000063 -0.000027 -0.000082 0.002309 -0.000003 0.000313 8 H 0.005480 -0.000065 -0.000365 -0.037270 -0.000004 0.000090 9 H 0.001435 0.000001 -0.000008 -0.005205 0.000000 -0.000003 10 H -0.005205 0.000069 -0.000008 0.001435 0.000000 -0.000003 11 H -0.037270 0.000432 -0.000365 0.005480 -0.000004 0.000090 12 H 0.002309 0.000132 -0.000082 0.000063 -0.000003 0.000313 13 C 4.892629 0.246286 -0.059601 0.331143 0.003252 0.001235 14 O 0.246286 8.247639 0.264797 -0.036360 -0.034085 -0.049626 15 C -0.059601 0.264797 4.639603 -0.059601 0.364983 0.358832 16 C 0.331143 -0.036360 -0.059601 4.892629 0.003252 0.001235 17 H 0.003252 -0.034085 0.364983 0.003252 0.627353 -0.069858 18 H 0.001235 -0.049626 0.358832 0.001235 -0.069858 0.673620 19 O -0.036360 -0.048661 0.264797 0.246286 -0.034085 -0.049625 20 H 0.003783 -0.000061 0.000002 0.000220 0.000000 0.000001 21 H 0.000220 0.000001 0.000002 0.003783 0.000000 0.000001 22 H 0.365725 -0.041649 0.006308 -0.034798 0.000260 -0.000527 23 H -0.034798 0.002296 0.006309 0.365725 0.000260 -0.000527 19 20 21 22 23 1 C 0.005344 0.002201 -0.004543 0.000872 0.005960 2 C -0.049862 0.001518 -0.025572 0.002838 -0.064674 3 C 0.002811 -0.030269 0.367223 0.000491 0.000160 4 C 0.000215 0.367223 -0.030269 0.000160 0.000491 5 C 0.000024 -0.025572 0.001518 -0.064674 0.002838 6 C -0.000935 -0.004543 0.002201 0.005960 0.000872 7 H 0.000132 -0.000009 0.000506 0.000019 -0.000173 8 H 0.000432 -0.000133 -0.002562 -0.000193 -0.003932 9 H 0.000069 0.004279 -0.036783 -0.000441 0.006535 10 H 0.000001 -0.036783 0.004279 0.006535 -0.000441 11 H -0.000065 -0.002562 -0.000133 -0.003932 -0.000193 12 H -0.000027 0.000506 -0.000009 -0.000173 0.000019 13 C -0.036360 0.003783 0.000220 0.365725 -0.034798 14 O -0.048661 -0.000061 0.000001 -0.041649 0.002296 15 C 0.264797 0.000002 0.000002 0.006308 0.006309 16 C 0.246286 0.000220 0.003783 -0.034798 0.365725 17 H -0.034085 0.000000 0.000000 0.000260 0.000260 18 H -0.049625 0.000001 0.000001 -0.000527 -0.000527 19 O 8.247638 0.000001 -0.000061 0.002296 -0.041649 20 H 0.000001 0.583397 -0.009863 -0.000230 0.000020 21 H -0.000061 -0.009863 0.583397 0.000020 -0.000230 22 H 0.002296 -0.000230 0.000020 0.627301 -0.005568 23 H -0.041649 0.000020 -0.000230 -0.005568 0.627301 Mulliken charges: 1 1 C -0.113998 2 C -0.147984 3 C -0.276459 4 C -0.276459 5 C -0.147983 6 C -0.113997 7 H 0.131078 8 H 0.131865 9 H 0.135870 10 H 0.135870 11 H 0.131865 12 H 0.131078 13 C 0.129724 14 O -0.508716 15 C 0.211413 16 C 0.129724 17 H 0.138805 18 H 0.126466 19 O -0.508716 20 H 0.146875 21 H 0.146875 22 H 0.133402 23 H 0.133402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016118 3 C 0.006286 4 C 0.006286 5 C -0.016118 6 C 0.017080 13 C 0.263126 14 O -0.508716 15 C 0.476685 16 C 0.263126 19 O -0.508716 APT charges: 1 1 C -0.035101 2 C 0.049084 3 C 0.091033 4 C 0.091033 5 C 0.049086 6 C -0.035101 7 H 0.011830 8 H -0.043183 9 H -0.042335 10 H -0.042335 11 H -0.043183 12 H 0.011830 13 C 0.434933 14 O -0.688288 15 C 0.839486 16 C 0.434935 17 H -0.079993 18 H -0.093063 19 O -0.688288 20 H -0.040329 21 H -0.040329 22 H -0.070862 23 H -0.070861 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C 0.005901 3 C 0.008369 4 C 0.008369 5 C 0.005903 6 C -0.023270 13 C 0.364071 14 O -0.688288 15 C 0.666430 16 C 0.364073 19 O -0.688288 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8158 XXY= 0.0001 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7036 YYYY= -445.6099 ZZZZ= -349.6680 XXXY= 0.0002 XXXZ= 5.4137 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -2.3189 ZZZY= -0.0001 XXYY= -250.0534 XXZZ= -222.8158 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749065940253D+02 E-N=-2.515053716484D+03 KE= 4.960199752042D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 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 --- -5.8854 -0.0011 -0.0010 -0.0009 8.7572 9.6999 Low frequencies --- 82.0107 179.8640 221.6558 Diagonal vibrational polarizability: 11.8388365 3.6652524 7.4613750 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 -- 82.0106 179.8593 221.6554 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1527 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 0.03 -0.07 0.00 0.02 0.03 -0.07 -0.02 2 6 0.06 0.03 0.07 -0.03 0.00 0.02 0.00 -0.01 -0.04 3 6 0.00 -0.07 0.11 0.01 0.00 -0.05 -0.08 0.00 0.13 4 6 0.00 -0.07 -0.11 0.01 0.00 -0.05 0.08 0.00 -0.13 5 6 -0.06 0.03 -0.07 -0.03 0.00 0.02 0.00 -0.01 0.04 6 6 -0.06 0.12 -0.03 -0.07 0.00 0.02 -0.03 -0.07 0.02 7 1 0.10 0.17 0.07 -0.10 0.00 0.02 0.04 -0.09 -0.04 8 1 0.12 0.04 0.13 -0.03 0.00 0.02 0.01 -0.01 -0.08 9 1 -0.10 -0.22 0.17 0.06 0.00 -0.05 -0.38 -0.17 0.22 10 1 0.10 -0.22 -0.17 0.06 0.00 -0.05 0.38 -0.17 -0.22 11 1 -0.12 0.04 -0.13 -0.03 0.00 0.02 -0.01 -0.01 0.08 12 1 -0.10 0.17 -0.07 -0.10 0.00 0.02 -0.04 -0.09 0.04 13 6 0.03 0.04 0.05 0.00 0.00 0.05 0.01 0.04 0.02 14 8 -0.04 -0.03 0.28 -0.02 0.02 0.07 0.03 0.02 -0.05 15 6 0.00 -0.15 0.00 0.19 0.00 -0.21 0.00 0.03 0.00 16 6 -0.03 0.04 -0.05 0.00 0.00 0.05 -0.01 0.04 -0.02 17 1 0.00 -0.06 0.00 0.09 0.00 -0.62 0.00 -0.01 0.00 18 1 0.00 -0.40 0.00 0.64 0.00 -0.16 0.00 0.07 0.00 19 8 0.04 -0.03 -0.28 -0.02 -0.02 0.07 -0.03 0.02 0.05 20 1 -0.05 0.00 -0.25 -0.02 0.00 -0.09 -0.01 0.19 -0.42 21 1 0.05 0.00 0.25 -0.02 0.00 -0.09 0.01 0.19 0.42 22 1 0.18 0.10 0.05 0.00 -0.02 0.04 -0.03 0.06 0.03 23 1 -0.18 0.10 -0.05 0.00 0.02 0.04 0.03 0.06 -0.03 4 5 6 A A A Frequencies -- 223.0776 340.8097 349.4031 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9126 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 -0.12 0.00 -0.07 2 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 0.03 0.00 -0.07 3 6 -0.09 0.00 0.04 -0.04 0.16 0.04 -0.09 0.00 0.13 4 6 -0.09 0.00 0.04 0.04 0.16 -0.04 -0.09 0.00 0.13 5 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 0.03 0.00 -0.07 6 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 -0.12 0.00 -0.07 7 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 -0.37 0.00 -0.05 8 