Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8464. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.74286 0.70076 0.48365 C 0.66767 1.23752 0.8285 C 1.4628 1.43559 -0.506 C 0.53162 2.50231 -0.99995 C -0.67824 3.06263 -0.18908 C -1.55029 1.70281 -0.0544 H -1.18353 -0.26408 0.77356 H 1.30383 0.4476 1.25343 H 1.93301 1.84234 0.36484 H 0.63626 3.36351 -0.37363 H -1.31504 3.85237 -0.61367 H -2.62757 1.52807 -0.18884 C 0.73477 2.47564 1.6902 O 1.95073 3.24181 2.59817 C 2.05363 4.65934 2.5155 C -0.12928 3.80602 1.01774 H 2.07094 5.03917 3.56927 H 3.03369 4.88104 2.02019 O 0.87142 5.20926 1.72463 H 0.93391 2.75076 -1.95981 H 2.23148 1.2302 -1.22143 H 0.10702 2.20806 2.51436 H -0.96802 3.94741 1.66692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.566 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(2,13) 1.51 estimate D2E/DX2 ! ! R7 R(3,4) 1.4997 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(3,21) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.5605 estimate D2E/DX2 ! ! R11 R(4,10) 1.07 estimate D2E/DX2 ! ! R12 R(4,20) 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.621 estimate D2E/DX2 ! ! R14 R(5,11) 1.0998 estimate D2E/DX2 ! ! R15 R(5,16) 1.52 estimate D2E/DX2 ! ! R16 R(6,12) 1.0996 estimate D2E/DX2 ! ! R17 R(13,14) 1.7 estimate D2E/DX2 ! ! R18 R(13,16) 1.723 estimate D2E/DX2 ! ! R19 R(13,22) 1.07 estimate D2E/DX2 ! ! R20 R(14,15) 1.4237 estimate D2E/DX2 ! ! R21 R(15,17) 1.1203 estimate D2E/DX2 ! ! R22 R(15,18) 1.1203 estimate D2E/DX2 ! ! R23 R(15,19) 1.525 estimate D2E/DX2 ! ! R24 R(16,19) 1.8628 estimate D2E/DX2 ! ! R25 R(16,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3625 estimate D2E/DX2 ! ! A2 A(2,1,7) 127.6359 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.4608 estimate D2E/DX2 ! ! A5 A(1,2,8) 111.3526 estimate D2E/DX2 ! ! A6 A(1,2,13) 116.8666 estimate D2E/DX2 ! ! A7 A(3,2,8) 97.2627 estimate D2E/DX2 ! ! A8 A(3,2,13) 111.1031 estimate D2E/DX2 ! ! A9 A(8,2,13) 110.0462 estimate D2E/DX2 ! ! A10 A(2,3,4) 93.1743 estimate D2E/DX2 ! ! A11 A(2,3,9) 65.0175 estimate D2E/DX2 ! ! A12 A(2,3,21) 155.5428 estimate D2E/DX2 ! ! A13 A(4,3,9) 105.6961 estimate D2E/DX2 ! ! A14 A(4,3,21) 111.2465 estimate D2E/DX2 ! ! A15 A(9,3,21) 107.544 estimate D2E/DX2 ! ! A16 A(3,4,5) 124.4481 estimate D2E/DX2 ! ! A17 A(3,4,10) 108.6019 estimate D2E/DX2 ! ! A18 A(3,4,20) 103.1314 estimate D2E/DX2 ! ! A19 A(5,4,10) 58.8465 estimate D2E/DX2 ! ! A20 A(5,4,20) 132.3951 estimate D2E/DX2 ! ! A21 A(10,4,20) 107.5441 estimate D2E/DX2 ! ! A22 A(4,5,6) 99.1511 estimate D2E/DX2 ! ! A23 A(4,5,11) 120.408 estimate D2E/DX2 ! ! A24 A(4,5,16) 107.9481 estimate D2E/DX2 ! ! A25 A(6,5,11) 108.8428 estimate D2E/DX2 ! ! A26 A(6,5,16) 122.5877 estimate D2E/DX2 ! ! A27 A(11,5,16) 99.4651 estimate D2E/DX2 ! ! A28 A(1,6,5) 108.8617 estimate D2E/DX2 ! ! A29 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A30 A(5,6,12) 130.5551 estimate D2E/DX2 ! ! A31 A(2,13,14) 134.9219 estimate D2E/DX2 ! ! A32 A(2,13,16) 112.837 estimate D2E/DX2 ! ! A33 A(2,13,22) 102.0309 estimate D2E/DX2 ! ! A34 A(14,13,16) 102.6593 estimate D2E/DX2 ! ! A35 A(14,13,22) 96.9472 estimate D2E/DX2 ! ! A36 A(16,13,22) 101.5071 estimate D2E/DX2 ! ! A37 A(13,14,15) 117.9972 estimate D2E/DX2 ! ! A38 A(14,15,17) 106.5042 estimate D2E/DX2 ! ! A39 A(14,15,18) 106.6159 estimate D2E/DX2 ! ! A40 A(14,15,19) 109.4602 estimate D2E/DX2 ! ! A41 A(17,15,18) 109.5889 estimate D2E/DX2 ! ! A42 A(17,15,19) 112.1817 estimate D2E/DX2 ! ! A43 A(18,15,19) 112.1816 estimate D2E/DX2 ! ! A44 A(5,16,13) 96.5089 estimate D2E/DX2 ! ! A45 A(5,16,19) 149.7346 estimate D2E/DX2 ! ! A46 A(5,16,23) 105.2615 estimate D2E/DX2 ! ! A47 A(13,16,19) 99.4474 estimate D2E/DX2 ! ! A48 A(13,16,23) 104.9714 estimate D2E/DX2 ! ! A49 A(19,16,23) 95.2399 estimate D2E/DX2 ! ! A50 A(15,19,16) 109.9745 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -74.1671 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9538 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 52.3191 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 117.4069 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 11.5277 estimate D2E/DX2 ! ! D6 D(7,1,2,13) -116.1069 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 2.7594 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -169.4336 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 172.1875 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 64.3463 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 170.1939 estimate D2E/DX2 ! ! D13 D(1,2,3,21) -112.5848 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 179.7827 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -74.3698 estimate D2E/DX2 ! ! D16 D(8,2,3,21) 2.8515 estimate D2E/DX2 ! ! D17 D(13,2,3,4) -65.4096 estimate D2E/DX2 ! ! D18 D(13,2,3,9) 40.4379 estimate D2E/DX2 ! ! D19 D(13,2,3,21) 117.6592 estimate D2E/DX2 ! ! D20 D(1,2,13,14) 164.2171 estimate D2E/DX2 ! ! D21 D(1,2,13,16) -56.6867 estimate D2E/DX2 ! ! D22 D(1,2,13,22) 51.4368 estimate D2E/DX2 ! ! D23 D(3,2,13,14) -70.6132 estimate D2E/DX2 ! ! D24 D(3,2,13,16) 68.483 estimate D2E/DX2 ! ! D25 D(3,2,13,22) 176.6065 estimate D2E/DX2 ! ! D26 D(8,2,13,14) 35.9496 estimate D2E/DX2 ! ! D27 D(8,2,13,16) 175.0457 estimate D2E/DX2 ! ! D28 D(8,2,13,22) -76.8307 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 2.8447 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 67.3104 estimate D2E/DX2 ! ! D31 D(2,3,4,20) -178.7914 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -62.0812 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 2.3844 estimate D2E/DX2 ! ! D34 D(9,3,4,20) 116.2826 estimate D2E/DX2 ! ! D35 D(21,3,4,5) -178.518 estimate D2E/DX2 ! ! D36 D(21,3,4,10) -114.0523 estimate D2E/DX2 ! ! D37 D(21,3,4,20) -0.1541 estimate D2E/DX2 ! ! D38 D(3,4,5,6) -62.1776 estimate D2E/DX2 ! ! D39 D(3,4,5,11) 179.5376 estimate D2E/DX2 ! ! D40 D(3,4,5,16) 66.55 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -154.3179 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 87.3973 estimate D2E/DX2 ! ! D43 D(10,4,5,16) -25.5903 estimate D2E/DX2 ! ! D44 D(20,4,5,6) 119.9802 estimate D2E/DX2 ! ! D45 D(20,4,5,11) 1.6954 estimate D2E/DX2 ! ! D46 D(20,4,5,16) -111.2922 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 53.3469 estimate D2E/DX2 ! ! D48 D(4,5,6,12) -135.5593 estimate D2E/DX2 ! ! D49 D(11,5,6,1) 179.9797 estimate D2E/DX2 ! ! D50 D(11,5,6,12) -8.9265 estimate D2E/DX2 ! ! D51 D(16,5,6,1) -64.9096 estimate D2E/DX2 ! ! D52 D(16,5,6,12) 106.1842 estimate D2E/DX2 ! ! D53 D(4,5,16,13) -58.1931 estimate D2E/DX2 ! ! D54 D(4,5,16,19) 63.361 estimate D2E/DX2 ! ! D55 D(4,5,16,23) -165.6895 estimate D2E/DX2 ! ! D56 D(6,5,16,13) 55.7273 estimate D2E/DX2 ! ! D57 D(6,5,16,19) 177.2813 estimate D2E/DX2 ! ! D58 D(6,5,16,23) -51.7692 estimate D2E/DX2 ! ! D59 D(11,5,16,13) 175.4089 estimate D2E/DX2 ! ! D60 D(11,5,16,19) -63.0371 estimate D2E/DX2 ! ! D61 D(11,5,16,23) 67.9124 estimate D2E/DX2 ! ! D62 D(2,13,14,15) 136.7023 estimate D2E/DX2 ! ! D63 D(16,13,14,15) -5.091 estimate D2E/DX2 ! ! D64 D(22,13,14,15) -108.5849 estimate D2E/DX2 ! ! D65 D(2,13,16,5) 3.2857 estimate D2E/DX2 ! ! D66 D(2,13,16,19) -150.904 estimate D2E/DX2 ! ! D67 D(2,13,16,23) 111.029 estimate D2E/DX2 ! ! D68 D(14,13,16,5) 154.914 estimate D2E/DX2 ! ! D69 D(14,13,16,19) 0.7243 estimate D2E/DX2 ! ! D70 D(14,13,16,23) -97.3428 estimate D2E/DX2 ! ! D71 D(22,13,16,5) -105.168 estimate D2E/DX2 ! ! D72 D(22,13,16,19) 100.6422 estimate D2E/DX2 ! ! D73 D(22,13,16,23) 2.5752 estimate D2E/DX2 ! ! D74 D(13,14,15,17) 129.0109 estimate D2E/DX2 ! ! D75 D(13,14,15,18) -114.0314 estimate D2E/DX2 ! ! D76 D(13,14,15,19) 7.523 estimate D2E/DX2 ! ! D77 D(14,15,19,16) -6.4012 estimate D2E/DX2 ! ! D78 D(17,15,19,16) -124.3993 estimate D2E/DX2 ! ! D79 D(18,15,19,16) 111.7358 estimate D2E/DX2 ! ! D80 D(5,16,19,15) -117.7201 estimate D2E/DX2 ! ! D81 D(13,16,19,15) 3.1542 estimate D2E/DX2 ! ! D82 D(23,16,19,15) 109.3099 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742861 0.700757 0.483655 2 6 0 0.667671 1.237524 0.828498 3 6 0 1.462801 1.435586 -0.505997 4 6 0 0.531624 2.502305 -0.999946 5 6 0 -0.678242 3.062634 -0.189079 6 6 0 -1.550289 1.702807 -0.054401 7 1 0 -1.183535 -0.264078 0.773558 8 1 0 1.303826 0.447601 1.253432 9 1 0 1.933015 1.842339 0.364836 10 1 0 0.636260 3.363512 -0.373629 11 1 0 -1.315038 3.852374 -0.613668 12 1 0 -2.627565 1.528073 -0.188838 13 6 0 0.734774 2.475635 1.690200 14 8 0 1.950734 3.241810 2.598175 15 6 0 2.053626 4.659336 2.515502 16 6 0 -0.129281 3.806021 1.017742 17 1 0 2.070938 5.039168 3.569272 18 1 0 3.033687 4.881042 2.020193 19 8 0 0.871422 5.209264 1.724629 20 1 0 0.933911 2.750756 -1.959809 21 1 0 2.231485 1.230198 -1.221428 22 1 0 0.107025 2.208059 2.514356 23 1 0 -0.968019 3.947408 1.666918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548107 0.000000 3 C 2.526723 1.565994 0.000000 4 C 2.659128 2.227417 1.499655 0.000000 5 C 2.456667 2.485552 2.707727 1.560529 0.000000 6 C 1.394829 2.432148 3.058440 2.422316 1.621029 7 H 1.099610 2.384280 3.395469 3.706745 3.499858 8 H 2.201266 1.099655 2.024100 3.145762 3.584387 9 H 2.911638 1.477118 1.070000 2.064481 2.935065 10 H 3.118842 2.442523 2.101806 1.070000 1.361067 11 H 3.385882 3.584469 3.683591 2.319926 1.099761 12 H 2.165365 3.460920 4.103686 3.404041 2.480874 13 C 2.605639 1.509951 2.536732 2.697938 2.423401 14 O 4.264224 2.965665 3.624418 3.937920 3.835675 15 C 5.255387 4.059021 4.457701 4.396322 4.162609 16 C 3.210047 2.695946 3.236583 2.491493 1.520000 17 H 6.021654 4.892187 5.473888 5.448203 5.058644 18 H 5.839354 4.504819 4.551976 4.586932 4.686780 19 O 4.946976 4.076676 4.423355 3.855697 3.266766 20 H 3.603412 3.183616 2.030508 1.070000 2.414911 21 H 3.469056 2.578326 1.070000 2.134675 3.590275 22 H 2.667961 2.024445 3.399615 3.552068 2.942024 23 H 3.462882 3.274430 4.115786 3.383698 2.076420 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.381116 2.631298 0.000000 9 H 3.511215 3.783771 1.769399 0.000000 10 H 2.764208 4.217476 3.405218 2.130932 0.000000 11 H 2.233554 4.345902 4.683694 3.943039 2.025875 12 H 1.099604 2.494641 4.324743 4.604802 3.749072 13 C 2.976980 3.467877 2.151165 1.895635 2.248871 14 O 4.654229 5.044217 3.167717 2.635647 3.251810 15 C 5.322938 6.144395 4.460239 3.546179 3.469173 16 C 2.755407 4.211506 3.659007 2.921540 1.648569 17 H 6.113558 6.821439 5.199429 4.528482 4.518029 18 H 5.951298 6.768406 4.820346 3.631171 3.712268 19 O 4.617887 5.923247 4.804419 3.783147 2.804423 20 H 3.301519 4.587384 3.970677 2.688383 1.726278 21 H 3.985866 4.227906 2.756436 1.726278 2.795449 22 H 3.098464 3.287458 2.474162 2.844016 3.155253 23 H 2.887942 4.310586 4.192958 3.813492 2.660540 11 12 13 14 15 11 H 0.000000 12 H 2.702885 0.000000 13 C 3.377121 3.966609 0.000000 14 O 4.621037 5.627180 1.700000 0.000000 15 C 4.668060 6.247545 2.681239 1.423658 0.000000 16 C 2.017342 3.589750 1.722997 2.672557 2.781459 17 H 5.510926 6.966140 3.447890 2.046454 1.120270 18 H 5.187175 6.940605 3.343632 2.047909 1.120270 19 O 3.476980 5.427287 2.737259 2.408084 1.524961 20 H 2.843138 4.161179 3.665776 4.695772 4.992479 21 H 4.452303 4.976478 3.502689 4.326057 5.074965 22 H 3.809274 3.904820 1.070000 2.115403 3.130179 23 H 2.308793 3.471470 2.250813 3.143918 3.218272 16 17 18 19 20 16 C 0.000000 17 H 3.587746 0.000000 18 H 3.487828 1.830720 0.000000 19 O 1.862844 2.206916 2.206915 0.000000 20 H 3.333133 6.091010 4.978714 4.429814 0.000000 21 H 4.149935 6.122486 4.947756 5.134393 2.130962 22 H 2.202085 3.603468 3.994294 3.196124 4.582185 23 H 1.070000 3.747820 4.124333 2.231402 4.266434 21 22 23 21 H 0.000000 22 H 4.407451 0.000000 23 H 5.095350 2.213415 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.226850 -0.391211 -0.978600 2 6 0 1.014045 -1.118444 -0.348622 3 6 0 1.260945 -1.251153 1.192082 4 6 0 1.234968 0.232584 1.408451 5 6 0 0.952442 1.283007 0.289505 6 6 0 2.213012 0.971398 -0.680855 7 1 0 2.929990 -0.783283 -1.727610 8 1 0 1.024673 -2.192530 -0.584140 9 1 0 0.275574 -1.513730 0.868050 10 1 0 0.243318 0.587660 1.220170 11 1 0 0.942041 2.357349 0.524357 12 1 0 2.905275 1.653714 -1.195002 13 6 0 -0.351428 -0.539801 -0.632538 14 8 0 -1.948418 -1.103747 -0.485615 15 6 0 -2.923188 -0.217420 0.053874 16 6 0 -0.489211 1.111581 -0.160659 17 1 0 -3.783995 -0.216538 -0.663075 18 1 0 -3.249167 -0.656496 1.031603 19 8 0 -2.311631 1.169517 0.220937 20 1 0 1.417959 0.328384 2.458325 21 1 0 1.449462 -1.773163 2.106886 22 1 0 -0.341097 -0.456834 -1.699267 23 1 0 -0.564246 1.656059 -1.078708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0682302 0.8801473 0.7999087 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.5082378413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.410081135267 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.20868 -1.04696 -1.02752 -0.97460 -0.96614 Alpha occ. eigenvalues -- -0.94349 -0.84343 -0.78789 -0.77698 -0.75906 Alpha occ. eigenvalues -- -0.66237 -0.64918 -0.62616 -0.58865 -0.57688 Alpha occ. eigenvalues -- -0.56829 -0.54502 -0.53210 -0.52233 -0.49924 Alpha occ. eigenvalues -- -0.49004 -0.46924 -0.45129 -0.44246 -0.43408 Alpha occ. eigenvalues -- -0.40039 -0.38668 -0.37162 -0.35512 -0.33747 Alpha virt. eigenvalues -- -0.04149 -0.00536 0.01509 0.05495 0.08380 Alpha virt. eigenvalues -- 0.09121 0.10401 0.10767 0.11539 0.11563 Alpha virt. eigenvalues -- 0.12463 0.14298 0.15806 0.17456 0.17653 Alpha virt. eigenvalues -- 0.18468 0.19022 0.19243 0.19310 0.19428 Alpha virt. eigenvalues -- 0.19482 0.20018 0.20390 0.21769 0.23523 Alpha virt. eigenvalues -- 0.24824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135763 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.091953 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.374520 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.442016 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.115782 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115289 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848246 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821596 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.786642 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845128 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839873 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.900241 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.534812 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.769012 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.915058 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873264 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892185 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.510566 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823315 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.802006 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866384 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856200 Mulliken charges: 1 1 C -0.135763 2 C -0.091953 3 C -0.374520 4 C -0.442016 5 C -0.115782 6 C -0.115289 7 H 0.159849 8 H 0.151754 9 H 0.178404 10 H 0.213358 11 H 0.154872 12 H 0.160127 13 C 0.099759 14 O -0.534812 15 C 0.230988 16 C 0.084942 17 H 0.126736 18 H 0.107815 19 O -0.510566 20 H 0.176685 21 H 0.197994 22 H 0.133616 23 H 0.143800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024086 2 C 0.059800 3 C 0.001878 4 C -0.051973 5 C 0.039091 6 C 0.044838 13 C 0.233376 14 O -0.534812 15 C 0.465539 16 C 0.228743 19 O -0.510566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7141 Y= 0.2486 Z= -1.3262 Tot= 2.1814 N-N= 3.735082378413D+02 E-N=-6.709600696528D+02 KE=-3.674958701461D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032220721 0.066449506 0.004036974 2 6 -0.022348701 -0.117140215 0.002638946 3 6 -0.035736954 0.041307641 0.007785907 4 6 0.026495227 0.025442079 -0.048875332 5 6 -0.124809600 -0.040889614 -0.050051170 6 6 0.055608379 -0.009839140 0.055668557 7 1 0.019310279 0.005977031 -0.006361271 8 1 -0.003941383 -0.017263126 0.022735395 9 1 0.113710554 0.046108749 -0.016442944 10 1 0.135151326 0.061903868 -0.036656101 11 1 -0.006233465 -0.002736947 -0.024514507 12 1 0.016274489 0.016959659 -0.010261854 13 6 -0.031920082 0.115685141 0.056988772 14 8 -0.047830584 -0.051014046 -0.048064968 15 6 -0.040145178 -0.004267133 -0.040497879 16 6 0.050834354 -0.042268957 0.146583470 17 1 -0.011877969 -0.001426932 -0.012593196 18 1 -0.015414369 0.002307804 -0.004073409 19 8 -0.001678838 -0.086243585 -0.021137192 20 1 -0.028108232 0.004875314 -0.022813521 21 1 -0.009559565 -0.037970721 0.001234408 22 1 -0.001991232 0.001171189 0.029100758 23 1 -0.003567733 0.022872433 0.015570157 ------------------------------------------------------------------- Cartesian Forces: Max 0.146583470 RMS 0.048274815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112399046 RMS 0.030422565 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 --- 0.00438 0.00597 0.00663 0.00673 0.00734 Eigenvalues --- 0.01071 0.01282 0.01578 0.02073 0.02330 Eigenvalues --- 0.03216 0.03418 0.03717 0.04033 0.04469 Eigenvalues --- 0.04967 0.05000 0.05724 0.06099 0.06139 Eigenvalues --- 0.06575 0.06893 0.07094 0.07756 0.08231 Eigenvalues --- 0.08767 0.09383 0.09888 0.11995 0.12184 Eigenvalues --- 0.12756 0.12879 0.15096 0.15765 0.15920 Eigenvalues --- 0.15990 0.16829 0.17132 0.18267 0.19048 Eigenvalues --- 0.22175 0.22641 0.24170 0.25683 0.26600 Eigenvalues --- 0.27855 0.29049 0.29745 0.30784 0.31536 Eigenvalues --- 0.31536 0.33709 0.33720 0.33725 0.33726 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39937 0.42460 RFO step: Lambda=-3.11188191D-01 EMin= 4.38429732D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.04788720 RMS(Int)= 0.00148487 Iteration 2 RMS(Cart)= 0.00142170 RMS(Int)= 0.00034940 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00034938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92550 -0.03391 0.00000 -0.02680 -0.02692 2.89858 R2 2.63584 -0.04558 0.00000 -0.02790 -0.02805 2.60780 R3 2.07796 -0.01466 0.00000 -0.00986 -0.00986 2.06810 R4 2.95930 0.09678 0.00000 0.07617 0.07603 3.03533 R5 2.07805 0.01891 0.00000 0.01272 0.01272 2.09076 R6 2.85339 0.02328 0.00000 0.01574 0.01523 2.86863 R7 2.83394 0.03492 0.00000 0.02560 0.02614 2.86007 R8 2.02201 0.05412 0.00000 0.03453 0.03453 2.05653 R9 2.02201 -0.00040 0.00000 -0.00026 -0.00026 2.02175 R10 2.94897 0.10745 0.00000 0.07981 0.08026 3.02923 R11 2.02201 0.04158 0.00000 0.02653 0.02653 2.04854 R12 2.02201 0.01103 0.00000 0.00704 0.00704 2.02904 R13 3.06330 -0.05047 0.00000 -0.04160 -0.04159 3.02171 R14 2.07825 0.01111 0.00000 0.00747 0.00747 2.08572 R15 2.87238 0.03532 0.00000 0.02615 0.02648 2.89886 R16 2.07795 -0.01738 0.00000 -0.01169 -0.01169 2.06626 R17 3.21253 -0.10647 0.00000 -0.09515 -0.09514 3.11739 R18 3.25599 -0.04716 0.00000 -0.03918 -0.03946 3.21653 R19 2.02201 0.02329 0.00000 0.01486 0.01486 2.03687 R20 2.69032 -0.01091 0.00000 -0.00833 -0.00842 2.68190 R21 2.11700 -0.01251 0.00000 -0.00871 -0.00871 2.10829 R22 2.11700 -0.01123 0.00000 -0.00781 -0.00781 2.10919 R23 2.88176 -0.06581 0.00000 -0.04824 -0.04834 2.83342 R24 3.52026 -0.11240 0.00000 -0.11182 -0.11179 3.40848 R25 2.02201 0.01527 0.00000 0.00974 0.00974 2.03175 A1 1.94364 0.01110 0.00000 0.00826 0.00821 1.95185 A2 2.22767 -0.01963 0.00000 -0.01647 -0.01648 2.21118 A3 2.09447 0.00907 0.00000 0.00936 0.00945 2.10392 A4 1.89300 -0.00589 0.00000 -0.00749 -0.00745 1.88555 A5 1.94347 0.00935 0.00000 0.00569 0.00562 1.94909 A6 2.03971 -0.03792 0.00000 -0.03484 -0.03453 2.00518 A7 1.69755 0.00213 0.00000 0.00776 0.00774 1.70529 A8 1.93911 0.03244 0.00000 0.02837 0.02799 1.96711 A9 1.92067 0.00808 0.00000 0.00892 0.00851 1.92918 A10 1.62620 0.02125 0.00000 0.02261 0.02303 1.64923 A11 1.13477 0.05617 0.00000 0.06506 0.06541 1.20018 A12 2.71473 -0.02759 0.00000 -0.02557 -0.02599 2.68874 A13 1.84474 0.01260 0.00000 0.00967 0.00822 1.85296 A14 1.94162 0.00577 0.00000 0.00226 0.00204 1.94366 A15 1.87700 -0.05253 0.00000 -0.05590 -0.05524 1.82176 A16 2.17203 -0.05410 0.00000 -0.04414 -0.04452 2.12751 A17 1.89546 -0.06667 0.00000 -0.06144 -0.05930 1.83616 A18 1.79998 0.04331 0.00000 0.03607 0.03587 1.83586 A19 1.02707 0.10251 0.00000 0.11014 0.11016 1.13722 A20 2.31073 0.01157 0.00000 0.00910 0.00908 2.31981 A21 1.87700 -0.04408 0.00000 -0.04703 -0.04754 1.82946 A22 1.73051 0.01515 0.00000 0.01390 0.01427 1.74478 A23 2.10152 -0.03013 0.00000 -0.02618 -0.02658 2.07493 A24 1.88405 0.03502 0.00000 0.03039 0.03078 1.91483 A25 1.89967 0.00632 0.00000 0.00188 0.00202 1.90168 A26 2.13956 -0.06075 0.00000 -0.05546 -0.05523 2.08433 A27 1.73599 0.02441 0.00000 0.02638 0.02621 1.76220 A28 1.89999 0.02289 0.00000 0.01899 0.01901 1.91901 A29 2.09453 0.00455 0.00000 0.00610 0.00612 2.10065 A30 2.27862 -0.02693 0.00000 -0.02432 -0.02434 2.25427 A31 2.35483 -0.02404 0.00000 -0.02416 -0.02402 2.33081 A32 1.96938 0.00039 0.00000 0.00115 0.00053 1.96991 A33 1.78077 0.01211 0.00000 0.01379 0.01394 1.79472 A34 1.79174 0.01630 0.00000 0.01382 0.01413 1.80587 A35 1.69205 0.00084 0.00000 0.00024 0.00022 1.69226 A36 1.77163 -0.00097 0.00000 0.00103 0.00107 1.77270 A37 2.05944 -0.03407 0.00000 -0.02882 -0.02894 2.03050 A38 1.85885 -0.00389 0.00000 -0.00145 -0.00137 1.85748 A39 1.86080 0.00258 0.00000 0.00457 0.00467 1.86546 A40 1.91044 0.02275 0.00000 0.01548 0.01529 1.92573 A41 1.91269 0.00931 0.00000 0.00879 0.00871 1.92140 A42 1.95794 -0.01578 0.00000 -0.01397 -0.01391 1.94403 A43 1.95794 -0.01337 0.00000 -0.01182 -0.01186 1.94608 A44 1.68440 0.01953 0.00000 0.01883 0.01890 1.70330 A45 2.61336 -0.03791 0.00000 -0.03923 -0.03927 2.57410 A46 1.83716 0.02170 0.00000 0.02317 0.02302 1.86018 A47 1.73568 0.00309 0.00000 0.00400 0.00410 1.73978 A48 1.83210 -0.00387 0.00000 -0.00068 -0.00094 1.83115 A49 1.66225 0.00229 0.00000 0.00090 0.00091 1.66316 A50 1.91942 -0.00855 0.00000 -0.00492 -0.00502 1.91440 D1 -1.29446 0.00297 0.00000 0.00797 0.00824 -1.28622 D2 3.14079 -0.00085 0.00000 0.00006 0.00040 3.14118 D3 0.91314 0.01235 0.00000 0.01279 0.01315 0.92629 D4 2.04914 -0.00184 0.00000 -0.00022 -0.00014 2.04900 D5 0.20120 -0.00566 0.00000 -0.00813 -0.00798 0.19321 D6 -2.02645 0.00754 0.00000 0.00460 0.00477 -2.02167 D7 0.04816 0.00821 0.00000 0.00606 0.00614 0.05430 D8 -2.95717 0.00701 0.00000 0.00298 0.00272 -2.95445 D9 3.00524 0.00880 0.00000 0.01015 0.01052 3.01576 D10 -0.00010 0.00760 0.00000 0.00706 0.00711 0.00701 D11 1.12306 -0.01422 0.00000 -0.01072 -0.01079 1.11226 D12 2.97044 -0.01444 0.00000 -0.01547 -0.01492 2.95552 D13 -1.96498 0.00823 0.00000 0.01742 0.01729 -1.94769 D14 3.13780 -0.00482 0.00000 -0.00340 -0.00357 3.13422 D15 -1.29800 -0.00503 0.00000 -0.00815 -0.00771 -1.30571 D16 0.04977 0.01763 0.00000 0.02474 0.02451 0.07428 D17 -1.14161 0.01559 0.00000 0.01938 0.01940 -1.12221 D18 0.70577 0.01537 0.00000 0.01462 0.01527 0.72104 D19 2.05354 0.03803 0.00000 0.04751 0.04748 2.10102 D20 2.86613 0.00459 0.00000 0.00726 0.00738 2.87351 D21 -0.98937 -0.00053 0.00000 -0.00224 -0.00203 -0.99140 D22 0.89774 0.00471 0.00000 0.00644 0.00661 0.90435 D23 -1.23243 -0.00613 0.00000 -0.00677 -0.00711 -1.23955 D24 1.19525 -0.01125 0.00000 -0.01627 -0.01653 1.17873 D25 3.08237 -0.00601 0.00000 -0.00760 -0.00789 3.07448 D26 0.62744 0.01659 0.00000 0.02101 0.02106 0.64850 D27 3.05512 0.01147 0.00000 0.01151 0.01165 3.06677 D28 -1.34095 0.01671 0.00000 0.02018 0.02028 -1.32066 D29 0.04965 -0.01065 0.00000 -0.01265 -0.01198 0.03767 D30 1.17479 0.07134 0.00000 0.08218 0.08289 1.25768 D31 -3.12050 0.01499 0.00000 0.02120 0.02168 -3.09882 D32 -1.08352 -0.07429 0.00000 -0.08613 -0.08617 -1.16969 D33 0.04162 0.00770 0.00000 0.00869 0.00869 0.05031 D34 2.02951 -0.04865 0.00000 -0.05228 -0.05252 1.97700 D35 -3.11573 -0.02210 0.00000 -0.02649 -0.02652 3.14094 D36 -1.99059 0.05988 0.00000 0.06833 0.06835 -1.92224 D37 -0.00269 0.00354 0.00000 0.00736 0.00714 0.00445 D38 -1.08520 0.02178 0.00000 0.02122 0.02063 -1.06457 D39 3.13352 0.01741 0.00000 0.02144 0.02081 -3.12885 D40 1.16152 -0.02350 0.00000 -0.02082 -0.02076 1.14076 D41 -2.69336 0.01199 0.00000 0.00511 0.00570 -2.68766 D42 1.52537 0.00762 0.00000 0.00533 0.00588 1.53125 D43 -0.44664 -0.03329 0.00000 -0.03693 -0.03569 -0.48233 D44 2.09405 -0.01202 0.00000 -0.02343 -0.02374 2.07031 D45 0.02959 -0.01639 0.00000 -0.02320 -0.02356 0.00603 D46 -1.94242 -0.05730 0.00000 -0.06547 -0.06513 -2.00755 D47 0.93108 0.01987 0.00000 0.01645 0.01629 0.94737 D48 -2.36596 0.02527 0.00000 0.02378 0.02379 -2.34216 D49 3.14124 -0.00365 0.00000 -0.00524 -0.00561 3.13562 D50 -0.15580 0.00175 0.00000 0.00210 0.00189 -0.15391 D51 -1.13289 -0.00592 0.00000 -0.00510 -0.00527 -1.13816 D52 1.85326 -0.00053 0.00000 0.00223 0.00224 1.85550 D53 -1.01566 -0.00865 0.00000 -0.00457 -0.00384 -1.01950 D54 1.10586 -0.00583 0.00000 -0.00266 -0.00215 1.10371 D55 -2.89183 -0.01532 0.00000 -0.01468 -0.01435 -2.90618 D56 0.97262 0.00253 0.00000 0.00440 0.00462 0.97724 D57 3.09414 0.00535 0.00000 0.00631 0.00631 3.10045 D58 -0.90354 -0.00413 0.00000 -0.00571 -0.00589 -0.90943 D59 3.06146 -0.00269 0.00000 -0.00208 -0.00223 3.05923 D60 -1.10020 0.00013 0.00000 -0.00017 -0.00054 -1.10074 D61 1.18530 -0.00936 0.00000 -0.01219 -0.01274 1.17256 D62 2.38591 -0.00779 0.00000 -0.01121 -0.01142 2.37449 D63 -0.08886 -0.00039 0.00000 -0.00052 -0.00042 -0.08928 D64 -1.89516 -0.00251 0.00000 -0.00413 -0.00416 -1.89933 D65 0.05735 -0.01204 0.00000 -0.01121 -0.01115 0.04620 D66 -2.63377 0.01879 0.00000 0.02106 0.02109 -2.61268 D67 1.93782 0.01627 0.00000 0.01907 0.01912 1.95694 D68 2.70376 -0.03015 0.00000 -0.03182 -0.03186 2.67190 D69 0.01264 0.00068 0.00000 0.00045 0.00038 0.01302 D70 -1.69895 -0.00184 0.00000 -0.00154 -0.00160 -1.70055 D71 -1.83553 -0.02551 0.00000 -0.02789 -0.02783 -1.86336 D72 1.75654 0.00532 0.00000 0.00437 0.00441 1.76094 D73 0.04495 0.00280 0.00000 0.00239 0.00243 0.04738 D74 2.25167 -0.00528 0.00000 -0.00623 -0.00629 2.24537 D75 -1.99022 0.00479 0.00000 0.00539 0.00535 -1.98487 D76 0.13130 0.00316 0.00000 0.00269 0.00264 0.13395 D77 -0.11172 -0.00451 0.00000 -0.00411 -0.00413 -0.11585 D78 -2.17118 -0.00472 0.00000 -0.00374 -0.00364 -2.17482 D79 1.95016 0.00525 0.00000 0.00435 0.00420 1.95436 D80 -2.05460 -0.00373 0.00000 -0.00237 -0.00233 -2.05694 D81 0.05505 0.00203 0.00000 0.00206 0.00214 0.05719 D82 1.90782 -0.00103 0.00000 0.00213 0.00195 1.90977 Item Value Threshold Converged? Maximum Force 0.112399 0.000450 NO RMS Force 0.030423 0.000300 NO Maximum Displacement 0.273451 0.001800 NO RMS Displacement 0.048181 0.001200 NO Predicted change in Energy=-1.265011D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736279 0.737388 0.519219 2 6 0 0.673994 1.242503 0.848946 3 6 0 1.470989 1.429430 -0.533019 4 6 0 0.553206 2.514583 -1.053361 5 6 0 -0.672473 3.075364 -0.185692 6 6 0 -1.526828 1.734590 -0.014617 7 1 0 -1.174695 -0.219639 0.818531 8 1 0 1.305350 0.441151 1.277094 9 1 0 2.017415 1.868200 0.299586 10 1 0 0.780964 3.390115 -0.456107 11 1 0 -1.317854 3.858982 -0.618834 12 1 0 -2.602292 1.580653 -0.138085 13 6 0 0.720282 2.481815 1.724346 14 8 0 1.912289 3.208681 2.603060 15 6 0 1.997101 4.621687 2.501296 16 6 0 -0.138583 3.792922 1.060608 17 1 0 2.011041 5.012957 3.546003 18 1 0 2.963320 4.852623 1.992527 19 8 0 0.828315 5.159771 1.731521 20 1 0 0.921619 2.748005 -2.034518 21 1 0 2.228223 1.183608 -1.247704 22 1 0 0.091391 2.210573 2.556639 23 1 0 -0.978526 3.934173 1.716734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533862 0.000000 3 C 2.541291 1.606228 0.000000 4 C 2.700778 2.291626 1.513485 0.000000 5 C 2.442765 2.498565 2.724732 1.603002 0.000000 6 C 1.379986 2.414852 3.057576 2.452330 1.599019 7 H 1.094393 2.357209 3.397905 3.737057 3.481054 8 H 2.197812 1.106384 2.068970 3.208716 3.604247 9 H 2.984930 1.580529 1.088270 2.095754 2.988016 10 H 3.207842 2.515322 2.079984 1.084040 1.511514 11 H 3.373091 3.601083 3.699694 2.344587 1.103715 12 H 2.150616 3.438404 4.095174 3.415717 2.441439 13 C 2.572339 1.518013 2.601302 2.782920 2.437275 14 O 4.179067 2.911383 3.632558 3.962107 3.804722 15 C 5.146628 3.987450 4.435579 4.377248 4.091166 16 C 3.160163 2.685092 3.273601 2.565461 1.534012 17 H 5.915208 4.824742 5.456349 5.433351 4.988092 18 H 5.726503 4.425128 4.508180 4.533488 4.595898 19 O 4.845111 4.018425 4.410965 3.850749 3.205124 20 H 3.648668 3.262241 2.072425 1.073724 2.463017 21 H 3.479857 2.610563 1.069863 2.148242 3.622244 22 H 2.646959 2.047634 3.472673 3.652095 2.975186 23 H 3.422303 3.275510 4.163561 3.469130 2.109607 6 7 8 9 10 6 C 0.000000 7 H 2.153404 0.000000 8 H 3.370865 2.607210 0.000000 9 H 3.560651 3.849408 1.870568 0.000000 10 H 2.874297 4.298794 3.460542 2.101454 0.000000 11 H 2.218510 4.326854 4.707155 3.991332 2.156700 12 H 1.093418 2.488815 4.309392 4.649293 3.849897 13 C 2.938000 3.421885 2.169481 2.022132 2.362851 14 O 4.566476 4.946453 3.128224 2.667196 3.266699 15 C 5.204154 6.027473 4.410677 3.525568 3.426659 16 C 2.705561 4.151238 3.655978 2.988651 1.818859 17 H 5.995183 6.705824 5.152412 4.519818 4.490389 18 H 5.823417 6.650510 4.766738 3.559152 3.591297 19 O 4.508609 5.812371 4.764392 3.781380 2.814185 20 H 3.331952 4.619668 4.054083 2.724494 1.709816 21 H 3.990551 4.221170 2.788824 1.705056 2.754970 22 H 3.075150 3.244985 2.498357 2.986817 3.308092 23 H 2.852432 4.254340 4.196495 3.905408 2.848340 11 12 13 14 15 11 H 0.000000 12 H 2.659263 0.000000 13 C 3.397217 3.914108 0.000000 14 O 4.608397 5.526825 1.649652 0.000000 15 C 4.615827 6.112989 2.610166 1.419202 0.000000 16 C 2.053186 3.521485 1.702116 2.631838 2.706211 17 H 5.455187 6.829059 3.375081 2.038211 1.115661 18 H 5.112239 6.798627 3.274732 2.044495 1.116135 19 O 3.438352 5.298544 2.680143 2.396107 1.499383 20 H 2.872921 4.168586 3.773652 4.764534 5.024037 21 H 4.486398 4.972200 3.576634 4.362239 5.092034 22 H 3.845368 3.861899 1.077863 2.077028 3.073803 23 H 2.361286 3.408229 2.235028 3.109457 3.153184 16 17 18 19 20 16 C 0.000000 17 H 3.505218 0.000000 18 H 3.407821 1.829161 0.000000 19 O 1.803688 2.170885 2.172720 0.000000 20 H 3.434485 6.120381 4.981471 4.473071 0.000000 21 H 4.211722 6.139276 4.949863 5.161918 2.184863 22 H 2.189709 3.537973 3.942921 3.149864 4.696471 23 H 1.075154 3.667085 4.056817 2.183342 4.369146 21 22 23 21 H 0.000000 22 H 4.482604 0.000000 23 H 5.161079 2.195668 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.158456 -0.351629 -1.030496 2 6 0 0.992156 -1.113725 -0.388866 3 6 0 1.303290 -1.270583 1.179114 4 6 0 1.270441 0.217011 1.455924 5 6 0 0.935239 1.284907 0.308381 6 6 0 2.136679 0.989120 -0.704494 7 1 0 2.837362 -0.725165 -1.803318 8 1 0 1.011898 -2.188122 -0.652238 9 1 0 0.279260 -1.558794 0.949702 10 1 0 0.225424 0.496381 1.384979 11 1 0 0.936785 2.358933 0.562651 12 1 0 2.794109 1.694086 -1.220605 13 6 0 -0.380845 -0.524727 -0.657775 14 8 0 -1.917355 -1.101954 -0.492557 15 6 0 -2.863979 -0.216338 0.085129 16 6 0 -0.512173 1.099053 -0.164532 17 1 0 -3.739447 -0.195650 -0.606121 18 1 0 -3.161312 -0.655356 1.067277 19 8 0 -2.266488 1.148735 0.251644 20 1 0 1.510694 0.314609 2.497862 21 1 0 1.544323 -1.825915 2.061223 22 1 0 -0.393020 -0.426269 -1.731063 23 1 0 -0.610921 1.658473 -1.077359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0290421 0.8975085 0.8220187 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.9178918162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.008234 -0.007476 -0.002664 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.291344628351 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024515450 0.053843714 0.005933954 2 6 0.002340753 -0.096465437 -0.011292717 3 6 -0.039926076 0.051149082 0.033203426 4 6 0.017915692 0.039717268 -0.007292862 5 6 -0.077514482 -0.031458687 -0.049800151 6 6 0.046575716 -0.001185461 0.045545992 7 1 0.016686203 0.002947899 -0.005700051 8 1 -0.004686736 -0.010356033 0.017493519 9 1 0.082934024 0.034159665 -0.018721814 10 1 0.094866863 0.044668766 -0.028806245 11 1 -0.001291793 -0.003741433 -0.020322561 12 1 0.012246645 0.014501238 -0.010682899 13 6 -0.024290039 0.100507451 0.042606272 14 8 -0.045071299 -0.051895389 -0.047322637 15 6 -0.031998229 -0.000121693 -0.034630503 16 6 0.056582416 -0.046318929 0.112709495 17 1 -0.010066342 -0.000762288 -0.009371595 18 1 -0.012000756 0.001908637 -0.003764959 19 8 -0.010349578 -0.082014410 -0.027741247 20 1 -0.030580812 0.001168199 -0.018246337 21 1 -0.011793186 -0.038369442 0.001698469 22 1 -0.001725716 -0.001540740 0.024107040 23 1 -0.004337818 0.019658026 0.010398411 ------------------------------------------------------------------- Cartesian Forces: Max 0.112709495 RMS 0.039475306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108395578 RMS 0.023333241 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.19D-01 DEPred=-1.27D-01 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D-01 1.0869D+00 Trust test= 9.39D-01 RLast= 3.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09547810 RMS(Int)= 0.00636440 Iteration 2 RMS(Cart)= 0.00602665 RMS(Int)= 0.00220515 Iteration 3 RMS(Cart)= 0.00007603 RMS(Int)= 0.00220399 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00220399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89858 -0.02843 -0.05384 0.00000 -0.05430 2.84428 R2 2.60780 -0.03170 -0.05610 0.00000 -0.05675 2.55104 R3 2.06810 -0.01082 -0.01972 0.00000 -0.01972 2.04839 R4 3.03533 0.04534 0.15206 0.00000 0.15146 3.18679 R5 2.09076 0.01160 0.02543 0.00000 0.02543 2.11619 R6 2.86863 0.00380 0.03047 0.00000 0.02738 2.89601 R7 2.86007 0.02423 0.05227 0.00000 0.05515 2.91522 R8 2.05653 0.04109 0.06905 0.00000 0.06905 2.12559 R9 2.02175 -0.00067 -0.00052 0.00000 -0.00052 2.02123 R10 3.02923 0.04443 0.16053 0.00000 0.16273 3.19196 R11 2.04854 0.04014 0.05306 0.00000 0.05306 2.10160 R12 2.02904 0.00643 0.01407 0.00000 0.01407 2.04312 R13 3.02171 -0.04398 -0.08318 0.00000 -0.08318 2.93852 R14 2.08572 0.00607 0.01494 0.00000 0.01494 2.10066 R15 2.89886 0.00891 0.05296 0.00000 0.05491 2.95377 R16 2.06626 -0.01288 -0.02338 0.00000 -0.02338 2.04288 R17 3.11739 -0.09873 -0.19029 0.00000 -0.19018 2.92721 R18 3.21653 -0.04649 -0.07892 0.00000 -0.08043 3.13610 R19 2.03687 0.02001 0.02972 0.00000 0.02972 2.06658 R20 2.68190 -0.00523 -0.01684 0.00000 -0.01755 2.66436 R21 2.10829 -0.00917 -0.01742 0.00000 -0.01742 2.09088 R22 2.10919 -0.00828 -0.01563 0.00000 -0.01563 2.09356 R23 2.83342 -0.05357 -0.09667 0.00000 -0.09737 2.73606 R24 3.40848 -0.10840 -0.22358 0.00000 -0.22331 3.18517 R25 2.03175 0.01232 0.01948 0.00000 0.01948 2.05123 A1 1.95185 0.00536 0.01642 0.00000 0.01624 1.96809 A2 2.21118 -0.01540 -0.03297 0.00000 -0.03309 2.17809 A3 2.10392 0.01081 0.01889 0.00000 0.01932 2.12323 A4 1.88555 0.00036 -0.01490 0.00000 -0.01467 1.87088 A5 1.94909 0.00671 0.01125 0.00000 0.01093 1.96002 A6 2.00518 -0.02614 -0.06906 0.00000 -0.06718 1.93800 A7 1.70529 0.00543 0.01548 0.00000 0.01532 1.72061 A8 1.96711 0.01260 0.05599 0.00000 0.05378 2.02089 A9 1.92918 0.00662 0.01702 0.00000 0.01451 1.94369 A10 1.64923 0.02035 0.04606 0.00000 0.04767 1.69690 A11 1.20018 0.04201 0.13082 0.00000 0.13334 1.33352 A12 2.68874 -0.03123 -0.05199 0.00000 -0.05390 2.63484 A13 1.85296 0.00679 0.01643 0.00000 0.00724 1.86020 A14 1.94366 0.01002 0.00408 0.00000 0.00288 1.94654 A15 1.82176 -0.03905 -0.11048 0.00000 -0.10649 1.71527 A16 2.12751 -0.03874 -0.08904 0.00000 -0.09003 2.03748 A17 1.83616 -0.04063 -0.11861 0.00000 -0.10444 1.73171 A18 1.83586 0.03894 0.07175 0.00000 0.07020 1.90606 A19 1.13722 0.07240 0.22032 0.00000 0.21925 1.35648 A20 2.31981 -0.00033 0.01815 0.00000 0.01688 2.33669 A21 1.82946 -0.03313 -0.09509 0.00000 -0.09697 1.73248 A22 1.74478 0.01834 0.02854 0.00000 0.03045 1.77523 A23 2.07493 -0.02369 -0.05316 0.00000 -0.05514 2.01979 A24 1.91483 0.01766 0.06156 0.00000 0.06339 1.97822 A25 1.90168 0.00360 0.00403 0.00000 0.00516 1.90684 A26 2.08433 -0.04510 -0.11047 0.00000 -0.10866 1.97566 A27 1.76220 0.02232 0.05242 0.00000 0.05104 1.81324 A28 1.91901 0.01768 0.03803 0.00000 0.03791 1.95692 A29 2.10065 0.00622 0.01223 0.00000 0.01245 2.11311 A30 2.25427 -0.02321 -0.04869 0.00000 -0.04871 2.20557 A31 2.33081 -0.02452 -0.04804 0.00000 -0.04743 2.28338 A32 1.96991 -0.00107 0.00106 0.00000 -0.00256 1.96734 A33 1.79472 0.01096 0.02788 0.00000 0.02893 1.82364 A34 1.80587 0.01756 0.02826 0.00000 0.03022 1.83610 A35 1.69226 0.00244 0.00043 0.00000 0.00027 1.69254 A36 1.77270 -0.00007 0.00214 0.00000 0.00234 1.77504 A37 2.03050 -0.03197 -0.05789 0.00000 -0.05863 1.97187 A38 1.85748 -0.00230 -0.00273 0.00000 -0.00217 1.85532 A39 1.86546 0.00283 0.00933 0.00000 0.00987 1.87533 A40 1.92573 0.01670 0.03059 0.00000 0.02932 1.95506 A41 1.92140 0.00767 0.01742 0.00000 0.01694 1.93833 A42 1.94403 -0.01278 -0.02783 0.00000 -0.02743 1.91660 A43 1.94608 -0.01086 -0.02372 0.00000 -0.02388 1.92220 A44 1.70330 0.01899 0.03780 0.00000 0.03809 1.74139 A45 2.57410 -0.03655 -0.07853 0.00000 -0.07860 2.49550 A46 1.86018 0.01758 0.04604 0.00000 0.04505 1.90523 A47 1.73978 0.00354 0.00820 0.00000 0.00877 1.74855 A48 1.83115 -0.00317 -0.00189 0.00000 -0.00334 1.82782 A49 1.66316 0.00453 0.00183 0.00000 0.00195 1.66511 A50 1.91440 -0.00624 -0.01004 0.00000 -0.01057 1.90383 D1 -1.28622 0.01032 0.01648 0.00000 0.01801 -1.26821 D2 3.14118 0.00073 0.00079 0.00000 0.00273 -3.13927 D3 0.92629 0.00775 0.02630 0.00000 0.02852 0.95481 D4 2.04900 0.00421 -0.00028 0.00000 0.00015 2.04914 D5 0.19321 -0.00538 -0.01597 0.00000 -0.01514 0.17808 D6 -2.02167 0.00164 0.00955 0.00000 0.01065 -2.01103 D7 0.05430 0.00686 0.01227 0.00000 0.01261 0.06691 D8 -2.95445 0.00379 0.00544 0.00000 0.00380 -2.95066 D9 3.01576 0.00929 0.02105 0.00000 0.02325 3.03901 D10 0.00701 0.00621 0.01422 0.00000 0.01443 0.02145 D11 1.11226 -0.01271 -0.02158 0.00000 -0.02231 1.08996 D12 2.95552 -0.01432 -0.02985 0.00000 -0.02625 2.92927 D13 -1.94769 0.00706 0.03458 0.00000 0.03373 -1.91395 D14 3.13422 -0.00293 -0.00715 0.00000 -0.00847 3.12576 D15 -1.30571 -0.00453 -0.01541 0.00000 -0.01241 -1.31812 D16 0.07428 0.01684 0.04901 0.00000 0.04757 0.12185 D17 -1.12221 0.01200 0.03880 0.00000 0.03866 -1.08355 D18 0.72104 0.01039 0.03053 0.00000 0.03472 0.75576 D19 2.10102 0.03176 0.09496 0.00000 0.09470 2.19572 D20 2.87351 0.00640 0.01477 0.00000 0.01551 2.88903 D21 -0.99140 0.00097 -0.00405 0.00000 -0.00265 -0.99405 D22 0.90435 0.00619 0.01322 0.00000 0.01432 0.91867 D23 -1.23955 -0.00396 -0.01423 0.00000 -0.01622 -1.25577 D24 1.17873 -0.00939 -0.03305 0.00000 -0.03439 1.14434 D25 3.07448 -0.00416 -0.01578 0.00000 -0.01742 3.05706 D26 0.64850 0.01303 0.04212 0.00000 0.04232 0.69081 D27 3.06677 0.00759 0.02329 0.00000 0.02415 3.09092 D28 -1.32066 0.01282 0.04057 0.00000 0.04113 -1.27954 D29 0.03767 -0.00742 -0.02395 0.00000 -0.01994 0.01773 D30 1.25768 0.05270 0.16578 0.00000 0.17068 1.42836 D31 -3.09882 0.01536 0.04335 0.00000 0.04611 -3.05271 D32 -1.16969 -0.05670 -0.17234 0.00000 -0.17234 -1.34204 D33 0.05031 0.00342 0.01739 0.00000 0.01828 0.06859 D34 1.97700 -0.03392 -0.10504 0.00000 -0.10629 1.87071 D35 3.14094 -0.01929 -0.05303 0.00000 -0.05329 3.08766 D36 -1.92224 0.04083 0.13670 0.00000 0.13734 -1.78490 D37 0.00445 0.00349 0.01427 0.00000 0.01277 0.01721 D38 -1.06457 0.01949 0.04127 0.00000 0.03744 -1.02713 D39 -3.12885 0.01355 0.04163 0.00000 0.03742 -3.09143 D40 1.14076 -0.01407 -0.04151 0.00000 -0.04131 1.09946 D41 -2.68766 0.01039 0.01140 0.00000 0.01571 -2.67195 D42 1.53125 0.00445 0.01176 0.00000 0.01569 1.54694 D43 -0.48233 -0.02317 -0.07138 0.00000 -0.06304 -0.54536 D44 2.07031 -0.01045 -0.04749 0.00000 -0.04912 2.02119 D45 0.00603 -0.01640 -0.04713 0.00000 -0.04914 -0.04311 D46 -2.00755 -0.04402 -0.13026 0.00000 -0.12786 -2.13541 D47 0.94737 0.01007 0.03258 0.00000 0.03137 0.97874 D48 -2.34216 0.01686 0.04759 0.00000 0.04733 -2.29483 D49 3.13562 -0.00557 -0.01123 0.00000 -0.01331 3.12232 D50 -0.15391 0.00122 0.00378 0.00000 0.00266 -0.15125 D51 -1.13816 -0.00241 -0.01054 0.00000 -0.01146 -1.14962 D52 1.85550 0.00438 0.00447 0.00000 0.00450 1.86000 D53 -1.01950 -0.00687 -0.00769 0.00000 -0.00300 -1.02251 D54 1.10371 -0.00367 -0.00430 0.00000 -0.00098 1.10272 D55 -2.90618 -0.01442 -0.02871 0.00000 -0.02654 -2.93272 D56 0.97724 0.00185 0.00923 0.00000 0.01057 0.98781 D57 3.10045 0.00504 0.01262 0.00000 0.01259 3.11304 D58 -0.90943 -0.00570 -0.01179 0.00000 -0.01296 -0.92240 D59 3.05923 -0.00101 -0.00446 0.00000 -0.00504 3.05419 D60 -1.10074 0.00218 -0.00107 0.00000 -0.00302 -1.10376 D61 1.17256 -0.00857 -0.02548 0.00000 -0.02857 1.14398 D62 2.37449 -0.00895 -0.02284 0.00000 -0.02423 2.35025 D63 -0.08928 -0.00024 -0.00084 0.00000 -0.00031 -0.08958 D64 -1.89933 -0.00408 -0.00833 0.00000 -0.00857 -1.90789 D65 0.04620 -0.00960 -0.02230 0.00000 -0.02171 0.02449 D66 -2.61268 0.01973 0.04218 0.00000 0.04252 -2.57016 D67 1.95694 0.01457 0.03824 0.00000 0.03861 1.99555 D68 2.67190 -0.02870 -0.06373 0.00000 -0.06391 2.60798 D69 0.01302 0.00064 0.00075 0.00000 0.00032 0.01333 D70 -1.70055 -0.00452 -0.00319 0.00000 -0.00359 -1.70414 D71 -1.86336 -0.02172 -0.05567 0.00000 -0.05518 -1.91854 D72 1.76094 0.00761 0.00881 0.00000 0.00905 1.76999 D73 0.04738 0.00245 0.00486 0.00000 0.00514 0.05252 D74 2.24537 -0.00504 -0.01258 0.00000 -0.01298 2.23239 D75 -1.98487 0.00407 0.01071 0.00000 0.01049 -1.97438 D76 0.13395 0.00234 0.00529 0.00000 0.00499 0.13894 D77 -0.11585 -0.00380 -0.00826 0.00000 -0.00834 -0.12420 D78 -2.17482 -0.00360 -0.00728 0.00000 -0.00665 -2.18146 D79 1.95436 0.00368 0.00840 0.00000 0.00748 1.96183 D80 -2.05694 -0.00460 -0.00467 0.00000 -0.00439 -2.06133 D81 0.05719 0.00185 0.00428 0.00000 0.00467 0.06186 D82 1.90977 0.00004 0.00391 0.00000 0.00295 1.91272 Item Value Threshold Converged? Maximum Force 0.108396 0.000450 NO RMS Force 0.023333 0.000300 NO Maximum Displacement 0.531089 0.001800 NO RMS Displacement 0.097762 0.001200 NO Predicted change in Energy=-1.386054D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719540 0.814135 0.591114 2 6 0 0.686995 1.256585 0.893294 3 6 0 1.485442 1.422281 -0.582814 4 6 0 0.595094 2.541877 -1.160399 5 6 0 -0.657575 3.101223 -0.174974 6 6 0 -1.475661 1.800664 0.064412 7 1 0 -1.153015 -0.127826 0.906990 8 1 0 1.307852 0.431938 1.327502 9 1 0 2.182327 1.912874 0.151264 10 1 0 1.062005 3.417617 -0.658521 11 1 0 -1.318873 3.872403 -0.626276 12 1 0 -2.545638 1.687864 -0.040858 13 6 0 0.692257 2.494429 1.796776 14 8 0 1.834054 3.144605 2.617147 15 6 0 1.882874 4.546718 2.477293 16 6 0 -0.155521 3.765084 1.148059 17 1 0 1.889189 4.961129 3.503180 18 1 0 2.820599 4.794718 1.942007 19 8 0 0.742100 5.059471 1.747899 20 1 0 0.894875 2.744852 -2.179155 21 1 0 2.215246 1.095389 -1.293131 22 1 0 0.060720 2.216537 2.645231 23 1 0 -0.997835 3.905566 1.818132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505130 0.000000 3 C 2.570971 1.686376 0.000000 4 C 2.789472 2.424474 1.542667 0.000000 5 C 2.412779 2.520269 2.752763 1.689115 0.000000 6 C 1.349953 2.379106 3.054538 2.517456 1.555000 7 H 1.083959 2.302698 3.403498 3.802275 3.441346 8 H 2.190585 1.119841 2.159079 3.339090 3.639426 9 H 3.133932 1.793695 1.124811 2.153001 3.095747 10 H 3.393172 2.686787 2.041176 1.112119 1.814078 11 H 3.345780 3.629752 3.724133 2.391412 1.111623 12 H 2.120714 3.392427 4.076010 3.441933 2.362277 13 C 2.504033 1.532504 2.727837 2.959152 2.465369 14 O 4.007087 2.802148 3.650710 4.020965 3.742464 15 C 4.925689 3.842416 4.391391 4.348629 3.946879 16 C 3.055554 2.658440 3.343263 2.718204 1.563069 17 H 5.699400 4.688328 5.420498 5.410769 4.845004 18 H 5.495684 4.262681 4.419355 4.433181 4.409901 19 O 4.636531 3.898118 4.383370 3.849427 3.080789 20 H 3.742779 3.420247 2.155521 1.081171 2.560047 21 H 3.498922 2.672450 1.069590 2.175969 3.677873 22 H 2.606710 2.093564 3.616759 3.856711 3.041738 23 H 3.337659 3.272779 4.254164 3.642625 2.176055 6 7 8 9 10 6 C 0.000000 7 H 2.129110 0.000000 8 H 3.349142 2.558522 0.000000 9 H 3.660738 3.982472 2.083606 0.000000 10 H 3.094659 4.464001 3.594303 2.043313 0.000000 11 H 2.189460 4.287219 4.749077 4.086896 2.424138 12 H 1.081045 2.476802 4.277751 4.737213 4.048289 13 C 2.860465 3.327608 2.202964 2.294826 2.649052 14 O 4.390540 4.749318 3.049367 2.778315 3.376478 15 C 4.964127 5.790841 4.310927 3.526644 3.432496 16 C 2.603076 4.025898 3.644657 3.144807 2.206090 17 H 5.756376 6.472455 5.058172 4.540168 4.515132 18 H 5.563054 6.410328 4.658312 3.452416 3.428091 19 O 4.286305 5.586290 4.680905 3.811111 2.930679 20 H 3.397723 4.687261 4.220991 2.789367 1.671189 21 H 3.995388 4.204993 2.851534 1.660013 2.669352 22 H 3.032167 3.160803 2.544906 3.288358 3.655125 23 H 2.781090 4.137936 4.197977 4.106422 3.258043 11 12 13 14 15 11 H 0.000000 12 H 2.572912 0.000000 13 C 3.437243 3.809385 0.000000 14 O 4.581532 5.326236 1.549012 0.000000 15 C 4.509770 5.841734 2.468311 1.409916 0.000000 16 C 2.124423 3.382459 1.659555 2.549828 2.555947 17 H 5.341291 6.553027 3.229406 2.021844 1.106444 18 H 4.958021 6.510053 3.137237 2.037635 1.107864 19 O 3.360573 5.037520 2.565991 2.369529 1.447859 20 H 2.929758 4.186486 3.988959 4.903710 5.089732 21 H 4.543841 4.958350 3.718110 4.431126 5.122328 22 H 3.917643 3.779904 1.093589 2.001702 2.962801 23 H 2.465623 3.281729 2.201857 3.039257 3.023913 16 17 18 19 20 16 C 0.000000 17 H 3.340352 0.000000 18 H 3.247736 1.825507 0.000000 19 O 1.685517 2.099165 2.104265 0.000000 20 H 3.635183 6.179763 4.989423 4.560982 0.000000 21 H 4.325184 6.168862 4.951526 5.208836 2.291101 22 H 2.164781 3.407661 3.841675 3.058063 4.924391 23 H 1.085462 3.505496 3.922547 2.088971 4.572517 21 22 23 21 H 0.000000 22 H 4.627056 0.000000 23 H 5.282135 2.158112 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005980 -0.255612 -1.142547 2 6 0 0.941493 -1.093877 -0.487110 3 6 0 1.399967 -1.313965 1.120754 4 6 0 1.362807 0.170718 1.538074 5 6 0 0.900874 1.281968 0.352810 6 6 0 1.972339 1.034539 -0.746629 7 1 0 2.629412 -0.581467 -1.967240 8 1 0 0.977936 -2.162750 -0.819111 9 1 0 0.332603 -1.668191 1.099318 10 1 0 0.271579 0.276011 1.725003 11 1 0 0.927722 2.350862 0.656868 12 1 0 2.554771 1.789739 -1.255651 13 6 0 -0.448902 -0.488052 -0.706990 14 8 0 -1.860589 -1.093329 -0.506447 15 6 0 -2.743709 -0.220840 0.161928 16 6 0 -0.562420 1.073042 -0.155427 17 1 0 -3.652303 -0.157382 -0.466282 18 1 0 -2.972259 -0.670854 1.148141 19 8 0 -2.174429 1.098946 0.336227 20 1 0 1.723083 0.264021 2.553173 21 1 0 1.752855 -1.936426 1.915761 22 1 0 -0.517612 -0.346487 -1.789198 23 1 0 -0.718221 1.670470 -1.048194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9582952 0.9313460 0.8679318 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1002217968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999560 -0.021749 -0.019134 -0.006413 Ang= -3.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144349743352 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0039 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 -0.009963629 0.023427815 0.010717238 2 6 0.038781625 -0.066692864 -0.030562213 3 6 -0.038708043 0.069753092 0.064555561 4 6 0.017004348 0.049572835 0.052449837 5 6 -0.015773404 -0.012010300 -0.049795940 6 6 0.023532205 0.014323500 0.022823147 7 1 0.011052284 -0.003274075 -0.003923878 8 1 -0.005926310 0.001230465 0.008405750 9 1 0.034056268 0.014374276 -0.019695138 10 1 0.034121538 0.020402943 -0.017354715 11 1 0.006988612 -0.004863859 -0.012790326 12 1 0.003284585 0.009996824 -0.011156741 13 6 -0.017790291 0.065900770 0.019844661 14 8 -0.031363266 -0.048568215 -0.039915804 15 6 -0.008186338 0.009163712 -0.019293349 16 6 0.058193914 -0.041658051 0.062357096 17 1 -0.006141691 0.001056931 -0.002367947 18 1 -0.004446131 0.001390453 -0.003430354 19 8 -0.028643935 -0.066065149 -0.040471528 20 1 -0.034404267 -0.005298072 -0.009266100 21 1 -0.016049331 -0.038740318 0.002681947 22 1 -0.002306646 -0.007091841 0.015232356 23 1 -0.007312097 0.013669130 0.000956439 ------------------------------------------------------------------- Cartesian Forces: Max 0.069753092 RMS 0.030026272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090632787 RMS 0.015629760 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.678 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.13530. Iteration 1 RMS(Cart)= 0.10815923 RMS(Int)= 0.00934536 Iteration 2 RMS(Cart)= 0.00898983 RMS(Int)= 0.00377889 Iteration 3 RMS(Cart)= 0.00014809 RMS(Int)= 0.00377669 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00377669 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00377669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84428 -0.01365 -0.06164 0.00000 -0.06188 2.78240 R2 2.55104 0.00046 -0.06443 0.00000 -0.06493 2.48611 R3 2.04839 -0.00272 -0.02239 0.00000 -0.02239 2.02600 R4 3.18679 -0.02770 0.17195 0.00000 0.17156 3.35835 R5 2.11619 -0.00093 0.02887 0.00000 0.02887 2.14506 R6 2.89601 -0.01862 0.03109 0.00000 0.02617 2.92218 R7 2.91522 0.00331 0.06261 0.00000 0.06655 2.98177 R8 2.12559 0.01452 0.07839 0.00000 0.07839 2.20398 R9 2.02123 -0.00089 -0.00059 0.00000 -0.00059 2.02065 R10 3.19196 -0.03936 0.18475 0.00000 0.18721 3.37917 R11 2.10160 0.02256 0.06024 0.00000 0.06024 2.16184 R12 2.04312 -0.00180 0.01598 0.00000 0.01598 2.05910 R13 2.93852 -0.02649 -0.09444 0.00000 -0.09454 2.84399 R14 2.10066 -0.00234 0.01697 0.00000 0.01697 2.11763 R15 2.95377 -0.02370 0.06234 0.00000 0.06530 3.01907 R16 2.04288 -0.00321 -0.02654 0.00000 -0.02654 2.01633 R17 2.92721 -0.06945 -0.21592 0.00000 -0.21562 2.71159 R18 3.13610 -0.03385 -0.09131 0.00000 -0.09318 3.04293 R19 2.06658 0.01495 0.03374 0.00000 0.03374 2.10032 R20 2.66436 0.00843 -0.01992 0.00000 -0.02145 2.64290 R21 2.09088 -0.00183 -0.01977 0.00000 -0.01977 2.07110 R22 2.09356 -0.00179 -0.01774 0.00000 -0.01774 2.07582 R23 2.73606 -0.02145 -0.11054 0.00000 -0.11202 2.62403 R24 3.18517 -0.09063 -0.25353 0.00000 -0.25295 2.93222 R25 2.05123 0.00803 0.02211 0.00000 0.02211 2.07334 A1 1.96809 -0.00344 0.01844 0.00000 0.01830 1.98639 A2 2.17809 -0.00802 -0.03757 0.00000 -0.03782 2.14027 A3 2.12323 0.01240 0.02193 0.00000 0.02242 2.14565 A4 1.87088 0.00580 -0.01665 0.00000 -0.01631 1.85457 A5 1.96002 0.00241 0.01241 0.00000 0.01196 1.97198 A6 1.93800 -0.00787 -0.07626 0.00000 -0.07324 1.86477 A7 1.72061 0.01022 0.01739 0.00000 0.01705 1.73765 A8 2.02089 -0.01421 0.06106 0.00000 0.05770 2.07859 A9 1.94369 0.00561 0.01648 0.00000 0.01240 1.95609 A10 1.69690 0.01833 0.05412 0.00000 0.05468 1.75158 A11 1.33352 0.02097 0.15139 0.00000 0.15659 1.49011 A12 2.63484 -0.03482 -0.06119 0.00000 -0.06305 2.57180 A13 1.86020 -0.00059 0.00822 0.00000 -0.00750 1.85270 A14 1.94654 0.01516 0.00327 0.00000 0.00167 1.94821 A15 1.71527 -0.01808 -0.12090 0.00000 -0.11456 1.60071 A16 2.03748 -0.01379 -0.10221 0.00000 -0.10111 1.93637 A17 1.73171 -0.00623 -0.11857 0.00000 -0.09306 1.63865 A18 1.90606 0.02925 0.07970 0.00000 0.07593 1.98198 A19 1.35648 0.02866 0.24892 0.00000 0.24489 1.60137 A20 2.33669 -0.01694 0.01917 0.00000 0.01552 2.35221 A21 1.73248 -0.01328 -0.11009 0.00000 -0.11067 1.62182 A22 1.77523 0.01801 0.03456 0.00000 0.03689 1.81212 A23 2.01979 -0.01178 -0.06260 0.00000 -0.06491 1.95488 A24 1.97822 -0.00739 0.07197 0.00000 0.07376 2.05198 A25 1.90684 -0.00028 0.00585 0.00000 0.00816 1.91500 A26 1.97566 -0.01941 -0.12336 0.00000 -0.11956 1.85610 A27 1.81324 0.01851 0.05794 0.00000 0.05508 1.86832 A28 1.95692 0.00861 0.04304 0.00000 0.04237 1.99930 A29 2.11311 0.00850 0.01414 0.00000 0.01467 2.12778 A30 2.20557 -0.01634 -0.05530 0.00000 -0.05513 2.15043 A31 2.28338 -0.02399 -0.05384 0.00000 -0.05343 2.22995 A32 1.96734 -0.00102 -0.00291 0.00000 -0.00843 1.95891 A33 1.82364 0.00737 0.03284 0.00000 0.03490 1.85855 A34 1.83610 0.01608 0.03431 0.00000 0.03761 1.87371 A35 1.69254 0.00592 0.00031 0.00000 0.00003 1.69257 A36 1.77504 0.00161 0.00265 0.00000 0.00286 1.77790 A37 1.97187 -0.02409 -0.06657 0.00000 -0.06778 1.90408 A38 1.85532 0.00107 -0.00246 0.00000 -0.00146 1.85386 A39 1.87533 0.00332 0.01120 0.00000 0.01204 1.88738 A40 1.95506 0.00281 0.03329 0.00000 0.03088 1.98593 A41 1.93833 0.00428 0.01923 0.00000 0.01846 1.95679 A42 1.91660 -0.00609 -0.03114 0.00000 -0.03037 1.88623 A43 1.92220 -0.00485 -0.02711 0.00000 -0.02724 1.89496 A44 1.74139 0.01656 0.04324 0.00000 0.04329 1.78467 A45 2.49550 -0.03375 -0.08923 0.00000 -0.08906 2.40644 A46 1.90523 0.00987 0.05115 0.00000 0.04934 1.95457 A47 1.74855 0.00537 0.00996 0.00000 0.01102 1.75957 A48 1.82782 -0.00102 -0.00379 0.00000 -0.00588 1.82194 A49 1.66511 0.00845 0.00221 0.00000 0.00247 1.66759 A50 1.90383 -0.00043 -0.01199 0.00000 -0.01272 1.89111 D1 -1.26821 0.01889 0.02045 0.00000 0.02268 -1.24552 D2 -3.13927 0.00279 0.00310 0.00000 0.00604 -3.13324 D3 0.95481 -0.00036 0.03238 0.00000 0.03602 0.99083 D4 2.04914 0.01160 0.00016 0.00000 0.00070 2.04984 D5 0.17808 -0.00450 -0.01718 0.00000 -0.01595 0.16213 D6 -2.01103 -0.00765 0.01209 0.00000 0.01403 -1.99699 D7 0.06691 0.00371 0.01432 0.00000 0.01463 0.08154 D8 -2.95066 -0.00125 0.00431 0.00000 0.00146 -2.94919 D9 3.03901 0.00847 0.02639 0.00000 0.02981 3.06883 D10 0.02145 0.00352 0.01639 0.00000 0.01665 0.03809 D11 1.08996 -0.00856 -0.02532 0.00000 -0.02719 1.06277 D12 2.92927 -0.01176 -0.02980 0.00000 -0.02341 2.90585 D13 -1.91395 0.00550 0.03830 0.00000 0.03677 -1.87718 D14 3.12576 0.00027 -0.00961 0.00000 -0.01237 3.11339 D15 -1.31812 -0.00293 -0.01409 0.00000 -0.00860 -1.32671 D16 0.12185 0.01433 0.05401 0.00000 0.05159 0.17344 D17 -1.08355 0.00722 0.04389 0.00000 0.04301 -1.04054 D18 0.75576 0.00402 0.03941 0.00000 0.04679 0.80255 D19 2.19572 0.02129 0.10751 0.00000 0.10698 2.30270 D20 2.88903 0.00891 0.01761 0.00000 0.01870 2.90772 D21 -0.99405 0.00256 -0.00301 0.00000 -0.00040 -0.99445 D22 0.91867 0.00796 0.01626 0.00000 0.01810 0.93678 D23 -1.25577 -0.00056 -0.01842 0.00000 -0.02155 -1.27732 D24 1.14434 -0.00692 -0.03904 0.00000 -0.04065 1.10368 D25 3.05706 -0.00151 -0.01977 0.00000 -0.02215 3.03491 D26 0.69081 0.00748 0.04804 0.00000 0.04802 0.73883 D27 3.09092 0.00113 0.02742 0.00000 0.02892 3.11984 D28 -1.27954 0.00653 0.04669 0.00000 0.04743 -1.23211 D29 0.01773 -0.00344 -0.02264 0.00000 -0.01648 0.00125 D30 1.42836 0.02458 0.19377 0.00000 0.20255 1.63090 D31 -3.05271 0.01494 0.05235 0.00000 0.05673 -2.99598 D32 -1.34204 -0.03041 -0.19566 0.00000 -0.19515 -1.53718 D33 0.06859 -0.00240 0.02075 0.00000 0.02388 0.09247 D34 1.87071 -0.01204 -0.12067 0.00000 -0.12193 1.74877 D35 3.08766 -0.01566 -0.06050 0.00000 -0.06130 3.02635 D36 -1.78490 0.01236 0.15592 0.00000 0.15773 -1.62718 D37 0.01721 0.00272 0.01449 0.00000 0.01191 0.02912 D38 -1.02713 0.01313 0.04250 0.00000 0.03601 -0.99112 D39 -3.09143 0.00744 0.04248 0.00000 0.03535 -3.05608 D40 1.09946 -0.00254 -0.04689 0.00000 -0.04687 1.05259 D41 -2.67195 0.00370 0.01783 0.00000 0.02559 -2.64636 D42 1.54694 -0.00199 0.01781 0.00000 0.02492 1.57186 D43 -0.54536 -0.01198 -0.07157 0.00000 -0.05729 -0.60265 D44 2.02119 -0.00851 -0.05577 0.00000 -0.05755 1.96363 D45 -0.04311 -0.01420 -0.05579 0.00000 -0.05822 -0.10133 D46 -2.13541 -0.02418 -0.14516 0.00000 -0.14043 -2.27584 D47 0.97874 -0.00363 0.03561 0.00000 0.03324 1.01197 D48 -2.29483 0.00392 0.05374 0.00000 0.05273 -2.24210 D49 3.12232 -0.00754 -0.01511 0.00000 -0.01806 3.10425 D50 -0.15125 0.00002 0.00301 0.00000 0.00143 -0.14982 D51 -1.14962 0.00376 -0.01301 0.00000 -0.01438 -1.16400 D52 1.86000 0.01131 0.00511 0.00000 0.00511 1.86511 D53 -1.02251 -0.00377 -0.00341 0.00000 0.00461 -1.01790 D54 1.10272 -0.00025 -0.00112 0.00000 0.00467 1.10739 D55 -2.93272 -0.01276 -0.03013 0.00000 -0.02634 -2.95906 D56 0.98781 0.00116 0.01200 0.00000 0.01413 1.00194 D57 3.11304 0.00468 0.01429 0.00000 0.01419 3.12723 D58 -0.92240 -0.00784 -0.01472 0.00000 -0.01683 -0.93922 D59 3.05419 0.00236 -0.00572 0.00000 -0.00599 3.04820 D60 -1.10376 0.00587 -0.00343 0.00000 -0.00593 -1.10969 D61 1.14398 -0.00664 -0.03244 0.00000 -0.03694 1.10704 D62 2.35025 -0.01028 -0.02751 0.00000 -0.03003 2.32022 D63 -0.08958 -0.00036 -0.00035 0.00000 0.00041 -0.08917 D64 -1.90789 -0.00704 -0.00972 0.00000 -0.01022 -1.91811 D65 0.02449 -0.00586 -0.02465 0.00000 -0.02323 0.00126 D66 -2.57016 0.02066 0.04827 0.00000 0.04919 -2.52097 D67 1.99555 0.01038 0.04383 0.00000 0.04471 2.04026 D68 2.60798 -0.02586 -0.07256 0.00000 -0.07277 2.53522 D69 0.01333 0.00066 0.00036 0.00000 -0.00034 0.01299 D70 -1.70414 -0.00962 -0.00408 0.00000 -0.00483 -1.70897 D71 -1.91854 -0.01481 -0.06265 0.00000 -0.06164 -1.98019 D72 1.76999 0.01171 0.01027 0.00000 0.01078 1.78077 D73 0.05252 0.00144 0.00583 0.00000 0.00630 0.05881 D74 2.23239 -0.00442 -0.01474 0.00000 -0.01545 2.21694 D75 -1.97438 0.00282 0.01191 0.00000 0.01165 -1.96273 D76 0.13894 0.00073 0.00567 0.00000 0.00510 0.14403 D77 -0.12420 -0.00211 -0.00947 0.00000 -0.00943 -0.13363 D78 -2.18146 -0.00125 -0.00755 0.00000 -0.00648 -2.18794 D79 1.96183 0.00065 0.00849 0.00000 0.00705 1.96888 D80 -2.06133 -0.00531 -0.00499 0.00000 -0.00449 -2.06582 D81 0.06186 0.00128 0.00530 0.00000 0.00581 0.06767 D82 1.91272 0.00285 0.00335 0.00000 0.00199 1.91471 Item Value Threshold Converged? Maximum Force 0.090633 0.000450 NO RMS Force 0.015630 0.000300 NO Maximum Displacement 0.548748 0.001800 NO RMS Displacement 0.112430 0.001200 NO Predicted change in Energy=-3.673883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694232 0.906577 0.672632 2 6 0 0.703158 1.279407 0.948694 3 6 0 1.501467 1.423160 -0.632552 4 6 0 0.641679 2.576627 -1.280625 5 6 0 -0.634275 3.131169 -0.157229 6 6 0 -1.410489 1.879346 0.151598 7 1 0 -1.121698 -0.019254 1.003594 8 1 0 1.310329 0.427723 1.389686 9 1 0 2.360617 1.949689 -0.045291 10 1 0 1.352390 3.405009 -0.937984 11 1 0 -1.310866 3.888406 -0.631112 12 1 0 -2.471448 1.812096 0.060334 13 6 0 0.662127 2.509483 1.884877 14 8 0 1.742980 3.075577 2.640035 15 6 0 1.752052 4.462090 2.457066 16 6 0 -0.171431 3.731684 1.249027 17 1 0 1.747911 4.903275 3.460316 18 1 0 2.656562 4.726641 1.892686 19 8 0 0.645493 4.943587 1.770161 20 1 0 0.863133 2.745609 -2.334043 21 1 0 2.192871 1.005756 -1.333334 22 1 0 0.026379 2.225482 2.751176 23 1 0 -1.016737 3.870993 1.934460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472383 0.000000 3 C 2.606042 1.777161 0.000000 4 C 2.896367 2.580005 1.577885 0.000000 5 C 2.375095 2.537877 2.775720 1.788182 0.000000 6 C 1.315592 2.337262 3.049998 2.597857 1.504973 7 H 1.072113 2.240454 3.411529 3.881463 3.392678 8 H 2.182139 1.135119 2.262051 3.492197 3.671927 9 H 3.306901 2.045593 1.166296 2.207680 3.221460 10 H 3.609004 2.915346 2.010781 1.143997 2.152070 11 H 3.312294 3.654991 3.739874 2.440300 1.120601 12 H 2.086473 3.339321 4.051594 3.474801 2.272112 13 C 2.424573 1.546354 2.867410 3.166281 2.497469 14 O 3.809886 2.677329 3.674049 4.102851 3.671391 15 C 4.670137 3.674893 4.340925 4.331078 3.781593 16 C 2.930321 2.620834 3.415876 2.897317 1.597623 17 H 5.450581 4.531244 5.378058 5.395699 4.679936 18 H 5.225824 4.073123 4.315560 4.330383 4.192528 19 O 4.392822 3.755576 4.347313 3.861322 2.938962 20 H 3.853248 3.598848 2.247535 1.089626 2.670095 21 H 3.516973 2.738938 1.069280 2.208305 3.727380 22 H 2.564982 2.145234 3.777462 4.093571 3.116979 23 H 3.237898 3.262835 4.350033 3.842200 2.251395 6 7 8 9 10 6 C 0.000000 7 H 2.100948 0.000000 8 H 3.323089 2.502721 0.000000 9 H 3.776897 4.135627 2.340650 0.000000 10 H 3.338913 4.649346 3.779425 1.982771 0.000000 11 H 2.158444 4.240030 4.788592 4.193042 2.724110 12 H 1.066998 2.462805 4.240931 4.835177 4.260956 13 C 2.774359 3.217640 2.235867 2.631309 3.040884 14 O 4.191378 4.523527 2.960015 2.976587 3.614319 15 C 4.689075 5.518467 4.196491 3.597819 3.578200 16 C 2.484104 3.877214 3.623749 3.355895 2.685473 17 H 5.483362 6.204953 4.950712 4.624755 4.663291 18 H 5.261120 6.131008 4.532775 3.399235 3.385302 19 O 4.029439 5.323569 4.580371 3.898838 3.193896 20 H 3.478244 4.766953 4.408938 2.848567 1.619618 21 H 3.994044 4.183090 2.920246 1.605678 2.572767 22 H 2.990353 3.067730 2.595018 3.653074 4.093836 23 H 2.701906 4.001444 4.191434 4.360888 3.752445 11 12 13 14 15 11 H 0.000000 12 H 2.477117 0.000000 13 C 3.482001 3.692506 0.000000 14 O 4.548303 5.100259 1.434911 0.000000 15 C 4.387189 5.532156 2.308249 1.398563 0.000000 16 C 2.204041 3.223025 1.610249 2.455677 2.385925 17 H 5.208249 6.238450 3.064503 2.003339 1.095980 18 H 4.776262 6.176453 2.982217 2.029574 1.098476 19 O 3.272134 4.737623 2.436863 2.334656 1.388579 20 H 2.988684 4.209978 4.230301 5.062061 5.166354 21 H 4.591183 4.934406 3.867978 4.502690 5.148563 22 H 3.999177 3.694680 1.111443 1.918784 2.840223 23 H 2.582435 3.141272 2.162118 2.957458 2.879012 16 17 18 19 20 16 C 0.000000 17 H 3.153775 0.000000 18 H 3.066232 1.820525 0.000000 19 O 1.551662 2.018310 2.026444 0.000000 20 H 3.857597 6.246035 5.000611 4.660790 0.000000 21 H 4.437251 6.194169 4.946433 5.247149 2.407637 22 H 2.136405 3.261461 3.729700 2.955299 5.179782 23 H 1.097164 3.322217 3.771870 1.985060 4.797970 21 22 23 21 H 0.000000 22 H 4.781698 0.000000 23 H 5.402744 2.112540 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 1.799721 -0.081644 -1.281762 2 6 0 0.868830 -1.033071 -0.652366 3 6 0 1.532588 -1.387459 0.957645 4 6 0 1.511519 0.054938 1.596992 5 6 0 0.862904 1.256528 0.442403 6 6 0 1.761898 1.124292 -0.757292 7 1 0 2.344012 -0.311414 -2.176401 8 1 0 0.919162 -2.070793 -1.109633 9 1 0 0.488474 -1.856667 1.181065 10 1 0 0.483950 -0.088794 2.078834 11 1 0 0.921467 2.300444 0.845588 12 1 0 2.248382 1.955004 -1.217439 13 6 0 -0.545043 -0.416827 -0.763797 14 8 0 -1.806025 -1.064565 -0.541699 15 6 0 -2.600775 -0.251662 0.272881 16 6 0 -0.628871 1.042235 -0.087769 17 1 0 -3.553097 -0.127044 -0.255063 18 1 0 -2.727207 -0.756358 1.240324 19 8 0 -2.065110 1.009401 0.498570 20 1 0 2.017242 0.111688 2.560480 21 1 0 2.021867 -2.093584 1.594319 22 1 0 -0.702209 -0.180217 -1.838329 23 1 0 -0.869587 1.715056 -0.920317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8938290 0.9675262 0.9212946 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.0773579447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998430 -0.045710 -0.030585 -0.010568 Ang= -6.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.965701004707E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0026 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 0.004909193 -0.019902582 0.018231542 2 6 0.067631712 -0.047464110 -0.040416098 3 6 -0.028102393 0.087028426 0.075200550 4 6 0.030303511 0.040530744 0.089383418 5 6 0.020158464 0.013688001 -0.048412036 6 6 -0.011051814 0.029763723 -0.006135180 7 1 0.004101082 -0.010606877 -0.001144827 8 1 -0.006832131 0.012034765 -0.000309491 9 1 -0.005646577 -0.001352261 -0.014959180 10 1 -0.007376084 0.008460694 -0.007560711 11 1 0.014482347 -0.005198628 -0.005416674 12 1 -0.008344772 0.005445916 -0.011072295 13 6 -0.030565816 0.012056568 -0.004375384 14 8 0.004736067 -0.034919970 -0.017727501 15 6 0.034198803 0.024005270 0.005230509 16 6 0.038139421 -0.032314023 0.016901945 17 1 -0.001106092 0.004008270 0.006648917 18 1 0.005521607 0.001314524 -0.003579552 19 8 -0.048773571 -0.030306857 -0.053572656 20 1 -0.037520146 -0.010964388 0.000308105 21 1 -0.020474135 -0.038631189 0.003929024 22 1 -0.005198016 -0.013809454 0.006926198 23 1 -0.013190660 0.007133435 -0.008078623 ------------------------------------------------------------------- Cartesian Forces: Max 0.089383418 RMS 0.028618824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085438029 RMS 0.015203546 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00432 0.00624 0.00725 0.00730 0.00927 Eigenvalues --- 0.01163 0.01415 0.01788 0.02273 0.02820 Eigenvalues --- 0.03449 0.03804 0.04225 0.04671 0.04923 Eigenvalues --- 0.05335 0.05743 0.05970 0.06087 0.06335 Eigenvalues --- 0.06651 0.06847 0.07248 0.07556 0.08870 Eigenvalues --- 0.09177 0.09518 0.10524 0.11191 0.12320 Eigenvalues --- 0.12585 0.13400 0.14672 0.15232 0.15546 Eigenvalues --- 0.15860 0.16879 0.17333 0.19013 0.19651 Eigenvalues --- 0.22268 0.22831 0.24252 0.25473 0.26669 Eigenvalues --- 0.27469 0.30151 0.30511 0.31106 0.31536 Eigenvalues --- 0.31920 0.33711 0.33720 0.33725 0.33924 Eigenvalues --- 0.36609 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37467 0.40314 0.43699 RFO step: Lambda=-1.15402076D-01 EMin= 4.32430174D-03 Quartic linear search produced a step of -0.08129. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.10873333 RMS(Int)= 0.00508960 Iteration 2 RMS(Cart)= 0.00627879 RMS(Int)= 0.00162962 Iteration 3 RMS(Cart)= 0.00003021 RMS(Int)= 0.00162946 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00162946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78240 0.00890 0.00503 0.02302 0.02827 2.81067 R2 2.48611 0.04424 0.00528 0.06997 0.07491 2.56102 R3 2.02600 0.00717 0.00182 0.01255 0.01437 2.04037 R4 3.35835 -0.07461 -0.01395 -0.17328 -0.18594 3.17241 R5 2.14506 -0.01280 -0.00235 -0.02415 -0.02650 2.11856 R6 2.92218 -0.02575 -0.00213 -0.05149 -0.05265 2.86953 R7 2.98177 -0.01660 -0.00541 -0.04309 -0.04645 2.93532 R8 2.20398 -0.01230 -0.00637 -0.01936 -0.02574 2.17824 R9 2.02065 -0.00073 0.00005 -0.00147 -0.00142 2.01923 R10 3.37917 -0.08544 -0.01522 -0.21387 -0.22905 3.15012 R11 2.16184 -0.00072 -0.00490 0.00347 -0.00142 2.16042 R12 2.05910 -0.00962 -0.00130 -0.01701 -0.01831 2.04078 R13 2.84399 0.00074 0.00768 -0.00854 -0.00139 2.84260 R14 2.11763 -0.00997 -0.00138 -0.01910 -0.02048 2.09715 R15 3.01907 -0.04043 -0.00531 -0.09347 -0.10088 2.91819 R16 2.01633 0.00890 0.00216 0.01556 0.01772 2.03405 R17 2.71159 -0.00501 0.01753 -0.04912 -0.03077 2.68081 R18 3.04293 -0.00401 0.00757 -0.02757 -0.02103 3.02190 R19 2.10032 0.01190 -0.00274 0.02207 0.01932 2.11965 R20 2.64290 0.02953 0.00174 0.04691 0.04844 2.69134 R21 2.07110 0.00770 0.00161 0.01423 0.01584 2.08694 R22 2.07582 0.00670 0.00144 0.01233 0.01377 2.08959 R23 2.62403 0.03076 0.00911 0.05645 0.06472 2.68876 R24 2.93222 -0.04622 0.02056 -0.21150 -0.19143 2.74079 R25 2.07334 0.00602 -0.00180 0.01096 0.00916 2.08250 A1 1.98639 -0.01080 -0.00149 -0.00752 -0.00981 1.97658 A2 2.14027 -0.00075 0.00307 -0.01635 -0.01320 2.12707 A3 2.14565 0.01240 -0.00182 0.02958 0.02784 2.17349 A4 1.85457 0.00483 0.00133 0.00933 0.00768 1.86226 A5 1.97198 -0.00175 -0.00097 0.01463 0.01292 1.98489 A6 1.86477 0.00747 0.00595 -0.00119 0.00458 1.86934 A7 1.73765 0.01354 -0.00139 0.04298 0.04275 1.78040 A8 2.07859 -0.03123 -0.00469 -0.09306 -0.09691 1.98167 A9 1.95609 0.00658 -0.00101 0.02914 0.02752 1.98361 A10 1.75158 0.01802 -0.00445 0.06233 0.05971 1.81130 A11 1.49011 0.00567 -0.01273 0.05269 0.04272 1.53284 A12 2.57180 -0.03638 0.00513 -0.12764 -0.12283 2.44896 A13 1.85270 -0.00481 0.00061 -0.01798 -0.01766 1.83504 A14 1.94821 0.01680 -0.00014 0.05344 0.04886 1.99707 A15 1.60071 -0.00205 0.00931 -0.00724 0.00745 1.60816 A16 1.93637 0.00608 0.00822 0.00980 0.01830 1.95467 A17 1.63865 0.00912 0.00756 0.04742 0.05239 1.69104 A18 1.98198 0.01827 -0.00617 0.06392 0.05385 2.03583 A19 1.60137 0.00279 -0.01991 0.03935 0.02142 1.62279 A20 2.35221 -0.02656 -0.00126 -0.09007 -0.09253 2.25968 A21 1.62182 0.00202 0.00900 0.01148 0.02030 1.64212 A22 1.81212 0.01086 -0.00300 0.03738 0.03250 1.84462 A23 1.95488 -0.00042 0.00528 -0.02094 -0.01430 1.94058 A24 2.05198 -0.02463 -0.00600 -0.07852 -0.08382 1.96816 A25 1.91500 -0.00357 -0.00066 0.00660 0.00559 1.92058 A26 1.85610 0.00333 0.00972 -0.00706 0.00326 1.85936 A27 1.86832 0.01475 -0.00448 0.06460 0.05844 1.92676 A28 1.99930 -0.00087 -0.00344 0.01184 0.00696 2.00626 A29 2.12778 0.00993 -0.00119 0.02837 0.02776 2.15554 A30 2.15043 -0.00850 0.00448 -0.03698 -0.03205 2.11839 A31 2.22995 -0.02000 0.00434 -0.07123 -0.06738 2.16258 A32 1.95891 0.00141 0.00069 0.00450 0.00492 1.96383 A33 1.85855 0.00166 -0.00284 0.00933 0.00689 1.86543 A34 1.87371 0.00889 -0.00306 0.01310 0.00769 1.88140 A35 1.69257 0.01017 0.00000 0.04715 0.04708 1.73965 A36 1.77790 0.00379 -0.00023 0.02666 0.02647 1.80437 A37 1.90408 -0.00923 0.00551 -0.03142 -0.02401 1.88008 A38 1.85386 0.00535 0.00012 0.01219 0.01240 1.86625 A39 1.88738 0.00396 -0.00098 0.01132 0.01024 1.89762 A40 1.98593 -0.01677 -0.00251 -0.03857 -0.04151 1.94443 A41 1.95679 0.00019 -0.00150 0.00700 0.00540 1.96219 A42 1.88623 0.00321 0.00247 0.00061 0.00328 1.88951 A43 1.89496 0.00380 0.00221 0.00719 0.00935 1.90431 A44 1.78467 0.01287 -0.00352 0.04902 0.04592 1.83059 A45 2.40644 -0.02990 0.00724 -0.12041 -0.11492 2.29152 A46 1.95457 0.00147 -0.00401 0.00392 -0.00168 1.95289 A47 1.75957 0.00696 -0.00090 0.03136 0.03256 1.79213 A48 1.82194 0.00263 0.00048 0.02324 0.02330 1.84524 A49 1.66759 0.01232 -0.00020 0.04425 0.04194 1.70953 A50 1.89111 0.01013 0.00103 0.02490 0.02475 1.91587 D1 -1.24552 0.02187 -0.00184 0.08523 0.08324 -1.16228 D2 -3.13324 0.00413 -0.00049 0.02318 0.02207 -3.11117 D3 0.99083 -0.00837 -0.00293 -0.02228 -0.02534 0.96549 D4 2.04984 0.01484 -0.00006 0.04231 0.04242 2.09226 D5 0.16213 -0.00290 0.00130 -0.01975 -0.01875 0.14338 D6 -1.99699 -0.01540 -0.00114 -0.06521 -0.06616 -2.06315 D7 0.08154 -0.00010 -0.00119 -0.00449 -0.00592 0.07561 D8 -2.94919 -0.00493 -0.00012 -0.03341 -0.03448 -2.98367 D9 3.06883 0.00563 -0.00242 0.03398 0.03193 3.10076 D10 0.03809 0.00080 -0.00135 0.00506 0.00338 0.04147 D11 1.06277 -0.00163 0.00221 -0.02620 -0.02455 1.03822 D12 2.90585 -0.00617 0.00190 -0.03773 -0.03402 2.87183 D13 -1.87718 0.00587 -0.00299 0.05596 0.04940 -1.82778 D14 3.11339 0.00374 0.00101 0.01093 0.01151 3.12489 D15 -1.32671 -0.00080 0.00070 -0.00060 0.00203 -1.32468 D16 0.17344 0.01124 -0.00419 0.09308 0.08545 0.25889 D17 -1.04054 0.00533 -0.00350 0.02977 0.02358 -1.01696 D18 0.80255 0.00079 -0.00380 0.01824 0.01410 0.81665 D19 2.30270 0.01283 -0.00870 0.11192 0.09752 2.40022 D20 2.90772 0.01115 -0.00152 0.08586 0.08239 2.99011 D21 -0.99445 0.00202 0.00003 0.01739 0.01629 -0.97816 D22 0.93678 0.00806 -0.00147 0.05604 0.05396 0.99074 D23 -1.27732 0.00264 0.00175 0.03452 0.03532 -1.24201 D24 1.10368 -0.00649 0.00330 -0.03395 -0.03078 1.07291 D25 3.03491 -0.00045 0.00180 0.00470 0.00689 3.04181 D26 0.73883 0.00391 -0.00390 0.04959 0.04399 0.78282 D27 3.11984 -0.00522 -0.00235 -0.01888 -0.02211 3.09774 D28 -1.23211 0.00082 -0.00386 0.01977 0.01556 -1.21655 D29 0.00125 -0.00147 0.00134 -0.01395 -0.01360 -0.01235 D30 1.63090 0.00561 -0.01646 0.04759 0.03300 1.66391 D31 -2.99598 0.01379 -0.00461 0.08795 0.08891 -2.90707 D32 -1.53718 -0.01173 0.01586 -0.08413 -0.07185 -1.60903 D33 0.09247 -0.00465 -0.00194 -0.02259 -0.02524 0.06723 D34 1.74877 0.00353 0.00991 0.01777 0.03066 1.77944 D35 3.02635 -0.01319 0.00498 -0.08677 -0.08913 2.93722 D36 -1.62718 -0.00611 -0.01282 -0.02523 -0.04253 -1.66970 D37 0.02912 0.00207 -0.00097 0.01513 0.01338 0.04250 D38 -0.99112 0.00466 -0.00293 0.03784 0.03460 -0.95652 D39 -3.05608 0.00268 -0.00287 0.01830 0.01594 -3.04014 D40 1.05259 0.00318 0.00381 0.01294 0.01556 1.06815 D41 -2.64636 -0.00658 -0.00208 -0.02886 -0.03210 -2.67846 D42 1.57186 -0.00856 -0.00203 -0.04839 -0.05076 1.52111 D43 -0.60265 -0.00806 0.00466 -0.05375 -0.05114 -0.65379 D44 1.96363 -0.00870 0.00468 -0.07251 -0.06542 1.89821 D45 -0.10133 -0.01068 0.00473 -0.09205 -0.08408 -0.18541 D46 -2.27584 -0.01018 0.01142 -0.09740 -0.08446 -2.36030 D47 1.01197 -0.01167 -0.00270 -0.03464 -0.03765 0.97432 D48 -2.24210 -0.00544 -0.00429 -0.00056 -0.00555 -2.24765 D49 3.10425 -0.00788 0.00147 -0.03516 -0.03316 3.07110 D50 -0.14982 -0.00165 -0.00012 -0.00109 -0.00106 -0.15088 D51 -1.16400 0.00943 0.00117 0.04004 0.04083 -1.12318 D52 1.86511 0.01565 -0.00042 0.07412 0.07292 1.93804 D53 -1.01790 -0.00042 -0.00037 -0.00956 -0.00944 -1.02734 D54 1.10739 0.00221 -0.00038 0.00286 0.00153 1.10892 D55 -2.95906 -0.01067 0.00214 -0.06310 -0.06046 -3.01953 D56 1.00194 0.00153 -0.00115 -0.01260 -0.01344 0.98850 D57 3.12723 0.00416 -0.00115 -0.00019 -0.00247 3.12476 D58 -0.93922 -0.00872 0.00137 -0.06615 -0.06446 -1.00368 D59 3.04820 0.00625 0.00049 0.02302 0.02520 3.07341 D60 -1.10969 0.00888 0.00048 0.03544 0.03617 -1.07352 D61 1.10704 -0.00400 0.00300 -0.03052 -0.02582 1.08122 D62 2.32022 -0.01153 0.00244 -0.06823 -0.06406 2.25616 D63 -0.08917 -0.00092 -0.00003 -0.00153 -0.00144 -0.09061 D64 -1.91811 -0.01045 0.00083 -0.04951 -0.04936 -1.96748 D65 0.00126 -0.00317 0.00189 -0.00374 -0.00136 -0.00010 D66 -2.52097 0.02019 -0.00400 0.08999 0.08717 -2.43380 D67 2.04026 0.00454 -0.00363 0.02871 0.02614 2.06639 D68 2.53522 -0.02255 0.00592 -0.09500 -0.08987 2.44534 D69 0.01299 0.00082 0.00003 -0.00127 -0.00134 0.01165 D70 -1.70897 -0.01484 0.00039 -0.06255 -0.06238 -1.77135 D71 -1.98019 -0.00770 0.00501 -0.03067 -0.02612 -2.00631 D72 1.78077 0.01567 -0.00088 0.06305 0.06241 1.84318 D73 0.05881 0.00001 -0.00051 0.00178 0.00137 0.06019 D74 2.21694 -0.00367 0.00126 -0.01425 -0.01323 2.20372 D75 -1.96273 0.00161 -0.00095 0.00674 0.00585 -1.95688 D76 0.14403 -0.00156 -0.00041 -0.00094 -0.00170 0.14234 D77 -0.13363 0.00045 0.00077 -0.00482 -0.00369 -0.13732 D78 -2.18794 0.00170 0.00053 0.00272 0.00329 -2.18465 D79 1.96888 -0.00271 -0.00057 -0.01037 -0.01092 1.95796 D80 -2.06582 -0.00465 0.00036 -0.01388 -0.01227 -2.07809 D81 0.06767 0.00025 -0.00047 0.00569 0.00513 0.07280 D82 1.91471 0.00683 -0.00016 0.04449 0.04608 1.96079 Item Value Threshold Converged? Maximum Force 0.085438 0.000450 NO RMS Force 0.015204 0.000300 NO Maximum Displacement 0.461398 0.001800 NO RMS Displacement 0.109539 0.001200 NO Predicted change in Energy=-8.269291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698516 0.865869 0.658815 2 6 0 0.703570 1.240682 0.984180 3 6 0 1.476707 1.531491 -0.477307 4 6 0 0.649945 2.684114 -1.110303 5 6 0 -0.628276 3.140180 -0.142340 6 6 0 -1.411814 1.882399 0.116105 7 1 0 -1.112840 -0.090715 0.940020 8 1 0 1.309992 0.396886 1.405031 9 1 0 2.313351 2.053607 0.119423 10 1 0 1.310291 3.543029 -0.745315 11 1 0 -1.269227 3.889747 -0.651171 12 1 0 -2.474220 1.839617 -0.051358 13 6 0 0.641772 2.457616 1.890306 14 8 0 1.767471 3.005430 2.557539 15 6 0 1.796757 4.402552 2.282711 16 6 0 -0.175305 3.666950 1.236790 17 1 0 1.840586 4.921045 3.256804 18 1 0 2.675785 4.621245 1.648525 19 8 0 0.617993 4.823576 1.606178 20 1 0 0.827011 2.889730 -2.155594 21 1 0 2.179392 1.075721 -1.140830 22 1 0 0.017517 2.171882 2.777325 23 1 0 -1.029973 3.847482 1.908638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487343 0.000000 3 C 2.542719 1.678766 0.000000 4 C 2.873002 2.544254 1.553306 0.000000 5 C 2.412317 2.578944 2.670400 1.666973 0.000000 6 C 1.355235 2.374911 2.969651 2.529362 1.504240 7 H 1.079720 2.252534 3.368400 3.874392 3.441655 8 H 2.193374 1.121096 2.204159 3.463232 3.698230 9 H 3.282226 2.000012 1.152677 2.162564 3.146796 10 H 3.629610 2.942798 2.036126 1.143245 2.069760 11 H 3.344489 3.685627 3.623776 2.312482 1.109764 12 H 2.146079 3.395498 3.985749 3.405135 2.259923 13 C 2.417974 1.518490 2.675895 3.009157 2.492101 14 O 3.776766 2.592620 3.386344 3.847749 3.612078 15 C 4.622937 3.588686 3.995388 3.972500 3.654482 16 C 2.907552 2.592877 3.198040 2.675043 1.544238 17 H 5.444358 4.472437 5.056191 5.049070 4.562997 18 H 5.144733 3.969785 3.937452 3.932892 4.039501 19 O 4.277164 3.637490 3.989502 3.457975 2.728429 20 H 3.787366 3.548630 2.254677 1.079937 2.496753 21 H 3.400751 2.592476 1.068529 2.219699 3.625185 22 H 2.589683 2.133816 3.623806 3.971902 3.143103 23 H 3.249914 3.264231 4.164132 3.645485 2.206388 6 7 8 9 10 6 C 0.000000 7 H 2.159028 0.000000 8 H 3.358021 2.514777 0.000000 9 H 3.729098 4.124352 2.324702 0.000000 10 H 3.302966 4.681454 3.810800 1.993057 0.000000 11 H 2.153714 4.289571 4.804208 4.098791 2.604417 12 H 1.076374 2.561712 4.303813 4.795393 4.207815 13 C 2.774144 3.236618 2.220049 2.468487 2.927718 14 O 4.162889 4.527545 2.888263 2.673642 3.377406 15 C 4.619554 5.518879 4.129482 3.234846 3.185023 16 C 2.443258 3.884210 3.595515 3.169352 2.480139 17 H 5.447518 6.261625 4.917175 4.276548 4.265805 18 H 5.153450 6.087547 4.446334 3.010361 2.959323 19 O 3.871815 5.252599 4.484964 3.571751 2.765609 20 H 3.344797 4.714753 4.373281 2.843239 1.627651 21 H 3.889392 4.065624 2.774541 1.600763 2.645633 22 H 3.034613 3.126138 2.589266 3.514156 3.995034 23 H 2.687104 4.056413 4.199485 4.194889 3.551477 11 12 13 14 15 11 H 0.000000 12 H 2.452512 0.000000 13 C 3.487409 3.723088 0.000000 14 O 4.505482 5.114431 1.418626 0.000000 15 C 4.274446 5.500705 2.295812 1.424198 0.000000 16 C 2.193331 3.206787 1.599120 2.440566 2.350338 17 H 5.099684 6.249535 3.061528 2.040563 1.104361 18 H 4.624587 6.095048 2.979423 2.064510 1.105762 19 O 3.086950 4.605781 2.383078 2.352029 1.422829 20 H 2.767225 4.053230 4.073125 4.807440 4.788277 21 H 4.477887 4.840102 3.669018 4.191824 4.789034 22 H 4.044917 3.784257 1.121669 1.950755 2.895899 23 H 2.571313 3.155782 2.174119 2.992627 2.904898 16 17 18 19 20 16 C 0.000000 17 H 3.117214 0.000000 18 H 3.034620 1.836845 0.000000 19 O 1.450363 2.056404 2.068149 0.000000 20 H 3.621737 5.869210 4.570277 4.234900 0.000000 21 H 4.232274 5.851537 4.538463 4.902085 2.479780 22 H 2.155378 3.333373 3.786814 2.960344 5.050176 23 H 1.102011 3.348163 3.794603 1.939080 4.569865 21 22 23 21 H 0.000000 22 H 4.607300 0.000000 23 H 5.223211 2.158585 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 1.900484 -0.461537 -1.076928 2 6 0 0.850293 -1.215271 -0.341282 3 6 0 1.218242 -1.086184 1.291569 4 6 0 1.193955 0.444179 1.556441 5 6 0 0.848059 1.311374 0.175453 6 6 0 1.862756 0.873151 -0.844884 7 1 0 2.542473 -0.938787 -1.802103 8 1 0 0.893572 -2.323763 -0.503229 9 1 0 0.147093 -1.447690 1.516549 10 1 0 0.116264 0.500968 1.933754 11 1 0 0.936029 2.403016 0.354772 12 1 0 2.449821 1.588592 -1.394503 13 6 0 -0.486036 -0.597068 -0.712580 14 8 0 -1.741502 -1.150844 -0.352530 15 6 0 -2.514897 -0.117053 0.248699 16 6 0 -0.539642 0.972470 -0.411148 17 1 0 -3.473811 -0.073828 -0.297403 18 1 0 -2.650156 -0.352576 1.320587 19 8 0 -1.875037 1.147931 0.126891 20 1 0 1.620137 0.780960 2.489828 21 1 0 1.625028 -1.666568 2.091216 22 1 0 -0.570164 -0.649883 -1.829842 23 1 0 -0.703269 1.458498 -1.386561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9309156 1.0583571 0.9874967 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.7872081262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991109 0.126778 0.036295 0.017700 Ang= 15.