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 0.04 0.00 -0.08 9 1 -0.21 0.00 0.05 -0.16 0.12 0.06 -0.34 0.00 0.15 10 1 -0.21 0.00 0.04 0.16 0.12 -0.06 -0.34 0.00 0.15 11 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 0.04 0.00 -0.08 12 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 -0.37 0.00 -0.05 13 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 0.08 -0.01 -0.04 14 8 -0.10 0.02 0.19 -0.21 0.04 0.10 0.07 0.00 0.01 15 6 0.01 0.00 0.04 0.00 0.12 0.00 0.08 0.00 0.02 16 6 0.00 0.00 -0.06 0.06 -0.18 0.05 0.08 0.01 -0.04 17 1 -0.04 0.00 -0.18 0.00 0.32 0.00 0.08 0.00 0.02 18 1 0.25 0.00 0.06 0.00 0.02 0.00 0.07 0.00 0.02 19 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 0.07 0.00 0.01 20 1 -0.02 0.00 0.14 0.04 0.26 -0.12 0.05 0.00 0.35 21 1 -0.02 0.00 0.14 -0.04 0.26 0.12 0.05 0.00 0.35 22 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 0.12 0.00 -0.04 23 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 0.12 0.00 -0.04 7 8 9 A A A Frequencies -- 408.3575 482.8096 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 2 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 3 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 4 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 5 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 6 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 7 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 8 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 9 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 10 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 11 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 12 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 13 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 14 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 15 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 16 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 17 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 19 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 20 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 21 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 22 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 23 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 10 11 12 A A A Frequencies -- 641.3395 652.8396 733.9142 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7868 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 2 6 0.02 0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 3 6 -0.12 0.04 -0.07 0.17 0.08 0.08 0.07 0.01 0.03 4 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 5 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 6 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 7 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 8 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 9 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 10 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 11 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 12 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 13 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 14 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 15 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 16 6 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 18 1 0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 19 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 20 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 21 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.09 0.06 0.11 22 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 23 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 13 14 15 A A A Frequencies -- 744.3306 791.6758 812.5852 Red. masses -- 7.1270 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8484 4.4203 6.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 -0.02 0.00 0.01 -0.05 0.04 -0.08 2 6 -0.02 -0.05 0.02 -0.05 -0.10 0.05 0.06 -0.04 -0.03 3 6 -0.06 0.00 -0.02 -0.02 -0.02 0.07 0.17 0.05 0.05 4 6 -0.06 0.00 -0.02 -0.02 0.02 0.07 -0.17 0.05 -0.05 5 6 -0.02 0.05 0.02 -0.05 0.10 0.05 -0.06 -0.04 0.03 6 6 0.08 0.00 0.01 -0.02 0.00 0.01 0.05 0.04 0.08 7 1 -0.36 0.03 0.06 0.02 0.07 0.05 -0.18 -0.04 -0.13 8 1 -0.13 -0.05 0.08 -0.09 -0.10 0.11 -0.20 -0.05 0.10 9 1 -0.01 0.01 -0.03 0.31 0.24 -0.05 0.06 -0.03 0.09 10 1 -0.01 -0.01 -0.03 0.31 -0.24 -0.05 -0.06 -0.03 -0.09 11 1 -0.13 0.05 0.08 -0.09 0.10 0.11 0.20 -0.05 -0.10 12 1 -0.36 -0.03 0.06 0.02 -0.07 0.05 0.18 -0.04 0.13 13 6 0.08 0.14 0.03 0.02 0.08 -0.15 0.03 -0.20 0.09 14 8 0.05 0.40 0.03 0.02 -0.03 0.02 0.18 0.14 0.04 15 6 -0.15 0.00 -0.13 0.04 0.00 0.03 0.00 0.03 0.00 16 6 0.08 -0.14 0.03 0.02 -0.08 -0.15 -0.03 -0.20 -0.09 17 1 -0.12 0.00 0.04 0.04 0.00 0.00 0.00 -0.30 0.00 18 1 -0.40 0.00 -0.18 0.09 0.00 0.04 0.00 -0.03 0.00 19 8 0.05 -0.40 0.03 0.02 0.03 0.02 -0.18 0.14 -0.04 20 1 -0.08 0.02 -0.07 -0.19 0.20 -0.32 -0.29 -0.05 -0.18 21 1 -0.08 -0.02 -0.07 -0.19 -0.20 -0.32 0.29 -0.05 0.18 22 1 0.00 0.01 -0.02 0.11 0.23 -0.09 0.06 -0.23 0.09 23 1 0.00 -0.01 -0.02 0.11 -0.23 -0.09 -0.06 -0.23 -0.09 16 17 18 A A A Frequencies -- 834.7071 859.3929 865.8226 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1444 9.