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.511105715970E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0001 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 -0.020150774 0.014801153 -0.000746306 2 6 0.046381925 -0.042692303 -0.052456345 3 6 -0.015036882 0.063120215 0.064232206 4 6 0.019580995 0.040852375 0.066013060 5 6 0.017700564 -0.001031223 -0.049255099 6 6 0.005864511 -0.015011262 0.012768325 7 1 0.003580875 -0.001767679 -0.003074655 8 1 -0.005437436 0.005458759 0.004110974 9 1 0.004299686 0.002263798 -0.012892235 10 1 0.000463537 0.006563513 -0.009524787 11 1 0.007109348 0.000585159 -0.003730776 12 1 -0.000303547 0.001585413 -0.006906757 13 6 -0.037092818 0.004588299 0.013129142 14 8 0.009323311 -0.006358147 -0.012959427 15 6 0.022798900 0.014707318 0.000699674 16 6 0.014937957 -0.031505605 0.023508097 17 1 -0.002574522 0.000609360 -0.000249186 18 1 -0.001572491 -0.000939849 -0.001191272 19 8 -0.005998102 -0.003333351 -0.025650819 20 1 -0.028504470 -0.013573651 -0.005255752 21 1 -0.019501286 -0.033576598 -0.001132066 22 1 -0.001291117 -0.008199840 0.004569549 23 1 -0.014578166 0.002854150 -0.004005544 ------------------------------------------------------------------- Cartesian Forces: Max 0.066013060 RMS 0.022115467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054304392 RMS 0.009299586 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.15D-02 DEPred=-8.27D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 8.4853D-01 1.9253D+00 Trust test= 1.11D+00 RLast= 6.42D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00631 0.00722 0.00742 0.01039 Eigenvalues --- 0.01182 0.01446 0.01964 0.02351 0.03011 Eigenvalues --- 0.03655 0.04144 0.04359 0.04716 0.04917 Eigenvalues --- 0.05312 0.05590 0.06039 0.06177 0.06210 Eigenvalues --- 0.06516 0.06893 0.07484 0.07724 0.08883 Eigenvalues --- 0.09536 0.09636 0.09827 0.10468 0.11984 Eigenvalues --- 0.12334 0.13080 0.14276 0.14978 0.15702 Eigenvalues --- 0.15861 0.16731 0.16822 0.18544 0.19774 Eigenvalues --- 0.20535 0.22313 0.23190 0.24836 0.26708 Eigenvalues --- 0.27321 0.29829 0.30694 0.31535 0.31615 Eigenvalues --- 0.32442 0.33701 0.33716 0.33731 0.34056 Eigenvalues --- 0.36528 0.37174 0.37230 0.37230 0.37363 Eigenvalues --- 0.37382 0.39781 0.49062 RFO step: Lambda=-4.97071560D-02 EMin= 4.29827174D-03 Quartic linear search produced a step of 0.97678. Iteration 1 RMS(Cart)= 0.13120414 RMS(Int)= 0.01891796 Iteration 2 RMS(Cart)= 0.02287295 RMS(Int)= 0.00794588 Iteration 3 RMS(Cart)= 0.00023523 RMS(Int)= 0.00794214 Iteration 4 RMS(Cart)= 0.00000485 RMS(Int)= 0.00794214 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00794214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81067 0.00839 0.02762 0.01683 0.04331 2.85398 R2 2.56102 -0.00689 0.07318 -0.09656 -0.02625 2.53477 R3 2.04037 -0.00061 0.01404 -0.01627 -0.00223 2.03815 R4 3.17241 -0.04836 -0.18162 -0.08971 -0.26545 2.90696 R5 2.11856 -0.00551 -0.02588 -0.00092 -0.02681 2.09175 R6 2.86953 -0.00122 -0.05143 0.05211 0.00214 2.87167 R7 2.93532 -0.00850 -0.04537 -0.00800 -0.04261 2.89272 R8 2.17824 -0.00253 -0.02514 0.01121 -0.01393 2.16431 R9 2.01923 0.00220 -0.00139 0.01034 0.00895 2.02818 R10 3.15012 -0.05430 -0.22373 -0.09842 -0.32024 2.82988 R11 2.16042 0.00216 -0.00139 0.01109 0.00970 2.17012 R12 2.04078 -0.00217 -0.01789 0.00721 -0.01067 2.03011 R13 2.84260 0.00870 -0.00135 0.03930 0.03657 2.87917 R14 2.09715 -0.00200 -0.02000 0.00954 -0.01047 2.08668 R15 2.91819 -0.01115 -0.09854 0.03626 -0.06922 2.84896 R16 2.03405 0.00131 0.01731 -0.01082 0.00649 2.04054 R17 2.68081 0.00725 -0.03006 0.08055 0.05333 2.73414 R18 3.02190 -0.00939 -0.02054 -0.01672 -0.04004 2.98186 R19 2.11965 0.00642 0.01888 0.00751 0.02638 2.14603 R20 2.69134 0.01528 0.04732 0.01184 0.05563 2.74698 R21 2.08694 -0.00004 0.01547 -0.01561 -0.00014 2.08680 R22 2.08959 -0.00075 0.01345 -0.01705 -0.00360 2.08599 R23 2.68876 0.01192 0.06322 -0.01196 0.04639 2.73515 R24 2.74079 -0.00477 -0.18698 0.17689 -0.01013 2.73066 R25 2.08250 0.00933 0.00895 0.02913 0.03807 2.12057 A1 1.97658 -0.00191 -0.00958 0.01639 0.00301 1.97959 A2 2.12707 -0.00154 -0.01290 -0.00452 -0.01681 2.11026 A3 2.17349 0.00403 0.02719 -0.00903 0.01873 2.19221 A4 1.86226 0.00174 0.00750 0.01379 0.01087 1.87312 A5 1.98489 0.00057 0.01262 -0.00510 0.00559 1.99049 A6 1.86934 0.00147 0.00447 -0.01600 -0.00854 1.86080 A7 1.78040 0.00876 0.04175 0.03210 0.07661 1.85701 A8 1.98167 -0.01617 -0.09466 -0.02858 -0.11899 1.86268 A9 1.98361 0.00304 0.02688 0.00513 0.02789 2.01150 A10 1.81130 0.01307 0.05832 0.03983 0.10066 1.91196 A11 1.53284 0.01068 0.04173 0.11153 0.16519 1.69803 A12 2.44896 -0.02955 -0.11998 -0.12030 -0.23521 2.21375 A13 1.83504 -0.00292 -0.01725 -0.00521 -0.03593 1.79911 A14 1.99707 0.01342 0.04772 0.04745 0.06137 2.05844 A15 1.60816 -0.00162 0.00728 -0.00371 0.03486 1.64302 A16 1.95467 0.00019 0.01788 -0.01926 -0.00054 1.95413 A17 1.69104 0.00580 0.05117 0.02303 0.06837 1.75941 A18 2.03583 0.01324 0.05260 0.03704 0.06191 2.09774 A19 1.62279 0.00851 0.02092 0.09787 0.12630 1.74909 A20 2.25968 -0.01736 -0.09038 -0.05180 -0.14839 2.11129 A21 1.64212 -0.00007 0.01983 0.00035 0.02564 1.66777 A22 1.84462 0.00572 0.03174 0.02396 0.04911 1.89373 A23 1.94058 -0.00194 -0.01397 -0.01500 -0.02483 1.91576 A24 1.96816 -0.01115 -0.08187 -0.01667 -0.09449 1.87367 A25 1.92058 0.00025 0.00546 0.00222 0.00687 1.92745 A26 1.85936 -0.00097 0.00319 -0.01967 -0.01227 1.84710 A27 1.92676 0.00813 0.05709 0.02500 0.07531 2.00207 A28 2.00626 0.00198 0.00680 0.01176 0.01502 2.02128 A29 2.15554 0.00302 0.02712 -0.00834 0.01989 2.17543 A30 2.11839 -0.00466 -0.03130 -0.00207 -0.03242 2.08597 A31 2.16258 -0.00911 -0.06581 -0.02643 -0.09978 2.06280 A32 1.96383 -0.00174 0.00481 -0.01834 -0.01665 1.94718 A33 1.86543 0.00239 0.00673 0.03088 0.04043 1.90586 A34 1.88140 0.00147 0.00751 -0.02412 -0.02474 1.85665 A35 1.73965 0.00744 0.04598 0.03941 0.08711 1.82676 A36 1.80437 0.00304 0.02586 0.01941 0.04571 1.85008 A37 1.88008 -0.00123 -0.02345 0.03902 0.02273 1.90281 A38 1.86625 0.00357 0.01211 0.00879 0.02146 1.88772 A39 1.89762 0.00132 0.01001 -0.00139 0.00868 1.90630 A40 1.94443 -0.00764 -0.04054 -0.00196 -0.04603 1.89839 A41 1.96219 0.00188 0.00527 0.01967 0.02450 1.98669 A42 1.88951 0.00008 0.00321 -0.01295 -0.00920 1.88031 A43 1.90431 0.00061 0.00913 -0.01160 -0.00164 1.90267 A44 1.83059 0.00644 0.04485 0.01282 0.05719 1.88778 A45 2.29152 -0.02005 -0.11225 -0.07661 -0.19359 2.09793 A46 1.95289 -0.00023 -0.00164 -0.00597 -0.00918 1.94371 A47 1.79213 0.00588 0.03180 0.00361 0.03927 1.83141 A48 1.84524 0.00133 0.02276 0.00350 0.02462 1.86986 A49 1.70953 0.00991 0.04097 0.07421 0.10961 1.81913 A50 1.91587 0.00163 0.02418 -0.01558 0.00923 1.92510 D1 -1.16228 0.01494 0.08131 0.05430 0.13298 -1.02931 D2 -3.11117 0.00311 0.02156 0.01015 0.02968 -3.08149 D3 0.96549 -0.00238 -0.02476 0.01945 -0.00413 0.96136 D4 2.09226 0.00927 0.04144 0.02843 0.06821 2.16047 D5 0.14338 -0.00255 -0.01831 -0.01572 -0.03509 0.10829 D6 -2.06315 -0.00805 -0.06463 -0.00642 -0.06890 -2.13205 D7 0.07561 -0.00023 -0.00579 -0.00669 -0.01359 0.06202 D8 -2.98367 -0.00477 -0.03368 -0.02521 -0.06143 -3.04510 D9 3.10076 0.00518 0.03119 0.02039 0.05201 -3.13042 D10 0.04147 0.00064 0.00330 0.00187 0.00417 0.04564 D11 1.03822 -0.00530 -0.02398 -0.03638 -0.06106 0.97716 D12 2.87183 -0.00535 -0.03323 -0.01350 -0.03221 2.83962 D13 -1.82778 0.00563 0.04825 0.11778 0.14285 -1.68493 D14 3.12489 0.00014 0.01124 -0.02145 -0.01039 3.11450 D15 -1.32468 0.00008 0.00198 0.00143 0.01847 -1.30622 D16 0.25889 0.01107 0.08346 0.13271 0.19353 0.45242 D17 -1.01696 0.00095 0.02303 -0.00943 0.00472 -1.01224 D18 0.81665 0.00089 0.01378 0.01344 0.03357 0.85022 D19 2.40022 0.01188 0.09526 0.14473 0.20863 2.60886 D20 2.99011 0.01232 0.08047 0.09039 0.16221 -3.13087 D21 -0.97816 0.00177 0.01592 -0.00533 0.00746 -0.97070 D22 0.99074 0.00590 0.05271 0.02644 0.07779 1.06853 D23 -1.24201 0.00614 0.03450 0.08056 0.10890 -1.13311 D24 1.07291 -0.00441 -0.03006 -0.01516 -0.04585 1.02706 D25 3.04181 -0.00028 0.00673 0.01661 0.02448 3.06628 D26 0.78282 0.00829 0.04296 0.10574 0.14150 0.92432 D27 3.09774 -0.00226 -0.02159 0.01002 -0.01325 3.08448 D28 -1.21655 0.00188 0.01520 0.04179 0.05708 -1.15947 D29 -0.01235 -0.00097 -0.01328 0.00132 -0.01266 -0.02501 D30 1.66391 0.01078 0.03224 0.11457 0.15701 1.82091 D31 -2.90707 0.01630 0.08684 0.13420 0.24264 -2.66444 D32 -1.60903 -0.01524 -0.07018 -0.12733 -0.20935 -1.81838 D33 0.06723 -0.00349 -0.02466 -0.01407 -0.03968 0.02755 D34 1.77944 0.00203 0.02995 0.00556 0.04595 1.82538 D35 2.93722 -0.01660 -0.08706 -0.13705 -0.25182 2.68540 D36 -1.66970 -0.00484 -0.04154 -0.02379 -0.08215 -1.75186 D37 0.04250 0.00068 0.01307 -0.00416 0.00348 0.04598 D38 -0.95652 0.00638 0.03380 0.02874 0.05899 -0.89753 D39 -3.04014 0.00368 0.01557 0.01973 0.03491 -3.00523 D40 1.06815 0.00290 0.01520 0.01096 0.02314 1.09129 D41 -2.67846 -0.00348 -0.03135 -0.03480 -0.07170 -2.75016 D42 1.52111 -0.00618 -0.04958 -0.04381 -0.09577 1.42534 D43 -0.65379 -0.00696 -0.04995 -0.05259 -0.10754 -0.76133 D44 1.89821 -0.00766 -0.06390 -0.10875 -0.16074 1.73747 D45 -0.18541 -0.01036 -0.08213 -0.11776 -0.18482 -0.37022 D46 -2.36030 -0.01114 -0.08250 -0.12653 -0.19659 -2.55689 D47 0.97432 -0.00671 -0.03678 -0.01211 -0.04873 0.92559 D48 -2.24765 -0.00189 -0.00543 0.00563 -0.00093 -2.24859 D49 3.07110 -0.00555 -0.03239 -0.01478 -0.04506 3.02603 D50 -0.15088 -0.00072 -0.00103 0.00296 0.00273 -0.14814 D51 -1.12318 0.00376 0.03988 0.00480 0.04252 -1.08065 D52 1.93804 0.00858 0.07123 0.02254 0.09032 2.02835 D53 -1.02734 -0.00190 -0.00922 -0.02144 -0.02826 -1.05560 D54 1.10892 -0.00224 0.00149 -0.06703 -0.06466 1.04426 D55 -3.01953 -0.00696 -0.05906 -0.02991 -0.08633 -3.10585 D56 0.98850 -0.00149 -0.01312 -0.01328 -0.02415 0.96435 D57 3.12476 -0.00183 -0.00241 -0.05886 -0.06055 3.06421 D58 -1.00368 -0.00655 -0.06296 -0.02174 -0.08223 -1.08591 D59 3.07341 0.00271 0.02462 -0.00853 0.02030 3.09371 D60 -1.07352 0.00237 0.03533 -0.05412 -0.01610 -1.08962 D61 1.08122 -0.00234 -0.02522 -0.01700 -0.03777 1.04345 D62 2.25616 -0.01171 -0.06257 -0.09100 -0.14617 2.11000 D63 -0.09061 -0.00060 -0.00140 -0.00134 -0.00397 -0.09458 D64 -1.96748 -0.00722 -0.04822 -0.03107 -0.08113 -2.04860 D65 -0.00010 -0.00170 -0.00133 0.00437 0.00390 0.00380 D66 -2.43380 0.01469 0.08515 0.08742 0.17824 -2.25556 D67 2.06639 0.00163 0.02553 0.00513 0.03456 2.10095 D68 2.44534 -0.01533 -0.08778 -0.07766 -0.16895 2.27639 D69 0.01165 0.00106 -0.00131 0.00539 0.00539 0.01704 D70 -1.77135 -0.01200 -0.06093 -0.07690 -0.13829 -1.90964 D71 -2.00631 -0.00544 -0.02552 -0.03457 -0.06269 -2.06900 D72 1.84318 0.01095 0.06096 0.04848 0.11165 1.95483 D73 0.06019 -0.00211 0.00134 -0.03381 -0.03203 0.02815 D74 2.20372 -0.00293 -0.01292 -0.01343 -0.02690 2.17682 D75 -1.95688 0.00217 0.00571 0.01450 0.02131 -1.93557 D76 0.14234 -0.00096 -0.00166 -0.00202 -0.00311 0.13923 D77 -0.13732 0.00144 -0.00360 0.01085 0.00798 -0.12934 D78 -2.18465 0.00142 0.00321 0.00919 0.01299 -2.17166 D79 1.95796 -0.00131 -0.01067 0.00032 -0.01023 1.94773 D80 -2.07809 -0.00117 -0.01199 0.03130 0.01813 -2.05996 D81 0.07280 -0.00091 0.00501 -0.00889 -0.00514 0.06766 D82 1.96079 0.00458 0.04501 0.01655 0.06984 2.03063 Item Value Threshold Converged? Maximum Force 0.054304 0.000450 NO RMS Force 0.009300 0.000300 NO Maximum Displacement 0.561657 0.001800 NO RMS Displacement 0.140142 0.001200 NO Predicted change in Energy=-8.752850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706262 0.827974 0.602111 2 6 0 0.699782 1.195168 1.013334 3 6 0 1.433011 1.683567 -0.247696 4 6 0 0.652236 2.839056 -0.878935 5 6 0 -0.605102 3.143515 -0.124654 6 6 0 -1.385835 1.847812 0.056850 7 1 0 -1.099344 -0.158257 0.792074 8 1 0 1.290106 0.346580 1.409140 9 1 0 2.297673 2.214581 0.283444 10 1 0 1.299993 3.733705 -0.564638 11 1 0 -1.206913 3.881098 -0.684217 12 1 0 -2.428425 1.811418 -0.221840 13 6 0 0.582302 2.392206 1.942074 14 8 0 1.798720 2.962808 2.478829 15 6 0 1.885729 4.357002 2.076695 16 6 0 -0.203524 3.579338 1.261589 17 1 0 2.001396 4.971191 2.987103 18 1 0 2.709332 4.475308 1.351309 19 8 0 0.641175 4.737564 1.443321 20 1 0 0.722484 3.025541 -1.934578 21 1 0 2.076032 1.104851 -0.882921 22 1 0 -0.024740 2.097917 2.855610 23 1 0 -1.101857 3.790187 1.900167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510264 0.000000 3 C 2.455749 1.538296 0.000000 4 C 2.843143 2.507052 1.530760 0.000000 5 C 2.429023 2.606491 2.510079 1.497509 0.000000 6 C 1.341342 2.385499 2.840003 2.451935 1.523593 7 H 1.078542 2.262205 3.299433 3.852815 3.462134 8 H 2.206473 1.106909 2.133790 3.443051 3.710416 9 H 3.323831 2.031058 1.145306 2.109161 3.074991 10 H 3.718822 3.048675 2.078753 1.148377 2.042375 11 H 3.350650 3.705588 3.462498 2.140140 1.104226 12 H 2.147534 3.419225 3.863639 3.313349 2.260185 13 C 2.429551 1.519624 2.453766 2.857036 2.499152 14 O 3.788736 2.545563 3.033833 3.550256 3.548118 15 C 4.620265 3.540395 3.571415 3.544209 3.538747 16 C 2.873614 2.561612 2.924062 2.421195 1.507606 17 H 5.494165 4.455145 4.647092 4.616545 4.451659 18 H 5.052784 3.861584 3.461160 3.447166 3.864920 19 O 4.219966 3.568878 3.579587 2.999555 2.559833 20 H 3.647658 3.470010 2.269651 1.074288 2.247716 21 H 3.165934 2.344782 1.073265 2.243809 3.452477 22 H 2.674974 2.175745 3.453583 3.867093 3.211242 23 H 3.258244 3.281235 3.934047 3.421242 2.182854 6 7 8 9 10 6 C 0.000000 7 H 2.155678 0.000000 8 H 3.353065 2.518949 0.000000 9 H 3.708651 4.174780 2.402459 0.000000 10 H 3.340136 4.769157 3.920270 2.005579 0.000000 11 H 2.171507 4.302022 4.807292 3.999471 2.514081 12 H 1.079809 2.583428 4.316633 4.770101 4.208777 13 C 2.779208 3.264245 2.229257 2.392718 2.932287 14 O 4.153383 4.580935 2.871858 2.372449 3.178947 15 C 4.591181 5.563136 4.108999 2.824078 2.776370 16 C 2.418147 3.872022 3.564186 3.012527 2.370549 17 H 5.460331 6.383102 4.937907 3.872525 3.825991 18 H 5.034853 6.024009 4.366227 2.533907 2.491398 19 O 3.792326 5.236659 4.438808 3.233380 2.339589 20 H 3.130150 4.570587 4.321976 2.838750 1.646739 21 H 3.663288 3.805793 2.538936 1.625125 2.759423 22 H 3.122209 3.240876 2.624552 3.467456 4.016070 23 H 2.692821 4.100987 4.221496 4.080825 3.441997 11 12 13 14 15 11 H 0.000000 12 H 2.447337 0.000000 13 C 3.509343 3.752908 0.000000 14 O 4.458918 5.146656 1.446847 0.000000 15 C 4.172955 5.511369 2.361666 1.453637 0.000000 16 C 2.209980 3.205665 1.577930 2.422966 2.373634 17 H 4.996013 6.317025 3.123633 2.081592 1.104287 18 H 4.453473 5.997304 3.035222 2.094797 1.103859 19 O 2.945400 4.556044 2.398526 2.358378 1.447379 20 H 2.453152 3.786265 3.930546 4.543169 4.383633 21 H 4.304039 4.607212 3.445157 3.851009 4.401366 22 H 4.136139 3.915416 1.135630 2.053048 3.059422 23 H 2.588116 3.190333 2.189178 3.071279 3.046000 16 17 18 19 20 16 C 0.000000 17 H 3.126712 0.000000 18 H 3.048859 1.850107 0.000000 19 O 1.445003 2.070760 2.086748 0.000000 20 H 3.373376 5.444641 4.104441 3.787854 0.000000 21 H 3.989785 5.470945 4.093022 4.546078 2.574321 22 H 2.183454 3.518270 3.923017 3.066878 4.936065 23 H 1.122159 3.493763 3.910984 2.035778 4.314879 21 22 23 21 H 0.000000 22 H 4.401822 0.000000 23 H 5.005556 2.221898 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047262 -0.660920 -0.716378 2 6 0 0.859796 -1.297514 -0.034051 3 6 0 0.828358 -0.775047 1.412460 4 6 0 0.788689 0.755173 1.403560 5 6 0 0.826229 1.308346 0.012473 6 6 0 2.001020 0.679587 -0.726353 7 1 0 2.810636 -1.266335 -1.178962 8 1 0 0.916420 -2.400915 0.033380 9 1 0 -0.255617 -1.061096 1.646769 10 1 0 -0.312835 0.943555 1.667996 11 1 0 0.937536 2.406302 0.050113 12 1 0 2.708919 1.314413 -1.238078 13 6 0 -0.380537 -0.752951 -0.722733 14 8 0 -1.674526 -1.194959 -0.249883 15 6 0 -2.442020 -0.038085 0.180992 16 6 0 -0.412611 0.824450 -0.697455 17 1 0 -3.400218 -0.036909 -0.367921 18 1 0 -2.556818 -0.066343 1.278502 19 8 0 -1.721622 1.162112 -0.187058 20 1 0 1.190659 1.310846 2.230448 21 1 0 1.226746 -1.262714 2.281578 22 1 0 -0.358881 -1.048100 -1.819124 23 1 0 -0.434490 1.171834 -1.764267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0301899 1.1524730 1.0413136 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.6415845958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993806 0.096926 0.053812 0.007722 Ang= 12.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.661640037663E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9982 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 -0.006186862 0.002499836 0.005262594 2 6 0.010309303 -0.026473567 -0.023606369 3 6 0.028277950 0.033006886 0.016373481 4 6 0.047098727 0.026365535 0.003271092 5 6 -0.030428816 -0.006327248 -0.020245728 6 6 -0.007639345 -0.002995105 0.001402946 7 1 0.002301823 -0.000651542 -0.000799588 8 1 -0.003457645 -0.000951709 0.008430926 9 1 0.006979663 -0.000525934 -0.007078729 10 1 0.002678137 0.002454994 -0.009537152 11 1 -0.003524971 0.006239672 0.001811370 12 1 0.001213039 0.000994556 -0.003775200 13 6 -0.021718548 0.011847082 0.033370195 14 8 -0.004810079 0.004622637 -0.012117777 15 6 -0.001808267 -0.005225787 -0.002420786 16 6 -0.001789496 -0.004082550 0.043644030 17 1 -0.002093624 -0.002879855 -0.001427559 18 1 -0.002962048 -0.001962953 0.000868910 19 8 0.002927945 -0.005589378 -0.006015818 20 1 -0.011766272 -0.015800252 -0.012250079 21 1 -0.015399064 -0.020230052 -0.008478129 22 1 0.010561755 -0.000432439 -0.002338364 23 1 0.001236695 0.006097175 -0.004344267 ------------------------------------------------------------------- Cartesian Forces: Max 0.047098727 RMS 0.014112058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037687171 RMS 0.006017894 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.13D-02 DEPred=-8.75D-02 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 1.4270D+00 3.2633D+00 Trust test= 8.14D-01 RLast= 1.09D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.00647 0.00730 0.00750 0.01183 Eigenvalues --- 0.01325 0.01410 0.02409 0.02646 0.03234 Eigenvalues --- 0.03988 0.04446 0.04672 0.04719 0.04890 Eigenvalues --- 0.05215 0.05445 0.05821 0.06345 0.06523 Eigenvalues --- 0.06767 0.07240 0.07664 0.08189 0.08833 Eigenvalues --- 0.09054 0.09778 0.10090 0.10429 0.11596 Eigenvalues --- 0.11763 0.12165 0.12216 0.15214 0.15921 Eigenvalues --- 0.16112 0.16349 0.16691 0.19139 0.20184 Eigenvalues --- 0.22045 0.23066 0.24642 0.25837 0.26818 Eigenvalues --- 0.27297 0.29906 0.30668 0.31536 0.31629 Eigenvalues --- 0.33481 0.33701 0.33727 0.33798 0.34959 Eigenvalues --- 0.36734 0.37163 0.37230 0.37255 0.37367 Eigenvalues --- 0.38313 0.40786 0.49176 RFO step: Lambda=-3.77402422D-02 EMin= 4.27699404D-03 Quartic linear search produced a step of 0.12955. Iteration 1 RMS(Cart)= 0.05402763 RMS(Int)= 0.00474833 Iteration 2 RMS(Cart)= 0.00354892 RMS(Int)= 0.00283362 Iteration 3 RMS(Cart)= 0.00002519 RMS(Int)= 0.00283349 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00283349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85398 0.00561 0.00561 0.02141 0.02632 2.88030 R2 2.53477 0.00367 -0.00340 0.01781 0.01326 2.54803 R3 2.03815 -0.00038 -0.00029 0.00091 0.00062 2.03877 R4 2.90696 0.01785 -0.03439 0.06553 0.03266 2.93962 R5 2.09175 0.00190 -0.00347 0.00475 0.00128 2.09303 R6 2.87167 0.01947 0.00028 0.04753 0.04789 2.91956 R7 2.89272 0.00589 -0.00552 0.02071 0.01839 2.91110 R8 2.16431 0.00174 -0.00180 0.00736 0.00555 2.16987 R9 2.02818 0.00670 0.00116 0.01479 0.01595 2.04412 R10 2.82988 0.03769 -0.04149 0.14059 0.09988 2.92976 R11 2.17012 0.00081 0.00126 0.00252 0.00378 2.17390 R12 2.03011 0.00853 -0.00138 0.01895 0.01757 2.04768 R13 2.87917 0.00425 0.00474 0.01016 0.01462 2.89379 R14 2.08668 0.00517 -0.00136 0.01198 0.01062 2.09731 R15 2.84896 0.02579 -0.00897 0.07714 0.06668 2.91564 R16 2.04054 -0.00023 0.00084 0.00122 0.00206 2.04261 R17 2.73414 -0.01180 0.00691 -0.03649 -0.02878 2.70537 R18 2.98186 0.00016 -0.00519 0.01757 0.01220 2.99405 R19 2.14603 -0.00741 0.00342 -0.01151 -0.00809 2.13794 R20 2.74698 -0.00747 0.00721 -0.01300 -0.00718 2.73980 R21 2.08680 -0.00300 -0.00002 -0.00546 -0.00548 2.08133 R22 2.08599 -0.00299 -0.00047 -0.00551 -0.00598 2.08001 R23 2.73515 -0.00454 0.00601 -0.00546 -0.00112 2.73403 R24 2.73066 -0.00840 -0.00131 -0.05703 -0.05813 2.67253 R25 2.12057 -0.00232 0.00493 -0.00346 0.00147 2.12205 A1 1.97959 0.00374 0.00039 0.01559 0.01498 1.99457 A2 2.11026 -0.00372 -0.00218 -0.01917 -0.02134 2.08891 A3 2.19221 0.00008 0.00243 0.00501 0.00744 2.19966 A4 1.87312 0.00149 0.00141 0.00738 0.00783 1.88096 A5 1.99049 0.00121 0.00072 -0.00431 -0.00420 1.98629 A6 1.86080 -0.00626 -0.00111 -0.02814 -0.02831 1.83249 A7 1.85701 -0.00050 0.00992 0.01182 0.02167 1.87868 A8 1.86268 0.00570 -0.01541 0.02958 0.01571 1.87839 A9 2.01150 -0.00090 0.00361 -0.01156 -0.01009 2.00141 A10 1.91196 0.00339 0.01304 0.01490 0.02678 1.93874 A11 1.69803 0.00882 0.02140 0.08695 0.10976 1.80779 A12 2.21375 -0.01271 -0.03047 -0.09541 -0.12742 2.08633 A13 1.79911 -0.00111 -0.00465 0.02454 0.01386 1.81296 A14 2.05844 0.00473 0.00795 0.00866 -0.00050 2.05794 A15 1.64302 0.00125 0.00452 0.03618 0.05100 1.69402 A16 1.95413 -0.00682 -0.00007 -0.02788 -0.02810 1.92603 A17 1.75941 0.00118 0.00886 0.04683 0.05449 1.81391 A18 2.09774 0.00383 0.00802 -0.00682 -0.01266 2.08508 A19 1.74909 0.01005 0.01636 0.07654 0.09465 1.84374 A20 2.11129 -0.00244 -0.01922 -0.03965 -0.06627 2.04502 A21 1.66777 -0.00028 0.00332 0.02335 0.03045 1.69822 A22 1.89373 0.00173 0.00636 0.00585 0.01118 1.90491 A23 1.91576 -0.00123 -0.00322 -0.00466 -0.00785 1.90791 A24 1.87367 0.00288 -0.01224 0.01620 0.00569 1.87936 A25 1.92745 0.00057 0.00089 0.00380 0.00461 1.93206 A26 1.84710 -0.00576 -0.00159 -0.02696 -0.02758 1.81951 A27 2.00207 0.00182 0.00976 0.00575 0.01392 2.01599 A28 2.02128 -0.00028 0.00195 -0.00383 -0.00223 2.01905 A29 2.17543 0.00233 0.00258 0.01690 0.01944 2.19488 A30 2.08597 -0.00201 -0.00420 -0.01251 -0.01675 2.06922 A31 2.06280 -0.00526 -0.01293 -0.04741 -0.06346 1.99934 A32 1.94718 -0.00011 -0.00216 -0.01012 -0.01323 1.93395 A33 1.90586 0.00264 0.00524 0.01687 0.02266 1.92853 A34 1.85665 0.00013 -0.00321 -0.00397 -0.00930 1.84736 A35 1.82676 0.00125 0.01129 0.01467 0.02660 1.85336 A36 1.85008 0.00213 0.00592 0.04063 0.04614 1.89622 A37 1.90281 -0.00144 0.00294 -0.00399 0.00107 1.90388 A38 1.88772 -0.00177 0.00278 -0.00914 -0.00625 1.88147 A39 1.90630 -0.00232 0.00112 -0.00840 -0.00691 1.89938 A40 1.89839 0.00465 -0.00596 0.00617 -0.00108 1.89732 A41 1.98669 0.00227 0.00317 0.01121 0.01432 2.00101 A42 1.88031 -0.00115 -0.00119 -0.00019 -0.00139 1.87892 A43 1.90267 -0.00143 -0.00021 0.00046 0.00080 1.90347 A44 1.88778 0.00059 0.00741 0.01034 0.01733 1.90511 A45 2.09793 -0.00602 -0.02508 -0.06504 -0.09156 2.00638 A46 1.94371 0.00121 -0.00119 0.00857 0.00625 1.94997 A47 1.83141 0.00099 0.00509 0.00483 0.01028 1.84169 A48 1.86986 0.00259 0.00319 0.03996 0.04219 1.91205 A49 1.81913 0.00150 0.01420 0.01219 0.02484 1.84397 A50 1.92510 -0.00423 0.00120 -0.00286 -0.00081 1.92429 D1 -1.02931 0.00045 0.01723 0.01257 0.02834 -1.00097 D2 -3.08149 -0.00063 0.00384 -0.00449 -0.00147 -3.08296 D3 0.96136 0.00470 -0.00054 0.03657 0.03640 0.99776 D4 2.16047 -0.00170 0.00884 -0.01821 -0.01020 2.15027 D5 0.10829 -0.00277 -0.00455 -0.03527 -0.04001 0.06828 D6 -2.13205 0.00256 -0.00893 0.00579 -0.00214 -2.13419 D7 0.06202 -0.00095 -0.00176 -0.01632 -0.01826 0.04376 D8 -3.04510 -0.00235 -0.00796 -0.03510 -0.04344 -3.08855 D9 -3.13042 0.00119 0.00674 0.01540 0.02223 -3.10819 D10 0.04564 -0.00020 0.00054 -0.00338 -0.00296 0.04268 D11 0.97716 -0.00281 -0.00791 -0.01603 -0.02325 0.95391 D12 2.83962 0.00040 -0.00417 0.04982 0.05069 2.89031 D13 -1.68493 0.00548 0.01851 0.13850 0.14893 -1.53600 D14 3.11450 -0.00084 -0.00135 -0.01051 -0.01138 3.10313 D15 -1.30622 0.00237 0.00239 0.05534 0.06255 -1.24366 D16 0.45242 0.00744 0.02507 0.14402 0.16080 0.61322 D17 -1.01224 0.00097 0.00061 -0.00126 -0.00189 -1.01413 D18 0.85022 0.00418 0.00435 0.06459 0.07204 0.92226 D19 2.60886 0.00925 0.02703 0.15327 0.17029 2.77914 D20 -3.13087 0.00255 0.02101 0.04257 0.06103 -3.06984 D21 -0.97070 -0.00175 0.00097 -0.01174 -0.01080 -0.98150 D22 1.06853 0.00243 0.01008 0.04257 0.05269 1.12122 D23 -1.13311 0.00399 0.01411 0.05163 0.06379 -1.06932 D24 1.02706 -0.00032 -0.00594 -0.00268 -0.00804 1.01902 D25 3.06628 0.00387 0.00317 0.05164 0.05545 3.12173 D26 0.92432 0.00677 0.01833 0.08012 0.09595 1.02027 D27 3.08448 0.00247 -0.00172 0.02580 0.02413 3.10861 D28 -1.15947 0.00666 0.00739 0.08012 0.08761 -1.07186 D29 -0.02501 -0.00036 -0.00164 0.00205 0.00103 -0.02398 D30 1.82091 0.00935 0.02034 0.10140 0.12462 1.94553 D31 -2.66444 0.01104 0.03143 0.15728 0.19234 -2.47210 D32 -1.81838 -0.01075 -0.02712 -0.10926 -0.13868 -1.95706 D33 0.02755 -0.00104 -0.00514 -0.00991 -0.01509 0.01246 D34 1.82538 0.00065 0.00595 0.04597 0.05263 1.87801 D35 2.68540 -0.01323 -0.03262 -0.16966 -0.20775 2.47765 D36 -1.75186 -0.00352 -0.01064 -0.07031 -0.08416 -1.83601 D37 0.04598 -0.00183 0.00045 -0.01443 -0.01644 0.02954 D38 -0.89753 0.00133 0.00764 -0.00249 0.00371 -0.89383 D39 -3.00523 0.00031 0.00452 -0.00793 -0.00406 -3.00928 D40 1.09129 -0.00306 0.00300 -0.02280 -0.02006 1.07124 D41 -2.75016 -0.00266 -0.00929 -0.08260 -0.09399 -2.84414 D42 1.42534 -0.00368 -0.01241 -0.08804 -0.10175 1.32359 D43 -0.76133 -0.00705 -0.01393 -0.10291 -0.11775 -0.87908 D44 1.73747 -0.00813 -0.02082 -0.14835 -0.16556 1.57191 D45 -0.37022 -0.00916 -0.02394 -0.15379 -0.17332 -0.54355 D46 -2.55689 -0.01253 -0.02547 -0.16866 -0.18932 -2.74621 D47 0.92559 0.00019 -0.00631 0.01290 0.00768 0.93327 D48 -2.24859 0.00160 -0.00012 0.03126 0.03169 -2.21690 D49 3.02603 0.00012 -0.00584 0.01315 0.00793 3.03396 D50 -0.14814 0.00153 0.00035 0.03151 0.03194 -0.11621 D51 -1.08065 -0.00105 0.00551 0.00498 0.00986 -1.07079 D52 2.02835 0.00035 0.01170 0.02334 0.03387 2.06223 D53 -1.05560 0.00101 -0.00366 0.00917 0.00561 -1.04999 D54 1.04426 -0.00147 -0.00838 -0.02213 -0.02951 1.01475 D55 -3.10585 -0.00319 -0.01118 -0.05070 -0.06152 3.11581 D56 0.96435 0.00155 -0.00313 0.01038 0.00768 0.97203 D57 3.06421 -0.00093 -0.00784 -0.02092 -0.02744 3.03677 D58 -1.08591 -0.00265 -0.01065 -0.04950 -0.05944 -1.14535 D59 3.09371 -0.00075 0.00263 -0.00065 0.00212 3.09583 D60 -1.08962 -0.00323 -0.00209 -0.03196 -0.03299 -1.12261 D61 1.04345 -0.00495 -0.00489 -0.06053 -0.06500 0.97845 D62 2.11000 -0.00380 -0.01894 -0.05212 -0.06854 2.04146 D63 -0.09458 0.00023 -0.00051 0.00115 -0.00003 -0.09460 D64 -2.04860 -0.00273 -0.01051 -0.04883 -0.05960 -2.10820 D65 0.00380 0.00083 0.00051 0.00172 0.00223 0.00602 D66 -2.25556 0.00717 0.02309 0.07153 0.09635 -2.15921 D67 2.10095 0.00403 0.00448 0.03986 0.04533 2.14628 D68 2.27639 -0.00595 -0.02189 -0.06992 -0.09312 2.18327 D69 0.01704 0.00039 0.00070 -0.00011 0.00100 0.01804 D70 -1.90964 -0.00275 -0.01792 -0.03177 -0.05002 -1.95965 D71 -2.06900 -0.00359 -0.00812 -0.03783 -0.04679 -2.11579 D72 1.95483 0.00275 0.01446 0.03198 0.04734 2.00217 D73 0.02815 -0.00039 -0.00415 0.00032 -0.00368 0.02447 D74 2.17682 -0.00016 -0.00348 -0.00300 -0.00645 2.17037 D75 -1.93557 0.00003 0.00276 -0.00040 0.00281 -1.93276 D76 0.13923 -0.00033 -0.00040 -0.00111 -0.00084 0.13839 D77 -0.12934 0.00081 0.00103 0.00096 0.00172 -0.12762 D78 -2.17166 0.00106 0.00168 0.00859 0.01043 -2.16123 D79 1.94773 -0.00011 -0.00132 -0.00531 -0.00677 1.94096 D80 -2.05996 0.00149 0.00235 0.02516 0.02601 -2.03395 D81 0.06766 -0.00095 -0.00067 -0.00086 -0.00160 0.06607 D82 2.03063 0.00288 0.00905 0.04992 0.06018 2.09082 Item Value Threshold Converged? Maximum Force 0.037687 0.000450 NO RMS Force 0.006018 0.000300 NO Maximum Displacement 0.213784 0.001800 NO RMS Displacement 0.054530 0.001200 NO Predicted change in Energy=-2.946946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696807 0.841066 0.602936 2 6 0 0.719180 1.201671 1.036641 3 6 0 1.477389 1.734094 -0.212950 4 6 0 0.712274 2.897941 -0.871104 5 6 0 -0.610076 3.172833 -0.109886 6 6 0 -1.382315 1.859653 0.045590 7 1 0 -1.066333 -0.159709 0.763747 8 1 0 1.295149 0.345532 1.439172 9 1 0 2.410803 2.234268 0.230931 10 1 0 1.379469 3.814235 -0.674574 11 1 0 -1.210500 3.916607 -0.673848 12 1 0 -2.411206 1.823178 -0.283650 13 6 0 0.548095 2.382410 2.018223 14 8 0 1.776367 2.949404 2.486623 15 6 0 1.861763 4.327266 2.043641 16 6 0 -0.244704 3.571933 1.335013 17 1 0 2.011049 4.958472 2.933782 18 1 0 2.655414 4.408018 1.285268 19 8 0 0.598172 4.702028 1.446919 20 1 0 0.686554 2.975544 -1.951600 21 1 0 1.994384 1.038021 -0.859697 22 1 0 -0.018712 2.052306 2.940020 23 1 0 -1.157440 3.813360 1.942975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524190 0.000000 3 C 2.488031 1.555581 0.000000 4 C 2.896384 2.552816 1.540490 0.000000 5 C 2.439831 2.639493 2.537341 1.550363 0.000000 6 C 1.348360 2.414830 2.874111 2.511110 1.531329 7 H 1.078870 2.261831 3.318274 3.896845 3.475233 8 H 2.216469 1.107585 2.165830 3.491691 3.744742 9 H 3.425878 2.139396 1.148245 2.130715 3.181630 10 H 3.844826 3.192135 2.132996 1.150377 2.165307 11 H 3.369422 3.744371 3.492927 2.184869 1.109848 12 H 2.165581 3.453803 3.890257 3.355047 2.257395 13 C 2.434863 1.544965 2.502405 2.939547 2.548525 14 O 3.756322 2.504928 2.975577 3.522680 3.533680 15 C 4.558015 3.476908 3.458972 3.443840 3.475684 16 C 2.863210 2.576090 2.956255 2.497403 1.542890 17 H 5.451455 4.402457 4.536885 4.517717 4.395762 18 H 4.942278 3.753862 3.283636 3.272012 3.759729 19 O 4.158882 3.526396 3.512380 2.939554 2.494382 20 H 3.604905 3.475237 2.278053 1.083585 2.260992 21 H 3.069300 2.291075 1.081704 2.259036 3.450051 22 H 2.718249 2.211542 3.504397 3.971663 3.302608 23 H 3.292783 3.341267 3.989195 3.500408 2.219036 6 7 8 9 10 6 C 0.000000 7 H 2.166430 0.000000 8 H 3.376899 2.507601 0.000000 9 H 3.816076 4.255055 2.504367 0.000000 10 H 3.459260 4.882923 4.062872 2.092817 0.000000 11 H 2.185902 4.324791 4.847237 4.094231 2.591992 12 H 1.080900 2.614874 4.346104 4.866781 4.299575 13 C 2.809099 3.262277 2.245498 2.585738 3.161086 14 O 4.138052 4.551464 2.847608 2.449914 3.301307 15 C 4.539313 5.508613 4.067018 2.822765 2.807935 16 C 2.426659 3.863492 3.576543 3.171760 2.595204 17 H 5.427638 6.354141 4.901590 3.858302 3.837761 18 H 4.932973 5.915024 4.286933 2.428302 2.412798 19 O 3.736996 5.183993 4.411903 3.294556 2.428854 20 H 3.084510 4.502836 4.334130 2.878535 1.677596 21 H 3.591201 3.665804 2.500653 1.671491 2.849518 22 H 3.205348 3.275162 2.625234 3.643463 4.257299 23 H 2.732692 4.145378 4.277247 4.261101 3.645198 11 12 13 14 15 11 H 0.000000 12 H 2.444666 0.000000 13 C 3.562817 3.790623 0.000000 14 O 4.454822 5.145733 1.431619 0.000000 15 C 4.122158 5.472203 2.347091 1.449838 0.000000 16 C 2.255456 3.220551 1.584384 2.408003 2.347314 17 H 4.947612 6.303831 3.100739 2.071565 1.101390 18 H 4.361756 5.900300 3.013487 2.084115 1.100696 19 O 2.895830 4.509877 2.389461 2.353895 1.446785 20 H 2.473271 3.702178 4.016277 4.570143 4.378381 21 H 4.311854 4.511931 3.490209 3.859893 4.389316 22 H 4.237454 4.021017 1.131348 2.057343 3.084659 23 H 2.619396 3.238921 2.227584 3.106316 3.064281 16 17 18 19 20 16 C 0.000000 17 H 3.093053 0.000000 18 H 3.018641 1.853593 0.000000 19 O 1.414240 2.067063 2.084423 0.000000 20 H 3.467672 5.436291 4.050396 3.812937 0.000000 21 H 4.031250 5.455337 4.049039 4.549157 2.580052 22 H 2.221798 3.544823 3.929190 3.103372 5.027695 23 H 1.122939 3.511738 3.914594 2.029279 4.389757 21 22 23 21 H 0.000000 22 H 4.418052 0.000000 23 H 5.048908 2.322092 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032277 -0.681079 -0.697057 2 6 0 0.830957 -1.317838 -0.008201 3 6 0 0.761663 -0.756075 1.440748 4 6 0 0.733280 0.784149 1.437130 5 6 0 0.817226 1.321611 -0.014667 6 6 0 2.005508 0.666733 -0.724657 7 1 0 2.802647 -1.309242 -1.116465 8 1 0 0.889173 -2.421651 0.062191 9 1 0 -0.290665 -1.050042 1.793816 10 1 0 -0.326459 1.042450 1.802642 11 1 0 0.933707 2.425085 0.008561 12 1 0 2.735565 1.303292 -1.204401 13 6 0 -0.399106 -0.784554 -0.775970 14 8 0 -1.660537 -1.188386 -0.232606 15 6 0 -2.384284 -0.012652 0.209966 16 6 0 -0.416880 0.799726 -0.779604 17 1 0 -3.362735 -0.009434 -0.295686 18 1 0 -2.435757 -0.020188 1.309432 19 8 0 -1.663681 1.165479 -0.221225 20 1 0 1.278289 1.329104 2.198803 21 1 0 1.310075 -1.250548 2.231206 22 1 0 -0.385942 -1.148595 -1.847067 23 1 0 -0.437999 1.172898 -1.838513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9733432 1.1678077 1.0608171 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8844220146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009067 0.001891 0.003331 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.931290918399E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9975 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 -0.000608698 0.009698598 -0.001499484 2 6 0.000514333 -0.004107218 -0.021074940 3 6 0.021738075 0.025676900 0.016043443 4 6 0.018310902 0.021438512 0.015747176 5 6 -0.001693589 -0.012895170 -0.011481888 6 6 0.006478512 -0.003305179 0.000675315 7 1 0.000951314 0.000881100 -0.000108743 8 1 -0.003537023 0.001877374 0.005389105 9 1 -0.005689949 -0.006013567 -0.002777929 10 1 -0.009210851 -0.006162653 -0.002479310 11 1 0.001468141 0.002488303 0.006027312 12 1 0.002267315 -0.000366274 -0.001222247 13 6 -0.019999196 -0.000175284 0.009983157 14 8 -0.000100646 0.007276055 -0.004884819 15 6 0.000406603 -0.002695460 -0.000471973 16 6 -0.011470908 -0.018186174 0.012591339 17 1 -0.001168425 -0.001238135 -0.000539701 18 1 -0.001666869 -0.000689103 0.000120075 19 8 0.013136245 0.008561954 0.000994675 20 1 -0.009165744 -0.014514534 -0.004343351 21 1 -0.014197230 -0.010823330 -0.006343040 22 1 0.009545072 0.001157529 -0.005153812 23 1 0.003692618 0.002115753 -0.005190360 ------------------------------------------------------------------- Cartesian Forces: Max 0.025676900 RMS 0.009280419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012497831 RMS 0.003139960 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.70D-02 DEPred=-2.95D-02 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 7.31D-01 DXNew= 2.4000D+00 2.1936D+00 Trust test= 9.15D-01 RLast= 7.31D-01 DXMaxT set to 2.19D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.00648 0.00733 0.00766 0.01192 Eigenvalues --- 0.01420 0.01443 0.02603 0.02793 0.03347 Eigenvalues --- 0.04067 0.04417 0.04546 0.04879 0.04975 Eigenvalues --- 0.05230 0.05487 0.05510 0.06459 0.06646 Eigenvalues --- 0.07165 0.07380 0.07685 0.08304 0.08849 Eigenvalues --- 0.09055 0.09777 0.10051 0.10172 0.10468 Eigenvalues --- 0.11159 0.11686 0.12055 0.15361 0.15993 Eigenvalues --- 0.16109 0.16581 0.16769 0.19022 0.20244 Eigenvalues --- 0.21955 0.22983 0.24706 0.25957 0.26882 Eigenvalues --- 0.29291 0.29689 0.30623 0.31536 0.31707 Eigenvalues --- 0.33230 0.33697 0.33726 0.33909 0.34683 Eigenvalues --- 0.36895 0.37170 0.37206 0.37231 0.37333 Eigenvalues --- 0.39431 0.42175 0.50164 RFO step: Lambda=-2.25650835D-02 EMin= 4.27589077D-03 Quartic linear search produced a step of 0.64500. Iteration 1 RMS(Cart)= 0.05319003 RMS(Int)= 0.01453953 Iteration 2 RMS(Cart)= 0.01171317 RMS(Int)= 0.00437837 Iteration 3 RMS(Cart)= 0.00028259 RMS(Int)= 0.00436737 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00436737 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00436737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88030 -0.00606 0.01697 -0.03086 -0.01473 2.86557 R2 2.54803 -0.01065 0.00855 -0.02462 -0.01765 2.53039 R3 2.03877 -0.00116 0.00040 -0.00160 -0.00120 2.03757 R4 2.93962 -0.00558 0.02107 -0.05578 -0.03265 2.90698 R5 2.09303 -0.00133 0.00082 -0.00946 -0.00863 2.08440 R6 2.91956 0.00173 0.03089 -0.01762 0.01310 2.93267 R7 2.91110 -0.00674 0.01186 -0.02920 -0.01283 2.89827 R8 2.16987 -0.00832 0.00358 -0.03710 -0.03351 2.13635 R9 2.04412 0.00397 0.01029 0.00932 0.01961 2.06373 R10 2.92976 -0.00534 0.06442 -0.07507 -0.00955 2.92021 R11 2.17390 -0.01067 0.00244 -0.04078 -0.03834 2.13556 R12 2.04768 0.00351 0.01133 0.00485 0.01618 2.06386 R13 2.89379 -0.00656 0.00943 -0.04474 -0.03580 2.85799 R14 2.09731 -0.00219 0.00685 -0.01412 -0.00727 2.09004 R15 2.91564 0.00215 0.04301 -0.02133 0.01986 2.93550 R16 2.04261 -0.00177 0.00133 -0.00395 -0.00262 2.03998 R17 2.70537 0.00057 -0.01856 0.01474 -0.00294 2.70243 R18 2.99405 -0.00762 0.00787 -0.04806 -0.04109 2.95296 R19 2.13794 -0.00932 -0.00522 -0.03041 -0.03563 2.10231 R20 2.73980 -0.00456 -0.00463 -0.01080 -0.01687 2.72293 R21 2.08133 -0.00130 -0.00353 -0.00106 -0.00459 2.07673 R22 2.08001 -0.00134 -0.00385 -0.00130 -0.00516 2.07486 R23 2.73403 -0.00373 -0.00072 -0.01285 -0.01540 2.71862 R24 2.67253 0.01250 -0.03750 0.11182 0.07452 2.74705 R25 2.12205 -0.00536 0.00095 -0.02013 -0.01918 2.10286 A1 1.99457 0.00158 0.00966 -0.00258 0.00608 2.00065 A2 2.08891 -0.00135 -0.01377 0.00005 -0.01367 2.07525 A3 2.19966 -0.00022 0.00480 0.00258 0.00745 2.20710 A4 1.88096 0.00002 0.00505 0.00507 0.01018 1.89114 A5 1.98629 -0.00006 -0.00271 -0.01757 -0.02139 1.96490 A6 1.83249 -0.00082 -0.01826 0.00992 -0.00789 1.82461 A7 1.87868 0.00101 0.01397 0.02623 0.03964 1.91832 A8 1.87839 0.00161 0.01013 0.00392 0.01668 1.89507 A9 2.00141 -0.00161 -0.00651 -0.02578 -0.03563 1.96578 A10 1.93874 -0.00112 0.01727 -0.01889 -0.00454 1.93421 A11 1.80779 0.00202 0.07079 0.02251 0.09134 1.89913 A12 2.08633 -0.00463 -0.08219 -0.04464 -0.13971 1.94661 A13 1.81296 0.00230 0.00894 0.06044 0.06375 1.87671 A14 2.05794 0.00095 -0.00032 -0.03379 -0.06450 1.99344 A15 1.69402 0.00302 0.03289 0.06556 0.11198 1.80600 A16 1.92603 0.00067 -0.01813 0.01303 -0.00577 1.92026 A17 1.81391 0.00185 0.03515 0.05187 0.08497 1.89888 A18 2.08508 -0.00178 -0.00816 -0.05487 -0.08454 2.00054 A19 1.84374 0.00064 0.06105 -0.00511 0.05417 1.89792 A20 2.04502 -0.00315 -0.04274 -0.04107 -0.10157 1.94345 A21 1.69822 0.00352 0.01964 0.06925 0.09816 1.79638 A22 1.90491 -0.00067 0.00721 -0.00972 -0.00327 1.90164 A23 1.90791 0.00038 -0.00506 0.01631 0.01047 1.91838 A24 1.87936 0.00062 0.00367 -0.00039 0.00589 1.88525 A25 1.93206 0.00062 0.00297 0.00071 0.00375 1.93582 A26 1.81951 0.00025 -0.01779 0.02541 0.00847 1.82799 A27 2.01599 -0.00121 0.00898 -0.03213 -0.02499 1.99100 A28 2.01905 0.00003 -0.00144 -0.01044 -0.01228 2.00677 A29 2.19488 0.00012 0.01254 0.00277 0.01541 2.21028 A30 2.06922 -0.00015 -0.01080 0.00762 -0.00309 2.06613 A31 1.99934 -0.00128 -0.04093 -0.01832 -0.06258 1.93676 A32 1.93395 -0.00122 -0.00854 -0.00790 -0.01700 1.91695 A33 1.92853 0.00106 0.01462 0.01117 0.02528 1.95380 A34 1.84736 -0.00016 -0.00600 0.00198 -0.00611 1.84125 A35 1.85336 -0.00011 0.01716 -0.01566 0.00194 1.85529 A36 1.89622 0.00187 0.02976 0.03078 0.05968 1.95590 A37 1.90388 0.00274 0.00069 0.02552 0.02858 1.93246 A38 1.88147 -0.00021 -0.00403 -0.00094 -0.00494 1.87652 A39 1.89938 -0.00045 -0.00446 0.00259 -0.00131 1.89807 A40 1.89732 0.00040 -0.00070 -0.00972 -0.01191 1.88541 A41 2.00101 0.00121 0.00924 0.00855 0.01776 2.01877 A42 1.87892 -0.00019 -0.00090 0.00070 -0.00038 1.87854 A43 1.90347 -0.00077 0.00051 -0.00221 -0.00098 1.90249 A44 1.90511 -0.00080 0.01118 -0.00330 0.00732 1.91243 A45 2.00638 -0.00054 -0.05905 -0.00515 -0.06613 1.94025 A46 1.94997 -0.00020 0.00403 0.00249 0.00472 1.95468 A47 1.84169 -0.00058 0.00663 -0.00973 -0.00280 1.83889 A48 1.91205 0.00177 0.02721 0.02321 0.04939 1.96144 A49 1.84397 0.00050 0.01602 -0.00648 0.00831 1.85228 A50 1.92429 -0.00233 -0.00052 -0.00806 -0.00780 1.91649 D1 -1.00097 0.00038 0.01828 0.00237 0.01790 -0.98307 D2 -3.08296 -0.00085 -0.00095 -0.02320 -0.02548 -3.10844 D3 0.99776 0.00184 0.02348 0.01378 0.03765 1.03540 D4 2.15027 -0.00036 -0.00658 -0.00266 -0.01095 2.13932 D5 0.06828 -0.00159 -0.02581 -0.02824 -0.05433 0.01395 D6 -2.13419 0.00110 -0.00138 0.00875 0.00880 -2.12539 D7 0.04376 -0.00092 -0.01178 -0.02031 -0.03227 0.01149 D8 -3.08855 -0.00115 -0.02802 -0.01353 -0.04138 -3.12993 D9 -3.10819 -0.00013 0.01434 -0.01492 -0.00101 -3.10921 D10 0.04268 -0.00036 -0.00191 -0.00814 -0.01012 0.03256 D11 0.95391 -0.00135 -0.01499 -0.00276 -0.01563 0.93828 D12 2.89031 0.00186 0.03269 0.07021 0.10800 2.99830 D13 -1.53600 0.00495 0.09606 0.14662 0.23242 -1.30358 D14 3.10313 -0.00081 -0.00734 -0.00544 -0.01114 3.09198 D15 -1.24366 0.00239 0.04035 0.06753 0.11249 -1.13117 D16 0.61322 0.00548 0.10372 0.14393 0.23691 0.85013 D17 -1.01413 -0.00118 -0.00122 -0.01853 -0.01969 -1.03382 D18 0.92226 0.00202 0.04647 0.05444 0.10394 1.02620 D19 2.77914 0.00511 0.10984 0.13085 0.22836 3.00751 D20 -3.06984 0.00184 0.03936 0.01093 0.04734 -3.02250 D21 -0.98150 -0.00016 -0.00696 -0.00512 -0.01197 -0.99346 D22 1.12122 0.00208 0.03398 0.03571 0.06976 1.19098 D23 -1.06932 0.00218 0.04114 0.02312 0.06255 -1.00678 D24 1.01902 0.00018 -0.00518 0.00706 0.00325 1.02226 D25 3.12173 0.00242 0.03576 0.04790 0.08497 -3.07648 D26 1.02027 0.00359 0.06189 0.04295 0.10164 1.12191 D27 3.10861 0.00159 0.01556 0.02690 0.04234 -3.13223 D28 -1.07186 0.00383 0.05651 0.06773 0.12407 -0.94779 D29 -0.02398 0.00042 0.00066 0.01344 0.01407 -0.00991 D30 1.94553 0.00237 0.08038 0.03942 0.12205 2.06759 D31 -2.47210 0.00715 0.12406 0.13527 0.25624 -2.21586 D32 -1.95706 -0.00260 -0.08945 -0.03522 -0.12648 -2.08354 D33 0.01246 -0.00065 -0.00973 -0.00924 -0.01849 -0.00604 D34 1.87801 0.00413 0.03395 0.08662 0.11569 1.99371 D35 2.47765 -0.00805 -0.13400 -0.13784 -0.27126 2.20639 D36 -1.83601 -0.00609 -0.05428 -0.11186 -0.16328 -1.99929 D37 0.02954 -0.00132 -0.01060 -0.01601 -0.02909 0.00045 D38 -0.89383 -0.00010 0.00239 -0.02772 -0.02698 -0.92081 D39 -3.00928 -0.00068 -0.00262 -0.03264 -0.03607 -3.04535 D40 1.07124 0.00017 -0.01294 -0.00303 -0.01569 1.05554 D41 -2.84414 -0.00287 -0.06062 -0.09100 -0.15476 -2.99890 D42 1.32359 -0.00344 -0.06563 -0.09592 -0.16384 1.15974 D43 -0.87908 -0.00259 -0.07595 -0.06632 -0.14347 -1.02255 D44 1.57191 -0.00611 -0.10678 -0.15320 -0.25498 1.31693 D45 -0.54355 -0.00668 -0.11179 -0.15812 -0.26407 -0.80762 D46 -2.74621 -0.00583 -0.12211 -0.12852 -0.24370 -2.98991 D47 0.93327 0.00042 0.00495 0.02491 0.03212 0.96539 D48 -2.21690 0.00063 0.02044 0.01862 0.04053 -2.17637 D49 3.03396 0.00084 0.00511 0.03930 0.04534 3.07931 D50 -0.11621 0.00105 0.02060 0.03301 0.05376 -0.06245 D51 -1.07079 -0.00012 0.00636 0.01693 0.02256 -1.04823 D52 2.06223 0.00010 0.02185 0.01064 0.03098 2.09320 D53 -1.04999 -0.00018 0.00362 -0.00476 -0.00155 -1.05154 D54 1.01475 -0.00184 -0.01903 -0.02287 -0.04082 0.97393 D55 3.11581 -0.00173 -0.03968 -0.03332 -0.07307 3.04274 D56 0.97203 -0.00056 0.00495 -0.00385 0.00143 0.97346 D57 3.03677 -0.00221 -0.01770 -0.02196 -0.03784 2.99893 D58 -1.14535 -0.00210 -0.03834 -0.03241 -0.07009 -1.21544 D59 3.09583 -0.00032 0.00137 -0.00378 -0.00262 3.09321 D60 -1.12261 -0.00198 -0.02128 -0.02190 -0.04189 -1.16450 D61 0.97845 -0.00187 -0.04193 -0.03234 -0.07414 0.90431 D62 2.04146 -0.00215 -0.04421 -0.01849 -0.06008 1.98138 D63 -0.09460 0.00031 -0.00002 0.00154 0.00077 -0.09383 D64 -2.10820 -0.00169 -0.03844 -0.02722 -0.06534 -2.17354 D65 0.00602 0.00083 0.00144 0.00818 0.00948 0.01550 D66 -2.15921 0.00228 0.06215 0.02216 0.08592 -2.07328 D67 2.14628 0.00120 0.02924 0.02399 0.05423 2.20051 D68 2.18327 -0.00159 -0.06006 -0.01788 -0.07942 2.10385 D69 0.01804 -0.00014 0.00065 -0.00390 -0.00297 0.01507 D70 -1.95965 -0.00122 -0.03226 -0.00206 -0.03467 -1.99432 D71 -2.11579 -0.00094 -0.03018 -0.02082 -0.05195 -2.16774 D72 2.00217 0.00052 0.03053 -0.00684 0.02450 2.02666 D73 0.02447 -0.00057 -0.00237 -0.00501 -0.00720 0.01727 D74 2.17037 -0.00046 -0.00416 -0.00434 -0.00832 2.16205 D75 -1.93276 0.00061 0.00181 0.00721 0.00954 -1.92323 D76 0.13839 -0.00034 -0.00054 0.00046 0.00088 0.13927 D77 -0.12762 0.00066 0.00111 -0.00033 0.00020 -0.12742 D78 -2.16123 0.00079 0.00673 0.00550 0.01236 -2.14888 D79 1.94096 -0.00009 -0.00437 -0.00409 -0.00871 1.93225 D80 -2.03395 0.00140 0.01678 0.01722 0.03222 -2.00173 D81 0.06607 -0.00033 -0.00103 0.00321 0.00246 0.06853 D82 2.09082 0.00163 0.03882 0.02220 0.06118 2.15199 Item Value Threshold Converged? Maximum Force 0.012498 0.000450 NO RMS Force 0.003140 0.000300 NO Maximum Displacement 0.329776 0.001800 NO RMS Displacement 0.060436 0.001200 NO Predicted change in Energy=-1.755553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659458 0.863683 0.570925 2 6 0 0.732790 1.237284 1.041591 3 6 0 1.514873 1.799787 -0.157709 4 6 0 0.742947 2.946157 -0.822694 5 6 0 -0.597477 3.176916 -0.089215 6 6 0 -1.341988 1.863402 -0.001522 7 1 0 -0.999255 -0.151110 0.702556 8 1 0 1.276493 0.381934 1.476802 9 1 0 2.496925 2.220184 0.212282 10 1 0 1.361421 3.889506 -0.754247 11 1 0 -1.196157 3.934864 -0.628046 12 1 0 -2.346532 1.815781 -0.393911 13 6 0 0.504346 2.382304 2.063909 14 8 0 1.748220 2.950214 2.482637 15 6 0 1.867271 4.311133 2.024436 16 6 0 -0.280431 3.550578 1.384862 17 1 0 2.044837 4.942662 2.906111 18 1 0 2.639225 4.354843 1.244879 19 8 0 0.604712 4.701513 1.455914 20 1 0 0.592841 2.829964 -1.898218 21 1 0 1.819874 1.007435 -0.844578 22 1 0 -0.000385 2.020853 2.987078 23 1 0 -1.197125 3.830243 1.950329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516397 0.000000 3 C 2.476876 1.538305 0.000000 4 C 2.871518 2.529013 1.533701 0.000000 5 C 2.406382 2.609695 2.522538 1.545308 0.000000 6 C 1.339022 2.405163 2.861834 2.488702 1.512385 7 H 1.078236 2.245565 3.296498 3.867133 3.444428 8 H 2.191028 1.103016 2.176869 3.485340 3.711617 9 H 3.454197 2.183121 1.130510 2.162094 3.252931 10 H 3.872420 3.264122 2.178607 1.130090 2.187997 11 H 3.340320 3.712878 3.482736 2.185304 1.106003 12 H 2.164167 3.446382 3.868656 3.317603 2.237124 13 C 2.426860 1.551900 2.509198 2.950820 2.545853 14 O 3.715531 2.458016 2.889526 3.454823 3.488282 15 C 4.514639 3.420757 3.345564 3.351628 3.439324 16 C 2.832942 2.548683 2.944131 2.507176 1.553398 17 H 5.422580 4.350601 4.421031 4.425487 4.367111 18 H 4.850126 3.659918 3.124057 3.139287 3.693719 19 O 4.136456 3.491268 3.442700 2.879659 2.481346 20 H 3.395759 3.346445 2.222786 1.092147 2.193108 21 H 2.858567 2.189113 1.092080 2.217858 3.334788 22 H 2.758843 2.221812 3.497794 3.990376 3.340147 23 H 3.315467 3.357650 3.990177 3.497878 2.223996 6 7 8 9 10 6 C 0.000000 7 H 2.161353 0.000000 8 H 3.352108 2.462240 0.000000 9 H 3.861380 4.252844 2.543153 0.000000 10 H 3.461230 4.901188 4.157866 2.238344 0.000000 11 H 2.169045 4.301681 4.813283 4.157539 2.561092 12 H 1.079512 2.624130 4.322245 4.897968 4.263695 13 C 2.818548 3.245348 2.223147 2.724918 3.308812 14 O 4.111155 4.509492 2.798266 2.499603 3.392536 15 C 4.516108 5.465890 4.010925 2.837681 2.855649 16 C 2.428071 3.832068 3.531681 3.295239 2.717781 17 H 5.422800 6.329982 4.840818 3.856551 3.869679 18 H 4.859100 5.816895 4.206523 2.375558 2.417814 19 O 3.737463 5.166063 4.371554 3.359179 2.473211 20 H 2.876675 4.264457 4.225043 2.907160 1.738395 21 H 3.382425 3.418090 2.464816 1.745311 2.919704 22 H 3.279698 3.306691 2.568541 3.738420 4.398169 23 H 2.774738 4.176992 4.270111 4.388520 3.723494 11 12 13 14 15 11 H 0.000000 12 H 2.422540 0.000000 13 C 3.542425 3.806486 0.000000 14 O 4.394911 5.131127 1.430062 0.000000 15 C 4.069622 5.461806 2.362097 1.440910 0.000000 16 C 2.244555 3.231460 1.562640 2.383479 2.366457 17 H 4.899997 6.320732 3.104489 2.058437 1.098959 18 H 4.288868 5.830116 3.019839 2.073384 1.097968 19 O 2.858980 4.523178 2.399679 2.329983 1.438634 20 H 2.456553 3.454189 3.988318 4.532246 4.382379 21 H 4.208702 4.267959 3.475655 3.853555 4.375833 22 H 4.261741 4.120382 1.112494 2.043476 3.108086 23 H 2.580498 3.297675 2.237059 3.119754 3.102784 16 17 18 19 20 16 C 0.000000 17 H 3.107888 0.000000 18 H 3.031638 1.859710 0.000000 19 O 1.453677 2.057957 2.074599 0.000000 20 H 3.472823 5.445490 4.048704 3.840968 0.000000 21 H 3.981113 5.440983 4.030175 4.518307 2.436674 22 H 2.232842 3.567416 3.930689 3.145877 4.987253 23 H 1.112787 3.558274 3.935791 2.061595 4.360717 21 22 23 21 H 0.000000 22 H 4.361416 0.000000 23 H 4.988190 2.404356 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020035 -0.688744 -0.648492 2 6 0 0.803075 -1.305351 0.013523 3 6 0 0.686162 -0.736493 1.437993 4 6 0 0.684588 0.797023 1.414199 5 6 0 0.815876 1.303768 -0.039743 6 6 0 2.019360 0.649881 -0.681122 7 1 0 2.794521 -1.338407 -1.023596 8 1 0 0.854083 -2.406523 0.051789 9 1 0 -0.297018 -1.071084 1.884601 10 1 0 -0.294451 1.166826 1.840616 11 1 0 0.914217 2.405364 -0.047328 12 1 0 2.779170 1.284187 -1.112040 13 6 0 -0.398263 -0.791949 -0.824090 14 8 0 -1.639762 -1.167041 -0.221544 15 6 0 -2.352232 -0.004434 0.244239 16 6 0 -0.400097 0.770536 -0.846041 17 1 0 -3.343855 -0.012411 -0.229396 18 1 0 -2.349599 -0.005256 1.342204 19 8 0 -1.654527 1.162892 -0.225044 20 1 0 1.426557 1.262985 2.066231 21 1 0 1.431112 -1.173353 2.106455 22 1 0 -0.405436 -1.224312 -1.849104 23 1 0 -0.426009 1.179750 -1.880530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9995348 1.1864849 1.0799856 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.2602154778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006279 0.001899 0.002296 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109982464227 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 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 0.000313064 -0.004386112 -0.001418645 2 6 -0.003582763 -0.001698547 -0.000245936 3 6 0.017703744 0.008570069 0.002008797 4 6 0.007058696 0.013207664 0.000338694 5 6 0.000190583 0.001210325 -0.000611849 6 6 -0.003683904 -0.002111626 -0.002563096 7 1 -0.000620922 0.000018775 0.000287846 8 1 0.000791479 -0.000354969 0.003828940 9 1 -0.006716887 -0.005081524 -0.000576019 10 1 -0.006162347 -0.006038864 0.000556000 11 1 0.000754514 0.004298947 0.003783446 12 1 0.000403091 -0.001355814 -0.000344838 13 6 -0.006722587 0.000952727 0.000080521 14 8 0.005958422 0.002604619 0.004651738 15 6 -0.002899754 -0.002070926 -0.000998091 16 6 0.000187121 0.003777398 0.001169138 17 1 0.000391079 0.000217382 0.000361347 18 1 0.000279774 0.000112387 -0.000336691 19 8 -0.005273212 -0.005205471 0.001022830 20 1 -0.002021260 -0.006530554 -0.002957173 21 1 -0.004160554 -0.003003617 -0.004808239 22 1 0.003950478 0.000219032 -0.000763128 23 1 0.003862146 0.002648698 -0.002465592 ------------------------------------------------------------------- Cartesian Forces: Max 0.017703744 RMS 0.004207203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008379823 RMS 0.001833447 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.69D-02 DEPred=-1.76D-02 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 9.59D-01 DXNew= 3.6892D+00 2.8781D+00 Trust test= 9.60D-01 RLast= 9.59D-01 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.00655 0.00740 0.00777 0.01194 Eigenvalues --- 0.01440 0.01522 0.02631 0.03136 0.03585 Eigenvalues --- 0.04112 0.04352 0.04474 0.04908 0.05018 Eigenvalues --- 0.05170 0.05275 0.05503 0.06615 0.06849 Eigenvalues --- 0.07292 0.07672 0.07751 0.08337 0.08579 Eigenvalues --- 0.08710 0.08997 0.09759 0.09927 0.10262 Eigenvalues --- 0.10902 0.11573 0.11926 0.15404 0.15997 Eigenvalues --- 0.16076 0.16564 0.17736 0.18926 0.20206 Eigenvalues --- 0.22043 0.23119 0.24933 0.25940 0.26812 Eigenvalues --- 0.29402 0.29743 0.30593 0.31536 0.31753 Eigenvalues --- 0.33115 0.33710 0.33726 0.33927 0.34489 Eigenvalues --- 0.36732 0.37168 0.37226 0.37317 0.37430 Eigenvalues --- 0.39436 0.42078 0.50915 RFO step: Lambda=-4.92958466D-03 EMin= 4.27621946D-03 Quartic linear search produced a step of 0.26539. Iteration 1 RMS(Cart)= 0.03404630 RMS(Int)= 0.00216011 Iteration 2 RMS(Cart)= 0.00153973 RMS(Int)= 0.00134896 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00134895 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86557 0.00225 -0.00391 0.01054 0.00657 2.87215 R2 2.53039 0.00169 -0.00468 0.00341 -0.00160 2.52879 R3 2.03757 0.00021 -0.00032 0.00037 0.00005 2.03762 R4 2.90698 0.00565 -0.00866 0.02988 0.02187 2.92884 R5 2.08440 0.00218 -0.00229 0.00846 0.00617 2.09057 R6 2.93267 0.00404 0.00348 0.01135 0.01465 2.94732 R7 2.89827 0.00209 -0.00340 0.01409 0.01200 2.91028 R8 2.13635 -0.00791 -0.00889 -0.02542 -0.03431 2.10204 R9 2.06373 0.00404 0.00520 0.01178 0.01698 2.08071 R10 2.92021 0.00202 -0.00253 0.00921 0.00693 2.92714 R11 2.13556 -0.00838 -0.01017 -0.02707 -0.03724 2.09832 R12 2.06386 0.00388 0.00429 0.01170 0.01599 2.07985 R13 2.85799 0.00533 -0.00950 0.03283 0.02311 2.88111 R14 2.09004 0.00069 -0.00193 0.00280 0.00088 2.09092 R15 2.93550 0.00069 0.00527 -0.00290 0.00188 2.93738 R16 2.03998 -0.00019 -0.00070 -0.00113 -0.00182 2.03816 R17 2.70243 0.00499 -0.00078 0.03506 0.03441 2.73683 R18 2.95296 0.00234 -0.01090 0.00237 -0.00925 2.94371 R19 2.10231 -0.00250 -0.00946 -0.00856 -0.01801 2.08429 R20 2.72293 -0.00127 -0.00448 -0.00730 -0.01196 2.71096 R21 2.07673 0.00048 -0.00122 0.00166 0.00044 2.07718 R22 2.07486 0.00044 -0.00137 0.00161 0.00024 2.07510 R23 2.71862 -0.00017 -0.00409 -0.00201 -0.00636 2.71227 R24 2.74705 -0.00763 0.01978 -0.05754 -0.03774 2.70931 R25 2.10286 -0.00377 -0.00509 -0.01257 -0.01766 2.08520 A1 2.00065 -0.00013 0.00161 -0.00288 -0.00151 1.99915 A2 2.07525 0.00049 -0.00363 0.00718 0.00361 2.07885 A3 2.20710 -0.00034 0.00198 -0.00401 -0.00198 2.20512 A4 1.89114 -0.00025 0.00270 -0.00924 -0.00674 1.88439 A5 1.96490 -0.00044 -0.00568 0.00402 -0.00177 1.96313 A6 1.82461 0.00105 -0.00209 0.01762 0.01559 1.84019 A7 1.91832 0.00056 0.01052 0.00744 0.01778 1.93610 A8 1.89507 -0.00016 0.00443 0.00473 0.01006 1.90513 A9 1.96578 -0.00074 -0.00946 -0.02404 -0.03428 1.93150 A10 1.93421 -0.00144 -0.00120 -0.01474 -0.01689 1.91731 A11 1.89913 -0.00087 0.02424 -0.01160 0.01165 1.91078 A12 1.94661 0.00048 -0.03708 0.00727 -0.03687 1.90974 A13 1.87671 0.00186 0.01692 0.03700 0.05333 1.93005 A14 1.99344 -0.00087 -0.01712 -0.03753 -0.06284 1.93060 A15 1.80600 0.00108 0.02972 0.02466 0.05859 1.86458 A16 1.92026 0.00104 -0.00153 0.00574 0.00401 1.92427 A17 1.89888 0.00026 0.02255 0.01678 0.03902 1.93790 A18 2.00054 -0.00195 -0.02244 -0.03997 -0.06782 1.93272 A19 1.89792 -0.00146 0.01438 -0.01130 0.00153 1.89945 A20 1.94345 0.00011 -0.02696 -0.00210 -0.03508 1.90837 A21 1.79638 0.00200 0.02605 0.03379 0.06332 1.85970 A22 1.90164 -0.00117 -0.00087 -0.01722 -0.01837 1.88326 A23 1.91838 0.00053 0.00278 0.01041 0.01287 1.93125 A24 1.88525 0.00069 0.00156 0.00775 0.01003 1.89528 A25 1.93582 0.00103 0.00100 0.02694 0.02830 1.96412 A26 1.82799 0.00095 0.00225 0.01630 0.01883 1.84682 A27 1.99100 -0.00204 -0.00663 -0.04426 -0.05139 1.93960 A28 2.00677 -0.00033 -0.00326 -0.00412 -0.00772 1.99905 A29 2.21028 -0.00105 0.00409 -0.01021 -0.00595 2.20433 A30 2.06613 0.00138 -0.00082 0.01433 0.01368 2.07981 A31 1.93676 0.00103 -0.01661 0.01785 0.00074 1.93750 A32 1.91695 -0.00035 -0.00451 -0.00002 -0.00461 1.91234 A33 1.95380 -0.00040 0.00671 -0.00370 0.00262 1.95642 A34 1.84125 0.00002 -0.00162 -0.00179 -0.00373 1.83752 A35 1.85529 -0.00130 0.00051 -0.02519 -0.02454 1.83075 A36 1.95590 0.00103 0.01584 0.01281 0.02842 1.98432 A37 1.93246 -0.00362 0.00759 -0.02396 -0.01608 1.91638 A38 1.87652 -0.00068 -0.00131 -0.00179 -0.00315 1.87337 A39 1.89807 -0.00020 -0.00035 0.00062 0.00043 1.89850 A40 1.88541 0.00191 -0.00316 0.00765 0.00422 1.88963 A41 2.01877 -0.00012 0.00471 -0.00427 0.00044 2.01921 A42 1.87854 -0.00019 -0.00010 0.00003 -0.00006 1.87848 A43 1.90249 -0.00054 -0.00026 -0.00134 -0.00152 1.90097 A44 1.91243 0.00026 0.00194 -0.00061 0.00114 1.91356 A45 1.94025 0.00026 -0.01755 0.01172 -0.00618 1.93407 A46 1.95468 -0.00022 0.00125 0.00106 0.00158 1.95626 A47 1.83889 0.00012 -0.00074 0.00522 0.00457 1.84346 A48 1.96144 0.00102 0.01311 0.01682 0.02976 1.99120 A49 1.85228 -0.00146 0.00221 -0.03446 -0.03241 1.81987 A50 1.91649 0.00154 -0.00207 0.01044 0.00838 1.92487 D1 -0.98307 -0.00089 0.00475 -0.01895 -0.01493 -0.99800 D2 -3.10844 -0.00113 -0.00676 -0.02453 -0.03153 -3.13997 D3 1.03540 -0.00066 0.00999 -0.00899 0.00126 1.03666 D4 2.13932 -0.00021 -0.00291 -0.00346 -0.00693 2.13239 D5 0.01395 -0.00046 -0.01442 -0.00904 -0.02353 -0.00957 D6 -2.12539 0.00001 0.00234 0.00650 0.00926 -2.11613 D7 0.01149 -0.00027 -0.00857 -0.00373 -0.01241 -0.00093 D8 -3.12993 0.00035 -0.01098 -0.00190 -0.01286 3.14040 D9 -3.10921 -0.00101 -0.00027 -0.02074 -0.02116 -3.13037 D10 0.03256 -0.00040 -0.00269 -0.01890 -0.02161 0.01095 D11 0.93828 0.00102 -0.00415 0.02050 0.01705 0.95533 D12 2.99830 0.00191 0.02866 0.04990 0.07960 3.07791 D13 -1.30358 0.00297 0.06168 0.07684 0.13630 -1.16727 D14 3.09198 0.00066 -0.00296 0.02419 0.02175 3.11374 D15 -1.13117 0.00155 0.02985 0.05359 0.08430 -1.04687 D16 0.85013 0.00261 0.06287 0.08053 0.14100 0.99114 D17 -1.03382 -0.00001 -0.00523 0.00221 -0.00284 -1.03666 D18 1.02620 0.00088 0.02758 0.03160 0.05971 1.08592 D19 3.00751 0.00194 0.06060 0.05854 0.11641 3.12392 D20 -3.02250 -0.00020 0.01256 -0.00225 0.00980 -3.01270 D21 -0.99346 0.00022 -0.00318 0.00610 0.00291 -0.99056 D22 1.19098 0.00101 0.01851 0.02005 0.03849 1.22947 D23 -1.00678 -0.00003 0.01660 -0.00198 0.01457 -0.99221 D24 1.02226 0.00039 0.00086 0.00637 0.00767 1.02994 D25 -3.07648 0.00118 0.02255 0.02032 0.04326 -3.03322 D26 1.12191 0.00007 0.02697 -0.00502 0.02144 1.14335 D27 -3.13223 0.00050 0.01124 0.00333 0.01454 -3.11769 D28 -0.94779 0.00129 0.03293 0.01728 0.05012 -0.89767 D29 -0.00991 0.00045 0.00373 -0.00018 0.00321 -0.00670 D30 2.06759 -0.00055 0.03239 -0.00038 0.03224 2.09983 D31 -2.21586 0.00097 0.06800 0.02944 0.09482 -2.12104 D32 -2.08354 0.00119 -0.03357 -0.00021 -0.03418 -2.11772 D33 -0.00604 0.00019 -0.00491 -0.00040 -0.00515 -0.01119 D34 1.99371 0.00171 0.03070 0.02941 0.05742 2.05113 D35 2.20639 -0.00083 -0.07199 -0.03335 -0.10301 2.10338 D36 -1.99929 -0.00183 -0.04333 -0.03355 -0.07398 -2.07327 D37 0.00045 -0.00031 -0.00772 -0.00373 -0.01140 -0.01096 D38 -0.92081 -0.00084 -0.00716 -0.01360 -0.02093 -0.94174 D39 -3.04535 -0.00171 -0.00957 -0.04242 -0.05217 -3.09752 D40 1.05554 0.00004 -0.00416 0.00081 -0.00312 1.05242 D41 -2.99890 -0.00089 -0.04107 -0.03058 -0.07226 -3.07116 D42 1.15974 -0.00176 -0.04348 -0.05940 -0.10350 1.05624 D43 -1.02255 -0.00001 -0.03808 -0.01617 -0.05445 -1.07700 D44 1.31693 -0.00252 -0.06767 -0.06356 -0.12987 1.18706 D45 -0.80762 -0.00339 -0.07008 -0.09237 -0.16111 -0.96873 D46 -2.98991 -0.00164 -0.06467 -0.04915 -0.11205 -3.10197 D47 0.96539 0.00109 0.00852 0.01882 0.02785 0.99323 D48 -2.17637 0.00053 0.01076 0.01715 0.02826 -2.14811 D49 3.07931 0.00164 0.01203 0.03753 0.04963 3.12893 D50 -0.06245 0.00108 0.01427 0.03585 0.05004 -0.01241 D51 -1.04823 0.00035 0.00599 0.00950 0.01537 -1.03286 D52 2.09320 -0.00021 0.00822 0.00783 0.01578 2.10898 D53 -1.05154 0.00016 -0.00041 0.00261 0.00206 -1.04948 D54 0.97393 0.00061 -0.01083 0.01548 0.00470 0.97864 D55 3.04274 -0.00120 -0.01939 -0.01954 -0.03899 3.00375 D56 0.97346 -0.00040 0.00038 -0.00561 -0.00503 0.96843 D57 2.99893 0.00006 -0.01004 0.00726 -0.00238 2.99655 D58 -1.21544 -0.00176 -0.01860 -0.02777 -0.04608 -1.26152 D59 3.09321 0.00035 -0.00070 0.01322 0.01233 3.10555 D60 -1.16450 0.00080 -0.01112 0.02609 0.01498 -1.14952 D61 0.90431 -0.00101 -0.01968 -0.00894 -0.02872 0.87559 D62 1.98138 0.00008 -0.01594 0.00035 -0.01523 1.96615 D63 -0.09383 -0.00006 0.00020 -0.00800 -0.00792 -0.10176 D64 -2.17354 -0.00063 -0.01734 -0.00971 -0.02692 -2.20045 D65 0.01550 -0.00042 0.00252 -0.00470 -0.00224 0.01326 D66 -2.07328 -0.00092 0.02280 -0.02118 0.00189 -2.07139 D67 2.20051 0.00024 0.01439 0.00843 0.02309 2.22360 D68 2.10385 0.00064 -0.02108 0.01543 -0.00588 2.09798 D69 0.01507 0.00013 -0.00079 -0.00105 -0.00175 0.01332 D70 -1.99432 0.00129 -0.00920 0.02855 0.01945 -1.97488 D71 -2.16774 -0.00038 -0.01379 -0.00917 -0.02324 -2.19098 D72 2.02666 -0.00089 0.00650 -0.02565 -0.01912 2.00755 D73 0.01727 0.00027 -0.00191 0.00396 0.00208 0.01935 D74 2.16205 0.00047 -0.00221 0.01748 0.01523 2.17728 D75 -1.92323 -0.00026 0.00253 0.01146 0.01400 -1.90923 D76 0.13927 0.00006 0.00023 0.01448 0.01479 0.15406 D77 -0.12742 -0.00043 0.00005 -0.01810 -0.01828 -0.14570 D78 -2.14888 -0.00052 0.00328 -0.01993 -0.01672 -2.16559 D79 1.93225 0.00011 -0.00231 -0.01379 -0.01623 1.91601 D80 -2.00173 -0.00052 0.00855 0.00224 0.01063 -1.99110 D81 0.06853 0.00000 0.00065 0.01074 0.01143 0.07996 D82 2.15199 0.00052 0.01624 0.01608 0.03209 2.18409 Item Value Threshold Converged? Maximum Force 0.008380 0.000450 NO RMS Force 0.001833 0.000300 NO Maximum Displacement 0.181623 0.001800 NO RMS Displacement 0.034295 0.001200 NO Predicted change in Energy=-3.698140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646264 0.859640 0.544634 2 6 0 0.736451 1.245871 1.043575 3 6 0 1.538630 1.807427 -0.157792 4 6 0 0.757086 2.959836 -0.815743 5 6 0 -0.585370 3.187550 -0.077311 6 6 0 -1.327364 1.856422 -0.032638 7 1 0 -0.983619 -0.156961 0.668601 8 1 0 1.269220 0.397267 1.512499 9 1 0 2.533715 2.159842 0.192834 10 1 0 1.343036 3.902756 -0.793056 11 1 0 -1.172731 3.984055 -0.572139 12 1 0 -2.319260 1.793278 -0.451469 13 6 0 0.500010 2.387497 2.079579 14 8 0 1.755714 2.967985 2.508213 15 6 0 1.853335 4.318718 2.034916 16 6 0 -0.281165 3.552847 1.402605 17 1 0 2.035579 4.959716 2.909064 18 1 0 2.615303 4.362390 1.245412 19 8 0 0.584514 4.693192 1.478262 20 1 0 0.557451 2.740138 -1.875563 21 1 0 1.723764 1.000474 -0.883670 22 1 0 0.028508 2.016675 3.005159 23 1 0 -1.188573 3.863516 1.948202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519874 0.000000 3 C 2.483035 1.549877 0.000000 4 C 2.868944 2.528867 1.540051 0.000000 5 C 2.410329 2.602636 2.534283 1.548975 0.000000 6 C 1.338176 2.406313 2.869144 2.485098 1.524616 7 H 1.078264 2.251040 3.302043 3.866233 3.449745 8 H 2.195365 1.106282 2.202499 3.499964 3.708460 9 H 3.453484 2.188438 1.112353 2.193998 3.295125 10 H 3.873924 3.286366 2.198231 1.110383 2.177742 11 H 3.359511 3.708525 3.501552 2.198308 1.106466 12 H 2.159356 3.445604 3.869078 3.310206 2.256184 13 C 2.450377 1.559654 2.533977 2.962524 2.543680 14 O 3.751034 2.479867 2.915751 3.470736 3.494827 15 C 4.520415 3.416515 3.348669 3.342840 3.418819 16 C 2.850048 2.546878 2.965297 2.520059 1.554392 17 H 5.439985 4.354358 4.426002 4.416815 4.350676 18 H 4.837165 3.644655 3.107417 3.109419 3.657069 19 O 4.133110 3.477940 3.451761 2.880411 2.460772 20 H 3.292804 3.284242 2.187099 1.100609 2.177137 21 H 2.770725 2.179284 1.101067 2.185905 3.281099 22 H 2.801470 2.223316 3.511198 4.002459 3.354016 23 H 3.359669 3.372853 4.012524 3.498803 2.218894 6 7 8 9 10 6 C 0.000000 7 H 2.159538 0.000000 8 H 3.355418 2.468727 0.000000 9 H 3.879540 4.238581 2.539121 0.000000 10 H 3.449168 4.902149 4.196365 2.329687 0.000000 11 H 2.200408 4.327032 4.813926 4.201271 2.526756 12 H 1.078547 2.615707 4.322407 4.909263 4.240165 13 C 2.843026 3.265927 2.207777 2.783449 3.355404 14 O 4.146911 4.544601 2.799413 2.572812 3.455789 15 C 4.522668 5.472369 3.998985 2.918377 2.903593 16 C 2.456077 3.846411 3.517592 3.365644 2.753434 17 H 5.439985 6.349458 4.832561 3.932600 3.911838 18 H 4.843337 5.805986 4.195887 2.442497 2.446483 19 O 3.739702 5.161257 4.350283 3.445225 2.521713 20 H 2.780262 4.152210 4.180265 2.919012 1.772187 21 H 3.281202 3.328532 2.512388 1.777363 2.928550 22 H 3.330509 3.347924 2.527821 3.769049 4.439789 23 H 2.823370 4.224171 4.271471 4.454127 3.731633 11 12 13 14 15 11 H 0.000000 12 H 2.475600 0.000000 13 C 3.518333 3.835047 0.000000 14 O 4.369983 5.171563 1.448270 0.000000 15 C 4.008217 5.474532 2.358621 1.434580 0.000000 16 C 2.209173 3.269175 1.557745 2.390253 2.354244 17 H 4.833626 6.346979 3.108429 2.050853 1.099194 18 H 4.218510 5.816327 3.011727 2.068314 1.098098 19 O 2.791940 4.534895 2.384314 2.325693 1.435270 20 H 2.497954 3.346649 3.971247 4.550302 4.411698 21 H 4.169951 4.142630 3.493172 3.921351 4.421049 22 H 4.255658 4.184519 1.102961 2.033516 3.093666 23 H 2.523272 3.364931 2.246599 3.128005 3.077001 16 17 18 19 20 16 C 0.000000 17 H 3.100968 0.000000 18 H 3.011577 1.860273 0.000000 19 O 1.433706 2.055193 2.070689 0.000000 20 H 3.479966 5.477595 4.075162 3.881147 0.000000 21 H 3.970064 5.491600 4.078028 4.529104 2.317448 22 H 2.241407 3.563574 3.910319 3.131183 4.962321 23 H 1.103440 3.538371 3.900290 2.013218 4.351065 21 22 23 21 H 0.000000 22 H 4.362287 0.000000 23 H 4.969731 2.451381 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025139 -0.679807 -0.662186 2 6 0 0.800298 -1.301152 -0.011254 3 6 0 0.700300 -0.756877 1.436463 4 6 0 0.695764 0.783047 1.417156 5 6 0 0.802043 1.301339 -0.038660 6 6 0 2.028334 0.658286 -0.676740 7 1 0 2.796958 -1.324932 -1.050467 8 1 0 0.833682 -2.406919 -0.016319 9 1 0 -0.225724 -1.144704 1.915418 10 1 0 -0.233407 1.184595 1.873610 11 1 0 0.844876 2.406820 -0.057186 12 1 0 2.799480 1.290509 -1.087704 13 6 0 -0.416736 -0.783406 -0.837865 14 8 0 -1.667414 -1.165310 -0.215420 15 6 0 -2.345298 0.002278 0.269585 16 6 0 -0.419379 0.774329 -0.842728 17 1 0 -3.349451 0.007426 -0.177491 18 1 0 -2.312879 -0.000573 1.367200 19 8 0 -1.648454 1.160304 -0.213514 20 1 0 1.533643 1.182655 2.008436 21 1 0 1.547978 -1.134658 2.028975 22 1 0 -0.453742 -1.229827 -1.845765 23 1 0 -0.477272 1.221438 -1.849864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0020105 1.1796951 1.0752505 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9384247869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.004567 -0.005384 0.000458 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113077325822 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9970 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 0.003324713 -0.001962582 0.001328278 2 6 -0.001239112 0.001074082 0.002820121 3 6 0.002277852 0.000720567 0.002595659 4 6 -0.000024078 0.003207103 -0.000974640 5 6 -0.002601596 -0.003625277 0.000397641 6 6 -0.000328309 0.006149433 -0.001130229 7 1 0.000124846 -0.000087838 -0.000053110 8 1 0.000888885 0.000418300 0.000396057 9 1 -0.003202262 -0.001557943 -0.000567961 10 1 -0.000805328 -0.002076612 0.000051416 11 1 0.000156464 0.000629753 0.000684260 12 1 0.000490482 0.000261097 -0.000476778 13 6 0.002593889 -0.000184347 -0.003366227 14 8 -0.003845529 -0.003752281 0.000556548 15 6 0.002280650 0.000007356 -0.000629871 16 6 -0.002210613 -0.004587391 -0.001389595 17 1 0.000434877 0.000941241 0.000234247 18 1 0.000634064 0.000504175 -0.000618358 19 8 0.001791566 0.006126245 0.000406907 20 1 0.000178194 -0.000342841 -0.001575789 21 1 0.000707006 -0.000762860 -0.000710701 22 1 0.000490557 -0.000810086 0.001292141 23 1 -0.002117217 -0.000289295 0.000729983 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149433 RMS 0.001965260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006291514 RMS 0.000994107 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -3.09D-03 DEPred=-3.70D-03 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 4.8404D+00 1.4927D+00 Trust test= 8.37D-01 RLast= 4.98D-01 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00425 0.00648 0.00741 0.00767 0.01191 Eigenvalues --- 0.01442 0.01737 0.02624 0.03197 0.03650 Eigenvalues --- 0.04064 0.04359 0.04497 0.04882 0.05056 Eigenvalues --- 0.05164 0.05274 0.05425 0.06670 0.06772 Eigenvalues --- 0.07213 0.07630 0.07755 0.08004 0.08424 Eigenvalues --- 0.08603 0.09037 0.09677 0.09866 0.10251 Eigenvalues --- 0.10957 0.11600 0.11950 0.15561 0.15999 Eigenvalues --- 0.16068 0.16588 0.18510 0.19388 0.20290 Eigenvalues --- 0.22179 0.23565 0.25228 0.26189 0.27188 Eigenvalues --- 0.29489 0.30022 0.30589 0.31536 0.31736 Eigenvalues --- 0.33182 0.33684 0.33718 0.33805 0.34070 Eigenvalues --- 0.36742 0.37185 0.37209 0.37256 0.37568 Eigenvalues --- 0.39417 0.42581 0.50578 RFO step: Lambda=-8.39551175D-04 EMin= 4.25394355D-03 Quartic linear search produced a step of -0.05181. Iteration 1 RMS(Cart)= 0.01778525 RMS(Int)= 0.00030267 Iteration 2 RMS(Cart)= 0.00036631 RMS(Int)= 0.00008818 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87215 -0.00152 -0.00034 -0.00218 -0.00249 2.86965 R2 2.52879 0.00383 0.00008 0.00964 0.00979 2.53858 R3 2.03762 0.00004 0.00000 0.00017 0.00017 2.03779 R4 2.92884 -0.00078 -0.00113 0.00570 0.00455 2.93339 R5 2.09057 0.00028 -0.00032 0.00256 0.00224 2.09281 R6 2.94732 -0.00303 -0.00076 -0.00871 -0.00947 2.93785 R7 2.91028 0.00185 -0.00062 0.00929 0.00860 2.91888 R8 2.10204 -0.00354 0.00178 -0.01369 -0.01191 2.09013 R9 2.08071 0.00115 -0.00088 0.00527 0.00439 2.08510 R10 2.92714 0.00086 -0.00036 0.00867 0.00829 2.93543 R11 2.09832 -0.00219 0.00193 -0.01073 -0.00880 2.08951 R12 2.07985 0.00155 -0.00083 0.00649 0.00566 2.08551 R13 2.88111 -0.00406 -0.00120 -0.01208 -0.01325 2.86786 R14 2.09092 0.00006 -0.00005 0.00085 0.00080 2.09172 R15 2.93738 -0.00017 -0.00010 0.00057 0.00046 2.93784 R16 2.03816 -0.00028 0.00009 -0.00110 -0.00101 2.03715 R17 2.73683 -0.00269 -0.00178 -0.00877 -0.01050 2.72633 R18 2.94371 0.00087 0.00048 0.00024 0.00070 2.94441 R19 2.08429 0.00115 0.00093 0.00061 0.00155 2.08584 R20 2.71096 0.00275 0.00062 0.00447 0.00512 2.71609 R21 2.07718 0.00081 -0.00002 0.00258 0.00256 2.07974 R22 2.07510 0.00090 -0.00001 0.00290 0.00289 2.07799 R23 2.71227 0.00191 0.00033 0.00392 0.00424 2.71650 R24 2.70931 0.00629 0.00196 0.03127 0.03317 2.74248 R25 2.08520 0.00202 0.00092 0.00215 0.00307 2.08827 A1 1.99915 -0.00017 0.00008 0.00119 0.00126 2.00041 A2 2.07885 -0.00002 -0.00019 -0.00048 -0.00070 2.07815 A3 2.20512 0.00019 0.00010 -0.00083 -0.00076 2.20436 A4 1.88439 -0.00065 0.00035 -0.00750 -0.00713 1.87726 A5 1.96313 0.00062 0.00009 0.01067 0.01079 1.97392 A6 1.84019 0.00010 -0.00081 0.00581 0.00495 1.84515 A7 1.93610 -0.00011 -0.00092 -0.00023 -0.00117 1.93493 A8 1.90513 0.00027 -0.00052 -0.00038 -0.00088 1.90425 A9 1.93150 -0.00023 0.00178 -0.00830 -0.00654 1.92495 A10 1.91731 0.00055 0.00088 -0.00036 0.00054 1.91785 A11 1.91078 -0.00079 -0.00060 -0.00647 -0.00706 1.90372 A12 1.90974 0.00013 0.00191 0.00145 0.00357 1.91331 A13 1.93005 0.00018 -0.00276 0.01096 0.00819 1.93824 A14 1.93060 -0.00004 0.00326 -0.00920 -0.00579 1.92481 A15 1.86458 -0.00004 -0.00304 0.00361 0.00050 1.86508 A16 1.92427 -0.00069 -0.00021 -0.00223 -0.00245 1.92182 A17 1.93790 -0.00043 -0.00202 0.00080 -0.00124 1.93666 A18 1.93272 0.00037 0.00351 -0.01103 -0.00739 1.92532 A19 1.89945 0.00040 -0.00008 0.00143 0.00140 1.90084 A20 1.90837 0.00051 0.00182 0.00382 0.00575 1.91412 A21 1.85970 -0.00013 -0.00328 0.00775 0.00437 1.86407 A22 1.88326 -0.00002 0.00095 -0.00746 -0.00650 1.87676 A23 1.93125 0.00009 -0.00067 0.00470 0.00404 1.93529 A24 1.89528 -0.00014 -0.00052 0.00658 0.00606 1.90134 A25 1.96412 0.00011 -0.00147 0.00983 0.00836 1.97248 A26 1.84682 -0.00003 -0.00098 0.00148 0.00048 1.84730 A27 1.93960 -0.00002 0.00266 -0.01510 -0.01242 1.92719 A28 1.99905 0.00017 0.00040 0.00010 0.00045 1.99950 A29 2.20433 0.00032 0.00031 0.00021 0.00043 2.20476 A30 2.07981 -0.00049 -0.00071 -0.00032 -0.00111 2.07869 A31 1.93750 -0.00074 -0.00004 -0.00456 -0.00456 1.93294 A32 1.91234 0.00058 0.00024 0.00307 0.00326 1.91559 A33 1.95642 -0.00032 -0.00014 -0.00273 -0.00295 1.95348 A34 1.83752 0.00054 0.00019 0.00427 0.00437 1.84189 A35 1.83075 -0.00022 0.00127 -0.01072 -0.00944 1.82131 A36 1.98432 0.00014 -0.00147 0.01020 0.00880 1.99312 A37 1.91638 0.00178 0.00083 0.00306 0.00348 1.91986 A38 1.87337 0.00055 0.00016 0.00229 0.00261 1.87598 A39 1.89850 0.00064 -0.00002 0.00590 0.00588 1.90438 A40 1.88963 -0.00074 -0.00022 -0.00215 -0.00274 1.88689 A41 2.01921 -0.00046 -0.00002 -0.00428 -0.00431 2.01490 A42 1.87848 -0.00022 0.00000 -0.00430 -0.00430 1.87418 A43 1.90097 0.00019 0.00008 0.00244 0.00269 1.90366 A44 1.91356 0.00004 -0.00006 0.00048 0.00043 1.91399 A45 1.93407 -0.00005 0.00032 0.00295 0.00343 1.93749 A46 1.95626 -0.00008 -0.00008 -0.00147 -0.00155 1.95471 A47 1.84346 -0.00024 -0.00024 -0.00522 -0.00564 1.83782 A48 1.99120 -0.00009 -0.00154 0.00304 0.00154 1.99274 A49 1.81987 0.00043 0.00168 0.00009 0.00178 1.82165 A50 1.92487 -0.00141 -0.00043 -0.00859 -0.00957 1.91530 D1 -0.99800 -0.00040 0.00077 -0.00454 -0.00376 -1.00176 D2 -3.13997 -0.00021 0.00163 -0.00594 -0.00427 3.13895 D3 1.03666 -0.00035 -0.00007 -0.00559 -0.00567 1.03099 D4 2.13239 -0.00016 0.00036 -0.01590 -0.01555 2.11685 D5 -0.00957 0.00003 0.00122 -0.01731 -0.01606 -0.02563 D6 -2.11613 -0.00011 -0.00048 -0.01696 -0.01746 -2.13359 D7 -0.00093 0.00026 0.00064 -0.00158 -0.00093 -0.00186 D8 3.14040 0.00025 0.00067 -0.02446 -0.02381 3.11658 D9 -3.13037 0.00000 0.00110 0.01075 0.01185 -3.11852 D10 0.01095 -0.00001 0.00112 -0.01214 -0.01103 -0.00008 D11 0.95533 0.00004 -0.00088 0.00031 -0.00059 0.95473 D12 3.07791 0.00011 -0.00412 0.00952 0.00537 3.08327 D13 -1.16727 -0.00033 -0.00706 0.01101 0.00396 -1.16332 D14 3.11374 0.00031 -0.00113 0.00842 0.00731 3.12104 D15 -1.04687 0.00037 -0.00437 0.01764 0.01327 -1.03360 D16 0.99114 -0.00007 -0.00731 0.01912 0.01186 1.00299 D17 -1.03666 0.00013 0.00015 -0.00239 -0.00222 -1.03888 D18 1.08592 0.00019 -0.00309 0.00683 0.00374 1.08966 D19 3.12392 -0.00025 -0.00603 0.00831 0.00233 3.12625 D20 -3.01270 -0.00011 -0.00051 0.01053 0.01013 -3.00257 D21 -0.99056 0.00047 -0.00015 0.01492 0.01475 -0.97581 D22 1.22947 0.00086 -0.00199 0.02869 0.02668 1.25615 D23 -0.99221 -0.00068 -0.00075 0.00467 0.00400 -0.98820 D24 1.02994 -0.00011 -0.00040 0.00906 0.00862 1.03856 D25 -3.03322 0.00029 -0.00224 0.02282 0.02055 -3.01267 D26 1.14335 -0.00079 -0.00111 -0.00127 -0.00226 1.14109 D27 -3.11769 -0.00021 -0.00075 0.00312 0.00236 -3.11533 D28 -0.89767 0.00018 -0.00260 0.01688 0.01429 -0.88338 D29 -0.00670 -0.00012 -0.00017 0.00370 0.00354 -0.00316 D30 2.09983 -0.00035 -0.00167 0.00454 0.00285 2.10268 D31 -2.12104 -0.00055 -0.00491 0.00765 0.00280 -2.11824 D32 -2.11772 0.00040 0.00177 0.00492 0.00670 -2.11102 D33 -0.01119 0.00016 0.00027 0.00576 0.00601 -0.00517 D34 2.05113 -0.00004 -0.00297 0.00887 0.00596 2.05709 D35 2.10338 0.00037 0.00534 -0.00067 0.00460 2.10798 D36 -2.07327 0.00013 0.00383 0.00017 0.00392 -2.06936 D37 -0.01096 -0.00007 0.00059 