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 2 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 3 6 0.02 0.09 0.11 0.03 -0.05 0.01 0.10 0.13 0.00 4 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 5 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 6 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 7 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 8 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 9 1 0.37 0.35 -0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 10 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 11 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 12 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 13 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 14 8 0.00 0.03 -0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 15 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.02 16 6 0.00 0.06 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 17 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 18 1 -0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 20 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 21 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.17 22 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 23 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 19 20 21 A A A Frequencies -- 916.2202 959.8047 971.3700 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2330 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 2 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 3 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.02 0.00 0.00 4 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 5 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 6 6 -0.01 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.03 7 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 0.04 0.00 8 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 9 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 10 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 11 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 12 1 0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 0.04 0.00 13 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 14 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 15 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 17 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 18 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 19 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 20 1 0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 21 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 22 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 23 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 22 23 24 A A A Frequencies -- 997.5425 999.6205 1003.2437 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1172 9.9723 3.6481 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 0.01 -0.01 0.02 0.06 -0.01 0.13 2 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 -0.09 0.08 -0.08 3 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 0.04 -0.05 -0.05 4 6 0.00 -0.01 0.08 0.07 0.07 0.02 -0.04 -0.05 0.05 5 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 0.09 0.08 0.08 6 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 -0.06 -0.01 -0.13 7 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 -0.10 0.17 0.26 8 1 0.17 0.05 -0.12 0.17 0.00 -0.14 -0.32 0.07 -0.27 9 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 -0.12 -0.14 -0.01 10 1 0.25 0.02 0.08 0.07 0.16 0.05 0.12 -0.14 0.01 11 1 -0.17 0.05 0.12 0.17 0.00 -0.14 0.32 0.07 0.27 12 1 0.08 0.05 -0.11 -0.07 0.04 0.00 0.10 0.17 -0.26 13 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 -0.02 -0.02 0.01 14 8 0.05 -0.11 0.04 0.05 0.15 -0.01 -0.02 0.04 -0.01 15 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 -0.07 0.00 16 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 0.02 -0.02 -0.01 17 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 -0.11 0.00 18 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 -0.03 0.00 19 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 0.02 0.04 0.01 20 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 -0.22 -0.14 -0.17 21 1 0.14 -0.01 0.14 -0.01 0.11 0.01 0.22 -0.14 0.17 22 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 -0.13 -0.05 0.01 23 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 0.13 -0.05 -0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6209 1055.8826 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7102 7.1452 8.9829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 0.01 -0.01 0.05 2 6 0.10 0.21 0.05 0.16 0.00 -0.02 -0.04 0.05 -0.12 3 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 0.04 -0.15 0.03 4 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 0.04 0.15 0.03 5 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 -0.04 -0.05 -0.12 6 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 0.01 0.01 0.05 7 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 -0.04 -0.26 -0.10 8 1 0.26 0.22 0.16 0.14 0.00 -0.06 -0.15 0.04 -0.12 9 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 0.06 -0.05 -0.02 10 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 0.06 0.05 -0.02 11 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 -0.15 -0.04 -0.12 12 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 -0.04 0.26 -0.10 13 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 -0.06 0.11 0.05 14 8 0.04 0.04 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 15 6 0.00 -0.02 0.00 0.05 0.00 0.06 -0.01 0.00 0.00 16 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 -0.06 -0.11 0.05 17 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 -0.05 18 1 0.00 -0.08 0.00 0.13 0.00 0.07 0.04 0.00 0.00 19 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 20 1 0.25 0.01 0.15 0.06 0.07 -0.01 0.21 0.45 0.08 21 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 0.21 -0.45 0.08 22 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 0.01 0.22 0.09 23 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 0.01 -0.22 0.09 28 29 30 A A A Frequencies -- 1108.7002 1114.8394 1140.4490 Red. masses -- 6.9742 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1381 IR Inten -- 18.0136 0.1834 165.7561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 2 6 0.06 0.02 0.01 0.03 -0.01 -0.11 0.03 0.00 0.00 3 6 0.01 0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 4 6 -0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 5 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 0.03 0.00 0.00 6 6 0.03 0.00 -0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 7 1 0.02 -0.07 -0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 8 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 9 1 0.00 0.05 -0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 10 1 0.00 0.05 