0.00329 0.00386 -0.00709 D38 -0.94174 -0.00051 0.00108 -0.01002 -0.00894 -0.95068 D39 -3.09752 -0.00069 0.00270 -0.02027 -0.01758 -3.11510 D40 1.05242 -0.00063 0.00016 -0.00880 -0.00869 1.04373 D41 -3.07116 0.00020 0.00374 -0.01053 -0.00676 -3.07792 D42 1.05624 0.00002 0.00536 -0.02077 -0.01540 1.04084 D43 -1.07700 0.00009 0.00282 -0.00931 -0.00651 -1.08351 D44 1.18706 -0.00015 0.00673 -0.02269 -0.01598 1.17107 D45 -0.96873 -0.00033 0.00835 -0.03293 -0.02462 -0.99334 D46 -3.10197 -0.00027 0.00581 -0.02147 -0.01573 -3.11769 D47 0.99323 0.00028 -0.00144 0.00925 0.00779 1.00103 D48 -2.14811 0.00029 -0.00146 0.03037 0.02889 -2.11922 D49 3.12893 0.00046 -0.00257 0.01632 0.01374 -3.14051 D50 -0.01241 0.00047 -0.00259 0.03744 0.03484 0.02243 D51 -1.03286 0.00047 -0.00080 0.00446 0.00365 -1.02920 D52 2.10898 0.00048 -0.00082 0.02558 0.02475 2.13374 D53 -1.04948 0.00018 -0.00011 0.01172 0.01164 -1.03784 D54 0.97864 -0.00012 -0.00024 0.00738 0.00702 0.98565 D55 3.00375 0.00033 0.00202 0.00845 0.01046 3.01420 D56 0.96843 0.00008 0.00026 0.00697 0.00724 0.97567 D57 2.99655 -0.00023 0.00012 0.00262 0.00261 2.99917 D58 -1.26152 0.00022 0.00239 0.00370 0.00606 -1.25547 D59 3.10555 0.00017 -0.00064 0.01112 0.01053 3.11608 D60 -1.14952 -0.00013 -0.00078 0.00677 0.00590 -1.14361 D61 0.87559 0.00032 0.00149 0.00784 0.00934 0.88494 D62 1.96615 0.00032 0.00079 -0.01538 -0.01460 1.95155 D63 -0.10176 -0.00030 0.00041 -0.01916 -0.01865 -0.12041 D64 -2.20045 -0.00061 0.00139 -0.02770 -0.02622 -2.22668 D65 0.01326 0.00002 0.00012 -0.01276 -0.01265 0.00061 D66 -2.07139 0.00020 -0.00010 -0.01354 -0.01373 -2.08512 D67 2.22360 -0.00012 -0.00120 -0.01198 -0.01319 2.21040 D68 2.09798 -0.00025 0.00030 -0.01416 -0.01388 2.08410 D69 0.01332 -0.00007 0.00009 -0.01494 -0.01495 -0.00163 D70 -1.97488 -0.00039 -0.00101 -0.01338 -0.01441 -1.98929 D71 -2.19098 -0.00012 0.00120 -0.01937 -0.01816 -2.20914 D72 2.00755 0.00006 0.00099 -0.02016 -0.01924 1.98831 D73 0.01935 -0.00026 -0.00011 -0.01860 -0.01870 0.00065 D74 2.17728 0.00020 -0.00079 0.04195 0.04124 2.21852 D75 -1.90923 0.00039 -0.00073 0.04189 0.04136 -1.86787 D76 0.15406 0.00055 -0.00077 0.04688 0.04631 0.20037 D77 -0.14570 -0.00029 0.00095 -0.05633 -0.05521 -0.20091 D78 -2.16559 -0.00044 0.00087 -0.05568 -0.05464 -2.22023 D79 1.91601 0.00016 0.00084 -0.04914 -0.04822 1.86779 D80 -1.99110 0.00046 -0.00055 0.04449 0.04394 -1.94716 D81 0.07996 0.00033 -0.00059 0.04356 0.04293 0.12289 D82 2.18409 0.00032 -0.00166 0.04465 0.04293 2.22701 Item Value Threshold Converged? Maximum Force 0.006292 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.088888 0.001800 NO RMS Displacement 0.017820 0.001200 NO Predicted change in Energy=-4.424758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642723 0.862519 0.540926 2 6 0 0.733237 1.248403 1.054577 3 6 0 1.540411 1.811207 -0.145966 4 6 0 0.757183 2.964343 -0.811275 5 6 0 -0.589820 3.191573 -0.071757 6 6 0 -1.323909 1.863690 -0.040665 7 1 0 -0.974436 -0.158026 0.647239 8 1 0 1.271116 0.405763 1.531160 9 1 0 2.528027 2.156701 0.212638 10 1 0 1.340819 3.903234 -0.789420 11 1 0 -1.174168 3.997895 -0.555068 12 1 0 -2.302715 1.795155 -0.487158 13 6 0 0.493864 2.387239 2.085438 14 8 0 1.746155 2.965711 2.508000 15 6 0 1.856347 4.311965 2.016817 16 6 0 -0.296495 3.549210 1.412478 17 1 0 2.082616 4.960277 2.876877 18 1 0 2.591325 4.337942 1.199317 19 8 0 0.572107 4.708012 1.506605 20 1 0 0.563760 2.733567 -1.873006 21 1 0 1.728882 1.005643 -0.876041 22 1 0 0.038183 2.010432 3.017479 23 1 0 -1.211795 3.847678 1.954979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518555 0.000000 3 C 2.477479 1.552283 0.000000 4 C 2.864585 2.535040 1.544605 0.000000 5 C 2.408873 2.606725 2.539448 1.553363 0.000000 6 C 1.343356 2.410391 2.866736 2.477140 1.517606 7 H 1.078354 2.249470 3.291126 3.856807 3.447419 8 H 2.202718 1.107469 2.204664 3.506774 3.713915 9 H 3.440398 2.180628 1.106051 2.199221 3.297394 10 H 3.866550 3.289013 2.197828 1.105724 2.179189 11 H 3.363661 3.713335 3.509687 2.205445 1.106891 12 H 2.163871 3.448606 3.858275 3.291661 2.248677 13 C 2.449922 1.554644 2.531055 2.965355 2.544565 14 O 3.741595 2.467303 2.901507 3.463474 3.487540 15 C 4.508024 3.401866 3.321331 3.319993 3.406046 16 C 2.845661 2.546007 2.970459 2.529305 1.554637 17 H 5.447546 4.349667 4.398660 4.398067 4.354844 18 H 4.792819 3.608142 3.049360 3.048497 3.612405 19 O 4.146826 3.492733 3.472763 2.906407 2.478082 20 H 3.283822 3.287123 2.187981 1.103604 2.187467 21 H 2.766368 2.185756 1.103388 2.187441 3.286570 22 H 2.813300 2.217379 3.507672 4.010769 3.366432 23 H 3.351800 3.368991 4.016942 3.508464 2.219231 6 7 8 9 10 6 C 0.000000 7 H 2.163949 0.000000 8 H 3.366057 2.478241 0.000000 9 H 3.871360 4.220674 2.526680 0.000000 10 H 3.438190 4.890627 4.197887 2.337512 0.000000 11 H 2.200424 4.330948 4.820287 4.205427 2.527655 12 H 1.078013 2.620323 4.333160 4.894537 4.220272 13 C 2.845824 3.271497 2.199453 2.774589 3.358628 14 O 4.139497 4.541121 2.780865 2.556267 3.451989 15 C 4.510135 5.465336 3.979545 2.889875 2.882325 16 C 2.451160 3.845620 3.514648 3.369958 2.766673 17 H 5.450259 6.365051 4.817996 3.893147 3.887073 18 H 4.794637 5.764822 4.161142 2.394860 2.389103 19 O 3.752212 5.177705 4.358734 3.465423 2.551532 20 H 2.770821 4.132673 4.184181 2.922504 1.773725 21 H 3.279274 3.313976 2.522701 1.774483 2.924745 22 H 3.350982 3.368330 2.510823 3.753378 4.446576 23 H 2.816270 4.220449 4.265120 4.458859 3.748419 11 12 13 14 15 11 H 0.000000 12 H 2.475943 0.000000 13 C 3.514088 3.845733 0.000000 14 O 4.356153 5.170543 1.442713 0.000000 15 C 3.987136 5.468274 2.359161 1.437290 0.000000 16 C 2.200651 3.272650 1.558114 2.390201 2.362573 17 H 4.828153 6.369133 3.125865 2.056105 1.100549 18 H 4.168025 5.767286 2.998299 2.076050 1.099625 19 O 2.793606 4.552409 2.393148 2.327401 1.437512 20 H 2.521086 3.319317 3.974179 4.543694 4.392362 21 H 4.181423 4.126540 3.493485 3.910741 4.395071 22 H 4.264141 4.220027 1.103780 2.022200 3.099048 23 H 2.514819 3.371496 2.249261 3.135788 3.103688 16 17 18 19 20 16 C 0.000000 17 H 3.129815 0.000000 18 H 3.001173 1.860186 0.000000 19 O 1.451259 2.054974 2.075721 0.000000 20 H 3.492808 5.461368 4.015496 3.914112 0.000000 21 H 3.976079 5.463392 4.019345 4.552216 2.310232 22 H 2.248528 3.591804 3.904043 3.137635 4.971518 23 H 1.105063 3.597348 3.908338 2.030645 4.364321 21 22 23 21 H 0.000000 22 H 4.362060 0.000000 23 H 4.973874 2.463093 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.024950 -0.668462 -0.664632 2 6 0 0.797501 -1.302501 -0.034255 3 6 0 0.695830 -0.778200 1.423261 4 6 0 0.693780 0.766399 1.427020 5 6 0 0.798569 1.304213 -0.026497 6 6 0 2.025973 0.674883 -0.659391 7 1 0 2.806536 -1.305984 -1.046125 8 1 0 0.821497 -2.409526 -0.054415 9 1 0 -0.224949 -1.177878 1.887776 10 1 0 -0.230733 1.159626 1.888835 11 1 0 0.825509 2.410727 -0.036817 12 1 0 2.808083 1.314318 -1.035608 13 6 0 -0.415590 -0.774560 -0.850715 14 8 0 -1.658148 -1.162875 -0.228877 15 6 0 -2.329840 -0.004283 0.292945 16 6 0 -0.415663 0.783547 -0.845913 17 1 0 -3.353698 -0.005848 -0.110690 18 1 0 -2.254479 -0.008025 1.389979 19 8 0 -1.668042 1.164485 -0.219348 20 1 0 1.537611 1.149174 2.026498 21 1 0 1.544897 -1.161017 2.014870 22 1 0 -0.461490 -1.223875 -1.857859 23 1 0 -0.462321 1.239209 -1.851577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9968874 1.1816688 1.0763415 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8722058814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005821 -0.000135 -0.000902 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113441805232 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9970 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 0.000068248 0.001199312 -0.001236238 2 6 -0.000998501 0.000162969 -0.000226856 3 6 -0.001068706 0.000125184 0.000912782 4 6 -0.000799506 0.000349350 0.000613943 5 6 0.001054089 -0.000357681 0.000548838 6 6 0.001606436 -0.001215696 0.000587055 7 1 -0.000189227 0.000266979 0.000110148 8 1 0.000083394 0.000166095 -0.000466392 9 1 -0.000661507 -0.000064828 -0.000407916 10 1 -0.000015178 -0.000493981 -0.000109785 11 1 0.000378431 0.000078241 -0.000254883 12 1 -0.000096529 -0.000131055 0.000261383 13 6 0.000444088 0.001145312 -0.002433065 14 8 -0.000106191 0.000612374 0.001239718 15 6 0.000310242 0.000472272 -0.001011876 16 6 0.003702352 0.001496450 -0.000459705 17 1 0.000201832 -0.000125205 -0.000139216 18 1 -0.000073415 -0.000132290 0.000086535 19 8 -0.003169553 -0.003790412 0.000610580 20 1 -0.000209064 0.000442945 0.000201357 21 1 0.000340275 -0.000157466 0.000386314 22 1 -0.000741143 -0.000384940 0.001013728 23 1 -0.000060867 0.000336070 0.000173550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003790412 RMS 0.000998923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004295163 RMS 0.000510237 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -3.64D-04 DEPred=-4.42D-04 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 4.8404D+00 5.6858D-01 Trust test= 8.24D-01 RLast= 1.90D-01 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00398 0.00561 0.00736 0.00802 0.01194 Eigenvalues --- 0.01446 0.01830 0.02654 0.03198 0.03660 Eigenvalues --- 0.04039 0.04371 0.04433 0.04875 0.05036 Eigenvalues --- 0.05153 0.05260 0.05448 0.06694 0.06771 Eigenvalues --- 0.07292 0.07592 0.07762 0.07935 0.08453 Eigenvalues --- 0.08628 0.09001 0.09647 0.09888 0.10386 Eigenvalues --- 0.11012 0.11588 0.11956 0.15575 0.15989 Eigenvalues --- 0.16037 0.16684 0.18721 0.19844 0.22067 Eigenvalues --- 0.22785 0.24323 0.25434 0.26257 0.28713 Eigenvalues --- 0.29431 0.30254 0.31231 0.31536 0.31893 Eigenvalues --- 0.33236 0.33583 0.33719 0.33736 0.34039 Eigenvalues --- 0.36315 0.36957 0.37203 0.37247 0.37959 Eigenvalues --- 0.39793 0.41618 0.52865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-8.17995179D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87157 0.12843 Iteration 1 RMS(Cart)= 0.01462729 RMS(Int)= 0.00020738 Iteration 2 RMS(Cart)= 0.00025659 RMS(Int)= 0.00005412 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86965 -0.00088 0.00032 -0.00353 -0.00319 2.86646 R2 2.53858 -0.00202 -0.00126 -0.00125 -0.00247 2.53610 R3 2.03779 -0.00018 -0.00002 -0.00064 -0.00067 2.03713 R4 2.93339 -0.00133 -0.00058 -0.00269 -0.00327 2.93012 R5 2.09281 -0.00029 -0.00029 0.00020 -0.00009 2.09272 R6 2.93785 -0.00026 0.00122 -0.00309 -0.00189 2.93596 R7 2.91888 -0.00049 -0.00111 0.00233 0.00122 2.92010 R8 2.09013 -0.00074 0.00153 -0.00634 -0.00481 2.08532 R9 2.08510 -0.00008 -0.00056 0.00184 0.00128 2.08638 R10 2.93543 -0.00172 -0.00107 -0.00210 -0.00317 2.93226 R11 2.08951 -0.00043 0.00113 -0.00454 -0.00341 2.08610 R12 2.08551 -0.00025 -0.00073 0.00194 0.00121 2.08672 R13 2.86786 -0.00021 0.00170 -0.00565 -0.00394 2.86392 R14 2.09172 -0.00003 -0.00010 0.00041 0.00031 2.09203 R15 2.93784 -0.00087 -0.00006 -0.00132 -0.00139 2.93645 R16 2.03715 -0.00001 0.00013 -0.00060 -0.00048 2.03667 R17 2.72633 0.00040 0.00135 -0.00070 0.00066 2.72700 R18 2.94441 -0.00149 -0.00009 -0.00675 -0.00685 2.93756 R19 2.08584 0.00129 -0.00020 0.00370 0.00350 2.08935 R20 2.71609 -0.00019 -0.00066 0.00155 0.00089 2.71697 R21 2.07974 -0.00014 -0.00033 0.00040 0.00007 2.07981 R22 2.07799 -0.00012 -0.00037 0.00057 0.00020 2.07819 R23 2.71650 -0.00019 -0.00054 0.00126 0.00069 2.71720 R24 2.74248 -0.00430 -0.00426 -0.01081 -0.01508 2.72741 R25 2.08827 0.00023 -0.00039 0.00216 0.00177 2.09003 A1 2.00041 -0.00005 -0.00016 -0.00010 -0.00027 2.00014 A2 2.07815 0.00021 0.00009 0.00122 0.00129 2.07944 A3 2.20436 -0.00015 0.00010 -0.00090 -0.00083 2.20354 A4 1.87726 -0.00027 0.00092 -0.00472 -0.00381 1.87345 A5 1.97392 0.00003 -0.00139 0.00446 0.00307 1.97699 A6 1.84515 0.00034 -0.00064 0.00523 0.00458 1.84972 A7 1.93493 -0.00002 0.00015 -0.00255 -0.00240 1.93253 A8 1.90425 -0.00014 0.00011 -0.00117 -0.00105 1.90319 A9 1.92495 0.00006 0.00084 -0.00112 -0.00028 1.92467 A10 1.91785 0.00021 -0.00007 0.00172 0.00166 1.91951 A11 1.90372 0.00016 0.00091 -0.00169 -0.00078 1.90294 A12 1.91331 -0.00032 -0.00046 -0.00252 -0.00298 1.91033 A13 1.93824 -0.00028 -0.00105 0.00105 -0.00001 1.93823 A14 1.92481 0.00030 0.00074 0.00229 0.00304 1.92785 A15 1.86508 -0.00007 -0.00006 -0.00103 -0.00110 1.86399 A16 1.92182 -0.00037 0.00031 -0.00354 -0.00322 1.91860 A17 1.93666 0.00000 0.00016 -0.00211 -0.00195 1.93470 A18 1.92532 0.00036 0.00095 0.00125 0.00220 1.92752 A19 1.90084 0.00030 -0.00018 0.00329 0.00310 1.90394 A20 1.91412 -0.00013 -0.00074 0.00024 -0.00050 1.91362 A21 1.86407 -0.00014 -0.00056 0.00108 0.00052 1.86459 A22 1.87676 -0.00016 0.00083 -0.00341 -0.00259 1.87418 A23 1.93529 -0.00024 -0.00052 -0.00088 -0.00141 1.93388 A24 1.90134 0.00025 -0.00078 0.00428 0.00351 1.90485 A25 1.97248 0.00020 -0.00107 0.00509 0.00403 1.97651 A26 1.84730 0.00002 -0.00006 0.00025 0.00017 1.84747 A27 1.92719 -0.00005 0.00159 -0.00513 -0.00353 1.92365 A28 1.99950 0.00023 -0.00006 0.00039 0.00033 1.99983 A29 2.20476 -0.00031 -0.00006 -0.00100 -0.00106 2.20371 A30 2.07869 0.00008 0.00014 0.00070 0.00084 2.07954 A31 1.93294 0.00032 0.00059 0.00072 0.00139 1.93433 A32 1.91559 -0.00018 -0.00042 -0.00039 -0.00080 1.91479 A33 1.95348 0.00006 0.00038 -0.00032 0.00006 1.95354 A34 1.84189 -0.00004 -0.00056 -0.00048 -0.00113 1.84076 A35 1.82131 -0.00005 0.00121 -0.00214 -0.00092 1.82040 A36 1.99312 -0.00010 -0.00113 0.00253 0.00140 1.99452 A37 1.91986 -0.00077 -0.00045 -0.00454 -0.00529 1.91457 A38 1.87598 -0.00006 -0.00033 0.00076 0.00048 1.87645 A39 1.90438 0.00020 -0.00076 0.00314 0.00246 1.90684 A40 1.88689 -0.00069 0.00035 -0.00664 -0.00657 1.88033 A41 2.01490 -0.00007 0.00055 -0.00099 -0.00044 2.01446 A42 1.87418 0.00025 0.00055 -0.00149 -0.00081 1.87337 A43 1.90366 0.00030 -0.00035 0.00457 0.00422 1.90788 A44 1.91399 0.00013 -0.00005 0.00181 0.00176 1.91575 A45 1.93749 -0.00033 -0.00044 0.00052 0.00013 1.93763 A46 1.95471 0.00011 0.00020 -0.00123 -0.00104 1.95367 A47 1.83782 0.00047 0.00072 0.00104 0.00167 1.83948 A48 1.99274 -0.00015 -0.00020 -0.00022 -0.00040 1.99234 A49 1.82165 -0.00024 -0.00023 -0.00194 -0.00214 1.81952 A50 1.91530 0.00094 0.00123 -0.00188 -0.00105 1.91425 D1 -1.00176 -0.00013 0.00048 -0.00308 -0.00259 -1.00435 D2 3.13895 0.00007 0.00055 0.00060 0.00116 3.14011 D3 1.03099 -0.00024 0.00073 -0.00408 -0.00335 1.02764 D4 2.11685 0.00008 0.00200 0.00647 0.00848 2.12533 D5 -0.02563 0.00028 0.00206 0.01015 0.01223 -0.01340 D6 -2.13359 -0.00003 0.00224 0.00547 0.00772 -2.12587 D7 -0.00186 0.00011 0.00012 0.00089 0.00101 -0.00085 D8 3.11658 0.00027 0.00306 0.00494 0.00799 3.12457 D9 -3.11852 -0.00012 -0.00152 -0.00950 -0.01101 -3.12953 D10 -0.00008 0.00004 0.00142 -0.00546 -0.00403 -0.00411 D11 0.95473 0.00020 0.00008 0.00099 0.00106 0.95579 D12 3.08327 0.00008 -0.00069 0.00229 0.00160 3.08487 D13 -1.16332 -0.00010 -0.00051 -0.00134 -0.00185 -1.16517 D14 3.12104 0.00004 -0.00094 0.00173 0.00080 3.12184 D15 -1.03360 -0.00008 -0.00170 0.00303 0.00133 -1.03227 D16 1.00299 -0.00026 -0.00152 -0.00060 -0.00211 1.00088 D17 -1.03888 0.00001 0.00029 -0.00208 -0.00178 -1.04066 D18 1.08966 -0.00011 -0.00048 -0.00078 -0.00125 1.08841 D19 3.12625 -0.00029 -0.00030 -0.00441 -0.00469 3.12156 D20 -3.00257 0.00018 -0.00130 0.00883 0.00758 -2.99499 D21 -0.97581 0.00021 -0.00189 0.00843 0.00653 -0.96928 D22 1.25615 -0.00001 -0.00343 0.01122 0.00780 1.26395 D23 -0.98820 -0.00002 -0.00051 0.00549 0.00502 -0.98318 D24 1.03856 0.00001 -0.00111 0.00509 0.00397 1.04253 D25 -3.01267 -0.00021 -0.00264 0.00789 0.00524 -3.00743 D26 1.14109 -0.00010 0.00029 0.00084 0.00118 1.14226 D27 -3.11533 -0.00007 -0.00030 0.00044 0.00013 -3.11521 D28 -0.88338 -0.00029 -0.00184 0.00324 0.00140 -0.88198 D29 -0.00316 0.00002 -0.00045 0.00223 0.00178 -0.00139 D30 2.10268 0.00014 -0.00037 0.00263 0.00226 2.10495 D31 -2.11824 0.00019 -0.00036 0.00343 0.00307 -2.11516 D32 -2.11102 -0.00013 -0.00086 0.00252 0.00166 -2.10936 D33 -0.00517 -0.00001 -0.00077 0.00292 0.00215 -0.00302 D34 2.05709 0.00004 -0.00077 0.00372 0.00296 2.06005 D35 2.10798 -0.00006 -0.00059 0.00169 0.00110 2.10908 D36 -2.06936 0.00007 -0.00050 0.00208 0.00158 -2.06777 D37 -0.00709 0.00011 -0.00050 0.00289 0.00240 -0.00470 D38 -0.95068 0.00003 0.00115 -0.00531 -0.00416 -0.95484 D39 -3.11510 0.00004 0.00226 -0.00879 -0.00654 -3.12164 D40 1.04373 0.00009 0.00112 -0.00465 -0.00355 1.04018 D41 -3.07792 0.00007 0.00087 -0.00258 -0.00170 -3.07962 D42 1.04084 0.00008 0.00198 -0.00606 -0.00408 1.03676 D43 -1.08351 0.00014 0.00084 -0.00192 -0.00109 -1.08460 D44 1.17107 0.00015 0.00205 -0.00588 -0.00382 1.16726 D45 -0.99334 0.00016 0.00316 -0.00936 -0.00620 -0.99954 D46 -3.11769 0.00021 0.00202 -0.00522 -0.00321 -3.12090 D47 1.00103 0.00029 -0.00100 0.00514 0.00414 1.00516 D48 -2.11922 0.00014 -0.00371 0.00143 -0.00228 -2.12150 D49 -3.14051 0.00000 -0.00176 0.00491 0.00314 -3.13738 D50 0.02243 -0.00015 -0.00447 0.00120 -0.00328 0.01915 D51 -1.02920 0.00007 -0.00047 0.00172 0.00125 -1.02796 D52 2.13374 -0.00008 -0.00318 -0.00199 -0.00517 2.12856 D53 -1.03784 -0.00015 -0.00149 0.00564 0.00417 -1.03368 D54 0.98565 0.00031 -0.00090 0.00830 0.00734 0.99299 D55 3.01420 -0.00013 -0.00134 0.00544 0.00411 3.01831 D56 0.97567 -0.00021 -0.00093 0.00384 0.00293 0.97860 D57 2.99917 0.00025 -0.00034 0.00650 0.00610 3.00527 D58 -1.25547 -0.00019 -0.00078 0.00365 0.00287 -1.25260 D59 3.11608 0.00002 -0.00135 0.00721 0.00588 3.12196 D60 -1.14361 0.00048 -0.00076 0.00987 0.00905 -1.13456 D61 0.88494 0.00004 -0.00120 0.00702 0.00583 0.89076 D62 1.95155 -0.00037 0.00187 -0.02514 -0.02332 1.92823 D63 -0.12041 -0.00031 0.00240 -0.02477 -0.02243 -0.14284 D64 -2.22668 -0.00016 0.00337 -0.02641 -0.02306 -2.24974 D65 0.00061 -0.00021 0.00162 -0.00812 -0.00649 -0.00588 D66 -2.08512 -0.00016 0.00176 -0.01026 -0.00851 -2.09363 D67 2.21040 -0.00008 0.00169 -0.00845 -0.00675 2.20365 D68 2.08410 0.00005 0.00178 -0.00774 -0.00591 2.07819 D69 -0.00163 0.00010 0.00192 -0.00988 -0.00792 -0.00955 D70 -1.98929 0.00018 0.00185 -0.00807 -0.00617 -1.99546 D71 -2.20914 -0.00008 0.00233 -0.00934 -0.00701 -2.21615 D72 1.98831 -0.00003 0.00247 -0.01148 -0.00902 1.97929 D73 0.00065 0.00005 0.00240 -0.00967 -0.00727 -0.00662 D74 2.21852 0.00016 -0.00530 0.04575 0.04034 2.25886 D75 -1.86787 0.00017 -0.00531 0.04703 0.04169 -1.82618 D76 0.20037 0.00025 -0.00595 0.05046 0.04435 0.24472 D77 -0.20091 -0.00040 0.00709 -0.05747 -0.05038 -0.25129 D78 -2.22023 -0.00011 0.00702 -0.05425 -0.04723 -2.26747 D79 1.86779 -0.00038 0.00619 -0.05496 -0.04885 1.81894 D80 -1.94716 -0.00005 -0.00564 0.03818 0.03258 -1.91458 D81 0.12289 0.00021 -0.00551 0.04121 0.03572 0.15861 D82 2.22701 0.00014 -0.00551 0.04053 0.03503 2.26204 Item Value Threshold Converged? Maximum Force 0.004295 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.081036 0.001800 NO RMS Displacement 0.014677 0.001200 NO Predicted change in Energy=-1.215219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638398 0.864550 0.533052 2 6 0 0.731380 1.250058 1.058390 3 6 0 1.541897 1.816272 -0.136043 4 6 0 0.761553 2.970911 -0.803631 5 6 0 -0.585633 3.194249 -0.066782 6 6 0 -1.316530 1.866763 -0.047289 7 1 0 -0.973947 -0.154322 0.639807 8 1 0 1.270667 0.407710 1.533787 9 1 0 2.525325 2.160531 0.227380 10 1 0 1.346455 3.906792 -0.778128 11 1 0 -1.166261 4.005713 -0.546325 12 1 0 -2.294602 1.799391 -0.494957 13 6 0 0.489540 2.385664 2.090729 14 8 0 1.739758 2.968173 2.515079 15 6 0 1.852323 4.304567 1.996877 16 6 0 -0.301116 3.544015 1.420269 17 1 0 2.112240 4.965118 2.837950 18 1 0 2.561581 4.309083 1.156434 19 8 0 0.553534 4.702296 1.525229 20 1 0 0.569712 2.742593 -1.866845 21 1 0 1.735463 1.009499 -0.864472 22 1 0 0.034741 2.005347 3.023973 23 1 0 -1.221712 3.835159 1.959686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516868 0.000000 3 C 2.471265 1.550551 0.000000 4 C 2.860654 2.535620 1.545251 0.000000 5 C 2.406259 2.603923 2.535744 1.551687 0.000000 6 C 1.342047 2.407652 2.860250 2.471765 1.515523 7 H 1.078002 2.248474 3.288565 3.855198 3.444268 8 H 2.203339 1.107421 2.201351 3.506097 3.711128 9 H 3.432513 2.176644 1.103504 2.197860 3.291376 10 H 3.861874 3.287758 2.195619 1.103918 2.178691 11 H 3.363124 3.710767 3.506580 2.203063 1.107053 12 H 2.161884 3.445464 3.853288 3.287525 2.247118 13 C 2.452018 1.553645 2.527880 2.965438 2.542570 14 O 3.742898 2.467932 2.897322 3.459874 3.482033 15 C 4.492237 3.386340 3.292010 3.288049 3.381586 16 C 2.842613 2.541505 2.967137 2.530503 1.553901 17 H 5.449149 4.344570 4.368657 4.366043 4.341885 18 H 4.742708 3.566074 2.987366 2.978701 3.555849 19 O 4.139253 3.488197 3.473589 2.909391 2.471114 20 H 3.278121 3.287977 2.190636 1.104245 2.186102 21 H 2.758496 2.182533 1.104065 2.190740 3.285868 22 H 2.821210 2.217946 3.506133 4.013866 3.369142 23 H 3.346649 3.362983 4.013168 3.509442 2.218544 6 7 8 9 10 6 C 0.000000 7 H 2.162000 0.000000 8 H 3.364851 2.480600 0.000000 9 H 3.862847 4.215868 2.520565 0.000000 10 H 3.433269 4.887479 4.194552 2.334567 0.000000 11 H 2.201529 4.330102 4.817791 4.198943 2.525324 12 H 1.077762 2.617023 4.331711 4.887114 4.216470 13 C 2.846449 3.270856 2.198327 2.768966 3.358344 14 O 4.137599 4.542116 2.781896 2.550092 3.446868 15 C 4.490338 5.450792 3.967149 2.860235 2.848645 16 C 2.449075 3.839208 3.509957 3.365380 2.771109 17 H 5.448016 6.369070 4.814463 3.853755 3.844802 18 H 4.738525 5.717416 4.126689 2.341096 2.319676 19 O 3.743020 5.167583 4.354058 3.468853 2.562617 20 H 2.763290 4.130169 4.184174 2.923866 1.773131 21 H 3.273737 3.310323 2.515916 1.772258 2.924567 22 H 3.358242 3.371331 2.510102 3.748069 4.448826 23 H 2.812743 4.209445 4.259196 4.454834 3.754496 11 12 13 14 15 11 H 0.000000 12 H 2.478639 0.000000 13 C 3.510028 3.844598 0.000000 14 O 4.346681 5.167439 1.443064 0.000000 15 C 3.958414 5.448131 2.355457 1.437760 0.000000 16 C 2.197530 3.268913 1.554488 2.386497 2.355465 17 H 4.808570 6.367916 3.137687 2.056886 1.100586 18 H 4.109529 5.710355 2.977549 2.078304 1.099733 19 O 2.781054 4.540913 2.385513 2.322523 1.437878 20 H 2.520485 3.313004 3.974446 4.541052 4.360413 21 H 4.183123 4.123335 3.489895 3.906122 4.365599 22 H 4.265079 4.225059 1.105634 2.023138 3.105630 23 H 2.512421 3.364627 2.246463 3.135352 3.109890 16 17 18 19 20 16 C 0.000000 17 H 3.139051 0.000000 18 H 2.974890 1.860050 0.000000 19 O 1.443281 2.054720 2.079153 0.000000 20 H 3.493671 5.427164 3.944826 3.917508 0.000000 21 H 3.973849 5.431098 3.956487 4.554600 2.316752 22 H 2.247702 3.620890 3.896128 3.128724 4.974919 23 H 1.105998 3.628138 3.896552 2.022913 4.364085 21 22 23 21 H 0.000000 22 H 4.359378 0.000000 23 H 4.970424 2.461624 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025486 -0.661586 -0.660201 2 6 0 0.796555 -1.301205 -0.042541 3 6 0 0.690398 -0.785052 1.415719 4 6 0 0.686266 0.760128 1.429909 5 6 0 0.791722 1.302616 -0.020029 6 6 0 2.022793 0.680401 -0.647821 7 1 0 2.807170 -1.293943 -1.049024 8 1 0 0.820956 -2.408115 -0.065688 9 1 0 -0.228932 -1.188135 1.874063 10 1 0 -0.238157 1.146333 1.893507 11 1 0 0.810596 2.409495 -0.025295 12 1 0 2.803214 1.322933 -1.021540 13 6 0 -0.416107 -0.772267 -0.857090 14 8 0 -1.659719 -1.160730 -0.236639 15 6 0 -2.310448 -0.001843 0.311710 16 6 0 -0.415979 0.782193 -0.847812 17 1 0 -3.349302 -0.002329 -0.051706 18 1 0 -2.192842 -0.003274 1.405135 19 8 0 -1.666047 1.161784 -0.234378 20 1 0 1.529590 1.142486 2.031544 21 1 0 1.538343 -1.174110 2.006128 22 1 0 -0.462716 -1.220835 -1.866565 23 1 0 -0.455902 1.240745 -1.853480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9992474 1.1870041 1.0817477 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.2853013189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001777 0.000124 -0.000282 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113572180820 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9970 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 -0.000386677 -0.000249025 0.000443718 2 6 -0.000158810 -0.000525112 0.000022807 3 6 -0.000771346 -0.000281654 -0.000685678 4 6 -0.000170951 -0.000707309 0.000350132 5 6 0.000327723 0.000530969 -0.000372699 6 6 -0.000475625 -0.000765753 0.000059338 7 1 -0.000034669 -0.000137236 -0.000168086 8 1 -0.000117353 -0.000103446 -0.000293381 9 1 0.000641279 0.000350101 -0.000208242 10 1 0.000283862 0.000294441 -0.000322397 11 1 0.000078604 -0.000065095 -0.000401951 12 1 -0.000268733 -0.000154586 -0.000091530 13 6 0.000621191 -0.001034730 -0.000516535 14 8 0.000032979 0.000864690 0.001311497 15 6 0.000896916 0.000671475 -0.000358545 16 6 0.000024954 0.000575601 -0.000777652 17 1 0.000034326 -0.000266427 -0.000219149 18 1 -0.000174719 -0.000061559 0.000124265 19 8 -0.000040319 0.000387072 0.001006055 20 1 0.000003959 0.000365878 0.000478973 21 1 0.000234632 0.000270924 0.000168220 22 1 -0.000276770 -0.000096100 0.000367623 23 1 -0.000304454 0.000136882 0.000083218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311497 RMS 0.000447864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186892 RMS 0.000273302 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.30D-04 DEPred=-1.22D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 4.8404D+00 4.2545D-01 Trust test= 1.07D+00 RLast= 1.42D-01 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00287 0.00484 0.00734 0.00808 0.01196 Eigenvalues --- 0.01459 0.01827 0.02618 0.03202 0.03667 Eigenvalues --- 0.04050 0.04376 0.04499 0.04909 0.05078 Eigenvalues --- 0.05139 0.05293 0.05452 0.06680 0.06776 Eigenvalues --- 0.07308 0.07704 0.07766 0.08096 0.08440 Eigenvalues --- 0.08597 0.09302 0.09657 0.09936 0.10402 Eigenvalues --- 0.11094 0.11536 0.11936 0.15619 0.15970 Eigenvalues --- 0.16006 0.16864 0.18638 0.19769 0.21839 Eigenvalues --- 0.23977 0.25055 0.25840 0.27365 0.28323 Eigenvalues --- 0.29900 0.30443 0.31533 0.31752 0.32692 Eigenvalues --- 0.33313 0.33709 0.33732 0.34010 0.34254 Eigenvalues --- 0.36128 0.37106 0.37203 0.37840 0.37908 Eigenvalues --- 0.40272 0.45661 0.53754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.62940597D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06860 -0.03607 -0.03253 Iteration 1 RMS(Cart)= 0.01049755 RMS(Int)= 0.00016123 Iteration 2 RMS(Cart)= 0.00018357 RMS(Int)= 0.00007136 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86646 0.00044 -0.00030 -0.00041 -0.00069 2.86578 R2 2.53610 0.00010 0.00015 0.00093 0.00112 2.53722 R3 2.03713 0.00012 -0.00004 0.00024 0.00020 2.03733 R4 2.93012 0.00065 -0.00008 0.00151 0.00143 2.93155 R5 2.09272 -0.00010 0.00007 -0.00025 -0.00018 2.09254 R6 2.93596 0.00078 -0.00044 -0.00014 -0.00058 2.93538 R7 2.92010 -0.00020 0.00036 -0.00082 -0.00047 2.91963 R8 2.08532 0.00061 -0.00072 -0.00061 -0.00133 2.08399 R9 2.08638 -0.00027 0.00023 -0.00058 -0.00035 2.08603 R10 2.93226 -0.00018 0.00005 -0.00258 -0.00253 2.92973 R11 2.08610 0.00039 -0.00052 -0.00029 -0.00081 2.08529 R12 2.08672 -0.00054 0.00027 -0.00119 -0.00093 2.08579 R13 2.86392 0.00119 -0.00070 0.00266 0.00197 2.86589 R14 2.09203 0.00009 0.00005 0.00027 0.00032 2.09235 R15 2.93645 0.00061 -0.00008 0.00039 0.00030 2.93675 R16 2.03667 0.00029 -0.00007 0.00071 0.00064 2.03732 R17 2.72700 0.00108 -0.00030 0.00416 0.00388 2.73088 R18 2.93756 0.00088 -0.00045 0.00271 0.00226 2.93982 R19 2.08935 0.00046 0.00029 0.00316 0.00345 2.09280 R20 2.71697 0.00024 0.00023 0.00167 0.00188 2.71885 R21 2.07981 -0.00032 0.00009 -0.00064 -0.00056 2.07925 R22 2.07819 -0.00021 0.00011 -0.00017 -0.00007 2.07813 R23 2.71720 0.00020 0.00019 0.00167 0.00182 2.71902 R24 2.72741 0.00074 0.00004 0.00064 0.00068 2.72808 R25 2.09003 0.00033 0.00022 0.00187 0.00209 2.09212 A1 2.00014 0.00001 0.00002 -0.00045 -0.00043 1.99970 A2 2.07944 0.00007 0.00007 0.00130 0.00135 2.08080 A3 2.20354 -0.00008 -0.00008 -0.00091 -0.00100 2.20254 A4 1.87345 0.00001 -0.00049 -0.00162 -0.00211 1.87134 A5 1.97699 -0.00016 0.00056 0.00021 0.00078 1.97776 A6 1.84972 0.00003 0.00047 0.00055 0.00101 1.85073 A7 1.93253 0.00005 -0.00020 -0.00234 -0.00256 1.92997 A8 1.90319 0.00002 -0.00010 0.00086 0.00077 1.90396 A9 1.92467 0.00005 -0.00023 0.00242 0.00218 1.92685 A10 1.91951 -0.00003 0.00013 0.00067 0.00081 1.92032 A11 1.90294 0.00034 -0.00028 0.00064 0.00035 1.90330 A12 1.91033 0.00002 -0.00009 0.00413 0.00403 1.91436 A13 1.93823 -0.00022 0.00027 -0.00234 -0.00208 1.93614 A14 1.92785 0.00003 0.00002 0.00157 0.00159 1.92943 A15 1.86399 -0.00013 -0.00006 -0.00471 -0.00477 1.85922 A16 1.91860 0.00026 -0.00030 0.00028 -0.00002 1.91858 A17 1.93470 0.00000 -0.00017 0.00001 -0.00017 1.93453 A18 1.92752 -0.00001 -0.00009 0.00126 0.00118 1.92870 A19 1.90394 0.00005 0.00026 0.00201 0.00226 1.90620 A20 1.91362 -0.00022 0.00015 0.00015 0.00030 1.91392 A21 1.86459 -0.00010 0.00018 -0.00378 -0.00360 1.86099 A22 1.87418 -0.00004 -0.00039 -0.00174 -0.00214 1.87204 A23 1.93388 -0.00011 0.00003 -0.00275 -0.00272 1.93116 A24 1.90485 0.00014 0.00044 0.00223 0.00269 1.90753 A25 1.97651 0.00001 0.00055 0.00168 0.00225 1.97876 A26 1.84747 -0.00004 0.00003 -0.00043 -0.00042 1.84704 A27 1.92365 0.00005 -0.00065 0.00113 0.00049 1.92414 A28 1.99983 -0.00008 0.00004 0.00028 0.00031 2.00015 A29 2.20371 -0.00011 -0.00006 -0.00154 -0.00160 2.20211 A30 2.07954 0.00018 0.00002 0.00122 0.00124 2.08077 A31 1.93433 0.00076 -0.00005 0.00893 0.00896 1.94330 A32 1.91479 -0.00012 0.00005 -0.00017 -0.00012 1.91467 A33 1.95354 -0.00013 -0.00009 -0.00152 -0.00163 1.95191 A34 1.84076 -0.00038 0.00006 -0.00206 -0.00212 1.83863 A35 1.82040 -0.00021 -0.00037 -0.00310 -0.00345 1.81695 A36 1.99452 0.00011 0.00038 -0.00165 -0.00124 1.99327 A37 1.91457 0.00041 -0.00025 -0.00218 -0.00288 1.91169 A38 1.87645 -0.00007 0.00012 -0.00043 -0.00022 1.87624 A39 1.90684 0.00010 0.00036 0.00227 0.00272 1.90956 A40 1.88033 -0.00033 -0.00054 -0.00540 -0.00635 1.87398 A41 2.01446 0.00001 -0.00017 -0.00032 -0.00050 2.01396 A42 1.87337 0.00012 -0.00020 -0.00050 -0.00058 1.87278 A43 1.90788 0.00014 0.00038 0.00381 0.00426 1.91214 A44 1.91575 -0.00015 0.00013 -0.00033 -0.00019 1.91555 A45 1.93763 0.00062 0.00012 0.00926 0.00947 1.94710 A46 1.95367 -0.00017 -0.00012 -0.00218 -0.00232 1.95135 A47 1.83948 -0.00021 -0.00007 -0.00174 -0.00196 1.83753 A48 1.99234 0.00017 0.00002 -0.00118 -0.00114 1.99120 A49 1.81952 -0.00022 -0.00009 -0.00334 -0.00339 1.81612 A50 1.91425 0.00046 -0.00038 -0.00121 -0.00211 1.91214 D1 -1.00435 0.00016 -0.00030 0.00072 0.00043 -1.00392 D2 3.14011 0.00019 -0.00006 0.00470 0.00466 -3.13842 D3 1.02764 0.00020 -0.00041 0.00121 0.00081 1.02844 D4 2.12533 -0.00004 0.00008 -0.00527 -0.00520 2.12013 D5 -0.01340 0.00000 0.00032 -0.00129 -0.00097 -0.01437 D6 -2.12587 0.00000 -0.00004 -0.00478 -0.00482 -2.13070 D7 -0.00085 -0.00003 0.00004 -0.00123 -0.00119 -0.00204 D8 3.12457 -0.00016 -0.00023 -0.00432 -0.00455 3.12003 D9 -3.12953 0.00018 -0.00037 0.00524 0.00488 -3.12466 D10 -0.00411 0.00005 -0.00064 0.00216 0.00152 -0.00259 D11 0.95579 0.00007 0.00005 0.00142 0.00147 0.95727 D12 3.08487 -0.00001 0.00028 -0.00064 -0.00037 3.08450 D13 -1.16517 0.00004 0.00000 -0.00362 -0.00363 -1.16880 D14 3.12184 -0.00009 0.00029 -0.00089 -0.00058 3.12126 D15 -1.03227 -0.00017 0.00052 -0.00295 -0.00242 -1.03469 D16 1.00088 -0.00013 0.00024 -0.00593 -0.00568 0.99520 D17 -1.04066 0.00002 -0.00019 0.00118 0.00101 -1.03965 D18 1.08841 -0.00006 0.00004 -0.00088 -0.00083 1.08758 D19 3.12156 -0.00001 -0.00025 -0.00385 -0.00409 3.11747 D20 -2.99499 -0.00012 0.00085 -0.00264 -0.00172 -2.99671 D21 -0.96928 -0.00021 0.00093 -0.00003 0.00089 -0.96839 D22 1.26395 -0.00026 0.00140 -0.00351 -0.00210 1.26185 D23 -0.98318 -0.00009 0.00047 -0.00383 -0.00328 -0.98647 D24 1.04253 -0.00017 0.00055 -0.00121 -0.00068 1.04185 D25 -3.00743 -0.00022 0.00103 -0.00469 -0.00366 -3.01109 D26 1.14226 0.00003 0.00001 -0.00465 -0.00457 1.13769 D27 -3.11521 -0.00006 0.00009 -0.00203 -0.00197 -3.11717 D28 -0.88198 -0.00011 0.00056 -0.00551 -0.00495 -0.88693 D29 -0.00139 -0.00001 0.00024 -0.00029 -0.00006 -0.00144 D30 2.10495 0.00023 0.00025 0.00240 0.00265 2.10759 D31 -2.11516 0.00010 0.00030 -0.00148 -0.00118 -2.11635 D32 -2.10936 -0.00027 0.00033 -0.00002 0.00032 -2.10904 D33 -0.00302 -0.00003 0.00034 0.00268 0.00303 0.00000 D34 2.06005 -0.00016 0.00040 -0.00120 -0.00081 2.05924 D35 2.10908 0.00001 0.00023 0.00632 0.00655 2.11563 D36 -2.06777 0.00025 0.00024 0.00901 0.00925 -2.05852 D37 -0.00470 0.00012 0.00029 0.00513 0.00542 0.00072 D38 -0.95484 0.00011 -0.00058 -0.00042 -0.00100 -0.95584 D39 -3.12164 0.00019 -0.00102 0.00040 -0.00064 -3.12228 D40 1.04018 0.00011 -0.00053 -0.00072 -0.00127 1.03891 D41 -3.07962 -0.00009 -0.00034 -0.00190 -0.00223 -3.08185 D42 1.03676 0.00000 -0.00078 -0.00108 -0.00187 1.03490 D43 -1.08460 -0.00008 -0.00029 -0.00220 -0.00250 -1.08710 D44 1.16726 0.00012 -0.00078 0.00142 0.00065 1.16790 D45 -0.99954 0.00021 -0.00123 0.00224 0.00101 -0.99854 D46 -3.12090 0.00013 -0.00073 0.00112 0.00037 -3.12053 D47 1.00516 -0.00006 0.00054 0.00211 0.00264 1.00781 D48 -2.12150 0.00006 0.00078 0.00498 0.00577 -2.11573 D49 -3.13738 -0.00023 0.00066 -0.00152 -0.00087 -3.13825 D50 0.01915 -0.00011 0.00091 0.00135 0.00226 0.02140 D51 -1.02796 -0.00019 0.00020 0.00058 0.00077 -1.02719 D52 2.12856 -0.00006 0.00045 0.00345 0.00390 2.13247 D53 -1.03368 0.00004 0.00066 0.00157 0.00226 -1.03142 D54 0.99299 0.00006 0.00073 0.00470 0.00535 0.99834 D55 3.01831 0.00008 0.00062 0.00507 0.00569 3.02400 D56 0.97860 0.00004 0.00044 0.00039 0.00084 0.97944 D57 3.00527 0.00006 0.00050 0.00351 0.00393 3.00920 D58 -1.25260 0.00008 0.00039 0.00389 0.00427 -1.24832 D59 3.12196 0.00006 0.00075 0.00281 0.00358 3.12554 D60 -1.13456 0.00008 0.00081 0.00594 0.00668 -1.12788 D61 0.89076 0.00010 0.00070 0.00631 0.00701 0.89778 D62 1.92823 -0.00014 -0.00207 -0.02189 -0.02398 1.90426 D63 -0.14284 -0.00018 -0.00215 -0.02516 -0.02730 -0.17013 D64 -2.24974 -0.00003 -0.00243 -0.02088 -0.02329 -2.27303 D65 -0.00588 -0.00002 -0.00086 -0.00137 -0.00223 -0.00811 D66 -2.09363 -0.00055 -0.00103 -0.01117 -0.01223 -2.10586 D67 2.20365 -0.00025 -0.00089 -0.00550 -0.00639 2.19726 D68 2.07819 0.00061 -0.00086 0.00793 0.00710 2.08530 D69 -0.00955 0.00007 -0.00103 -0.00187 -0.00289 -0.01245 D70 -1.99546 0.00038 -0.00089 0.00380 0.00294 -1.99252 D71 -2.21615 0.00017 -0.00107 0.00210 0.00102 -2.21513 D72 1.97929 -0.00036 -0.00124 -0.00770 -0.00897 1.97032 D73 -0.00662 -0.00006 -0.00111 -0.00203 -0.00314 -0.00976 D74 2.25886 0.00014 0.00411 0.03953 0.04357 2.30243 D75 -1.82618 0.00016 0.00421 0.04031 0.04456 -1.78162 D76 0.24472 0.00020 0.00455 0.04303 0.04752 0.29223 D77 -0.25129 -0.00016 -0.00525 -0.04452 -0.04972 -0.30101 D78 -2.26747 0.00003 -0.00502 -0.04107 -0.04603 -2.31350 D79 1.81894 -0.00015 -0.00492 -0.04278 -0.04776 1.77118 D80 -1.91458 0.00006 0.00366 0.02488 0.02855 -1.88603 D81 0.15861 0.00008 0.00385 0.02832 0.03216 0.19077 D82 2.26204 0.00007 0.00380 0.02462 0.02840 2.29044 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.055059 0.001800 NO RMS Displacement 0.010514 0.001200 NO Predicted change in Energy=-5.710988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636954 0.864682 0.532692 2 6 0 0.730843 1.250764 1.061708 3 6 0 1.541799 1.818334 -0.132767 4 6 0 0.762449 2.973423 -0.800167 5 6 0 -0.583962 3.196679 -0.064700 6 6 0 -1.314031 1.867496 -0.049206 7 1 0 -0.971274 -0.155379 0.632801 8 1 0 1.271950 0.408048 1.534155 9 1 0 2.523902 2.164008 0.230759 10 1 0 1.348744 3.907966 -0.776188 11 1 0 -1.161581 4.009543 -0.545896 12 1 0 -2.289544 1.797544 -0.502838 13 6 0 0.487003 2.384847 2.094788 14 8 0 1.731767 2.974468 2.532135 15 6 0 1.852581 4.301255 1.988946 16 6 0 -0.304407 3.544104 1.424008 17 1 0 2.141375 4.971019 2.812751 18 1 0 2.541291 4.283915 1.131792 19 8 0 0.544171 4.705471 1.547431 20 1 0 0.571689 2.747469 -1.863572 21 1 0 1.742174 1.014038 -0.861815 22 1 0 0.027905 2.001347 3.026791 23 1 0 -1.229919 3.829088 1.960563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516504 0.000000 3 C 2.469666 1.551308 0.000000 4 C 2.860355 2.536756 1.545004 0.000000 5 C 2.407882 2.604629 2.534428 1.550348 0.000000 6 C 1.342638 2.407488 2.857475 2.469572 1.516565 7 H 1.078107 2.249088 3.285905 3.853387 3.445695 8 H 2.203487 1.107327 2.200080 3.505681 3.711766 9 H 3.430805 2.177052 1.102801 2.195604 3.288240 10 H 3.862349 3.289436 2.194954 1.103489 2.178875 11 H 3.365819 3.711674 3.504331 2.200021 1.107223 12 H 2.161853 3.445216 3.849230 3.284168 2.249124 13 C 2.452412 1.553337 2.528940 2.966995 2.543506 14 O 3.749641 2.476926 2.911089 3.470420 3.486478 15 C 4.486479 3.379876 3.280724 3.275771 3.372579 16 C 2.843296 2.542127 2.968216 2.531958 1.554061 17 H 5.457086 4.346959 4.356030 4.352586 4.342288 18 H 4.706518 3.533078 2.945706 2.934985 3.518647 19 O 4.144444 3.493677 3.486243 2.925552 2.479537 20 H 3.278382 3.289790 2.190910 1.103755 2.184779 21 H 2.761740 2.186040 1.103881 2.191540 3.287890 22 H 2.820385 2.217892 3.508301 4.016229 3.370536 23 H 3.343371 3.361589 4.013425 3.510460 2.217858 6 7 8 9 10 6 C 0.000000 7 H 2.162092 0.000000 8 H 3.365162 2.482326 0.000000 9 H 3.859538 4.213959 2.519845 0.000000 10 H 3.432549 4.886563 4.194401 2.331594 0.000000 11 H 2.204157 4.332680 4.818656 4.194280 2.522912 12 H 1.078101 2.615611 4.331775 4.882799 4.214943 13 C 2.847470 3.273641 2.199587 2.769898 3.362290 14 O 4.143138 4.550807 2.791757 2.565279 3.458775 15 C 4.483824 5.447465 3.962452 2.847757 2.838044 16 C 2.449635 3.841470 3.511677 3.365686 2.775998 17 H 5.455501 6.381279 4.817823 3.833056 3.826072 18 H 4.700781 5.682819 4.098227 2.303513 2.281204 19 O 3.749169 5.173102 4.358633 3.480229 2.585064 20 H 2.760836 4.127849 4.184232 2.921949 1.770020 21 H 3.275532 3.311225 2.515752 1.768403 2.921804 22 H 3.358641 3.373576 2.512810 3.751567 4.454487 23 H 2.809643 4.207830 4.259658 4.455995 3.761054 11 12 13 14 15 11 H 0.000000 12 H 2.483364 0.000000 13 C 3.511507 3.847311 0.000000 14 O 4.349381 5.173698 1.445117 0.000000 15 C 3.949138 5.443782 2.355552 1.438754 0.000000 16 C 2.198159 3.271693 1.555684 2.387139 2.354789 17 H 4.807751 6.379430 