0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 11 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 -0.23 0.00 0.19 12 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 13 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 14 8 -0.18 0.08 -0.11 0.00 0.00 0.02 -0.11 0.05 -0.11 15 6 0.00 -0.22 0.00 0.00 0.02 0.00 0.08 0.00 0.24 16 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 17 1 0.00 0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 18 1 0.00 0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 19 8 0.18 0.08 0.11 0.00 0.00 -0.02 -0.11 -0.05 -0.11 20 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 0.07 0.14 0.03 21 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 22 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 23 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 31 32 33 A A A Frequencies -- 1152.8561 1175.9755 1195.8857 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5714 14.4145 112.9475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 3 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 4 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 5 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 6 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 7 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 8 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 9 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 10 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 11 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 12 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 13 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 14 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 15 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 16 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 17 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 18 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 19 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 20 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 21 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 22 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 23 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 34 35 36 A A A Frequencies -- 1212.2296 1223.0180 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 3 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 4 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 5 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 6 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 8 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 9 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 10 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 11 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 12 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 13 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 14 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 15 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 16 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 17 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 18 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 19 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 20 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 21 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 22 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 23 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 37 38 39 A A A Frequencies -- 1271.8317 1284.1748 1326.5220 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 -0.02 2 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 -0.01 0.04 3 6 0.01 0.01 -0.04 0.04 -0.01 0.06 0.01 -0.03 0.01 4 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 -0.01 -0.03 -0.01 5 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 -0.01 -0.04 6 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.02 7 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 0.03 -0.01 8 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 -0.20 -0.02 -0.13 9 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 -0.13 0.18 -0.06 10 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 0.13 0.18 0.06 11 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 0.20 -0.02 0.13 12 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 0.03 0.01 13 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 -0.03 0.08 0.07 14 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 15 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.04 0.10 -0.03 0.01 0.00 0.00 0.03 0.08 -0.07 17 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.04 0.00 18 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.20 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 20 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 0.01 -0.01 0.01 21 1 0.27 -0.32 0.14 0.11 -0.19 0.02 -0.01 -0.01 -0.01 22 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 0.01 -0.56 -0.20 23 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 -0.01 -0.56 0.20 40 41 42 A A A Frequencies -- 1344.2453 1357.9293 1359.2492 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 2 6 -0.01 -0.01 -0.02 0.03 0.02 0.00 0.04 0.01 -0.10 3 6 -0.06 0.07 -0.03 0.02 -0.07 0.01 0.04 -0.04 0.02 4 6 0.06 0.07 0.03 0.02 0.07 0.01 -0.04 -0.04 -0.02 5 6 0.01 -0.01 0.02 0.03 -0.02 0.00 -0.04 0.01 0.10 6 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 7 1 0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 8 1 0.09 0.00 0.26 -0.22 0.01 -0.13 -0.19 0.03 0.42 9 1 0.20 -0.27 0.09 -0.15 0.16 -0.07 0.01 0.00 0.00 10 1 -0.20 -0.27 -0.09 -0.15 -0.16 -0.07 -0.01 0.00 0.00 11 1 -0.09 0.00 -0.26 -0.22 -0.01 -0.13 0.19 0.03 -0.42 12 1 -0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 13 6 0.01 0.03 0.01 0.04 0.03 -0.01 0.05 0.02 -0.03 14 8 0.01 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.01 0.02 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.03 -0.01 0.04 -0.03 -0.01 -0.05 0.02 0.03 17 1 0.00 0.06 0.00 -0.02 0.00 -0.02 0.00 0.16 0.00 