3.152889 2.057363 1.100291 18 H 4.074455 5.673714 2.958703 2.081091 1.099697 19 O 2.788534 4.548581 2.384988 2.318706 1.438841 20 H 2.516610 3.307659 3.975837 4.551873 4.347048 21 H 4.183856 4.122802 3.492288 3.919476 4.352565 22 H 4.267531 4.227338 1.107462 2.023560 3.113863 23 H 2.513876 3.364272 2.247592 3.135068 3.118582 16 17 18 19 20 16 C 0.000000 17 H 3.153815 0.000000 18 H 2.954777 1.859480 0.000000 19 O 1.443639 2.054900 2.083015 0.000000 20 H 3.494331 5.410738 3.900283 3.933125 0.000000 21 H 3.976771 5.414748 3.912180 4.567971 2.319123 22 H 2.249320 3.651236 3.888219 3.125272 4.976751 23 H 1.107104 3.660035 3.887898 2.021415 4.363451 21 22 23 21 H 0.000000 22 H 4.362884 0.000000 23 H 4.972289 2.461625 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.024917 -0.661684 -0.662148 2 6 0 0.796958 -1.301465 -0.043618 3 6 0 0.694832 -0.783705 1.415167 4 6 0 0.689366 0.761227 1.429086 5 6 0 0.789844 1.303047 -0.020022 6 6 0 2.021802 0.680882 -0.648640 7 1 0 2.809318 -1.292691 -1.047972 8 1 0 0.822640 -2.408327 -0.062880 9 1 0 -0.223045 -1.185127 1.876177 10 1 0 -0.232433 1.146348 1.897761 11 1 0 0.806869 2.410135 -0.022598 12 1 0 2.804472 1.322763 -1.019743 13 6 0 -0.417240 -0.773806 -0.856118 14 8 0 -1.667828 -1.159772 -0.243402 15 6 0 -2.300538 -0.001473 0.329341 16 6 0 -0.417622 0.781856 -0.847966 17 1 0 -3.351296 -0.003053 0.002927 18 1 0 -2.144937 -0.000834 1.417974 19 8 0 -1.675045 1.158920 -0.247296 20 1 0 1.532751 1.145486 2.028520 21 1 0 1.540389 -1.173535 2.008142 22 1 0 -0.462437 -1.222606 -1.867556 23 1 0 -0.453217 1.238973 -1.855665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9974529 1.1854391 1.0814129 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.2017569618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000365 -0.000929 -0.000180 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113640067992 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9970 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 -0.000762378 0.000347912 -0.000117926 2 6 0.000629350 -0.000136609 -0.000446157 3 6 -0.000485912 -0.000122009 -0.000481117 4 6 0.000300857 -0.000811935 0.000231239 5 6 -0.000012062 0.000464475 0.000007014 6 6 -0.000193746 -0.000807717 0.000265394 7 1 -0.000016643 -0.000036719 0.000023622 8 1 -0.000234164 -0.000094314 -0.000069709 9 1 0.001035199 0.000419512 0.000132606 10 1 0.000360528 0.000560621 -0.000181049 11 1 -0.000192935 -0.000239342 -0.000192769 12 1 -0.000109922 0.000048411 0.000074350 13 6 0.000597519 -0.000533615 0.000448672 14 8 -0.000781243 0.000430440 0.000231980 15 6 0.000133577 0.000136046 -0.000117612 16 6 -0.000121022 0.000361419 -0.000081830 17 1 -0.000144330 -0.000354892 -0.000181086 18 1 -0.000328510 -0.000051551 0.000131637 19 8 0.000349086 -0.000057196 0.000360231 20 1 -0.000087870 0.000100182 0.000173296 21 1 -0.000219829 0.000078959 0.000232458 22 1 0.000182579 0.000227518 -0.000319395 23 1 0.000101871 0.000070404 -0.000123851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035199 RMS 0.000348659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097109 RMS 0.000190912 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -6.79D-05 DEPred=-5.71D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 4.8404D+00 4.1459D-01 Trust test= 1.19D+00 RLast= 1.38D-01 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00245 0.00465 0.00729 0.00829 0.01199 Eigenvalues --- 0.01462 0.01806 0.02600 0.03203 0.03659 Eigenvalues --- 0.04056 0.04409 0.04622 0.04848 0.05079 Eigenvalues --- 0.05157 0.05277 0.05467 0.06687 0.06799 Eigenvalues --- 0.07378 0.07699 0.07782 0.08088 0.08391 Eigenvalues --- 0.08571 0.09035 0.09675 0.09928 0.10353 Eigenvalues --- 0.11335 0.11487 0.11933 0.15663 0.16003 Eigenvalues --- 0.16084 0.16722 0.18623 0.20366 0.21691 Eigenvalues --- 0.24043 0.25062 0.26127 0.27100 0.28923 Eigenvalues --- 0.29973 0.30300 0.31532 0.31720 0.32869 Eigenvalues --- 0.33664 0.33703 0.33831 0.34064 0.34186 Eigenvalues --- 0.37039 0.37188 0.37549 0.37891 0.38308 Eigenvalues --- 0.40686 0.46945 0.54048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.14327105D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22068 -0.25531 -0.02147 0.05610 Iteration 1 RMS(Cart)= 0.00575985 RMS(Int)= 0.00003853 Iteration 2 RMS(Cart)= 0.00005053 RMS(Int)= 0.00000773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86578 0.00055 0.00010 0.00118 0.00127 2.86705 R2 2.53722 -0.00047 -0.00022 -0.00040 -0.00062 2.53660 R3 2.03733 0.00004 0.00006 0.00013 0.00018 2.03751 R4 2.93155 0.00026 0.00017 -0.00064 -0.00046 2.93109 R5 2.09254 -0.00007 -0.00016 -0.00026 -0.00042 2.09213 R6 2.93538 0.00027 0.00047 -0.00049 -0.00003 2.93535 R7 2.91963 -0.00016 -0.00063 -0.00036 -0.00099 2.91864 R8 2.08399 0.00110 0.00054 0.00123 0.00177 2.08576 R9 2.08603 -0.00025 -0.00037 -0.00022 -0.00059 2.08544 R10 2.92973 0.00044 -0.00091 0.00108 0.00016 2.92989 R11 2.08529 0.00066 0.00043 0.00051 0.00094 2.08624 R12 2.08579 -0.00017 -0.00056 0.00009 -0.00047 2.08532 R13 2.86589 0.00053 0.00131 -0.00010 0.00121 2.86710 R14 2.09235 0.00001 0.00002 -0.00007 -0.00006 2.09229 R15 2.93675 0.00008 0.00009 -0.00064 -0.00055 2.93620 R16 2.03732 0.00007 0.00021 0.00011 0.00032 2.03763 R17 2.73088 -0.00052 0.00142 -0.00423 -0.00282 2.72805 R18 2.93982 0.00031 0.00070 0.00158 0.00228 2.94210 R19 2.09280 -0.00042 0.00055 -0.00053 0.00002 2.09282 R20 2.71885 -0.00031 0.00010 0.00006 0.00014 2.71899 R21 2.07925 -0.00039 -0.00027 -0.00095 -0.00122 2.07803 R22 2.07813 -0.00031 -0.00018 -0.00064 -0.00082 2.07731 R23 2.71902 -0.00044 0.00014 -0.00055 -0.00040 2.71862 R24 2.72808 0.00000 -0.00119 0.00057 -0.00060 2.72748 R25 2.09212 -0.00013 0.00023 0.00018 0.00040 2.09253 A1 1.99970 0.00009 -0.00016 0.00041 0.00025 1.99995 A2 2.08080 -0.00005 0.00029 -0.00011 0.00017 2.08097 A3 2.20254 -0.00004 -0.00015 -0.00018 -0.00034 2.20219 A4 1.87134 0.00021 0.00007 0.00093 0.00100 1.87234 A5 1.97776 -0.00008 -0.00054 -0.00078 -0.00132 1.97644 A6 1.85073 -0.00027 -0.00021 -0.00205 -0.00226 1.84846 A7 1.92997 -0.00002 -0.00042 0.00043 0.00001 1.92998 A8 1.90396 0.00012 0.00026 0.00101 0.00126 1.90522 A9 1.92685 0.00004 0.00086 0.00045 0.00132 1.92817 A10 1.92032 -0.00012 0.00009 -0.00044 -0.00035 1.91997 A11 1.90330 0.00026 0.00050 0.00190 0.00240 1.90570 A12 1.91436 -0.00014 0.00079 -0.00275 -0.00196 1.91240 A13 1.93614 -0.00003 -0.00092 0.00046 -0.00046 1.93568 A14 1.92943 0.00003 0.00057 0.00013 0.00070 1.93014 A15 1.85922 0.00000 -0.00104 0.00071 -0.00033 1.85889 A16 1.91858 0.00012 0.00024 0.00069 0.00094 1.91952 A17 1.93453 0.00003 0.00010 0.00047 0.00057 1.93510 A18 1.92870 -0.00001 0.00060 0.00053 0.00113 1.92983 A19 1.90620 0.00007 0.00031 0.00050 0.00081 1.90701 A20 1.91392 -0.00019 -0.00024 -0.00177 -0.00201 1.91191 A21 1.86099 -0.00003 -0.00106 -0.00048 -0.00154 1.85945 A22 1.87204 0.00010 -0.00002 0.00106 0.00104 1.87308 A23 1.93116 0.00003 -0.00078 0.00021 -0.00058 1.93058 A24 1.90753 0.00003 0.00013 0.00014 0.00027 1.90780 A25 1.97876 -0.00013 -0.00011 -0.00144 -0.00155 1.97721 A26 1.84704 -0.00011 -0.00013 -0.00121 -0.00134 1.84571 A27 1.92414 0.00007 0.00093 0.00123 0.00215 1.92629 A28 2.00015 -0.00006 0.00003 -0.00025 -0.00021 1.99993 A29 2.20211 0.00005 -0.00034 0.00045 0.00011 2.20221 A30 2.08077 0.00000 0.00031 -0.00016 0.00015 2.08092 A31 1.94330 0.00029 0.00219 0.00309 0.00529 1.94859 A32 1.91467 -0.00004 -0.00018 0.00038 0.00020 1.91488 A33 1.95191 0.00002 -0.00020 -0.00036 -0.00056 1.95135 A34 1.83863 -0.00015 -0.00067 -0.00095 -0.00165 1.83699 A35 1.81695 -0.00012 -0.00020 -0.00219 -0.00239 1.81456 A36 1.99327 0.00000 -0.00082 0.00005 -0.00077 1.99251 A37 1.91169 0.00019 -0.00065 -0.00041 -0.00113 1.91056 A38 1.87624 -0.00016 -0.00021 -0.00097 -0.00118 1.87506 A39 1.90956 0.00002 0.00019 0.00135 0.00155 1.91111 A40 1.87398 0.00007 -0.00102 -0.00215 -0.00320 1.87078 A41 2.01396 0.00015 0.00015 0.00111 0.00126 2.01522 A42 1.87278 -0.00001 0.00014 -0.00033 -0.00018 1.87260 A43 1.91214 -0.00007 0.00064 0.00068 0.00132 1.91346 A44 1.91555 -0.00009 -0.00013 -0.00063 -0.00076 1.91480 A45 1.94710 0.00031 0.00189 0.00233 0.00422 1.95132 A46 1.95135 -0.00012 -0.00039 -0.00130 -0.00169 1.94966 A47 1.83753 -0.00011 -0.00017 -0.00071 -0.00088 1.83664 A48 1.99120 0.00013 -0.00032 0.00077 0.00045 1.99164 A49 1.81612 -0.00010 -0.00078 -0.00026 -0.00103 1.81509 A50 1.91214 -0.00002 0.00011 -0.00200 -0.00189 1.91025 D1 -1.00392 0.00009 0.00040 -0.00210 -0.00171 -1.00563 D2 -3.13842 0.00001 0.00123 -0.00280 -0.00158 -3.14000 D3 1.02844 0.00019 0.00061 -0.00151 -0.00089 1.02755 D4 2.12013 0.00001 -0.00057 0.00467 0.00410 2.12423 D5 -0.01437 -0.00006 0.00026 0.00396 0.00423 -0.01014 D6 -2.13070 0.00011 -0.00035 0.00526 0.00491 -2.12578 D7 -0.00204 -0.00004 -0.00025 0.00416 0.00391 0.00187 D8 3.12003 -0.00010 0.00006 0.00663 0.00668 3.12671 D9 -3.12466 0.00004 0.00079 -0.00317 -0.00237 -3.12703 D10 -0.00259 -0.00002 0.00109 -0.00069 0.00040 -0.00219 D11 0.95727 -0.00016 0.00032 -0.00244 -0.00211 0.95515 D12 3.08450 -0.00010 -0.00044 -0.00092 -0.00136 3.08314 D13 -1.16880 -0.00003 -0.00096 -0.00053 -0.00149 -1.17029 D14 3.12126 -0.00013 -0.00057 -0.00252 -0.00308 3.11818 D15 -1.03469 -0.00007 -0.00132 -0.00100 -0.00233 -1.03702 D16 0.99520 -0.00001 -0.00185 -0.00061 -0.00246 0.99274 D17 -1.03965 -0.00002 0.00041 -0.00102 -0.00061 -1.04027 D18 1.08758 0.00004 -0.00035 0.00049 0.00014 1.08772 D19 3.11747 0.00011 -0.00087 0.00088 0.00001 3.11748 D20 -2.99671 -0.00013 -0.00121 -0.00369 -0.00490 -3.00161 D21 -0.96839 -0.00016 -0.00086 -0.00279 -0.00365 -0.97204 D22 1.26185 -0.00017 -0.00223 -0.00270 -0.00493 1.25692 D23 -0.98647 0.00004 -0.00112 -0.00319 -0.00431 -0.99077 D24 1.04185 0.00001 -0.00077 -0.00229 -0.00306 1.03879 D25 -3.01109 -0.00001 -0.00214 -0.00220 -0.00434 -3.01543 D26 1.13769 0.00012 -0.00092 -0.00171 -0.00263 1.13506 D27 -3.11717 0.00008 -0.00057 -0.00081 -0.00138 -3.11856 D28 -0.88693 0.00007 -0.00194 -0.00072 -0.00266 -0.88960 D29 -0.00144 0.00002 -0.00027 0.00262 0.00234 0.00090 D30 2.10759 0.00021 0.00035 0.00400 0.00434 2.11194 D31 -2.11635 0.00018 -0.00052 0.00403 0.00350 -2.11284 D32 -2.10904 -0.00020 -0.00036 0.00023 -0.00013 -2.10917 D33 0.00000 -0.00002 0.00026 0.00161 0.00187 0.00187 D34 2.05924 -0.00004 -0.00061 0.00164 0.00103 2.06027 D35 2.11563 -0.00021 0.00115 -0.00103 0.00012 2.11575 D36 -2.05852 -0.00002 0.00177 0.00035 0.00212 -2.05640 D37 0.00072 -0.00004 0.00090 0.00038 0.00128 0.00201 D38 -0.95584 0.00009 0.00043 -0.00076 -0.00034 -0.95618 D39 -3.12228 0.00017 0.00107 0.00019 0.00126 -3.12102 D40 1.03891 0.00004 0.00033 -0.00156 -0.00122 1.03769 D41 -3.08185 -0.00007 -0.00005 -0.00210 -0.00215 -3.08400 D42 1.03490 0.00001 0.00059 -0.00115 -0.00055 1.03434 D43 -1.08710 -0.00012 -0.00015 -0.00289 -0.00304 -1.09014 D44 1.16790 0.00004 0.00117 -0.00080 0.00037 1.16827 D45 -0.99854 0.00011 0.00182 0.00015 0.00197 -0.99657 D46 -3.12053 -0.00001 0.00108 -0.00160 -0.00052 -3.12105 D47 1.00781 -0.00017 0.00000 -0.00399 -0.00399 1.00382 D48 -2.11573 -0.00011 -0.00027 -0.00629 -0.00655 -2.12228 D49 -3.13825 -0.00014 -0.00107 -0.00391 -0.00498 3.13995 D50 0.02140 -0.00009 -0.00134 -0.00620 -0.00755 0.01386 D51 -1.02719 -0.00021 -0.00008 -0.00405 -0.00413 -1.03132 D52 2.13247 -0.00015 -0.00035 -0.00635 -0.00670 2.12577 D53 -1.03142 0.00002 -0.00030 -0.00145 -0.00175 -1.03317 D54 0.99834 0.00002 0.00053 -0.00132 -0.00079 0.99755 D55 3.02400 0.00002 0.00053 -0.00099 -0.00046 3.02354 D56 0.97944 0.00011 -0.00032 -0.00078 -0.00111 0.97833 D57 3.00920 0.00010 0.00051 -0.00066 -0.00015 3.00905 D58 -1.24832 0.00010 0.00050 -0.00032 0.00018 -1.24815 D59 3.12554 -0.00008 0.00000 -0.00258 -0.00259 3.12295 D60 -1.12788 -0.00009 0.00083 -0.00245 -0.00163 -1.12951 D61 0.89778 -0.00009 0.00082 -0.00212 -0.00130 0.89648 D62 1.90426 -0.00008 -0.00366 -0.01375 -0.01741 1.88685 D63 -0.17013 -0.00010 -0.00420 -0.01527 -0.01947 -0.18961 D64 -2.27303 0.00002 -0.00287 -0.01388 -0.01675 -2.28979 D65 -0.00811 0.00009 0.00044 0.00370 0.00415 -0.00397 D66 -2.10586 -0.00016 -0.00163 0.00168 0.00005 -2.10581 D67 2.19726 -0.00005 -0.00044 0.00204 0.00160 2.19886 D68 2.08530 0.00033 0.00255 0.00702 0.00958 2.09487 D69 -0.01245 0.00007 0.00047 0.00500 0.00548 -0.00696 D70 -1.99252 0.00019 0.00167 0.00536 0.00704 -1.98548 D71 -2.21513 0.00010 0.00149 0.00384 0.00533 -2.20980 D72 1.97032 -0.00016 -0.00059 0.00182 0.00123 1.97155 D73 -0.00976 -0.00004 0.00061 0.00218 0.00279 -0.00697 D74 2.30243 0.00008 0.00590 0.01819 0.02408 2.32650 D75 -1.78162 0.00017 0.00607 0.01980 0.02586 -1.75576 D76 0.29223 0.00013 0.00635 0.02012 0.02645 0.31868 D77 -0.30101 -0.00004 -0.00613 -0.01634 -0.02248 -0.32349 D78 -2.31350 0.00011 -0.00546 -0.01400 -0.01946 -2.33296 D79 1.77118 -0.00002 -0.00614 -0.01559 -0.02175 1.74943 D80 -1.88603 -0.00002 0.00271 0.00687 0.00958 -1.87645 D81 0.19077 -0.00002 0.00345 0.00693 0.01038 0.20115 D82 2.29044 0.00003 0.00265 0.00736 0.01001 2.30045 Item Value Threshold Converged? Maximum Force 0.001097 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.037081 0.001800 NO RMS Displacement 0.005771 0.001200 NO Predicted change in Energy=-1.928184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634373 0.865076 0.531312 2 6 0 0.733520 1.252383 1.061115 3 6 0 1.545005 1.822333 -0.131549 4 6 0 0.763713 2.975136 -0.799416 5 6 0 -0.583359 3.197587 -0.064734 6 6 0 -1.313519 1.867742 -0.047670 7 1 0 -0.969252 -0.154685 0.633643 8 1 0 1.274391 0.409057 1.532221 9 1 0 2.527339 2.170773 0.231557 10 1 0 1.348968 3.910989 -0.778332 11 1 0 -1.161864 4.008368 -0.548306 12 1 0 -2.291671 1.798367 -0.496080 13 6 0 0.484671 2.384034 2.095644 14 8 0 1.722128 2.976566 2.544698 15 6 0 1.852204 4.296271 1.986407 16 6 0 -0.305386 3.545277 1.423902 17 1 0 2.153109 4.970527 2.801301 18 1 0 2.532816 4.264293 1.123780 19 8 0 0.542675 4.705899 1.553978 20 1 0 0.571578 2.748675 -1.862204 21 1 0 1.747112 1.017745 -0.859324 22 1 0 0.020821 1.997819 3.024179 23 1 0 -1.232656 3.829900 1.958050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517178 0.000000 3 C 2.470914 1.551064 0.000000 4 C 2.859691 2.535816 1.544480 0.000000 5 C 2.408003 2.604904 2.534901 1.550434 0.000000 6 C 1.342310 2.407994 2.860115 2.471100 1.517205 7 H 1.078205 2.249890 3.288709 3.853907 3.445920 8 H 2.202988 1.107105 2.199707 3.504580 3.711792 9 H 3.433820 2.179311 1.103737 2.195513 3.289160 10 H 3.863470 3.290977 2.195277 1.103988 2.179921 11 H 3.365131 3.711895 3.504223 2.199653 1.107193 12 H 2.161759 3.445973 3.854030 3.288186 2.249934 13 C 2.450842 1.553322 2.529862 2.967934 2.543578 14 O 3.750362 2.480156 2.919918 3.478744 3.489020 15 C 4.480343 3.372369 3.271158 3.269712 3.368420 16 C 2.844016 2.543286 2.968486 2.532030 1.553768 17 H 5.456889 4.343740 4.345402 4.344786 4.341167 18 H 4.683672 3.508988 2.918011 2.913818 3.501567 19 O 4.145264 3.493724 3.487207 2.929651 2.482576 20 H 3.275849 3.287995 2.191081 1.103504 2.183186 21 H 2.762001 2.184150 1.103570 2.191356 3.288492 22 H 2.815452 2.217484 3.508924 4.015832 3.368361 23 H 3.344205 3.363619 4.013994 3.509947 2.216543 6 7 8 9 10 6 C 0.000000 7 H 2.161693 0.000000 8 H 3.364684 2.481770 0.000000 9 H 3.862898 4.218480 2.522945 0.000000 10 H 3.434758 4.888509 4.196159 2.331691 0.000000 11 H 2.203614 4.331871 4.818607 4.194658 2.523227 12 H 1.078270 2.615239 4.331396 4.887842 4.218660 13 C 2.844967 3.270540 2.200372 2.773588 3.367245 14 O 4.143069 4.549769 2.796012 2.578427 3.472020 15 C 4.478507 5.440734 3.956082 2.837789 2.836454 16 C 2.448669 3.841216 3.513304 3.366790 2.778573 17 H 5.455403 6.380884 4.815570 3.818671 3.818774 18 H 4.680816 5.659689 4.075942 2.275723 2.268116 19 O 3.750449 5.172834 4.358754 3.480596 2.592616 20 H 2.760828 4.127094 4.182091 2.922808 1.769206 21 H 3.278527 3.313937 2.512659 1.768686 2.921633 22 H 3.351662 3.365736 2.514268 3.756498 4.459067 23 H 2.807048 4.207179 4.262486 4.457695 3.762864 11 12 13 14 15 11 H 0.000000 12 H 2.482599 0.000000 13 C 3.512835 3.842930 0.000000 14 O 4.353011 5.171564 1.443623 0.000000 15 C 3.948704 5.438195 2.353451 1.438829 0.000000 16 C 2.199457 3.268540 1.556891 2.385462 2.352785 17 H 4.809851 6.378980 3.157782 2.056081 1.099644 18 H 4.063500 5.655123 2.945300 2.081937 1.099263 19 O 2.794924 4.548626 2.384916 2.315864 1.438630 20 H 2.513559 3.311734 3.975560 4.560317 4.341298 21 H 4.183623 4.129538 3.491753 3.927463 4.342575 22 H 4.266579 4.216589 1.107472 2.020469 3.116699 23 H 2.513699 3.357289 2.249149 3.130988 3.120043 16 17 18 19 20 16 C 0.000000 17 H 3.157968 0.000000 18 H 2.943203 1.859306 0.000000 19 O 1.443319 2.054104 2.083445 0.000000 20 H 3.493156 5.402421 3.880677 3.937240 0.000000 21 H 3.976718 5.402730 3.884598 4.569154 2.320294 22 H 2.249871 3.665149 3.880533 3.125303 4.974320 23 H 1.107319 3.670900 3.881170 2.020507 4.361038 21 22 23 21 H 0.000000 22 H 4.361447 0.000000 23 H 4.972407 2.462591 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023364 -0.665171 -0.660160 2 6 0 0.794830 -1.301992 -0.038072 3 6 0 0.693057 -0.779851 1.418915 4 6 0 0.691495 0.764603 1.427831 5 6 0 0.790865 1.302864 -0.022770 6 6 0 2.020733 0.677121 -0.653468 7 1 0 2.805366 -1.298151 -1.047890 8 1 0 0.820933 -2.408676 -0.053936 9 1 0 -0.225927 -1.177331 1.883362 10 1 0 -0.227826 1.154308 1.898754 11 1 0 0.811862 2.409849 -0.027211 12 1 0 2.801118 1.317043 -1.033158 13 6 0 -0.417297 -0.775300 -0.854254 14 8 0 -1.671938 -1.157953 -0.251343 15 6 0 -2.293999 -0.001308 0.336400 16 6 0 -0.417949 0.781579 -0.848134 17 1 0 -3.349278 -0.001919 0.027200 18 1 0 -2.119516 -0.002542 1.421727 19 8 0 -1.676939 1.157907 -0.251064 20 1 0 1.536989 1.149763 2.023241 21 1 0 1.538097 -1.170502 2.011507 22 1 0 -0.458695 -1.224658 -1.865619 23 1 0 -0.452697 1.237909 -1.856455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9958003 1.1855583 1.0823848 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.2226799024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001042 -0.000342 0.000351 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113664194875 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9970 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 -0.000531561 0.000215705 0.000335200 2 6 0.000394236 -0.000064385 -0.000536315 3 6 -0.000274071 -0.000089199 -0.000256359 4 6 0.000129850 -0.000388818 0.000076435 5 6 0.000042597 0.000264876 -0.000029606 6 6 -0.000124904 -0.000362470 0.000034885 7 1 0.000106052 -0.000035932 -0.000065322 8 1 -0.000137428 -0.000082526 0.000052578 9 1 0.000552401 0.000169014 0.000110451 10 1 0.000199101 0.000365461 -0.000078391 11 1 -0.000149852 -0.000144187 -0.000066239 12 1 0.000047031 0.000058256 -0.000020284 13 6 -0.000225481 -0.000430052 0.000452655 14 8 0.000149935 0.000394682 0.000179392 15 6 0.000136592 0.000127662 0.000090121 16 6 -0.000536563 -0.000005033 0.000092818 17 1 -0.000042920 -0.000166859 -0.000000940 18 1 -0.000152941 0.000001542 0.000003489 19 8 0.000250510 0.000050747 -0.000013279 20 1 0.000004045 -0.000048208 -0.000021906 21 1 -0.000107351 0.000023208 -0.000004848 22 1 0.000054912 0.000125365 -0.000292102 23 1 0.000215811 0.000021153 -0.000042432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552401 RMS 0.000219804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581333 RMS 0.000106411 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -2.41D-05 DEPred=-1.93D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 4.8404D+00 2.2289D-01 Trust test= 1.25D+00 RLast= 7.43D-02 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00280 0.00446 0.00712 0.00862 0.01199 Eigenvalues --- 0.01515 0.01837 0.02599 0.03196 0.03642 Eigenvalues --- 0.04104 0.04383 0.04424 0.04817 0.05052 Eigenvalues --- 0.05192 0.05285 0.05456 0.06660 0.06770 Eigenvalues --- 0.07238 0.07567 0.07750 0.08068 0.08359 Eigenvalues --- 0.08469 0.08932 0.09802 0.09875 0.10316 Eigenvalues --- 0.11160 0.11462 0.11896 0.15659 0.16006 Eigenvalues --- 0.16134 0.16667 0.18774 0.20897 0.21588 Eigenvalues --- 0.24260 0.25062 0.26123 0.26995 0.29198 Eigenvalues --- 0.30088 0.30643 0.31535 0.31647 0.32835 Eigenvalues --- 0.33453 0.33703 0.33747 0.34051 0.34551 Eigenvalues --- 0.36743 0.37194 0.37262 0.37928 0.38468 Eigenvalues --- 0.40611 0.42484 0.54114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.01516534D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12827 -0.10327 -0.17978 0.10071 0.05407 Iteration 1 RMS(Cart)= 0.00220603 RMS(Int)= 0.00005293 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00005284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86705 0.00020 0.00077 -0.00019 0.00057 2.86762 R2 2.53660 -0.00018 -0.00020 -0.00041 -0.00063 2.53597 R3 2.03751 -0.00001 0.00012 -0.00011 0.00001 2.03752 R4 2.93109 0.00019 0.00024 -0.00042 -0.00018 2.93090 R5 2.09213 0.00002 -0.00017 0.00004 -0.00012 2.09200 R6 2.93535 0.00028 0.00079 -0.00019 0.00060 2.93596 R7 2.91864 -0.00006 -0.00079 0.00008 -0.00070 2.91794 R8 2.08576 0.00058 0.00158 0.00028 0.00186 2.08762 R9 2.08544 -0.00003 -0.00052 0.00029 -0.00023 2.08521 R10 2.92989 0.00033 0.00000 0.00067 0.00067 2.93057 R11 2.08624 0.00041 0.00111 0.00022 0.00132 2.08756 R12 2.08532 0.00003 -0.00058 0.00056 -0.00002 2.08530 R13 2.86710 0.00020 0.00153 -0.00116 0.00036 2.86746 R14 2.09229 0.00000 -0.00009 -0.00006 -0.00015 2.09214 R15 2.93620 0.00016 0.00013 -0.00007 0.00006 2.93626 R16 2.03763 -0.00004 0.00019 -0.00029 -0.00010 2.03753 R17 2.72805 0.00032 0.00020 0.00069 0.00087 2.72892 R18 2.94210 0.00015 0.00137 -0.00046 0.00092 2.94302 R19 2.09282 -0.00031 -0.00054 -0.00044 -0.00098 2.09184 R20 2.71899 -0.00011 -0.00035 0.00001 -0.00034 2.71866 R21 2.07803 -0.00011 -0.00032 -0.00011 -0.00043 2.07759 R22 2.07731 -0.00010 -0.00029 -0.00007 -0.00036 2.07694 R23 2.71862 -0.00007 -0.00034 0.00019 -0.00013 2.71849 R24 2.72748 0.00021 0.00048 -0.00001 0.00048 2.72796 R25 2.09253 -0.00020 -0.00034 -0.00030 -0.00064 2.09189 A1 1.99995 0.00005 0.00000 0.00006 0.00005 2.00000 A2 2.08097 -0.00009 -0.00011 -0.00049 -0.00060 2.08037 A3 2.20219 0.00005 0.00010 0.00038 0.00047 2.20267 A4 1.87234 0.00013 0.00105 0.00072 0.00178 1.87411 A5 1.97644 -0.00005 -0.00121 -0.00040 -0.00162 1.97482 A6 1.84846 -0.00018 -0.00124 -0.00156 -0.00279 1.84568 A7 1.92998 -0.00001 0.00037 0.00055 0.00093 1.93091 A8 1.90522 0.00012 0.00039 0.00119 0.00157 1.90679 A9 1.92817 -0.00001 0.00062 -0.00048 0.00014 1.92831 A10 1.91997 -0.00006 -0.00031 0.00005 -0.00027 1.91970 A11 1.90570 0.00008 0.00082 0.00010 0.00092 1.90662 A12 1.91240 0.00000 0.00012 -0.00094 -0.00082 1.91158 A13 1.93568 0.00002 -0.00055 0.00064 0.00009 1.93577 A14 1.93014 -0.00003 -0.00003 -0.00033 -0.00036 1.92978 A15 1.85889 0.00000 -0.00002 0.00048 0.00046 1.85935 A16 1.91952 0.00003 0.00075 -0.00046 0.00029 1.91981 A17 1.93510 0.00005 0.00044 0.00041 0.00085 1.93595 A18 1.92983 -0.00007 0.00023 -0.00045 -0.00022 1.92961 A19 1.90701 0.00001 -0.00039 0.00046 0.00007 1.90708 A20 1.91191 -0.00002 -0.00048 -0.00025 -0.00073 1.91119 A21 1.85945 -0.00001 -0.00060 0.00031 -0.00029 1.85916 A22 1.87308 0.00005 0.00083 -0.00016 0.00067 1.87375 A23 1.93058 0.00001 -0.00014 0.00047 0.00033 1.93091 A24 1.90780 0.00008 -0.00077 0.00062 -0.00016 1.90764 A25 1.97721 -0.00008 -0.00122 -0.00102 -0.00225 1.97496 A26 1.84571 -0.00009 -0.00023 -0.00016 -0.00038 1.84533 A27 1.92629 0.00004 0.00151 0.00026 0.00176 1.92805 A28 1.99993 -0.00002 -0.00009 -0.00005 -0.00013 1.99980 A29 2.20221 0.00007 0.00011 0.00056 0.00067 2.20288 A30 2.08092 -0.00005 -0.00002 -0.00051 -0.00053 2.08039 A31 1.94859 0.00014 0.00093 0.00111 0.00198 1.95057 A32 1.91488 -0.00005 -0.00003 -0.00032 -0.00034 1.91453 A33 1.95135 0.00001 0.00004 -0.00039 -0.00034 1.95101 A34 1.83699 -0.00008 -0.00033 -0.00015 -0.00039 1.83659 A35 1.81456 -0.00001 0.00026 0.00006 0.00030 1.81486 A36 1.99251 0.00000 -0.00082 -0.00020 -0.00105 1.99146 A37 1.91056 0.00006 0.00041 -0.00040 0.00033 1.91089 A38 1.87506 -0.00010 -0.00037 -0.00061 -0.00106 1.87400 A39 1.91111 0.00003 -0.00043 0.00071 0.00023 1.91134 A40 1.87078 0.00001 0.00059 -0.00093 -0.00004 1.87073 A41 2.01522 0.00008 0.00045 0.00059 0.00104 2.01627 A42 1.87260 0.00007 0.00032 0.00054 0.00079 1.87339 A43 1.91346 -0.00010 -0.00052 -0.00043 -0.00101 1.91244 A44 1.91480 -0.00004 -0.00040 0.00017 -0.00023 1.91456 A45 1.95132 0.00013 0.00057 -0.00047 0.00003 1.95135 A46 1.94966 -0.00001 -0.00003 0.00065 0.00064 1.95029 A47 1.83664 -0.00008 -0.00012 -0.00024 -0.00025 1.83640 A48 1.99164 0.00005 0.00001 0.00017 0.00015 1.99180 A49 1.81509 -0.00005 0.00002 -0.00039 -0.00040 1.81469 A50 1.91025 0.00010 0.00039 0.00015 0.00093 1.91118 D1 -1.00563 0.00008 0.00040 0.00214 0.00253 -1.00309 D2 -3.14000 0.00003 -0.00003 0.00120 0.00115 -3.13884 D3 1.02755 0.00019 0.00073 0.00308 0.00381 1.03136 D4 2.12423 -0.00006 -0.00008 -0.00285 -0.00292 2.12130 D5 -0.01014 -0.00011 -0.00051 -0.00379 -0.00431 -0.01445 D6 -2.12578 0.00005 0.00026 -0.00191 -0.00165 -2.12743 D7 0.00187 -0.00009 0.00037 -0.00310 -0.00274 -0.00087 D8 3.12671 -0.00013 0.00079 -0.00346 -0.00266 3.12405 D9 -3.12703 0.00006 0.00088 0.00230 0.00318 -3.12385 D10 -0.00219 0.00002 0.00131 0.00194 0.00325 0.00106 D11 0.95515 -0.00008 -0.00037 -0.00032 -0.00069 0.95447 D12 3.08314 -0.00003 -0.00072 0.00056 -0.00015 3.08299 D13 -1.17029 0.00000 -0.00021 0.00067 0.00047 -1.16982 D14 3.11818 -0.00006 -0.00093 0.00000 -0.00094 3.11724 D15 -1.03702 -0.00002 -0.00128 0.00088 -0.00040 -1.03742 D16 0.99274 0.00002 -0.00077 0.00099 0.00021 0.99295 D17 -1.04027 0.00001 0.00034 0.00054 0.00086 -1.03940 D18 1.08772 0.00005 -0.00001 0.00142 0.00140 1.08912 D19 3.11748 0.00009 0.00050 0.00153 0.00202 3.11950 D20 -3.00161 -0.00006 -0.00239 -0.00131 -0.00376 -3.00537 D21 -0.97204 -0.00010 -0.00225 -0.00104 -0.00328 -0.97532 D22 1.25692 -0.00014 -0.00333 -0.00185 -0.00519 1.25173 D23 -0.99077 0.00005 -0.00163 -0.00072 -0.00240 -0.99317 D24 1.03879 0.00001 -0.00149 -0.00044 -0.00192 1.03688 D25 -3.01543 -0.00003 -0.00257 -0.00126 -0.00382 -3.01926 D26 1.13506 0.00012 -0.00051 0.00044 -0.00012 1.13494 D27 -3.11856 0.00007 -0.00037 0.00071 0.00036 -3.11820 D28 -0.88960 0.00004 -0.00145 -0.00010 -0.00155 -0.89115 D29 0.00090 0.00000 -0.00017 -0.00042 -0.00059 0.00031 D30 2.11194 0.00007 0.00012 0.00012 0.00025 2.11219 D31 -2.11284 0.00004 -0.00021 0.00048 0.00028 -2.11257 D32 -2.10917 -0.00008 -0.00063 -0.00099 -0.00162 -2.11079 D33 0.00187 -0.00001 -0.00034 -0.00045 -0.00079 0.00108 D34 2.06027 -0.00003 -0.00067 -0.00009 -0.00076 2.05951 D35 2.11575 -0.00007 -0.00024 -0.00178 -0.00203 2.11372 D36 -2.05640 0.00000 0.00005 -0.00124 -0.00119 -2.05759 D37 0.00201 -0.00002 -0.00028 -0.00088 -0.00116 0.00084 D38 -0.95618 0.00006 0.00106 -0.00020 0.00086 -0.95532 D39 -3.12102 0.00012 0.00211 0.00087 0.00299 -3.11803 D40 1.03769 0.00001 0.00083 -0.00016 0.00069 1.03838 D41 -3.08400 -0.00004 0.00030 -0.00072 -0.00043 -3.08443 D42 1.03434 0.00002 0.00135 0.00035 0.00170 1.03605 D43 -1.09014 -0.00008 0.00007 -0.00068 -0.00060 -1.09074 D44 1.16827 -0.00002 0.00152 -0.00121 0.00030 1.16857 D45 -0.99657 0.00004 0.00257 -0.00014 0.00243 -0.99414 D46 -3.12105 -0.00006 0.00129 -0.00117 0.00013 -3.12092 D47 1.00382 -0.00003 -0.00151 0.00225 0.00074 1.00456 D48 -2.12228 0.00000 -0.00191 0.00257 0.00066 -2.12162 D49 3.13995 -0.00003 -0.00189 0.00208 0.00020 3.14015 D50 0.01386 0.00000 -0.00229 0.00240 0.00011 0.01397 D51 -1.03132 -0.00009 -0.00090 0.00169 0.00080 -1.03052 D52 2.12577 -0.00007 -0.00130 0.00201 0.00072 2.12648 D53 -1.03317 0.00004 -0.00144 0.00009 -0.00137 -1.03454 D54 0.99755 0.00000 -0.00148 -0.00038 -0.00180 0.99575 D55 3.02354 0.00002 -0.00112 -0.00075 -0.00188 3.02167 D56 0.97833 0.00009 -0.00097 0.00012 -0.00086 0.97747 D57 3.00905 0.00004 -0.00101 -0.00036 -0.00129 3.00776 D58 -1.24815 0.00007 -0.00064 -0.00073 -0.00137 -1.24951 D59 3.12295 -0.00004 -0.00172 -0.00107 -0.00281 3.12014 D60 -1.12951 -0.00009 -0.00176 -0.00154 -0.00324 -1.13275 D61 0.89648 -0.00007 -0.00140 -0.00191 -0.00332 0.89316 D62 1.88685 -0.00004 0.00157 -0.00411 -0.00254 1.88431 D63 -0.18961 -0.00001 0.00130 -0.00423 -0.00294 -0.19254 D64 -2.28979 0.00004 0.00226 -0.00396 -0.00172 -2.29151 D65 -0.00397 0.00002 0.00216 0.00029 0.00246 -0.00151 D66 -2.10581 -0.00007 0.00176 0.00090 0.00268 -2.10312 D67 2.19886 0.00001 0.00180 0.00143 0.00323 2.20210 D68 2.09487 0.00012 0.00307 0.00135 0.00440 2.09927 D69 -0.00696 0.00003 0.00267 0.00196 0.00462 -0.00234 D70 -1.98548 0.00011 0.00271 0.00249 0.00517 -1.98031 D71 -2.20980 0.00005 0.00278 0.00123 0.00401 -2.20579 D72 1.97155 -0.00004 0.00237 0.00184 0.00423 1.97578 D73 -0.00697 0.00004 0.00241 0.00237 0.00479 -0.00218 D74 2.32650 0.00003 -0.00430 0.00472 0.00047 2.32698 D75 -1.75576 0.00008 -0.00426 0.00550 0.00121 -1.75455 D76 0.31868 -0.00001 -0.00479 0.00484 0.00010 0.31878 D77 -0.32349 0.00002 0.00666 -0.00359 0.00301 -0.32048 D78 -2.33296 0.00010 0.00662 -0.00270 0.00387 -2.32909 D79 1.74943 0.00001 0.00618 -0.00351 0.00270 1.75214 D80 -1.87645 -0.00001 -0.00548 0.00121 -0.00428 -1.88073 D81 0.20115 -0.00004 -0.00571 0.00102 -0.00469 0.19646 D82 2.30045 -0.00004 -0.00575 0.00092 -0.00481 2.29564 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.010195 0.001800 NO RMS Displacement 0.002206 0.001200 NO Predicted change in Energy=-5.940584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634868 0.865735 0.534022 2 6 0 0.734876 1.253014 1.059906 3 6 0 1.545329 1.822403 -0.133603 4 6 0 0.763490 2.974762 -0.800737 5 6 0 -0.583591 3.197178 -0.065310 6 6 0 -1.313942 1.867247 -0.046263 7 1 0 -0.968102 -0.154632 0.635731 8 1 0 1.274807 0.409093 1.530872 9 1 0 2.529375 2.170915 0.227789 10 1 0 1.348525 3.911611 -0.781142 11 1 0 -1.163970 4.005696 -0.550247 12 1 0 -2.292085 1.797874 -0.494561 13 6 0 0.484768 2.384026 2.095309 14 8 0 1.720658 2.977676 2.548662 15 6 0 1.852878 4.296672 1.989661 16 6 0 -0.304711 3.545949 1.422939 17 1 0 2.150847 4.970633 2.805567 18 1 0 2.535849 4.263914 1.129175 19 8 0 0.545093 4.705756 1.551706 20 1 0 0.570099 2.747719 -1.863165 21 1 0 1.745184 1.017298 -0.861243 22 1 0 0.018240 1.997173 3.021617 23 1 0 -1.230778 3.832419 1.957487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517477 0.000000 3 C 2.472690 1.550968 0.000000 4 C 2.860941 2.535198 1.544108 0.000000 5 C 2.407790 2.604657 2.535148 1.550791 0.000000 6 C 1.341975 2.408017 2.860956 2.472154 1.517396 7 H 1.078211 2.249784 3.289055 3.854213 3.445858 8 H 2.202065 1.107040 2.200251 3.504355 3.711450 9 H 3.436526 2.180639 1.104722 2.195993 3.290848 10 H 3.865341 3.291529 2.196094 1.104688 2.180803 11 H 3.363769 3.711531 3.504377 2.200153 1.107115 12 H 2.161766 3.446119 3.854432 3.288670 2.249725 13 C 2.448756 1.553641 2.531454 2.968794 2.543793 14 O 3.750676 2.482462 2.925738 3.483483 3.491503 15 C 4.480970 3.373162 3.274881 3.274222 3.371672 16 C 2.843013 2.543636 2.969189 2.532201 1.553802 17 H 5.456217 4.344306 4.349336 4.348987 4.343297 18 H 4.685646 3.509106 2.921766 2.920228 3.506512 19 O 4.144122 3.492751 3.486325 2.928827 2.482836 20 H 3.277242 3.287193 2.190586 1.103495 2.182956 21 H 2.763039 2.183368 1.103447 2.190673 3.287640 22 H 2.809774 2.217126 3.509695 4.015155 3.366204 23 H 3.344035 3.364933 4.014921 3.510054 2.216774 6 7 8 9 10 6 C 0.000000 7 H 2.161646 0.000000 8 H 3.363805 2.479860 0.000000 9 H 3.865023 4.219826 2.525071 0.000000 10 H 3.436306 4.889645 4.197437 2.332889 0.000000 11 H 2.202148 4.330501 4.818116 4.196731 2.524835 12 H 1.078216 2.615869 4.330567 4.889523 4.219485 13 C 2.844072 3.268942 2.200707 2.777313 3.369505 14 O 4.144332 4.549735 2.798624 2.586762 3.478263 15 C 4.480607 5.441063 3.957009 2.842654 2.842533 16 C 2.448498 3.841104 3.513743 3.369146 2.779365 17 H 5.456070 6.379998 4.816631 3.824479 3.824883 18 H 4.684715 5.660805 4.075688 2.278856 2.276657 19 O 3.750553 5.172247 4.358237 3.480740 2.591978 20 H 2.761516 4.127249 4.181539 2.922936 1.769566 21 H 3.277934 3.313046 2.512645 1.769683 2.922465 22 H 3.347159 3.360891 2.514613 3.760513 4.460460 23 H 2.807816 4.208635 4.263697 4.459955 3.762866 11 12 13 14 15 11 H 0.000000 12 H 2.479965 0.000000 13 C 3.513846 3.842124 0.000000 14 O 4.356735 5.172548 1.444083 0.000000 15 C 3.954386 5.440227 2.353955 1.438650 0.000000 16 C 2.200717 3.268368 1.557377 2.385856 2.353710 17 H 4.814623 6.379412 3.157661 2.054979 1.099414 18 H 4.071338 5.659225 2.945221 2.081799 1.099071 19 O 2.798068 4.548909 2.385283 2.315629 1.438561 20 H 2.512618 3.311704 3.976062 4.565181 4.346152 21 H 4.182154 4.128353 3.492534 3.933336 4.346670 22 H 4.264973 4.211987 1.106955 2.020718 3.117455 23 H 2.514601 3.358316 2.249430 3.129065 3.118574 16 17 18 19 20 16 C 0.000000 17 H 3.157713 0.000000 18 H 2.944580 1.859561 0.000000 19 O 1.443572 2.054452 2.082514 0.000000 20 H 3.492984 5.407139 3.888074 3.936480 0.000000 21 H 3.976635 5.407301 3.889400 4.568070 2.319273 22 H 2.249172 3.665536 3.880439 3.126441 4.972822 23 H 1.106981 3.667446 3.880692 2.020171 4.360861 21 22 23 21 H 0.000000 22 H 4.361088 0.000000 23 H 4.972574 2.461818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021224 -0.668927 -0.661133 2 6 0 0.793860 -1.302260 -0.032480 3 6 0 0.694404 -0.775028 1.422730 4 6 0 0.694013 0.769077 1.425882 5 6 0 0.792733 1.302392 -0.026971 6 6 0 2.020950 0.673044 -0.657759 7 1 0 2.802591 -1.304654 -1.045655 8 1 0 0.820161 -2.408910 -0.045506 9 1 0 -0.224566 -1.170524 1.891225 10 1 0 -0.224560 1.162359 1.896934 11 1 0 0.817650 2.409194 -0.035419 12 1 0 2.801529 1.311208 -1.039847 13 6 0 -0.417716 -0.777535 -0.851350 14 8 0 -1.674757 -1.157691 -0.250764 15 6 0 -2.295990 -0.000115 0.335581 16 6 0 -0.417715 0.779841 -0.849198 17 1 0 -3.350333 -0.000159 0.024016 18 1 0 -2.122907 -0.000773 1.420938 19 8 0 -1.675781 1.157937 -0.250689 20 1 0 1.540809 1.155587 2.018543 21 1 0 1.540808 -1.163683 2.014460 22 1 0 -0.456837 -1.228182 -1.861665 23 1 0 -0.454625 1.233632 -1.858216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9951321 1.1846447 1.0819199 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1688231688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001427 -0.000246 0.000362 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670708787 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9970 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 -0.000015786 -0.000194694 -0.000145393 2 6 0.000185535 0.000085279 -0.000041327 3 6 -0.000091421 -0.000001253 0.000095267 4 6 -0.000034735 -0.000011919 0.000048996 5 6 0.000126381 0.000183038 -0.000029126 6 6 -0.000177199 -0.000071500 -0.000032761 7 1 0.000007829 0.000002256 0.000072320 8 1 0.000013009 -0.000031043 0.000047863 9 1 0.000056216 -0.000015146 0.000011607 10 1 0.000008894 0.000046752 -0.000000934 11 1 -0.000024297 0.000020554 0.000016264 12 1 -0.000003618 0.000027518 0.000013245 13 6 0.000040032 0.000007705 0.000158763 14 8 -0.000138171 -0.000035583 0.000009613 15 6 -0.000036035 -0.000108157 -0.000026747 16 6 -0.000097240 -0.000019487 0.000022827 17 1 -0.000007090 -0.000015964 0.000018128 18 1 -0.000037267 0.000016648 -0.000035651 19 8 0.000058439 0.000126364 -0.000047235 20 1 0.000026731 -0.000025937 -0.000056250 21 1 0.000000213 -0.000018256 -0.000050235 22 1 0.000064461 0.000030895 -0.000048698 23 1 0.000075119 0.000001929 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194694 RMS 0.000070775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183242 RMS 0.000035890 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -6.51D-06 DEPred=-5.94D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 4.8404D+00 7.1312D-02 Trust test= 1.10D+00 RLast= 2.38D-02 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00274 0.00415 0.00677 0.00880 0.01203 Eigenvalues --- 0.01593 0.01838 0.02676 0.03182 0.03632 Eigenvalues --- 0.04110 0.04383 0.04456 0.04811 0.05053 Eigenvalues --- 0.05171 0.05298 0.05453 0.06701 0.06735 Eigenvalues --- 0.07244 0.07483 0.07753 0.08082 0.08335 Eigenvalues --- 0.08645 0.09037 0.09589 0.09852 0.10332 Eigenvalues --- 0.11064 0.11462 0.11815 0.15779 0.15942 Eigenvalues --- 0.16008 0.16745 0.18830 0.21347 0.22691 Eigenvalues --- 0.24361 0.25117 0.25709 0.27118 0.28935 Eigenvalues --- 0.30108 0.30620 0.31534 0.31674 0.32943 Eigenvalues --- 0.33575 0.33722 0.33801 0.34005 0.34647 Eigenvalues --- 0.36027 0.37143 0.37199 0.37903 0.38212 Eigenvalues --- 0.40756 0.42282 0.54204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.75542714D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86672 0.29186 -0.19070 0.00429 0.02785 Iteration 1 RMS(Cart)= 0.00100922 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86762 0.00013 0.00024 0.00018 0.00042 2.86803 R2 2.53597 0.00013 0.00002 0.00020 0.00022 2.53618 R3 2.03752 0.00000 0.00004 -0.00003 0.00001 2.03753 R4 2.93090 -0.00005 0.00000 -0.00033 -0.00034 2.93057 R5 2.09200 0.00005 -0.00004 0.00014 0.00010 2.09210 R6 2.93596 0.00005 -0.00001 0.00025 0.00023 2.93619 R7 2.91794 0.00004 -0.00008 0.00007 -0.00002 2.91793 R8 2.08762 0.00005 0.00021 0.00000 0.00021 2.08783 R9 2.08521 0.00005 -0.00009 0.00021 0.00013 2.08534 R10 2.93057 0.00001 0.00011 -0.00015 -0.00004 2.93053 R11 2.08756 0.00004 0.00009 0.00007 0.00016 2.08772 R12 2.08530 0.00005 -0.00008 0.00023 0.00015 2.08546 R13 2.86746 0.00018 0.00019 0.00064 0.00083 2.86829 R14 2.09214 0.00002 -0.00001 0.00004 0.00003 2.09218 R15 2.93626 0.00001 -0.00007 0.00001 -0.00005 2.93621 R16 2.03753 0.00000 0.00006 -0.00008 -0.00002 2.03751 R17 2.72892 -0.00018 -0.00071 0.00029 -0.00042 2.72850 R18 2.94302 0.00006 0.00036 0.00003 0.00038 2.94340 R19 2.09184 -0.00008 -0.00008 -0.00017 -0.00024 2.09160 R20 2.71866 -0.00002 -0.00002 -0.00002 -0.00004 2.71862 R21 2.07759 0.00000 -0.00012 0.00006 -0.00006 2.07753 R22 2.07694 0.00000 -0.00009 0.00005 -0.00003 2.07691 R23 2.71849 -0.00004 -0.00012 0.00006 -0.00006 2.71842 R24 2.72796 0.00004 0.00024 0.00019 0.00043 2.72838 R25 2.09189 -0.00006 0.00003 -0.00022 -0.00019 2.09170 A1 2.00000 -0.00002 0.00005 -0.00017 -0.00012 1.99988 A2 2.08037 -0.00003 0.00003 -0.00023 -0.00020 2.08017 A3 2.20267 0.00005 -0.00006 0.00041 0.00035 2.20302 A4 1.87411 0.00001 0.00010 -0.00010 0.00000 1.87411 A5 1.97482 -0.00002 -0.00010 -0.00013 -0.00024 1.97458 A6 1.84568 0.00002 -0.00015 -0.00008 -0.00023 1.84545 A7 1.93091 0.00002 0.00003 0.00027 0.00030 1.93121 A8 1.90679 -0.00003 0.00000 0.00036 0.00035 1.90714 A9 1.92831 0.00000 0.00013 -0.00031 -0.00018 1.92812 A10 1.91970 0.00003 -0.00009 0.00017 0.00008 1.91978 A11 1.90662 -0.00002 0.00027 -0.00007 0.00020 1.90682 A12 1.91158 0.00001 -0.00025 0.00009 -0.00016 1.91142 A13 1.93577 0.00000 -0.00002 0.00028 0.00027 1.93604 A14 1.92978 -0.00002 0.00002 -0.00038 -0.00036 1.92941 A15 1.85935 0.00000 0.00007 -0.00009 -0.00002 1.85932 A16 1.91981 0.00001 0.00020 -0.00011 0.00009 1.91989 A17 1.93595 0.00001 0.00004 0.00019 0.00023 1.93618 A18 1.92961 -0.00002 0.00011 -0.00040 -0.00029 1.92932 A19 1.90708 -0.00002 -0.00004 -0.00001 -0.00005 1.90703 A20 1.91119 0.00003 -0.00022 0.00028 0.00006 1.91125 A21 1.85916 0.00000 -0.00010 0.00007 -0.00004 1.85912 A22 1.87375 0.00000 0.00022 -0.00006 0.00016 1.87391 A23 1.93091 0.00003 -0.00001 0.00019 0.00019 1.93110 A24 1.90764 -0.00003 -0.00012 -0.00008 -0.00020 1.90744 A25 1.97496 -0.00001 -0.00013 -0.00004 -0.00017 1.97479 A26 1.84533 0.00002 -0.00015 0.00013 -0.00002 1.84531 A27 1.92805 -0.00001 0.00019 -0.00016 0.00003 1.92809 A28 1.99980 -0.00003 -0.00003 -0.00001 -0.00005 1.99975 A29 2.20288 0.00004 0.00001 0.00020 0.00021 2.20309 A30 2.08039 -0.00001 0.00003 -0.00019 -0.00016 2.08023 A31 1.95057 -0.00004 0.00025 -0.00006 0.00018 1.95075 A32 1.91453 0.00001 0.00010 -0.00009 0.00001 1.91455 A33 1.95101 0.00002 0.00001 0.00010 0.00011 1.95112 A34 1.83659 0.00001 -0.00011 -0.00012 -0.00022 1.83638 A35 1.81486 0.00000 -0.00028 0.00003 -0.00025 1.81461 A36 1.99146 0.00001 0.00002 0.00013 0.00014 1.99160 A37 1.91089 -0.00001 0.00002 -0.00022 -0.00016 1.91073 A38 1.87400 -0.00004 -0.00005 -0.00031 -0.00037 1.87363 A39 1.91134 0.00002 0.00006 0.00036 0.00041 1.91174 A40 1.87073 0.00008 -0.00012 -0.00006 -0.00013 1.87060 A41 2.01627 0.00002 0.00009 0.00022 0.00031 2.01657 A42 1.87339 -0.00002 -0.00009 0.00012 0.00002 1.87340 A43 1.91244 -0.00005 0.00009 -0.00035 -0.00026 1.91218 A44 1.91456 0.00001 -0.00013 0.00007 -0.00006 1.91450 A45 1.95135 -0.00004 0.00036 -0.00056 -0.00021 1.95114 A46 1.95029 0.00003 -0.00025 0.00067 0.00042 1.95071 A47 1.83640 0.00002 -0.00009 0.00003 -0.00004 1.83636 A48 1.99180 -0.00002 0.00010 -0.00007 0.00003 1.99182 A49 1.81469 0.00000 0.00006 -0.00023 -0.00018 1.81452 A50 1.91118 -0.00011 -0.00033 -0.00016 -0.00043 1.91075 D1 -1.00309 -0.00001 -0.00055 -0.00007 -0.00062 -1.00372 D2 -3.13884 -0.00003 -0.00059 -0.00026 -0.00085 -3.13969 D3 1.03136 -0.00003 -0.00058 0.00025 -0.00033 1.03103 D4 2.12130 0.00003 0.00097 0.00053 0.00150 2.12280 D5 -0.01445 0.00001 0.00093 0.00034 0.00127 -0.01318 D6 -2.12743 0.00001 0.00094 0.00085 0.00179 -2.12564 D7 -0.00087 0.00002 0.00099 -0.00008 0.00092 0.00005 D8 3.12405 0.00002 0.00134 0.00015 0.00149 3.12553 D9 -3.12385 -0.00002 -0.00065 -0.00072 -0.00137 -3.12523 D10 0.00106 -0.00002 -0.00031 -0.00049 -0.00080 0.00026 D11 0.95447 0.00002 -0.00032 0.00048 0.00016 0.95463 D12 3.08299 0.00003 -0.00023 0.00090 0.00067 3.08366 D13 -1.16982 0.00002 -0.00013 0.00079 0.00066 -1.16916 D14 3.11724 0.00001 -0.00037 0.00042 0.00005 3.11730 D15 -1.03742 0.00002 -0.00027 0.00084 0.00056 -1.03685 D16 0.99295 0.00001 -0.00018 0.00074 0.00056 0.99351 D17 -1.03940 0.00001 -0.00020 0.00045 0.00025 -1.03915 D18 1.08912 0.00001 -0.00010 0.00087 0.00076 1.08989 D19 3.11950 0.00000 0.00000 0.00076 0.00076 3.12025 D20 -3.00537 -0.00001 -0.00043 -0.00049 -0.00093 -3.00630 D21 -0.97532 -0.00002 -0.00035 -0.00073 -0.00108 -0.97640 D22 1.25173 0.00001 -0.00024 -0.00056 -0.00080 1.25093 D23 -0.99317 0.00000 -0.00040 -0.00048 -0.00088 -0.99405 D24 1.03688 -0.00001 -0.00032 -0.00071 -0.00103 1.03585 D25 -3.01926 0.00001 -0.00021 -0.00054 -0.00075 -3.02001 D26 1.13494 0.00000 -0.00029 -0.00010 -0.00039 1.13455 D27 -3.11820 -0.00001 -0.00021 -0.00034 -0.00054 -3.11874 D28 -0.89115 0.00002 -0.00010 -0.00016 -0.00026 -0.89141 D29 0.00031 0.00001 0.00040 -0.00033 0.00008 0.00039 D30 2.11219 -0.00001 0.00051 -0.00029 0.00022 2.11241 D31 -2.11257 -0.00002 0.00047 -0.00034 0.00014 -2.11243 D32 -2.11079 0.00001 0.00014 -0.00054 -0.00040 -2.11119 D33 0.00108 -0.00001 0.00024 -0.00050 -0.00026 0.00083 D34 2.05951 -0.00002 0.00021 -0.00055 -0.00034 2.05917 D35 2.11372 0.00002 0.00005 -0.00036 -0.00031 2.11341 D36 -2.05759 0.00001 0.00015 -0.00032 -0.00016 -2.05775 D37 0.00084 0.00000 0.00012 -0.00037 -0.00025 0.00059 D38 -0.95532 -0.00001 -0.00002 0.00018 0.00016 -0.95516 D39 -3.11803 -0.00001 0.00000 0.00015 0.00015 -3.11788 D40 1.03838 0.00000 -0.00015 0.00026 0.00012 1.03850 D41 -3.08443 -0.00001 -0.00017 0.00002 -0.00014 -3.08457 D42 1.03605 -0.00001 -0.00014 -0.00001 -0.00015 1.03589 D43 -1.09074 0.00000 -0.00029 0.00011 -0.00018 -1.09092 D44 1.16857 -0.00001 0.00010 -0.00021 -0.00010 1.16847 D45 -0.99414 -0.00002 0.00013 -0.00024 -0.00011 -0.99425 D46 -3.12092 0.00000 -0.00002 -0.00012 -0.00014 -3.12106 D47 1.00456 -0.00003 -0.00093 0.00009 -0.00084 1.00372 D48 -2.12162 -0.00003 -0.00125 -0.00012 -0.00137 -2.12299 D49 3.14015 0.00000 -0.00088 0.00027 -0.00060 3.13955 D50 0.01397 0.00000 -0.00119 0.00006 -0.00113 0.01284 D51 -1.03052 0.00000 -0.00082 0.00015 -0.00067 -1.03119 D52 2.12648 0.00000 -0.00114 -0.00006 -0.00120 2.12528 D53 -1.03454 0.00000 -0.00028 -0.00048 -0.00077 -1.03531 D54 0.99575 0.00001 -0.00026 -0.00073 -0.00099 0.99477 D55 3.02167 0.00000 -0.00012 -0.00095 -0.00107 3.02060 D56 0.97747 0.00000 -0.00017 -0.00052 -0.00069 0.97677 D57 3.00776 0.00000 -0.00015 -0.00077 -0.00091 3.00685 D58 -1.24951 -0.00001 -0.00001 -0.00099 -0.00099 -1.25051 D59 3.12014 -0.00001 -0.00031 -0.00057 -0.00089 3.11925 D60 -1.13275 0.00000 -0.00029 -0.00082 -0.00111 -1.13386 D61 0.89316 -0.00001 -0.00015 -0.00104 -0.00119 0.89197 D62 1.88431 -0.00002 -0.00100 -0.00199 -0.00299 1.88132 D63 -0.19254 -0.00001 -0.00119 -0.00177 -0.00297 -0.19551 D64 -2.29151 -0.00002 -0.00104 -0.00188 -0.00292 -2.29442 D65 -0.00151 0.00001 0.00058 0.00068 0.00126 -0.00025 D66 -2.10312 0.00004 0.00028 0.00128 0.00157 -2.10156 D67 2.20210 0.00004 0.00022 0.00157 0.00179 2.20389 D68 2.09927 -0.00003 0.00087 0.00049 0.00136 2.10062 D69 -0.00234 0.00000 0.00057 0.00110 0.00166 -0.00068 D70 -1.98031 0.00000 0.00050 0.00139 0.00189 -1.97842 D71 -2.20579 -0.00003 0.00047 0.00052 0.00099 -2.20480 D72 1.97578 0.00000 0.00017 0.00113 0.00130 1.97708 D73 -0.00218 0.00000 0.00011 0.00142 0.00152 -0.00066 D74 2.32698 0.00003 0.00123 0.00178 0.00302 2.33000 D75 -1.75455 0.00004 0.00135 0.00207 0.00342 -1.75114 D76 0.31878 0.00003 0.00142 0.00182 0.00325 0.32203 D77 -0.32048 -0.00001 -0.00097 -0.00106 -0.00203 -0.32251 D78 -2.32909 0.00000 -0.00081 -0.00073 -0.00154 -2.33063 D79 1.75214 0.00003 -0.00091 -0.00086 -0.00176 1.75037 D80 -1.88073 0.00000 0.00026 0.00015 0.00041 -1.88032 D81 0.19646 0.00000 0.00024 -0.00005 0.00019 0.19665 D82 2.29564 -0.00001 0.00034 -0.00022 0.00012 2.29576 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.006746 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-9.016430D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634202 0.865310 0.533464 2 6 0 0.735378 1.253397 1.059814 3 6 0 1.545713 1.823301 -0.133298 4 6 0 0.763569 2.975424 -0.800461 5 6 0 -0.583747 3.197349 -0.065364 6 6 0 -1.313955 1.866841 -0.046255 7 1 0 -0.967253 -0.155004 0.636341 8 1 0 1.275406 0.409603 1.531018 9 1 0 2.529883 2.171816 0.228091 10 1 0 1.348162 3.912651 -0.780906 11 1 0 -1.164497 4.005590 -0.550356 12 1 0 -2.292516 1.797617 -0.493638 13 6 0 0.483934 2.383937 2.095594 14 8 0 1.718900 2.977723 2.550576 15 6 0 1.852997 4.295443 1.989072 16 6 0 -0.305045 3.546259 1.422857 17 1 0 2.152425 4.970101 2.803825 18 1 0 2.535130 4.260344 1.128035 19 8 0 0.545574 4.705783 1.551315 20 1 0 0.570553 2.748095 -1.862979 21 1 0 1.745562 1.018365 -0.861228 22 1 0 0.016729 1.996660 3.021231 23 1 0 -1.230732 3.833525 1.957425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517697 0.000000 3 C 2.472721 1.550790 0.000000 4 C 2.861066 2.535112 1.544100 0.000000 5 C 2.408224 2.604815 2.535197 1.550767 0.000000 6 C 1.342089 2.408208 2.861324 2.472627 1.517833 7 H 1.078214 2.249860 3.289534 3.854831 3.446409 8 H 2.202133 1.107092 2.200353 3.504455 3.711659 9 H 3.436807 2.180712 1.104832 2.196262 3.291280 10 H 3.865698 3.291714 2.196316 1.104774 2.180810 11 H 3.364110 3.711702 3.504506 2.200280 1.107132 12 H 2.161976 3.446379 3.855193 3.289533 2.250014 13 C 2.448818 1.553765 2.531729 2.969038 2.543879 14 O 3.750750 2.482537 2.926750 3.484553 3.491928 15 C 4.480041 3.371444 3.272669 3.272735 3.371088 16 C 2.843739 2.543914 2.969092 2.531981 1.553774 17 H 5.456110 4.343211 4.347084 4.347244 4.342986 18 H 4.682354 3.505067 2.917034 2.916941 3.504505 19 O 4.144530 3.492359 3.485241 2.927886 2.482819 20 H 3.277080 3.286945 2.190429 1.103576 2.183039 21 H 2.762584 2.183143 1.103513 2.190453 3.287408 22 H 2.809386 2.217217 3.509829 4.015106 3.365901 23 H 3.345716 3.365762 4.015068 3.509915 2.216976 6 7 8 9 10 6 C 0.000000 7 H 2.161943 0.000000 8 H 3.363944 2.479667 0.000000 9 H 3.865664 4.220274 2.525217 0.000000 10 H 3.436847 4.890352 4.197812 2.333461 0.000000 11 H 2.202430 4.331015 4.818336 4.197278 2.524925 12 H 1.078205 2.616468 4.330807 4.890445 4.220241 13 C 2.843819 3.268269 2.200720 2.778214 3.370179 14 O 4.144369 4.549032 2.798469 2.588652 3.479987 15 C 4.479982 5.439684 3.955145 2.840602 2.841507 16 C 2.448802 3.841416 3.513991 3.369477 2.779191 17 H 5.456094 6.379426 4.815323 3.821947 3.823000 18 H 4.682229 5.657186 4.071548 2.274177 2.274608 19 O 3.750956 5.172337 4.357778 3.479855 2.590842 20 H 2.761967 4.127884 4.181457 2.922952 1.769675 21 H 3.277917 3.313438 2.512863 1.769808 2.922544 22 H 3.346198 3.359402 2.514707 3.761416 4.460938 23 H 2.808826 4.209875 4.264480 4.460280 3.762368 11 12 13 14 15 11 H 0.000000 12 H 2.480078 0.000000 13 C 3.513991 3.841428 0.000000 14 O 4.357324 5.172171 1.443860 0.000000 15 C 3.954488 5.439509 2.353622 1.438629 0.000000 16 C 2.200730 3.268141 1.557580 2.385652 2.353512 17 H 4.814850 6.379296 3.158116 2.054665 1.099383 18 H 4.070521 5.656945 2.943549 2.082059 1.099055 19 O 2.798506 4.549068 2.385583 2.315471 1.438528 20 H 2.512900 3.312955 3.976232 4.566279 4.344795 21 H 4.181937 4.128975 3.492748 3.934489 4.344535 22 H 4.264660 4.210289 1.106827 2.020244 3.117953 23 H 2.514549 3.358573 2.249550 3.128027 3.118293 16 17 18 19 20 16 C 0.000000 17 H 3.158093 0.000000 18 H 2.943371 1.859701 0.000000 19 O 1.443797 2.054413 2.082286 0.000000 20 H 3.492915 5.405432 3.884924 3.935807 0.000000 21 H 3.976465 5.405031 3.884715 4.566989 2.318646 22 H 2.249354 3.667398 3.879536 3.127247 4.972613 23 H 1.106879 3.667962 3.879663 2.020154 4.360994 21 22 23 21 H 0.000000 22 H 4.361125 0.000000 23 H 4.972751 2.462096 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021382 -0.670488 -0.659466 2 6 0 0.793273 -1.302349 -0.030256 3 6 0 0.693503 -0.772915 1.423943 4 6 0 0.693632 0.771185 1.424846 5 6 0 0.792922 1.302466 -0.028687 6 6 0 2.021280 0.671600 -0.658737 7 1 0 2.801846 -1.307379 -1.043903 8 1 0 0.819164 -2.409077 -0.041914 9 1 0 -0.225539 -1.167734 1.893128 10 1 0 -0.224860 1.165726 1.895203 11 1 0 0.818378 2.409259 -0.038842 12 1 0 2.801497 1.309088 -1.042661 13 6 0 -0.417551 -0.778386 -0.850959 14 8 0 -1.675148 -1.157722 -0.251552 15 6 0 -2.294842 -0.000117 0.336312 16 6 0 -0.417652 0.779194 -0.850216 17 1 0 -3.349738 -0.000158 0.026733 18 1 0 -2.119393 -0.000452 1.421273 19 8 0 -1.675657 1.157749 -0.251326 20 1 0 1.540586 1.158002 2.017232 21 1 0 1.539962 -1.160644 2.016324 22 1 0 -0.455824 -1.230042 -1.860715 23 1 0 -0.455316 1.232053 -1.859514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948208 1.1847878 1.0820947 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1721332480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000598 0.000043 0.000068 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671500301 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9970 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 -0.000057458 0.000036052 -0.000045712 2 6 0.000019087 0.000039864 -0.000014258 3 6 -0.000031163 -0.000006052 0.000063914 4 6 -0.000055887 0.000004621 0.000000516 5 6 0.000024759 -0.000037358 0.000002435 6 6 0.000046431 0.000002303 0.000032885 7 1 0.000018196 0.000015634 0.000003079 8 1 0.000016394 -0.000004253 0.000022651 9 1 -0.000006313 -0.000023774 -0.000013009 10 1 -0.000005806 0.000003096 0.000002239 11 1 -0.000009104 -0.000003999 0.000016516 12 1 0.000028249 0.000016167 -0.000004025 13 6 -0.000011985 0.000037319 0.000014312 14 8 -0.000025506 -0.000003734 0.000007565 15 6 -0.000006257 -0.000044869 0.000011554 16 6 -0.000026325 -0.000023308 0.000016287 17 1 0.000011253 0.000004188 0.000016575 18 1 0.000000062 0.000009156 -0.000020837 19 8 -0.000029293 0.000000584 -0.000037138 20 1 0.000021207 -0.000003157 -0.000024775 21 1 0.000021479 -0.000011999 -0.000034083 22 1 0.000016157 0.000000956 -0.000016538 23 1 0.000041823 -0.000007439 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063914 RMS 0.000024228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065990 RMS 0.000013323 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -7.92D-07 DEPred=-9.02D-07 R= 8.78D-01 Trust test= 8.78D-01 RLast= 1.14D-02 DXMaxT set to 2.88D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00277 0.00407 0.00655 0.00943 0.01205 Eigenvalues --- 0.01628 0.01815 0.02633 0.03171 0.03628 Eigenvalues --- 0.04114 0.04364 0.04472 0.04785 0.05073 Eigenvalues --- 0.05113 0.05298 0.05455 0.06702 0.06779 Eigenvalues --- 0.07350 0.07405 0.07779 0.08074 0.08324 Eigenvalues --- 0.08568 0.09003 0.09405 0.09864 0.10342 Eigenvalues --- 0.11084 0.11461 0.11710 0.15602 0.15851 Eigenvalues --- 0.16014 0.16717 0.18878 0.21533 0.23572 Eigenvalues --- 0.24515 0.24993 0.25904 0.27935 0.29112 Eigenvalues --- 0.30128 0.30421 0.31534 0.31806 0.32958 Eigenvalues --- 0.33537 0.33684 0.33772 0.33984 0.34664 Eigenvalues --- 0.35731 0.37080 0.37253 0.37792 0.37988 Eigenvalues --- 0.40703 0.42608 0.57251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.70014372D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07058 -0.06656 -0.01098 0.00527 0.00168 Iteration 1 RMS(Cart)= 0.00026828 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86803 0.00000 0.00002 0.00008 0.00011 2.86814 R2 2.53618 -0.00006 0.00002 -0.00012 -0.00010 2.53608 R3 2.03753 -0.00002 0.00000 -0.00005 -0.00006 2.03747 R4 2.93057 -0.00003 -0.00002 -0.00005 -0.00007 2.93049 R5 2.09210 0.00002 0.00001 0.00007 0.00008 2.09218 R6 2.93619 -0.00001 0.00002 0.00001 0.00003 2.93622 R7 2.91793 0.00001 0.00000 0.00006 0.00006 2.91798 R8 2.08783 -0.00002 0.00001 -0.00002 -0.00001 2.08782 R9 2.08534 0.00004 0.00001 0.00009 0.00010 2.08544 R10 2.93053 -0.00002 0.00000 -0.00006 -0.00005 2.93047 R11 2.08772 0.00000 0.00001 0.00001 0.00002 2.08774 R12 2.08546 0.00002 0.00002 0.00005 0.00006 2.08552 R13 2.86829 -0.00007 0.00005 -0.00021 -0.00016 2.86813 R14 2.09218 -0.00001 0.00000 -0.00001 -0.00001 2.09217 R15 2.93621 -0.00001 0.00000 -0.00005 -0.00005 2.93616 R16 2.03751 -0.00003 -0.00001 -0.00006 -0.00007 2.03744 R17 2.72850 -0.00003 -0.00001 -0.00013 -0.00014 2.72836 R18 2.94340 -0.00003 0.00001 -0.00009 -0.00008 2.94332 R19 2.09160 -0.00002 -0.00003 -0.00006 -0.00008 2.09152 R20 2.71862 -0.00001 -0.00001 -0.00004 -0.00004 2.71857 R21 2.07753 0.00002 0.00000 0.00004 0.00004 2.07757 R22 2.07691 0.00002 0.00000 0.00004 0.00004 2.07696 R23 2.71842 0.00002 -0.00001 0.00007 0.00007 2.71849 R24 2.72838 -0.00002 0.00003 -0.00003 0.00001 2.72839 R25 2.09170 -0.00004 -0.00002 -0.00010 -0.00012 2.09158 A1 1.99988 0.00000 -0.00001 -0.00002 -0.00003 1.99985 A2 2.08017 -0.00001 -0.00002 -0.00007 -0.00009 2.08008 A3 2.20302 0.00002 0.00003 0.00009 0.00012 2.20314 A4 1.87411 -0.00001 0.00000 -0.00015 -0.00015 1.87396 A5 1.97458 0.00001 -0.00002 0.00011 0.00009 1.97467 A6 1.84545 0.00000 -0.00001 -0.00004 -0.00005 1.84539 A7 1.93121 0.00000 0.00003 0.00003 0.00006 1.93127 A8 1.90714 0.00002 0.00002 0.00019 0.00021 1.90735 A9 1.92812 -0.00001 -0.00003 -0.00012 -0.00015 1.92798 A10 1.91978 -0.00001 0.00001 -0.00002 -0.00002 1.91976 A11 1.90682 -0.00001 0.00000 0.00001 0.00001 1.90682 A12 1.91142 0.00002 -0.00001 0.00019 0.00018 1.91160 A13 1.93604 0.00001 0.00003 0.00012 0.00014 1.93618 A14 1.92941 -0.00001 -0.00003 -0.00011 -0.00015 1.92927 A15 1.85932 -0.00001 0.00001 -0.00018 -0.00017 1.85916 A16 1.91989 -0.00001 0.00000 -0.00003 -0.00003 1.91986 A17 1.93618 0.00000 0.00002 0.00004 0.00005 1.93623 A18 1.92932 -0.00001 -0.00003 -0.00004 -0.00007 1.92924 A19 1.90703 0.00000 -0.00001 -0.00011 -0.00012 1.90691 A20 1.91125 0.00002 0.00001 0.00022 0.00024 1.91148 A21 1.85912 0.00000 0.00001 -0.00007 -0.00006 1.85906 A22 1.87391 0.00000 0.00001 -0.00004 -0.00003 1.87388 A23 1.93110 0.00000 0.00002 0.00010 0.00013 1.93123 A24 1.90744 0.00001 -0.00002 0.00006 0.00004 1.90748 A25 1.97479 0.00000 -0.00001 -0.00007 -0.00008 1.97470 A26 1.84531 0.00000 0.00001 0.00006 0.00006 1.84537 A27 1.92809 -0.00001 -0.00001 -0.00011 -0.00012 1.92797 A28 1.99975 0.00002 0.00000 0.00004 0.00003 1.99979 A29 2.20309 0.00001 0.00002 0.00008 0.00010 2.20319 A30 2.08023 -0.00003 -0.00002 -0.00012 -0.00014 2.08009 A31 1.95075 -0.00001 -0.00003 0.00015 0.00012 1.95087 A32 1.91455 -0.00001 0.00000 -0.00002 -0.00002 1.91453 A33 1.95112 0.00001 0.00001 -0.00008 -0.00007 1.95105 A34 1.83638 0.00001 0.00000 0.00001 0.00001 1.83639 A35 1.81461 0.00000 0.00001 -0.00011 -0.00011 1.81450 A36 1.99160 0.00000 0.00001 0.00007 0.00008 1.99168 A37 1.91073 -0.00001 0.00000 -0.00010 -0.00010 1.91063 A38 1.87363 -0.00001 -0.00002 -0.00010 -0.00012 1.87351 A39 1.91174 0.00001 0.00001 0.00014 0.00016 1.91190 A40 1.87060 0.00001 0.00002 -0.00007 -0.00004 1.87056 A41 2.01657 0.00000 0.00002 0.00002 0.00004 2.01662 A42 1.87340 0.00001 0.00001 0.00008 0.00008 1.87349 A43 1.91218 -0.00002 -0.00004 -0.00009 -0.00013 1.91205 A44 1.91450 0.00000 0.00000 0.00001 0.00001 1.91451 A45 1.95114 -0.00001 -0.00006 -0.00007 -0.00013 1.95101 A46 1.95071 0.00001 0.00005 0.00016 0.00021 1.95092 A47 1.83636 0.00001 0.00001 0.00001 0.00002 1.83637 A48 1.99182 -0.00001 0.00000 -0.00006 -0.00006 1.99176 A49 1.81452 0.00000 0.00000 -0.00006 -0.00006 1.81445 A50 1.91075 -0.00002 -0.00001 -0.00012 -0.00013 1.91063 D1 -1.00372 -0.00001 -0.00002 -0.00015 -0.00017 -1.00389 D2 -3.13969 -0.00001 -0.00005 -0.00015 -0.00020 -3.13989 D3 1.03103 0.00000 0.00000 -0.00003 -0.00003 1.03100 D4 2.12280 -0.00001 0.00007 -0.00034 -0.00027 2.12253 D5 -0.01318 0.00000 0.00004 -0.00034 -0.00030 -0.01348 D6 -2.12564 0.00000 0.00009 -0.00022 -0.00013 -2.12577 D7 0.00005 0.00000 0.00003 0.00006 0.00009 0.00014 D8 3.12553 0.00000 0.00006 -0.00045 -0.00040 3.12514 D9 -3.12523 0.00000 -0.00008 0.00027 0.00020 -3.12503 D10 0.00026 0.00000 -0.00005 -0.00024 -0.00029 -0.00003 D11 0.95463 0.00000 0.00002 0.00012 0.00014 0.95477 D12 3.08366 0.00000 0.00006 0.00025 0.00031 3.08397 D13 -1.16916 0.00000 0.00007 0.00015 0.00022 -1.16894 D14 3.11730 0.00000 0.00002 0.00017 0.00019 3.11749 D15 -1.03685 0.00001 0.00006 0.00030 0.00036 -1.03649 D16 0.99351 0.00000 0.00007 0.00020 0.00027 0.99378 D17 -1.03915 0.00000 0.00002 0.00015 0.00018 -1.03897 D18 1.08989 0.00001 0.00006 0.00029 0.00035 1.09023 D19 3.12025 0.00000 0.00007 0.00019 0.00025 3.12051 D20 -3.00630 0.00001 -0.00004 -0.00016 -0.00021 -3.00651 D21 -0.97640 0.00001 -0.00007 -0.00008 -0.00014 -0.97655 D22 1.25093 0.00001 -0.00004 -0.00007 -0.00011 1.25082 D23 -0.99405 0.00000 -0.00004 -0.00027 -0.00031 -0.99436 D24 1.03585 0.00000 -0.00006 -0.00019 -0.00024 1.03560 D25 -3.02001 0.00000 -0.00003 -0.00018 -0.00021 -3.02022 D26 1.13455 0.00000 0.00000 -0.00020 -0.00020 1.13435 D27 -3.11874 0.00000 -0.00002 -0.00011 -0.00014 -3.11887 D28 -0.89141 0.00000 0.00000 -0.00010 -0.00010 -0.89151 D29 0.00039 0.00000 -0.00001 -0.00010 -0.00011 0.00028 D30 2.11241 -0.00001 -0.00002 -0.00023 -0.00025 2.11216 D31 -2.11243 -0.00002 -0.00001 -0.00032 -0.00034 -2.11277 D32 -2.11119 0.00000 -0.00003 -0.00017 -0.00020 -2.11139 D33 0.00083 -0.00001 -0.00004 -0.00030 -0.00034 0.00048 D34 2.05917 -0.00001 -0.00003 -0.00040 -0.00043 2.05874 D35 2.11341 0.00001 -0.00004 0.00005 0.00001 2.11342 D36 -2.05775 0.00001 -0.00005 -0.00008 -0.00013 -2.05788 D37 0.00059 0.00000 -0.00004 -0.00018 -0.00022 0.00038 D38 -0.95516 -0.00001 0.00002 -0.00003 -0.00001 -0.95517 D39 -3.11788 0.00000 0.00001 0.00002 0.00003 -3.11784 D40 1.03850 0.00000 0.00002 0.00005 0.00007 1.03857 D41 -3.08457 0.00000 0.00001 0.00002 0.00002 -3.08455 D42 1.03589 0.00000 0.00000 0.00006 0.00007 1.03596 D43 -1.09092 0.00000 0.00001 0.00009 0.00010 -1.09082 D44 1.16847 -0.00001 -0.00001 0.00004 0.00003 1.16850 D45 -0.99425 0.00000 -0.00001 0.00009 0.00007 -0.99418 D46 -3.12106 0.00000 -0.00001 0.00012 0.00011 -3.12095 D47 1.00372 0.00001 -0.00003 0.00006 0.00002 1.00375 D48 -2.12299 0.00001 -0.00006 0.00053 0.00047 -2.12252 D49 3.13955 0.00001 -0.00001 0.00011 0.00011 3.13966 D50 0.01284 0.00001 -0.00003 0.00059 0.00056 0.01340 D51 -1.03119 0.00000 -0.00002 -0.00002 -0.00004 -1.03124 D52 2.12528 0.00000 -0.00004 0.00045 0.00041 2.12569 D53 -1.03531 0.00000 -0.00005 -0.00011 -0.00016 -1.03547 D54 0.99477 0.00001 -0.00008 -0.00013 -0.00021 0.99455 D55 3.02060 0.00000 -0.00009 -0.00015 -0.00024 3.02035 D56 0.97677 0.00000 -0.00005 -0.00010 -0.00014 0.97663 D57 3.00685 0.00001 -0.00007 -0.00012 -0.00020 3.00665 D58 -1.25051 0.00000 -0.00008 -0.00014 -0.00022 -1.25073 D59 3.11925 -0.00001 -0.00006 -0.00021 -0.00027 3.11898 D60 -1.13386 0.00000 -0.00009 -0.00023 -0.00032 -1.13418 D61 0.89197 0.00000 -0.00010 -0.00025 -0.00035 0.89162 D62 1.88132 -0.00001 -0.00006 -0.00072 -0.00078 1.88054 D63 -0.19551 0.00000 -0.00004 -0.00078 -0.00082 -0.19633 D64 -2.29442 -0.00001 -0.00006 -0.00081 -0.00087 -2.29529 D65 -0.00025 0.00000 0.00007 0.00017 0.00025 -0.00001 D66 -2.10156 0.00001 0.00014 0.00025 0.00039 -2.10117 D67 2.20389 0.00001 0.00014 0.00034 0.00048 2.20437 D68 2.10062 -0.00001 0.00003 0.00034 0.00038 2.10100 D69 -0.00068 0.00000 0.00010 0.00042 0.00052 -0.00016 D70 -1.97842 0.00000 0.00010 0.00051 0.00061 -1.97781 D71 -2.20480 0.00000 0.00005 0.00024 0.00029 -2.20451 D72 1.97708 0.00001 0.00012 0.00032 0.00043 1.97751 D73 -0.00066 0.00001 0.00011 0.00042 0.00053 -0.00013 D74 2.33000 0.00001 -0.00003 0.00087 0.00085 2.33084 D75 -1.75114 0.00001 -0.00001 0.00093 0.00092 -1.75022 D76 0.32203 0.00000 -0.00003 0.00086 0.00083 0.32286 D77 -0.32251 0.00000 0.00011 -0.00057 -0.00046 -0.32297 D78 -2.33063 0.00000 0.00012 -0.00046 -0.00034 -2.33097 D79 1.75037 0.00001 0.00012 -0.00049 -0.00037 1.75001 D80 -1.88032 0.00000 -0.00010 0.00011 0.00000 -1.88032 D81 0.19665 0.00000 -0.00013 0.00009 -0.00005 0.19661 D82 2.29576 -0.00001 -0.00013 -0.00001 -0.00014 2.29562 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-8.349142D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3421 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5508 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5538 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5441 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1048 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1035 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5508 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1048 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5178 -DE/DX = -0.0001 ! ! R14 R(5,11) 1.1071 -DE/DX = 0.0 ! ! R15 R(5,16) 1.5538 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4439 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5576 -DE/DX = 0.0 ! ! R19 R(13,22) 1.1068 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4386 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0994 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4385 -DE/DX = 0.0 ! ! R24 R(16,19) 1.4438 -DE/DX = 0.0 ! ! R25 R(16,23) 1.1069 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.5849 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.185 -DE/DX = 0.0 ! ! A3 A(6,1,7) 126.2237 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.3787 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.1352 -DE/DX = 0.0 ! ! A6 A(1,2,13) 105.7364 -DE/DX = 0.0 ! ! A7 A(3,2,8) 110.6503 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.2713 -DE/DX = 0.0 ! ! A9 A(8,2,13) 110.4734 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.9951 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.2525 -DE/DX = 0.0 ! ! A12 A(2,3,21) 109.5164 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.927 -DE/DX = 0.0 ! ! A14 A(4,3,21) 110.5473 -DE/DX = 0.0 ! ! A15 A(9,3,21) 106.5315 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.0018 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.9347 -DE/DX = 0.0 ! ! A18 A(3,4,20) 110.5418 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.2649 -DE/DX = 0.0 ! ! A20 A(5,4,20) 109.5063 -DE/DX = 0.0 ! ! A21 A(10,4,20) 106.5196 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.3671 -DE/DX = 0.0 ! ! A23 A(4,5,11) 110.6438 -DE/DX = 0.0 ! ! A24 A(4,5,16) 109.2882 -DE/DX = 0.0 ! ! A25 A(6,5,11) 113.1471 -DE/DX = 0.0 ! ! A26 A(6,5,16) 105.7284 -DE/DX = 0.0 ! ! A27 A(11,5,16) 110.4712 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.5774 -DE/DX = 0.0 ! ! A29 A(1,6,12) 126.228 -DE/DX = 0.0 ! ! A30 A(5,6,12) 119.1883 -DE/DX = 0.0 ! ! A31 A(2,13,14) 111.7698 -DE/DX = 0.0 ! ! A32 A(2,13,16) 109.6954 -DE/DX = 0.0 ! ! A33 A(2,13,22) 111.7907 -DE/DX = 0.0 ! ! A34 A(14,13,16) 105.2166 -DE/DX = 0.0 ! ! A35 A(14,13,22) 103.9696 -DE/DX = 0.0 ! ! A36 A(16,13,22) 114.1105 -DE/DX = 0.0 ! ! A37 A(13,14,15) 109.4765 -DE/DX = 0.0 ! ! A38 A(14,15,17) 107.351 -DE/DX = 0.0 ! ! A39 A(14,15,18) 109.5348 -DE/DX = 0.0 ! ! A40 A(14,15,19) 107.1775 -DE/DX = 0.0 ! ! A41 A(17,15,18) 115.5411 -DE/DX = 0.0 ! ! A42 A(17,15,19) 107.3382 -DE/DX = 0.0 ! ! A43 A(18,15,19) 109.56 -DE/DX = 0.0 ! ! A44 A(5,16,13) 109.6928 -DE/DX = 0.0 ! ! A45 A(5,16,19) 111.7921 -DE/DX = 0.0 ! ! A46 A(5,16,23) 111.7677 -DE/DX = 0.0 ! ! A47 A(13,16,19) 105.2154 -DE/DX = 0.0 ! ! A48 A(13,16,23) 114.1231 -DE/DX = 0.0 ! ! A49 A(19,16,23) 103.9641 -DE/DX = 0.0 ! ! A50 A(15,19,16) 109.4782 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.5087 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8913 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 59.0736 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 121.6273 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.7552 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -121.7904 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0028 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.0799 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.0622 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.015 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.6962 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 176.6808 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -66.9877 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 178.6079 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -59.4074 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 56.924 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) -59.5389 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) 62.4458 -DE/DX = 0.0 ! ! D19 D(13,2,3,21) 178.7773 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -172.2484 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -55.9438 -DE/DX = 0.0 ! ! D22 D(1,2,13,22) 71.6728 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) -56.9549 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 59.3497 -DE/DX = 0.0 ! ! D25 D(3,2,13,22) -173.0337 -DE/DX = 0.0 ! ! D26 D(8,2,13,14) 65.0049 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) -178.6905 -DE/DX = 0.0 ! ! D28 D(8,2,13,22) -51.0739 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0222 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 121.032 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -121.0335 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.9624 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0474 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 117.9819 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 121.0897 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -117.9005 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) 0.034 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -54.7264 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -178.6411 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) 59.5015 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -176.7331 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 59.3523 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) -62.5051 -DE/DX = 0.0 ! ! D44 D(20,4,5,6) 66.9484 -DE/DX = 0.0 ! ! D45 D(20,4,5,11) -56.9663 -DE/DX = 0.0 ! ! D46 D(20,4,5,16) -178.8237 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 57.5091 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -121.6382 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 179.8829 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.7356 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) -59.0831 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) 121.7696 -DE/DX = 0.0 ! ! D53 D(4,5,16,13) -59.3188 -DE/DX = 0.0 ! ! D54 D(4,5,16,19) 56.9959 -DE/DX = 0.0 ! ! D55 D(4,5,16,23) 173.0674 -DE/DX = 0.0 ! ! D56 D(6,5,16,13) 55.9651 -DE/DX = 0.0 ! ! D57 D(6,5,16,19) 172.2798 -DE/DX = 0.0 ! ! D58 D(6,5,16,23) -71.6488 -DE/DX = 0.0 ! ! D59 D(11,5,16,13) 178.7199 -DE/DX = 0.0 ! ! D60 D(11,5,16,19) -64.9654 -DE/DX = 0.0 ! ! D61 D(11,5,16,23) 51.1061 -DE/DX = 0.0 ! ! D62 D(2,13,14,15) 107.7919 -DE/DX = 0.0 ! ! D63 D(16,13,14,15) -11.202 -DE/DX = 0.0 ! ! D64 D(22,13,14,15) -131.4608 -DE/DX = 0.0 ! ! D65 D(2,13,16,5) -0.0146 -DE/DX = 0.0 ! ! D66 D(2,13,16,19) -120.4104 -DE/DX = 0.0 ! ! D67 D(2,13,16,23) 126.2734 -DE/DX = 0.0 ! ! D68 D(14,13,16,5) 120.3569 -DE/DX = 0.0 ! ! D69 D(14,13,16,19) -0.0389 -DE/DX = 0.0 ! ! D70 D(14,13,16,23) -113.3551 -DE/DX = 0.0 ! ! D71 D(22,13,16,5) -126.3258 -DE/DX = 0.0 ! ! D72 D(22,13,16,19) 113.2784 -DE/DX = 0.0 ! ! D73 D(22,13,16,23) -0.0378 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 133.4991 -DE/DX = 0.0 ! ! D75 D(13,14,15,18) -100.3327 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) 18.451 -DE/DX = 0.0 ! ! D77 D(14,15,19,16) -18.4784 -DE/DX = 0.0 ! ! D78 D(17,15,19,16) -133.5351 -DE/DX = 0.0 ! ! D79 D(18,15,19,16) 100.289 -DE/DX = 0.0 ! ! D80 D(5,16,19,15) -107.7344 -DE/DX = 0.0 ! ! D81 D(13,16,19,15) 11.2674 -DE/DX = 0.0 ! ! D82 D(23,16,19,15) 131.5374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634202 0.865310 0.533464 2 6 0 0.735378 1.253397 1.059814 3 6 0 1.545713 1.823301 -0.133298 4 6 0 0.763569 2.975424 -0.800461 5 6 0 -0.583747 3.197349 -0.065364 6 6 0 -1.313955 1.866841 -0.046255 7 1 0 -0.967253 -0.155004 0.636341 8 1 0 1.275406 0.409603 1.531018 9 1 0 2.529883 2.171816 0.228091 10 1 0 1.348162 3.912651 -0.780906 11 1 0 -1.164497 4.005590 -0.550356 12 1 0 -2.292516 1.797617 -0.493638 13 6 0 0.483934 2.383937 2.095594 14 8 0 1.718900 2.977723 2.550576 15 6 0 1.852997 4.295443 1.989072 16 6 0 -0.305045 3.546259 1.422857 17 1 0 2.152425 4.970101 2.803825 18 1 0 2.535130 4.260344 1.128035 19 8 0 0.545574 4.705783 1.551315 20 1 0 0.570553 2.748095 -1.862979 21 1 0 1.745562 1.018365 -0.861228 22 1 0 0.016729 1.996660 3.021231 23 1 0 -1.230732 3.833525 1.957425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517697 0.000000 3 C 2.472721 1.550790 0.000000 4 C 2.861066 2.535112 1.544100 0.000000 5 C 2.408224 2.604815 2.535197 1.550767 0.000000 6 C 1.342089 2.408208 2.861324 2.472627 1.517833 7 H 1.078214 2.249860 3.289534 3.854831 3.446409 8 H 2.202133 1.107092 2.200353 3.504455 3.711659 9 H 3.436807 2.180712 1.104832 2.196262 3.291280 10 H 3.865698 3.291714 2.196316 1.104774 2.180810 11 H 3.364110 3.711702 3.504506 2.200280 1.107132 12 H 2.161976 3.446379 3.855193 3.289533 2.250014 13 C 2.448818 1.553765 2.531729 2.969038 2.543879 14 O 3.750750 2.482537 2.926750 3.484553 3.491928 15 C 4.480041 3.371444 3.272669 3.272735 3.371088 16 C 2.843739 2.543914 2.969092 2.531981 1.553774 17 H 5.456110 4.343211 4.347084 4.347244 4.342986 18 H 4.682354 3.505067 2.917034 2.916941 3.504505 19 O 4.144530 3.492359 3.485241 2.927886 2.482819 20 H 3.277080 3.286945 2.190429 1.103576 2.183039 21 H 2.762584 2.183143 1.103513 2.190453 3.287408 22 H 2.809386 2.217217 3.509829 4.015106 3.365901 23 H 3.345716 3.365762 4.015068 3.509915 2.216976 6 7 8 9 10 6 C 0.000000 7 H 2.161943 0.000000 8 H 3.363944 2.479667 0.000000 9 H 3.865664 4.220274 2.525217 0.000000 10 H 3.436847 4.890352 4.197812 2.333461 0.000000 11 H 2.202430 4.331015 4.818336 4.197278 2.524925 12 H 1.078205 2.616468 4.330807 4.890445 4.220241 13 C 2.843819 3.268269 2.200720 2.778214 3.370179 14 O 4.144369 4.549032 2.798469 2.588652 3.479987 15 C 4.479982 5.439684 3.955145 2.840602 2.841507 16 C 2.448802 3.841416 3.513991 3.369477 2.779191 17 H 5.456094 6.379426 4.815323 3.821947 3.823000 18 H 4.682229 5.657186 4.071548 2.274177 2.274608 19 O 3.750956 5.172337 4.357778 3.479855 2.590842 20 H 2.761967 4.127884 4.181457 2.922952 1.769675 21 H 3.277917 3.313438 2.512863 1.769808 2.922544 22 H 3.346198 3.359402 2.514707 3.761416 4.460938 23 H 2.808826 4.209875 4.264480 4.460280 3.762368 11 12 13 14 15 11 H 0.000000 12 H 2.480078 0.000000 13 C 3.513991 3.841428 0.000000 14 O 4.357324 5.172171 1.443860 0.000000 15 C 3.954488 5.439509 2.353622 1.438629 0.000000 16 C 2.200730 3.268141 1.557580 2.385652 2.353512 17 H 4.814850 6.379296 3.158116 2.054665 1.099383 18 H 4.070521 5.656945 2.943549 2.082059 1.099055 19 O 2.798506 4.549068 2.385583 2.315471 1.438528 20 H 2.512900 3.312955 3.976232 4.566279 4.344795 21 H 4.181937 4.128975 3.492748 3.934489 4.344535 22 H 4.264660 4.210289 1.106827 2.020244 3.117953 23 H 2.514549 3.358573 2.249550 3.128027 3.118293 16 17 18 19 20 16 C 0.000000 17 H 3.158093 0.000000 18 H 2.943371 1.859701 0.000000 19 O 1.443797 2.054413 2.082286 0.000000 20 H 3.492915 5.405432 3.884924 3.935807 0.000000 21 H 3.976465 5.405031 3.884715 4.566989 2.318646 22 H 2.249354 3.667398 3.879536 3.127247 4.972613 23 H 1.106879 3.667962 3.879663 2.020154 4.360994 21 22 23 21 H 0.000000 22 H 4.361125 0.000000 23 H 4.972751 2.462096 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021382 -0.670488 -0.659466 2 6 0 0.793273 -1.302349 -0.030256 3 6 0 0.693503 -0.772915 1.423943 4 6 0 0.693632 0.771185 1.424846 5 6 0 0.792922 1.302466 -0.028687 6 6 0 2.021280 0.671600 -0.658737 7 1 0 2.801846 -1.307379 -1.043903 8 1 0 0.819164 -2.409077 -0.041914 9 1 0 -0.225539 -1.167734 1.893128 10 1 0 -0.224860 1.165726 1.895203 11 1 0 0.818378 2.409259 -0.038842 12 1 0 2.801497 1.309088 -1.042661 13 6 0 -0.417551 -0.778386 -0.850959 14 8 0 -1.675148 -1.157722 -0.251552 15 6 0 -2.294842 -0.000117 0.336312 16 6 0 -0.417652 0.779194 -0.850216 17 1 0 -3.349738 -0.000158 0.026733 18 1 0 -2.119393 -0.000452 1.421273 19 8 0 -1.675657 1.157749 -0.251326 20 1 0 1.540586 1.158002 2.017232 21 1 0 1.539962 -1.160644 2.016324 22 1 0 -0.455824 -1.230042 -1.860715 23 1 0 -0.455316 1.232053 -1.859514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948208 1.1847878 1.0820947 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16225 -1.10533 -1.04687 -0.97065 -0.95941 Alpha occ. eigenvalues -- -0.94987 -0.85910 -0.80710 -0.77377 -0.76132 Alpha occ. eigenvalues -- -0.66502 -0.64968 -0.63610 -0.61520 -0.56587 Alpha occ. eigenvalues -- -0.56243 -0.55613 -0.51825 -0.51799 -0.50280 Alpha occ. eigenvalues -- -0.49215 -0.48782 -0.47041 -0.46948 -0.43643 Alpha occ. eigenvalues -- -0.41418 -0.41380 -0.38132 -0.38061 -0.35623 Alpha virt. eigenvalues -- 0.02850 0.05996 0.08033 0.11106 0.12193 Alpha virt. eigenvalues -- 0.12540 0.13407 0.13939 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15434 0.16558 0.17453 0.18615 0.19248 Alpha virt. eigenvalues -- 0.19606 0.20206 0.20287 0.20506 0.20908 Alpha virt. eigenvalues -- 0.22149 0.22225 0.22338 0.22458 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172532 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256626 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256660 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122169 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853448 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859098 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859152 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860107 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853449 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.897322 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.486903 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770438 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897371 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867829 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888605 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486794 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866129 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.866138 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862258 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862224 Mulliken charges: 1 1 C -0.172532 2 C -0.122127 3 C -0.256626 4 C -0.256660 5 C -0.122169 6 C -0.172512 7 H 0.146552 8 H 0.139889 9 H 0.140902 10 H 0.140848 11 H 0.139893 12 H 0.146551 13 C 0.102678 14 O -0.486903 15 C 0.229562 16 C 0.102629 17 H 0.132171 18 H 0.111395 19 O -0.486794 20 H 0.133871 21 H 0.133862 22 H 0.137742 23 H 0.137776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025980 2 C 0.017762 3 C 0.018139 4 C 0.018059 5 C 0.017725 6 C -0.025961 13 C 0.240421 14 O -0.486903 15 C 0.473128 16 C 0.240405 19 O -0.486794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6026 Y= 0.0008 Z= 0.4159 Tot= 1.6557 N-N= 3.891721332480D+02 E-N=-7.018976912616D+02 KE=-3.769880988527D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C9H12O2|KK3015|20-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-0.6342020384,0.8653098915,0.5334636257|C, 0.7353776563,1.2533969725,1.0598136019|C,1.5457134735,1.8233007374,-0. 