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 8 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.02 20 1 -0.20 -0.31 -0.11 -0.19 -0.20 -0.12 0.20 0.33 0.11 21 1 0.20 -0.31 0.11 -0.19 0.20 -0.12 -0.20 0.32 -0.11 22 1 -0.10 -0.16 -0.06 -0.52 -0.11 -0.03 -0.24 -0.09 -0.05 23 1 0.10 -0.16 0.06 -0.52 0.11 -0.03 0.24 -0.09 0.05 43 44 45 A A A Frequencies -- 1369.1233 1377.1700 1416.8265 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 2 6 0.01 -0.02 0.02 0.06 0.00 -0.02 0.01 0.04 0.11 3 6 -0.02 0.02 -0.01 0.01 -0.05 0.01 0.02 -0.05 -0.01 4 6 0.02 0.02 0.01 0.01 0.05 0.01 0.02 0.05 -0.01 5 6 -0.01 -0.02 -0.02 0.06 0.00 -0.02 0.01 -0.04 0.11 6 6 0.00 0.04 -0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 7 1 -0.02 -0.31 -0.19 0.01 0.02 0.01 0.00 -0.02 -0.04 8 1 0.01 -0.02 -0.13 -0.41 0.00 0.13 0.01 0.03 -0.41 9 1 0.04 -0.05 0.01 -0.08 0.10 -0.05 -0.16 0.20 -0.09 10 1 -0.04 -0.05 -0.01 -0.08 -0.10 -0.05 -0.16 -0.20 -0.09 11 1 -0.01 -0.02 0.13 -0.41 0.00 0.13 0.01 -0.03 -0.41 12 1 0.02 -0.31 0.19 0.01 -0.02 0.01 0.00 0.02 -0.04 13 6 0.05 0.00 -0.02 -0.03 -0.10 0.01 -0.04 0.06 0.00 14 8 0.03 -0.02 0.03 -0.01 0.02 -0.02 -0.01 0.00 -0.01 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.05 0.00 0.02 -0.03 0.10 0.01 -0.04 -0.06 0.00 17 1 0.00 0.20 0.00 -0.01 0.00 -0.01 0.03 0.00 0.05 18 1 0.00 0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 19 8 -0.03 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 20 1 -0.07 -0.11 -0.05 -0.17 -0.18 -0.09 -0.03 -0.07 0.01 21 1 0.07 -0.11 0.05 -0.17 0.18 -0.09 -0.03 0.07 0.01 22 1 -0.53 -0.02 0.02 0.31 0.29 0.16 0.42 -0.18 -0.13 23 1 0.53 -0.02 -0.02 0.31 -0.29 0.16 0.42 0.18 -0.13 46 47 48 A A A Frequencies -- 1429.9337 1457.1119 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 -0.04 -0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 4 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 5 6 0.01 -0.04 0.09 0.01 0.00 0.01 0.01 -0.01 0.01 6 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 8 1 0.00 -0.04 0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 9 1 0.08 -0.19 0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 10 1 -0.08 -0.19 -0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 11 1 0.00 -0.04 -0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 12 1 0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 13 6 -0.04 0.04 0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 14 8 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 0.04 0.04 -0.01 0.05 -0.02 0.01 0.01 0.00 0.00 17 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 18 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 19 8 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 1 -0.01 -0.07 0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 21 1 0.01 -0.07 -0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 22 1 0.35 -0.18 -0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 23 1 -0.35 -0.18 0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 49 50 51 A A A Frequencies -- 1536.8575 1580.6857 1693.7270 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5878 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 8 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 9 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 10 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 11 1 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 12 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 14 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 17 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 18 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 21 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 22 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 23 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 52 53 54 A A A Frequencies -- 3017.0864 3042.4287 3046.0019 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7860 1.1428 32.8126 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 0.01 0.00 3 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 4 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.01 -0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 9 1 0.00 0.00 0.00 0.02 0.17 0.46 0.02 0.15 0.42 10 1 0.00 0.00 0.00 -0.02 0.17 -0.46 -0.02 0.15 -0.42 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 17 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.00 0.92 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 1 0.00 0.00 0.00 -0.13 0.06 0.10 -0.14 0.06 0.10 21 1 0.00 0.00 0.00 0.13 0.06 -0.10 0.14 0.06 -0.10 22 1 0.00 -0.01 0.04 0.04 -0.18 0.44 -0.03 0.19 -0.47 23 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 0.03 0.19 0.47 55 56 57 A A A Frequencies -- 3055.9044 3061.7872 3075.8341 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0164 102.5484 88.4855 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 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 4 6 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 9 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 10 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 11 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 16 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 17 1 -0.06 0.00 0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 18 1 0.00 0.00 0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.18 -0.07 -0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 21 1 0.18 0.07 -0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 22 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 23 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 58 59 60 A A A Frequencies -- 3093.4880 3098.4036 3099.9990 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4480 68.3993 10.5904 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 3 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 4 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 8 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 9 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 10 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 11 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 12 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 21 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 22 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 23 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 61 62 63 A A A Frequencies -- 3113.2460 3185.5556 3207.7017 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5172 7.6401 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 7 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 8 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378631552.736571703.80739 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50107 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.43 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150378D-76 -76.822816 -176.891071 Total V=0 0.147911D+16 15.170001 34.930217 Vib (Bot) 0.372546D-90 -90.428820 -208.220053 Vib (Bot) 1 0.251039D+01 0.399742 0.920439 Vib (Bot) 2 0.111676D+01 0.047962 0.110436 Vib (Bot) 3 0.891772D+00 -0.049746 -0.114545 Vib (Bot) 4 0.885553D+00 -0.052785 -0.121543 Vib (Bot) 5 0.544556D+00 -0.263957 -0.607785 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062568 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366435D+02 1.563997 3.601235 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172359D+01 0.236433 0.544407 Vib (V=0) 3 0.152238D+01 0.182523 0.420274 Vib (V=0) 4 0.151696D+01 0.180974 0.416707 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001070 0.000043667 0.000021258 2 6 0.000002371 -0.000024164 -0.000058802 3 6 -0.000011496 -0.000032093 0.000011064 4 6 -0.000011584 0.000032003 0.000011155 5 6 0.000002145 0.000024162 -0.000058471 6 6 0.000001330 -0.000043483 0.000021150 7 1 0.000001150 -0.000010990 0.000005452 8 1 0.000002380 0.000015177 0.000005274 9 1 0.000003024 0.000002662 0.000004474 10 1 0.000003195 -0.000002632 0.000004482 11 1 0.000002350 -0.000015200 0.000005293 12 1 0.000001162 0.000010960 0.000005456 13 6 -0.000055552 -0.000081689 -0.000014136 14 8 0.000045114 -0.000012039 0.000043247 15 6 -0.000004606 -0.000000261 -0.000061344 16 6 -0.000056053 0.000081703 -0.000014345 17 1 0.000015860 0.000000069 0.000024662 18 1 0.000010084 -0.000000008 -0.000002656 19 8 0.000045315 0.000012077 0.000043743 20 1 0.000009701 -0.000003221 -0.000003678 21 1 0.000009824 0.000003191 -0.000003522 22 1 -0.000008443 -0.000006777 0.000005132 23 1 -0.000008340 0.000006886 0.000005112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081703 RMS 0.000026824 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066381 RMS 0.000011575 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014850 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R5 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R6 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R7 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R8 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R9 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R12 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R13 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R14 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R15 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R16 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R17 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R18 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R19 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R22 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R25 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A7 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A10 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A11 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A12 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A13 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A14 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A15 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A16 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A17 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A18 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A19 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A20 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A22 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A23 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A24 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A25 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A26 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A27 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A28 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A29 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A30 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A31 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A32 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A34 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A35 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A36 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A37 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A38 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A39 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A40 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A41 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A42 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A43 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A44 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A47 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A49 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 -1.00791 -0.00001 0.00000 -0.00008 -0.00008 -1.00798 D2 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D3 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D4 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D5 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D6 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D9 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.95470 0.00001 0.00000 0.00007 0.00007 0.95477 D12 3.07827 0.00000 0.00000 0.00001 0.00001 3.07828 D13 -1.16829 0.00000 0.00000 0.00007 0.00007 -1.16822 D14 3.12043 0.00000 0.00000 0.00001 0.00001 3.12044 D15 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D16 0.99744 0.00000 0.00000 0.00000 0.00000 0.99744 D17 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D18 1.04197 0.00000 0.00000 0.00006 0.00006 1.04203 D19 3.07859 0.00000 0.00000 0.00012 0.00012 3.07871 D20 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D21 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D22 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D23 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D24 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D25 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D26 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D27 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D28 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10976 0.00000 0.00000 -0.00005 -0.00005 2.10971 D31 -2.10439 0.00000 0.00000 -0.00002 -0.00002 -2.10441 D32 -2.10974 0.00000 0.00000 0.00003 0.00003 -2.10971 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 2.06905 0.00000 0.00000 0.00002 0.00002 2.06907 D35 2.10440 0.00000 0.00000 0.00000 0.00000 2.10441 D36 -2.06903 0.00000 0.00000 -0.00004 -0.00004 -2.06907 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 -0.95471 -0.00001 0.00000 -0.00006 -0.00006 -0.95477 D39 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D40 1.08159 -0.00001 0.00000 -0.00011 -0.00011 1.08148 D41 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D42 1.03918 0.00000 0.00000 0.00007 0.00007 1.03924 D43 -1.04198 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D44 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D45 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D46 -3.07860 0.00000 0.00000 -0.00010 -0.00010 -3.07871 D47 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D48 -2.13453 0.00000 0.00000 0.00006 0.00006 -2.13448 D49 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D50 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D51 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D52 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D53 -3.12584 0.00000 0.00000 0.00000 0.00000 -3.12585 D54 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D55 1.06475 0.00000 0.00000 0.00005 0.00005 1.06481 D56 -1.09630 0.00000 0.00000 -0.00003 -0.00003 -1.09633 D57 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D58 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D59 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D60 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D61 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D62 1.86417 0.00001 0.00000 0.00045 0.00045 1.86462 D63 -0.22449 0.00000 0.00000 0.00039 0.00039 -0.22410 D64 -2.30600 0.00001 0.00000 0.00038 0.00038 -2.30562 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D67 2.12050 0.00000 0.00000 0.00001 0.00001 2.12052 D68 2.13730 0.00000 0.00000 -0.00005 -0.00005 2.13724 D69 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D70 -2.02538 0.00000 0.00000 -0.00004 -0.00004 -2.02542 D71 -2.12051 0.00000 0.00000 0.00000 0.00000 -2.12052 D72 2.02537 0.00000 0.00000 0.00006 0.00006 2.02542 D73 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D74 2.43386 0.00001 0.00000 -0.00035 -0.00035 2.43351 D75 -1.73778 0.00000 0.00000 -0.00061 -0.00061 -1.73839 D76 0.37484 -0.00001 0.00000 -0.00066 -0.00066 0.37417 D77 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D78 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D79 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 D80 -1.86416 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D81 0.22451 0.00000 0.00000 -0.00040 -0.00040 0.22410 D82 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001259 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-6.050838D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.556 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0974 -DE/DX = 0.0 ! ! R9 R(3,21) 1.0941 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R12 R(4,20) 1.0941 -DE/DX = 0.0 ! ! R13 R(5,6) 1.511 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0939 -DE/DX = 0.0 ! ! R15 R(5,13) 1.5493 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(13,14) 1.425 -DE/DX = 0.0001 ! ! R18 R(13,16) 1.5538 -DE/DX = -0.0001 ! ! R19 R(13,22) 1.0971 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4135 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0968 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4135 -DE/DX = 0.0 ! ! R24 R(16,19) 1.425 -DE/DX = 0.0001 ! ! R25 R(16,23) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5123 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.2598 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.8345 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.069 -DE/DX = 0.0 ! ! A8 A(3,2,16) 106.0766 -DE/DX = 0.0 ! ! A9 A(8,2,16) 109.7826 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.3728 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5383 -DE/DX = 0.0 ! ! A12 A(2,3,21) 109.224 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.8462 -DE/DX = 0.0 ! ! A14 A(4,3,21) 110.98 -DE/DX = 0.0 ! ! A15 A(9,3,21) 106.8328 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.3727 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.8463 -DE/DX = 0.0 ! ! A18 A(3,4,20) 110.98 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.5385 -DE/DX = 0.0 ! ! A20 A(5,4,20) 109.2238 -DE/DX = 0.0 ! ! A21 A(10,4,20) 106.8328 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.2597 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.0691 -DE/DX = 0.0 ! ! A24 A(4,5,13) 106.0768 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.5825 -DE/DX = 0.0 ! ! A26 A(6,5,13) 108.8344 -DE/DX = 0.0 ! ! A27 A(11,5,13) 109.7826 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4404 -DE/DX = 0.0 ! ! A29 A(1,6,12) 124.0472 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.5123 -DE/DX = 0.0 ! ! A31 A(5,13,14) 113.7503 -DE/DX = 0.0 ! ! A32 A(5,13,16) 109.5188 -DE/DX = 0.0 ! ! A33 A(5,13,22) 109.3557 -DE/DX = 0.0 ! ! A34 A(14,13,16) 104.9215 -DE/DX = 0.0 ! ! A35 A(14,13,22) 107.2745 -DE/DX = 0.0 ! ! A36 A(16,13,22) 111.9964 -DE/DX = 0.0 ! ! A37 A(13,14,15) 108.7576 -DE/DX = 0.0 ! ! A38 A(14,15,17) 108.8077 -DE/DX = 0.0 ! ! A39 A(14,15,18) 110.5275 -DE/DX = 0.0 ! ! A40 A(14,15,19) 108.035 -DE/DX = 0.0 ! ! A41 A(17,15,18) 110.0783 -DE/DX = 0.0 ! ! A42 A(17,15,19) 108.8075 -DE/DX = 0.0 ! ! A43 A(18,15,19) 110.5275 -DE/DX = 0.0 ! ! A44 A(2,16,13) 109.5188 -DE/DX = 0.0 ! ! A45 A(2,16,19) 113.7506 -DE/DX = 0.0 ! ! A46 A(2,16,23) 109.3555 -DE/DX = 0.0 ! ! A47 A(13,16,19) 104.9215 -DE/DX = 0.0 ! ! A48 A(13,16,23) 111.9964 -DE/DX = 0.0 ! ! A49 A(19,16,23) 107.2744 -DE/DX = 0.0 ! ! A50 A(15,19,16) 108.7576 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.7488 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.0752 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 57.1266 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.3 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.876 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -122.8246 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -179.9498 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.9498 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.7004 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 176.3719 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -66.938 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 178.7877 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -59.5408 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 57.1493 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -61.9712 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) 59.7003 -DE/DX = 0.0 ! ! D19 D(16,2,3,21) 176.3904 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.2164 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 62.8136 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -177.2901 -DE/DX = 0.0 ! ! D23 D(3,2,16,13) 62.0681 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 179.0981 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -61.0055 -DE/DX = 0.0 ! ! D26 D(8,2,16,13) -177.8495 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -60.8195 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 59.0769 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0003 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.8801 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -120.5727 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.8793 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0005 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 118.5478 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 120.5735 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -118.5467 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) 0.0005 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -54.7009 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -178.788 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) 61.9707 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -176.3725 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 59.5404 -DE/DX = 0.0 ! ! D43 D(10,4,5,13) -59.7009 -DE/DX = 0.0 ! ! D44 D(20,4,5,6) 66.9374 -DE/DX = 0.0 ! ! D45 D(20,4,5,11) -57.1497 -DE/DX = 0.0 ! ! D46 D(20,4,5,13) -176.391 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 57.749 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -122.2998 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) -179.0751 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.8761 -DE/DX = 0.0 ! ! D51 D(13,5,6,1) -57.1265 -DE/DX = 0.0 ! ! D52 D(13,5,6,12) 122.8246 -DE/DX = 0.0 ! ! D53 D(4,5,13,14) -179.0977 -DE/DX = 0.0 ! ! D54 D(4,5,13,16) -62.0678 -DE/DX = 0.0 ! ! D55 D(4,5,13,22) 61.0059 -DE/DX = 0.0 ! ! D56 D(6,5,13,14) -62.8132 -DE/DX = 0.0 ! ! D57 D(6,5,13,16) 54.2166 -DE/DX = 0.0 ! ! D58 D(6,5,13,22) 177.2904 -DE/DX = 0.0 ! ! D59 D(11,5,13,14) 60.8197 -DE/DX = 0.0 ! ! D60 D(11,5,13,16) 177.8496 -DE/DX = 0.0 ! ! D61 D(11,5,13,22) -59.0766 -DE/DX = 0.0 ! ! D62 D(5,13,14,15) 106.8091 -DE/DX = 0.0 ! ! D63 D(16,13,14,15) -12.8624 -DE/DX = 0.0 ! ! D64 D(22,13,14,15) -132.1241 -DE/DX = 0.0 ! ! D65 D(5,13,16,2) -0.0002 -DE/DX = 0.0 ! ! D66 D(5,13,16,19) -122.4587 -DE/DX = 0.0 ! ! D67 D(5,13,16,23) 121.4958 -DE/DX = 0.0 ! ! D68 D(14,13,16,2) 122.4581 -DE/DX = 0.0 ! ! D69 D(14,13,16,19) -0.0005 -DE/DX = 0.0 ! ! D70 D(14,13,16,23) -116.0459 -DE/DX = 0.0 ! ! D71 D(22,13,16,2) -121.4964 -DE/DX = 0.0 ! ! D72 D(22,13,16,19) 116.045 -DE/DX = 0.0 ! ! D73 D(22,13,16,23) -0.0004 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 139.4499 -DE/DX = 0.0 ! ! D75 D(13,14,15,18) -99.5673 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) 21.4765 -DE/DX = 0.0 ! ! D77 D(14,15,19,16) -21.4768 -DE/DX = 0.0 ! ! D78 D(17,15,19,16) -139.4503 -DE/DX = 0.0 ! ! D79 D(18,15,19,16) 99.567 -DE/DX = 0.0 ! ! D80 D(2,16,19,15) -106.8084 -DE/DX = 0.0 ! ! D81 D(13,16,19,15) 12.8632 -DE/DX = 0.0 ! ! D82 D(23,16,19,15) 132.1249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C9H12O2|KK3015|22- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.6281522535,-0.6693242941,1.4 871668423|C,-0.7332120112,-1.2945549605,0.1155857204|C,-2.0391155518,- 0.7780172224,-0.5573869463|C,-2.0391225432,0.7779613319,-0.5574398178| C,-0.733220518,1.2945554112,0.1154914842|C,-0.628157435,0.6694244463,1 .4871183251|H,-0.5585983512,-1.2776804711,2.3848710331|H,-0.7142484501 ,-2.3878016815,0.1496890892|H,-2.1038097236,-1.1685918235,-1.580939905 1|H,-2.1038296133,1.1684662568,-1.5810185039|H,-0.7142632492,2.3878047 09,0.1495162311|H,-0.5586078695,1.2778464231,2.3847782354|C,0.43481161 81,0.7768749923,-0.7609180545|O,1.723188033,1.1438187963,-0.2751433727 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:34:28 2018.