1332982194|C,0.7635690323,2.9754241398,-0.8004608055|C,-0.5837468869,3 .1973487885,-0.0653635559|C,-1.3139545295,1.8668414015,-0.0462547055|H ,-0.967252593,-0.1550037398,0.636340555|H,1.2754064639,0.4096031924,1. 5310179511|H,2.5298826777,2.1718158443,0.2280907832|H,1.3481624782,3.9 126507393,-0.7809055922|H,-1.1644968277,4.0055896025,-0.5503561774|H,- 2.2925162807,1.7976169513,-0.4936379095|C,0.4839335162,2.383937159,2.0 955940978|O,1.7188999718,2.977723386,2.5505764038|C,1.85299658,4.29544 2945,1.9890716447|C,-0.3050445803,3.5462592202,1.4228565515|H,2.152424 6079,4.9701009155,2.8038249964|H,2.535130453,4.260344309,1.1280353846| O,0.5455741206,4.7057831888,1.5513153713|H,0.5705525747,2.7480952973,- 1.8629794307|H,1.745562457,1.0183654574,-0.8612278302|H,0.016729491,1. 9966603533,3.0212305269|H,-1.2307320076,3.8335249974,1.9574245725||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.1136715|RMSD=5.137e-009|RMSF=2.4 23e-005|Dipole=-0.1942656,-0.4046098,-0.472083|PG=C01 [X(C9H12O2)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:24:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6342020384,0.8653098915,0.5334636257 C,0,0.7353776563,1.2533969725,1.0598136019 C,0,1.5457134735,1.8233007374,-0.1332982194 C,0,0.7635690323,2.9754241398,-0.8004608055 C,0,-0.5837468869,3.1973487885,-0.0653635559 C,0,-1.3139545295,1.8668414015,-0.0462547055 H,0,-0.967252593,-0.1550037398,0.636340555 H,0,1.2754064639,0.4096031924,1.5310179511 H,0,2.5298826777,2.1718158443,0.2280907832 H,0,1.3481624782,3.9126507393,-0.7809055922 H,0,-1.1644968277,4.0055896025,-0.5503561774 H,0,-2.2925162807,1.7976169513,-0.4936379095 C,0,0.4839335162,2.383937159,2.0955940978 O,0,1.7188999718,2.977723386,2.5505764038 C,0,1.85299658,4.295442945,1.9890716447 C,0,-0.3050445803,3.5462592202,1.4228565515 H,0,2.1524246079,4.9701009155,2.8038249964 H,0,2.535130453,4.260344309,1.1280353846 O,0,0.5455741206,4.7057831888,1.5513153713 H,0,0.5705525747,2.7480952973,-1.8629794307 H,0,1.745562457,1.0183654574,-0.8612278302 H,0,0.016729491,1.9966603533,3.0212305269 H,0,-1.2307320076,3.8335249974,1.9574245725 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3421 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5508 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5538 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5441 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1048 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.1035 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5508 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1048 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5178 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1071 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.5538 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4439 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5576 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.1068 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4386 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0994 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0991 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.4385 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.4438 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.1069 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.5849 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.185 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 126.2237 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.3787 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 113.1352 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 105.7364 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 110.6503 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 109.2713 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 110.4734 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.9951 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.2525 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 109.5164 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.927 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 110.5473 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 106.5315 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.0018 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.9347 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 110.5418 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.2649 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 109.5063 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 106.5196 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 107.3671 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 110.6438 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 109.2882 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 113.1471 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 105.7284 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 110.4712 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.5774 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 126.228 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 119.1883 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 111.7698 calculate D2E/DX2 analytically ! ! A32 A(2,13,16) 109.6954 calculate D2E/DX2 analytically ! ! A33 A(2,13,22) 111.7907 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 105.2166 calculate D2E/DX2 analytically ! ! A35 A(14,13,22) 103.9696 calculate D2E/DX2 analytically ! ! A36 A(16,13,22) 114.1105 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 109.4765 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 107.351 calculate D2E/DX2 analytically ! ! A39 A(14,15,18) 109.5348 calculate D2E/DX2 analytically ! ! A40 A(14,15,19) 107.1775 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 115.5411 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 107.3382 calculate D2E/DX2 analytically ! ! A43 A(18,15,19) 109.56 calculate D2E/DX2 analytically ! ! A44 A(5,16,13) 109.6928 calculate D2E/DX2 analytically ! ! A45 A(5,16,19) 111.7921 calculate D2E/DX2 analytically ! ! A46 A(5,16,23) 111.7677 calculate D2E/DX2 analytically ! ! A47 A(13,16,19) 105.2154 calculate D2E/DX2 analytically ! ! A48 A(13,16,23) 114.1231 calculate D2E/DX2 analytically ! ! A49 A(19,16,23) 103.9641 calculate D2E/DX2 analytically ! ! A50 A(15,19,16) 109.4782 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -57.5087 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8913 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 59.0736 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 121.6273 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.7552 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -121.7904 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0028 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.0799 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.0622 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.015 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 54.6962 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 176.6808 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -66.9877 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 178.6079 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -59.4074 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 56.924 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) -59.5389 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) 62.4458 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,21) 178.7773 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -172.2484 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) -55.9438 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,22) 71.6728 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,14) -56.9549 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,16) 59.3497 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,22) -173.0337 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,14) 65.0049 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,16) -178.6905 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,22) -51.0739 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0222 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 121.032 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -121.0335 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.9624 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0474 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 117.9819 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 121.0897 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -117.9005 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) 0.034 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -54.7264 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -178.6411 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,16) 59.5015 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -176.7331 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 59.3523 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,16) -62.5051 calculate D2E/DX2 analytically ! ! D44 D(20,4,5,6) 66.9484 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,11) -56.9663 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,16) -178.8237 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 57.5091 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -121.6382 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 179.8829 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 0.7356 calculate D2E/DX2 analytically ! ! D51 D(16,5,6,1) -59.0831 calculate D2E/DX2 analytically ! ! D52 D(16,5,6,12) 121.7696 calculate D2E/DX2 analytically ! ! D53 D(4,5,16,13) -59.3188 calculate D2E/DX2 analytically ! ! D54 D(4,5,16,19) 56.9959 calculate D2E/DX2 analytically ! ! D55 D(4,5,16,23) 173.0674 calculate D2E/DX2 analytically ! ! D56 D(6,5,16,13) 55.9651 calculate D2E/DX2 analytically ! ! D57 D(6,5,16,19) 172.2798 calculate D2E/DX2 analytically ! ! D58 D(6,5,16,23) -71.6488 calculate D2E/DX2 analytically ! ! D59 D(11,5,16,13) 178.7199 calculate D2E/DX2 analytically ! ! D60 D(11,5,16,19) -64.9654 calculate D2E/DX2 analytically ! ! D61 D(11,5,16,23) 51.1061 calculate D2E/DX2 analytically ! ! D62 D(2,13,14,15) 107.7919 calculate D2E/DX2 analytically ! ! D63 D(16,13,14,15) -11.202 calculate D2E/DX2 analytically ! ! D64 D(22,13,14,15) -131.4608 calculate D2E/DX2 analytically ! ! D65 D(2,13,16,5) -0.0146 calculate D2E/DX2 analytically ! ! D66 D(2,13,16,19) -120.4104 calculate D2E/DX2 analytically ! ! D67 D(2,13,16,23) 126.2734 calculate D2E/DX2 analytically ! ! D68 D(14,13,16,5) 120.3569 calculate D2E/DX2 analytically ! ! D69 D(14,13,16,19) -0.0389 calculate D2E/DX2 analytically ! ! D70 D(14,13,16,23) -113.3551 calculate D2E/DX2 analytically ! ! D71 D(22,13,16,5) -126.3258 calculate D2E/DX2 analytically ! ! D72 D(22,13,16,19) 113.2784 calculate D2E/DX2 analytically ! ! D73 D(22,13,16,23) -0.0378 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,17) 133.4991 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,18) -100.3327 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,19) 18.451 calculate D2E/DX2 analytically ! ! D77 D(14,15,19,16) -18.4784 calculate D2E/DX2 analytically ! ! D78 D(17,15,19,16) -133.5351 calculate D2E/DX2 analytically ! ! D79 D(18,15,19,16) 100.289 calculate D2E/DX2 analytically ! ! D80 D(5,16,19,15) -107.7344 calculate D2E/DX2 analytically ! ! D81 D(13,16,19,15) 11.2674 calculate D2E/DX2 analytically ! ! D82 D(23,16,19,15) 131.5374 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 -0.634202 0.865310 0.533464 2 6 0 0.735378 1.253397 1.059814 3 6 0 1.545713 1.823301 -0.133298 4 6 0 0.763569 2.975424 -0.800461 5 6 0 -0.583747 3.197349 -0.065364 6 6 0 -1.313955 1.866841 -0.046255 7 1 0 -0.967253 -0.155004 0.636341 8 1 0 1.275406 0.409603 1.531018 9 1 0 2.529883 2.171816 0.228091 10 1 0 1.348162 3.912651 -0.780906 11 1 0 -1.164497 4.005590 -0.550356 12 1 0 -2.292516 1.797617 -0.493638 13 6 0 0.483934 2.383937 2.095594 14 8 0 1.718900 2.977723 2.550576 15 6 0 1.852997 4.295443 1.989072 16 6 0 -0.305045 3.546259 1.422857 17 1 0 2.152425 4.970101 2.803825 18 1 0 2.535130 4.260344 1.128035 19 8 0 0.545574 4.705783 1.551315 20 1 0 0.570553 2.748095 -1.862979 21 1 0 1.745562 1.018365 -0.861228 22 1 0 0.016729 1.996660 3.021231 23 1 0 -1.230732 3.833525 1.957425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517697 0.000000 3 C 2.472721 1.550790 0.000000 4 C 2.861066 2.535112 1.544100 0.000000 5 C 2.408224 2.604815 2.535197 1.550767 0.000000 6 C 1.342089 2.408208 2.861324 2.472627 1.517833 7 H 1.078214 2.249860 3.289534 3.854831 3.446409 8 H 2.202133 1.107092 2.200353 3.504455 3.711659 9 H 3.436807 2.180712 1.104832 2.196262 3.291280 10 H 3.865698 3.291714 2.196316 1.104774 2.180810 11 H 3.364110 3.711702 3.504506 2.200280 1.107132 12 H 2.161976 3.446379 3.855193 3.289533 2.250014 13 C 2.448818 1.553765 2.531729 2.969038 2.543879 14 O 3.750750 2.482537 2.926750 3.484553 3.491928 15 C 4.480041 3.371444 3.272669 3.272735 3.371088 16 C 2.843739 2.543914 2.969092 2.531981 1.553774 17 H 5.456110 4.343211 4.347084 4.347244 4.342986 18 H 4.682354 3.505067 2.917034 2.916941 3.504505 19 O 4.144530 3.492359 3.485241 2.927886 2.482819 20 H 3.277080 3.286945 2.190429 1.103576 2.183039 21 H 2.762584 2.183143 1.103513 2.190453 3.287408 22 H 2.809386 2.217217 3.509829 4.015106 3.365901 23 H 3.345716 3.365762 4.015068 3.509915 2.216976 6 7 8 9 10 6 C 0.000000 7 H 2.161943 0.000000 8 H 3.363944 2.479667 0.000000 9 H 3.865664 4.220274 2.525217 0.000000 10 H 3.436847 4.890352 4.197812 2.333461 0.000000 11 H 2.202430 4.331015 4.818336 4.197278 2.524925 12 H 1.078205 2.616468 4.330807 4.890445 4.220241 13 C 2.843819 3.268269 2.200720 2.778214 3.370179 14 O 4.144369 4.549032 2.798469 2.588652 3.479987 15 C 4.479982 5.439684 3.955145 2.840602 2.841507 16 C 2.448802 3.841416 3.513991 3.369477 2.779191 17 H 5.456094 6.379426 4.815323 3.821947 3.823000 18 H 4.682229 5.657186 4.071548 2.274177 2.274608 19 O 3.750956 5.172337 4.357778 3.479855 2.590842 20 H 2.761967 4.127884 4.181457 2.922952 1.769675 21 H 3.277917 3.313438 2.512863 1.769808 2.922544 22 H 3.346198 3.359402 2.514707 3.761416 4.460938 23 H 2.808826 4.209875 4.264480 4.460280 3.762368 11 12 13 14 15 11 H 0.000000 12 H 2.480078 0.000000 13 C 3.513991 3.841428 0.000000 14 O 4.357324 5.172171 1.443860 0.000000 15 C 3.954488 5.439509 2.353622 1.438629 0.000000 16 C 2.200730 3.268141 1.557580 2.385652 2.353512 17 H 4.814850 6.379296 3.158116 2.054665 1.099383 18 H 4.070521 5.656945 2.943549 2.082059 1.099055 19 O 2.798506 4.549068 2.385583 2.315471 1.438528 20 H 2.512900 3.312955 3.976232 4.566279 4.344795 21 H 4.181937 4.128975 3.492748 3.934489 4.344535 22 H 4.264660 4.210289 1.106827 2.020244 3.117953 23 H 2.514549 3.358573 2.249550 3.128027 3.118293 16 17 18 19 20 16 C 0.000000 17 H 3.158093 0.000000 18 H 2.943371 1.859701 0.000000 19 O 1.443797 2.054413 2.082286 0.000000 20 H 3.492915 5.405432 3.884924 3.935807 0.000000 21 H 3.976465 5.405031 3.884715 4.566989 2.318646 22 H 2.249354 3.667398 3.879536 3.127247 4.972613 23 H 1.106879 3.667962 3.879663 2.020154 4.360994 21 22 23 21 H 0.000000 22 H 4.361125 0.000000 23 H 4.972751 2.462096 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021382 -0.670488 -0.659466 2 6 0 0.793273 -1.302349 -0.030256 3 6 0 0.693503 -0.772915 1.423943 4 6 0 0.693632 0.771185 1.424846 5 6 0 0.792922 1.302466 -0.028687 6 6 0 2.021280 0.671600 -0.658737 7 1 0 2.801846 -1.307379 -1.043903 8 1 0 0.819164 -2.409077 -0.041914 9 1 0 -0.225539 -1.167734 1.893128 10 1 0 -0.224860 1.165726 1.895203 11 1 0 0.818378 2.409259 -0.038842 12 1 0 2.801497 1.309088 -1.042661 13 6 0 -0.417551 -0.778386 -0.850959 14 8 0 -1.675148 -1.157722 -0.251552 15 6 0 -2.294842 -0.000117 0.336312 16 6 0 -0.417652 0.779194 -0.850216 17 1 0 -3.349738 -0.000158 0.026733 18 1 0 -2.119393 -0.000452 1.421273 19 8 0 -1.675657 1.157749 -0.251326 20 1 0 1.540586 1.158002 2.017232 21 1 0 1.539962 -1.160644 2.016324 22 1 0 -0.455824 -1.230042 -1.860715 23 1 0 -0.455316 1.232053 -1.859514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948208 1.1847878 1.0820947 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1721332480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671500303 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16225 -1.10533 -1.04687 -0.97065 -0.95941 Alpha occ. eigenvalues -- -0.94987 -0.85910 -0.80710 -0.77377 -0.76132 Alpha occ. eigenvalues -- -0.66502 -0.64968 -0.63610 -0.61520 -0.56587 Alpha occ. eigenvalues -- -0.56243 -0.55613 -0.51825 -0.51799 -0.50280 Alpha occ. eigenvalues -- -0.49215 -0.48782 -0.47041 -0.46948 -0.43643 Alpha occ. eigenvalues -- -0.41418 -0.41380 -0.38132 -0.38061 -0.35623 Alpha virt. eigenvalues -- 0.02850 0.05996 0.08033 0.11106 0.12193 Alpha virt. eigenvalues -- 0.12540 0.13407 0.13939 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15434 0.16558 0.17453 0.18615 0.19248 Alpha virt. eigenvalues -- 0.19606 0.20206 0.20287 0.20506 0.20908 Alpha virt. eigenvalues -- 0.22149 0.22225 0.22338 0.22458 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172532 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256626 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256660 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122169 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853448 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859098 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859152 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860107 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853449 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.897322 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.486903 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770438 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897371 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867829 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888605 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486794 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866129 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.866138 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862258 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862224 Mulliken charges: 1 1 C -0.172532 2 C -0.122127 3 C -0.256626 4 C -0.256660 5 C -0.122169 6 C -0.172512 7 H 0.146552 8 H 0.139889 9 H 0.140902 10 H 0.140848 11 H 0.139893 12 H 0.146551 13 C 0.102678 14 O -0.486903 15 C 0.229562 16 C 0.102629 17 H 0.132171 18 H 0.111395 19 O -0.486794 20 H 0.133871 21 H 0.133862 22 H 0.137742 23 H 0.137776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025980 2 C 0.017762 3 C 0.018139 4 C 0.018059 5 C 0.017725 6 C -0.025961 13 C 0.240421 14 O -0.486903 15 C 0.473128 16 C 0.240405 19 O -0.486794 APT charges: 1 1 C -0.194458 2 C -0.125211 3 C -0.254540 4 C -0.254583 5 C -0.125247 6 C -0.194433 7 H 0.168846 8 H 0.124179 9 H 0.132325 10 H 0.132269 11 H 0.124166 12 H 0.168841 13 C 0.263431 14 O -0.647423 15 C 0.477989 16 C 0.263511 17 H 0.104473 18 H 0.041650 19 O -0.647430 20 H 0.127451 21 H 0.127455 22 H 0.093326 23 H 0.093381 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025612 2 C -0.001032 3 C 0.005240 4 C 0.005138 5 C -0.001081 6 C -0.025591 13 C 0.356758 14 O -0.647423 15 C 0.624113 16 C 0.356891 19 O -0.647430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6026 Y= 0.0008 Z= 0.4159 Tot= 1.6557 N-N= 3.891721332480D+02 E-N=-7.018976912597D+02 KE=-3.769880988525D+01 Exact polarizability: 71.194 0.000 75.886 -6.271 0.008 53.328 Approx polarizability: 51.226 0.000 61.838 -7.421 0.008 38.402 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 --- -0.2609 -0.1237 -0.0025 0.9425 2.7601 3.9709 Low frequencies --- 104.0281 155.7795 226.4179 Diagonal vibrational polarizability: 13.9940973 5.5480283 18.8919503 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 -- 104.0281 155.7795 226.4179 Red. masses -- 5.0764 2.3784 4.3475 Frc consts -- 0.0324 0.0340 0.1313 IR Inten -- 0.1650 15.2548 7.4631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 2 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.08 0.14 0.04 -0.05 0.00 0.00 0.20 0.00 0.12 4 6 0.08 0.14 -0.04 -0.05 0.00 0.00 0.22 0.00 0.12 5 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 6 6 0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 7 1 -0.04 -0.14 0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 8 1 -0.12 0.03 0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 9 1 -0.13 0.26 0.03 -0.05 -0.01 -0.01 0.28 0.01 0.27 10 1 0.13 0.26 -0.03 -0.05 0.01 -0.01 0.31 0.00 0.28 11 1 0.12 0.03 -0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 12 1 0.04 -0.14 -0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 13 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.01 0.00 0.08 14 8 -0.06 -0.04 -0.29 -0.04 0.03 -0.10 -0.11 0.01 -0.18 15 6 0.00 -0.16 0.00 0.20 0.00 0.21 -0.05 0.00 -0.07 16 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.08 17 1 0.00 -0.05 0.00 0.07 0.00 0.64 -0.08 0.00 0.06 18 1 0.00 -0.42 0.00 0.65 0.00 0.13 0.10 0.00 -0.10 19 8 0.06 -0.04 0.29 -0.03 -0.03 -0.10 -0.12 -0.02 -0.18 20 1 0.14 0.10 -0.10 -0.05 0.00 0.01 0.33 -0.01 -0.03 21 1 -0.14 0.10 0.10 -0.05 0.00 0.01 0.30 0.00 -0.02 22 1 0.19 0.09 -0.08 0.02 -0.01 -0.04 0.14 0.02 0.06 23 1 -0.19 0.09 0.08 0.02 0.01 -0.04 0.14 -0.02 0.06 4 5 6 A A A Frequencies -- 230.5940 332.6967 349.4757 Red. masses -- 1.8282 4.4806 2.8157 Frc consts -- 0.0573 0.2922 0.2026 IR Inten -- 0.2309 0.6224 2.4433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.02 0.17 0.01 0.11 0.00 0.16 2 6 0.00 -0.01 0.01 0.08 -0.02 0.02 -0.03 0.00 -0.09 3 6 0.17 0.01 0.02 -0.02 -0.05 0.01 0.12 0.00 -0.07 4 6 -0.16 0.01 -0.02 0.02 -0.05 -0.01 0.12 0.00 -0.07 5 6 0.00 -0.01 -0.01 -0.08 -0.02 -0.02 -0.03 0.00 -0.09 6 6 0.01 -0.03 0.02 -0.03 0.17 -0.01 0.10 0.00 0.16 7 1 -0.03 -0.04 -0.05 0.08 0.22 0.02 0.25 0.00 0.45 8 1 -0.03 -0.01 0.03 0.31 -0.01 0.00 -0.06 0.00 -0.14 9 1 0.37 -0.18 0.24 -0.09 -0.01 -0.08 0.18 0.00 0.05 10 1 -0.36 -0.18 -0.23 0.09 -0.01 0.08 0.18 0.00 0.05 11 1 0.03 -0.01 -0.02 -0.31 -0.01 0.00 -0.06 0.00 -0.14 12 1 0.03 -0.04 0.05 -0.08 0.22 -0.02 0.25 0.00 0.45 13 6 0.00 0.00 0.02 -0.04 -0.20 0.06 -0.08 0.01 -0.02 14 8 -0.04 0.02 -0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 15 6 0.00 0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 -0.01 0.04 -0.20 -0.06 -0.08 -0.01 -0.02 17 1 0.00 0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 18 1 0.00 -0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 19 8 0.04 0.02 0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 20 1 -0.39 0.22 0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 21 1 0.40 0.22 -0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 22 1 0.03 -0.01 0.02 -0.03 -0.33 0.12 -0.12 0.00 -0.02 23 1 -0.02 -0.02 -0.01 0.03 -0.33 -0.12 -0.12 0.00 -0.02 7 8 9 A A A Frequencies -- 371.8088 457.1509 534.5067 Red. masses -- 3.4011 4.1076 3.2038 Frc consts -- 0.2770 0.5058 0.5393 IR Inten -- 0.6527 2.3315 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.20 0.17 0.00 -0.08 -0.02 0.07 0.15 2 6 0.07 -0.03 0.06 0.17 0.03 -0.01 -0.14 0.06 -0.06 3 6 0.02 -0.13 0.06 -0.07 0.00 -0.03 0.00 0.00 -0.03 4 6 -0.02 -0.13 -0.06 -0.07 0.00 -0.03 0.00 0.00 0.03 5 6 -0.07 -0.03 -0.06 0.17 -0.03 -0.01 0.14 0.06 0.06 6 6 -0.12 -0.01 -0.20 0.17 0.00 -0.09 0.02 0.07 -0.15 7 1 0.29 0.02 0.49 0.13 -0.02 -0.13 0.07 -0.01 0.46 8 1 0.02 -0.03 -0.05 0.25 0.03 -0.04 -0.14 0.06 -0.11 9 1 0.02 -0.14 0.05 -0.21 0.02 -0.28 0.11 -0.05 0.13 10 1 -0.02 -0.14 -0.05 -0.21 -0.02 -0.28 -0.11 -0.05 -0.13 11 1 -0.02 -0.03 0.05 0.25 -0.03 -0.04 0.14 0.06 0.11 12 1 -0.29 0.02 -0.49 0.13 0.02 -0.13 -0.07 -0.01 -0.46 13 6 0.08 0.06 0.03 0.00 0.00 0.16 -0.12 0.01 -0.05 14 8 0.05 0.08 -0.04 -0.15 0.04 -0.04 -0.08 -0.10 0.05 15 6 0.00 0.03 0.00 -0.13 0.00 0.06 0.00 -0.04 0.00 16 6 -0.08 0.06 -0.03 0.00 0.00 0.16 0.12 0.01 0.05 17 1 0.00 -0.03 0.00 -0.16 0.00 0.16 0.00 0.09 0.00 18 1 0.00 0.02 0.00 -0.04 0.00 0.04 0.00 -0.01 0.00 19 8 -0.05 0.08 0.04 -0.15 -0.04 -0.04 0.08 -0.10 -0.05 20 1 -0.01 -0.09 -0.10 -0.25 0.02 0.19 -0.13 -0.01 0.22 21 1 0.01 -0.09 0.10 -0.25 -0.03 0.19 0.13 -0.01 -0.22 22 1 0.14 0.05 0.03 0.00 0.03 0.14 -0.21 0.07 -0.07 23 1 -0.14 0.05 -0.03 0.00 -0.03 0.14 0.21 0.07 0.07 10 11 12 A A A Frequencies -- 570.4774 622.2447 691.0774 Red. masses -- 4.4264 6.3796 7.2684 Frc consts -- 0.8487 1.4554 2.0452 IR Inten -- 0.1532 3.0259 0.0222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.12 -0.02 0.16 0.01 -0.08 -0.04 0.00 0.02 2 6 -0.09 0.05 0.15 -0.02 0.35 0.02 0.00 -0.04 0.02 3 6 -0.03 -0.17 0.18 -0.01 0.04 0.20 0.01 0.00 0.00 4 6 0.03 -0.17 -0.18 -0.01 -0.04 0.20 0.01 0.00 0.00 5 6 0.09 0.05 -0.15 -0.02 -0.35 0.02 0.00 0.04 0.02 6 6 0.18 0.12 0.02 0.16 -0.01 -0.08 -0.04 0.00 0.02 7 1 -0.37 0.00 -0.21 -0.01 -0.17 -0.09 -0.07 0.03 -0.10 8 1 -0.04 0.05 0.00 -0.08 0.33 0.06 -0.06 -0.04 0.03 9 1 0.01 -0.11 0.28 0.03 -0.09 0.16 0.02 0.01 0.03 10 1 -0.01 -0.11 -0.28 0.03 0.09 0.16 0.02 -0.01 0.03 11 1 0.04 0.05 0.00 -0.08 -0.33 0.06 -0.06 0.04 0.03 12 1 0.37 0.00 0.21 -0.01 0.17 -0.09 -0.07 -0.03 -0.10 13 6 0.00 0.07 0.09 -0.10 0.04 -0.19 0.13 0.07 -0.12 14 8 0.01 -0.03 0.01 0.00 0.00 0.02 0.05 0.38 -0.02 15 6 0.00 -0.06 0.00 -0.02 0.00 0.02 -0.23 0.00 0.20 16 6 0.00 0.07 -0.09 -0.10 -0.04 -0.19 0.13 -0.07 -0.12 17 1 0.00 -0.06 0.00 -0.02 0.00 0.01 -0.18 0.00 -0.04 18 1 0.00 -0.04 0.00 -0.04 0.00 0.02 -0.57 0.00 0.24 19 8 -0.01 -0.03 -0.01 0.00 0.00 0.02 0.05 -0.38 -0.02 20 1 0.01 -0.14 -0.17 0.03 0.07 0.07 0.03 -0.01 -0.02 21 1 -0.01 -0.14 0.17 0.03 -0.07 0.07 0.03 0.01 -0.02 22 1 0.11 0.02 0.10 -0.09 -0.20 -0.07 -0.06 -0.17 0.00 23 1 -0.11 0.02 -0.10 -0.09 0.20 -0.07 -0.06 0.17 0.00 13 14 15 A A A Frequencies -- 748.8380 793.6597 826.9427 Red. masses -- 5.6987 1.2886 1.5249 Frc consts -- 1.8828 0.4782 0.6144 IR Inten -- 0.9747 19.1214 58.5445 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.11 -0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 2 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 3 6 0.04 -0.02 0.01 0.09 0.00 0.02 0.03 -0.01 -0.03 4 6 -0.04 -0.02 -0.01 0.09 0.00 0.02 0.03 0.01 -0.03 5 6 -0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.03 0.02 6 6 -0.14 -0.11 0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 7 1 0.18 -0.02 -0.11 0.07 0.02 0.18 -0.29 0.02 -0.60 8 1 -0.12 0.10 -0.12 -0.04 0.00 0.01 0.00 -0.02 -0.01 9 1 -0.08 -0.05 -0.20 -0.22 0.28 -0.28 -0.04 0.09 -0.07 10 1 0.08 -0.05 0.20 -0.22 -0.28 -0.28 -0.04 -0.09 -0.07 11 1 0.12 0.10 0.12 -0.04 0.00 0.01 0.00 0.02 -0.01 12 1 -0.18 -0.02 0.11 0.07 -0.02 0.18 -0.29 -0.02 -0.60 13 6 -0.04 0.21 0.20 -0.01 0.00 -0.03 -0.03 -0.02 -0.06 14 8 -0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 -0.03 0.01 15 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.04 0.21 -0.20 -0.01 0.00 -0.03 -0.03 0.02 -0.06 17 1 0.00 0.29 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 18 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 19 8 0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 0.03 0.01 20 1 0.12 -0.05 -0.19 -0.26 0.30 0.28 -0.04 0.05 0.05 21 1 -0.12 -0.05 0.19 -0.26 -0.30 0.28 -0.04 -0.05 0.05 22 1 -0.05 0.18 0.21 -0.02 -0.04 -0.01 -0.05 -0.08 -0.02 23 1 0.05 0.18 -0.21 -0.02 0.04 -0.02 -0.05 0.08 -0.02 16 17 18 A A A Frequencies -- 895.0019 907.1888 924.2543 Red. masses -- 3.4148 2.5125 2.9663 Frc consts -- 1.6116 1.2183 1.4929 IR Inten -- 22.4167 19.2366 13.4693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.03 0.01 0.00 0.04 0.06 -0.08 -0.03 2 6 -0.03 -0.06 -0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 3 6 0.00 0.03 -0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 4 6 0.00 0.03 0.18 0.02 -0.01 -0.07 0.03 -0.05 0.02 5 6 0.03 -0.06 0.02 -0.09 -0.11 -0.02 0.03 0.25 0.00 6 6 0.11 0.03 -0.03 0.01 0.00 0.04 -0.06 -0.08 0.03 7 1 -0.09 -0.09 0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 8 1 -0.01 -0.07 -0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 9 1 -0.01 -0.01 -0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 10 1 0.01 -0.01 0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 11 1 0.01 -0.07 0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 12 1 0.09 -0.09 -0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 13 6 0.04 0.03 0.22 0.01 0.12 0.14 0.00 -0.09 0.00 14 8 0.02 0.05 -0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 15 6 0.00 -0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 16 6 -0.04 0.03 -0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 17 1 0.00 -0.31 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 18 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 8 -0.02 0.05 0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 20 1 -0.02 -0.06 0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 21 1 0.02 -0.06 -0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 22 1 0.10 -0.23 0.29 0.13 0.33 0.01 0.04 -0.41 0.13 23 1 -0.10 -0.23 -0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 19 20 21 A A A Frequencies -- 955.5643 965.2396 969.1597 Red. masses -- 1.5817 1.8180 2.3847 Frc consts -- 0.8509 0.9980 1.3197 IR Inten -- 0.1851 0.6699 8.4613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.10 -0.04 -0.01 0.11 0.02 0.00 -0.01 2 6 0.01 0.02 0.00 0.03 0.04 0.02 0.01 -0.08 -0.09 3 6 0.08 -0.01 0.03 0.10 0.00 -0.06 -0.01 -0.14 0.15 4 6 -0.08 -0.01 -0.03 -0.10 0.00 0.06 -0.01 0.14 0.15 5 6 -0.01 0.02 0.00 -0.03 0.04 -0.02 0.01 0.08 -0.09 6 6 0.09 -0.01 0.10 0.04 -0.01 -0.11 0.02 0.00 -0.01 7 1 0.19 -0.07 0.54 -0.34 -0.18 -0.23 0.06 0.10 -0.12 8 1 0.00 0.02 0.02 0.00 0.03 0.03 -0.08 -0.07 -0.46 9 1 -0.07 -0.02 -0.23 -0.07 -0.11 -0.40 0.00 -0.17 0.09 10 1 0.07 -0.02 0.23 0.07 -0.11 0.40 0.00 0.17 0.09 11 1 0.00 0.02 -0.02 0.00 0.03 -0.03 -0.08 0.07 -0.46 12 1 -0.19 -0.06 -0.54 0.34 -0.18 0.23 0.06 -0.10 -0.11 13 6 -0.02 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.07 -0.01 14 8 0.01 0.00 0.00 0.01 -0.04 0.00 0.01 -0.01 0.00 15 6 0.00 0.02 0.00 0.00 0.08 0.00 -0.03 0.00 -0.01 16 6 0.02 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.07 -0.01 17 1 0.00 0.01 0.00 0.00 0.22 0.00 -0.05 0.00 0.10 18 1 0.00 -0.04 0.00 0.00 -0.06 0.00 0.09 0.00 -0.02 19 8 -0.01 0.00 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 20 1 0.11 0.01 -0.27 0.10 -0.03 -0.18 -0.01 0.15 0.09 21 1 -0.11 0.01 0.27 -0.10 -0.03 0.18 -0.01 -0.15 0.09 22 1 -0.01 0.01 -0.03 0.11 0.02 -0.04 -0.11 0.29 -0.12 23 1 0.01 0.01 0.03 -0.11 0.02 0.04 -0.10 -0.29 -0.12 22 23 24 A A A Frequencies -- 991.9082 994.6926 1035.6884 Red. masses -- 1.5929 1.8493 2.0495 Frc consts -- 0.9234 1.0780 1.2953 IR Inten -- 3.7369 44.7244 5.7843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.09 0.03 0.06 2 6 0.00 0.00 0.02 0.00 0.01 0.02 0.04 0.09 -0.04 3 6 0.00 0.02 -0.02 -0.06 -0.01 -0.05 0.01 -0.04 -0.01 4 6 0.00 -0.02 -0.02 0.06 -0.01 0.05 0.01 0.04 -0.01 5 6 0.00 0.00 0.02 0.00 0.01 -0.03 0.04 -0.09 -0.04 6 6 0.00 0.00 -0.01 0.02 0.00 0.05 -0.09 -0.03 0.06 7 1 0.01 -0.01 0.04 0.07 -0.01 0.16 -0.08 0.08 0.00 8 1 -0.11 0.00 0.07 0.02 0.00 0.08 0.38 0.09 -0.26 9 1 0.00 0.02 0.00 0.05 -0.03 0.12 0.02 -0.23 -0.17 10 1 0.00 -0.02 0.00 -0.05 -0.03 -0.12 0.02 0.23 -0.16 11 1 -0.11 0.00 0.07 -0.02 0.00 -0.08 0.39 -0.09 -0.26 12 1 0.01 0.01 0.03 -0.07 -0.01 -0.16 -0.08 -0.08 0.00 13 6 0.05 0.05 -0.02 0.08 0.00 0.01 -0.05 -0.04 0.06 14 8 0.02 -0.01 0.04 0.02 -0.08 0.00 0.03 0.07 0.00 15 6 -0.15 0.00 -0.11 0.00 0.16 0.00 0.04 0.00 -0.11 16 6 0.05 -0.05 -0.02 -0.08 0.00 -0.01 -0.05 0.04 0.06 17 1 -0.31 0.01 0.66 0.00 0.61 -0.01 -0.02 0.00 0.10 18 1 0.58 0.00 -0.17 -0.01 -0.18 0.00 0.28 0.00 -0.12 19 8 0.02 0.01 0.04 -0.02 -0.08 0.00 0.03 -0.07 0.00 20 1 0.01 -0.05 -0.01 -0.08 -0.06 0.24 0.02 -0.03 0.02 21 1 0.01 0.05 -0.02 0.08 -0.06 -0.24 0.02 0.03 0.02 22 1 0.07 0.00 0.00 0.35 0.09 -0.03 -0.12 -0.23 0.14 23 1 0.06 0.00 0.00 -0.36 0.09 0.03 -0.12 0.23 0.14 25 26 27 A A A Frequencies -- 1048.9136 1056.2805 1075.0916 Red. masses -- 2.2643 1.2774 2.3558 Frc consts -- 1.4678 0.8397 1.6043 IR Inten -- 5.2158 0.0107 19.9803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.04 -0.02 0.00 -0.01 0.05 0.01 0.00 2 6 0.08 0.05 0.01 0.01 0.01 0.02 -0.06 -0.01 -0.03 3 6 0.02 0.02 -0.02 -0.01 0.00 -0.02 0.05 0.01 0.02 4 6 0.02 -0.02 -0.02 0.01 0.00 0.02 -0.05 0.01 -0.02 5 6 0.08 -0.05 0.01 -0.01 0.01 -0.02 0.06 -0.01 0.03 6 6 -0.10 -0.01 0.04 0.02 0.00 0.01 -0.04 0.01 0.00 7 1 0.04 0.18 0.03 -0.03 -0.05 0.05 0.12 0.19 -0.11 8 1 0.02 0.05 -0.07 0.07 0.00 0.09 -0.38 -0.02 -0.17 9 1 0.04 -0.32 -0.26 0.02 -0.06 -0.01 -0.05 0.17 -0.01 10 1 0.04 0.32 -0.26 -0.02 -0.06 0.01 0.05 0.16 0.01 11 1 0.02 -0.05 -0.06 -0.07 0.00 -0.09 0.38 -0.02 0.17 12 1 0.04 -0.18 0.03 0.03 -0.05 -0.05 -0.12 0.19 0.12 13 6 0.02 0.09 -0.05 0.06 0.01 -0.04 -0.09 -0.03 0.08 14 8 0.01 -0.09 -0.03 -0.06 -0.03 0.00 0.07 -0.07 -0.07 15 6 -0.10 0.00 0.13 0.00 0.01 0.00 0.00 0.19 0.00 16 6 0.02 -0.09 -0.05 -0.06 0.01 0.04 0.09 -0.03 -0.08 17 1 -0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 -0.42 0.00 18 1 -0.23 0.00 0.12 0.00 0.78 0.00 0.00 0.31 0.00 19 8 0.01 0.09 -0.03 0.06 -0.03 0.00 -0.07 -0.07 0.07 20 1 0.03 -0.29 0.15 -0.02 0.00 0.05 0.05 -0.06 -0.08 21 1 0.03 0.29 0.15 0.02 0.00 -0.05 -0.05 -0.07 0.08 22 1 0.25 0.16 -0.09 0.13 0.16 -0.09 0.17 0.00 0.03 23 1 0.25 -0.16 -0.09 -0.13 0.16 0.09 -0.17 0.00 -0.03 28 29 30 A A A Frequencies -- 1085.3056 1089.9430 1093.2151 Red. masses -- 1.5625 1.2778 1.5857 Frc consts -- 1.0844 0.8944 1.1166 IR Inten -- 6.3366 1.9413 10.3412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 0.02 0.02 0.02 0.03 -0.01 2 6 0.02 -0.02 -0.04 -0.01 0.03 -0.03 -0.05 -0.02 0.03 3 6 0.01 0.11 0.03 -0.01 0.02 0.01 0.06 -0.01 -0.02 4 6 0.01 -0.11 0.03 -0.01 -0.02 0.01 -0.06 -0.01 0.02 5 6 0.02 0.02 -0.04 -0.01 -0.03 -0.03 0.05 -0.01 -0.03 6 6 0.00 0.01 0.01 -0.02 -0.02 0.02 -0.02 0.03 0.01 7 1 0.09 0.15 -0.09 -0.06 -0.02 0.00 0.13 0.20 -0.07 8 1 0.00 -0.01 0.30 0.47 0.03 0.06 -0.50 -0.03 0.19 9 1 0.01 -0.05 -0.07 -0.02 0.18 0.13 -0.04 0.12 -0.07 10 1 0.01 0.05 -0.07 -0.02 -0.18 0.13 0.04 0.12 0.07 11 1 0.00 0.01 0.30 0.47 -0.03 0.05 0.50 -0.03 -0.19 12 1 0.09 -0.15 -0.09 -0.06 0.03 0.00 -0.13 0.20 0.07 13 6 -0.07 0.00 0.01 0.03 -0.05 0.00 0.08 0.00 -0.05 14 8 0.02 0.05 0.00 0.02 -0.02 -0.01 -0.04 0.02 0.03 15 6 0.04 0.00 -0.05 -0.08 0.00 0.05 0.00 -0.07 0.00 16 6 -0.07 0.00 0.01 0.03 0.05 0.00 -0.08 0.00 0.05 17 1 0.03 0.00 -0.02 -0.08 0.00 0.11 0.00 0.16 0.00 18 1 0.11 0.00 -0.05 -0.04 0.00 0.04 0.00 0.02 0.00 19 8 0.02 -0.05 0.00 0.02 0.02 -0.01 0.04 0.02 -0.03 20 1 -0.01 -0.18 0.12 0.01 0.25 -0.19 0.06 -0.20 0.00 21 1 -0.01 0.18 0.12 0.01 -0.25 -0.19 -0.06 -0.19 0.00 22 1 -0.27 0.43 -0.17 0.04 0.27 -0.15 0.11 -0.20 0.05 23 1 -0.27 -0.43 -0.17 0.04 -0.27 -0.15 -0.11 -0.20 -0.05 31 32 33 A A A Frequencies -- 1116.7516 1130.2668 1136.2908 Red. masses -- 1.5765 1.3653 1.1388 Frc consts -- 1.1584 1.0276 0.8663 IR Inten -- 0.9387 26.1918 0.1263 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.04 0.00 0.02 0.00 -0.01 0.00 2 6 0.00 -0.01 0.09 0.03 0.03 -0.05 0.01 0.01 0.01 3 6 -0.01 -0.02 -0.07 -0.02 0.05 0.02 0.07 0.00 0.00 4 6 0.01 -0.02 0.07 -0.02 -0.05 0.02 -0.07 0.00 0.00 5 6 0.00 -0.01 -0.09 0.03 -0.03 -0.05 -0.01 0.01 -0.01 6 6 -0.02 0.01 0.02 -0.04 0.00 0.02 0.00 -0.01 0.00 7 1 0.12 0.16 -0.03 0.26 0.46 -0.15 -0.04 -0.07 0.02 8 1 0.00 -0.01 0.55 -0.13 0.02 0.05 0.24 0.01 0.06 9 1 0.04 -0.21 -0.10 -0.01 0.11 0.09 -0.04 0.41 0.14 10 1 -0.04 -0.21 0.10 -0.01 -0.10 0.09 0.05 0.41 -0.14 11 1 -0.01 -0.01 -0.55 -0.13 -0.02 0.05 -0.24 0.01 -0.06 12 1 -0.12 0.16 0.03 0.26 -0.46 -0.15 0.03 -0.06 -0.02 13 6 -0.10 0.01 0.01 0.06 0.03 0.01 -0.01 0.00 0.01 14 8 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 16 6 0.10 0.01 -0.01 0.06 -0.03 0.01 0.01 0.00 -0.01 17 1 0.00 -0.15 0.00 0.02 0.00 -0.02 0.00 -0.03 0.00 18 1 0.00 -0.13 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 19 8 -0.02 0.01 0.01 -0.03 0.01 0.01 0.00 0.00 0.00 20 1 0.00 -0.05 0.08 0.03 0.22 -0.22 0.03 -0.44 0.15 21 1 0.00 -0.05 -0.08 0.03 -0.22 -0.22 -0.03 -0.44 -0.15 22 1 -0.10 0.19 -0.07 -0.04 -0.18 0.11 -0.04 0.14 -0.05 23 1 0.10 0.19 0.07 -0.04 0.19 0.11 0.04 0.14 0.05 34 35 36 A A A Frequencies -- 1145.3023 1161.6409 1194.8329 Red. masses -- 2.7186 2.0781 1.7120 Frc consts -- 2.1010 1.6522 1.4400 IR Inten -- 115.8939 63.9609 4.3577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.02 0.02 -0.01 -0.01 0.00 0.01 2 6 -0.02 0.03 -0.06 0.04 0.01 0.10 0.00 -0.03 -0.07 3 6 0.02 0.01 0.03 -0.01 -0.01 -0.05 0.00 0.13 0.05 4 6 0.02 -0.01 0.03 -0.01 0.01 -0.05 0.00 -0.13 0.05 5 6 -0.02 -0.03 -0.06 0.04 -0.01 0.10 0.00 0.03 -0.07 6 6 -0.03 0.00 0.02 -0.02 -0.02 -0.01 -0.01 0.00 0.01 7 1 -0.27 -0.32 0.08 0.06 0.07 0.06 -0.16 -0.21 0.05 8 1 0.02 0.01 0.14 0.25 0.03 -0.31 0.04 -0.01 -0.32 9 1 -0.01 -0.30 -0.27 0.00 0.35 0.27 0.00 0.23 0.14 10 1 -0.01 0.29 -0.27 0.00 -0.35 0.27 0.00 -0.23 0.14 11 1 0.02 -0.01 0.14 0.25 -0.03 -0.31 0.04 0.01 -0.32 12 1 -0.27 0.32 0.08 0.06 -0.07 0.06 -0.16 0.21 0.05 13 6 0.19 0.00 -0.02 0.01 0.11 -0.05 0.04 0.02 0.02 14 8 -0.13 0.00 0.06 -0.07 0.03 0.05 0.02 -0.04 -0.03 15 6 0.10 0.00 -0.06 0.11 0.00 -0.07 -0.04 0.00 0.03 16 6 0.19 0.00 -0.02 0.01 -0.11 -0.05 0.04 -0.02 0.02 17 1 0.05 0.00 -0.02 0.08 0.00 -0.08 -0.02 0.00 0.02 18 1 -0.11 0.00 -0.01 -0.02 0.00 -0.03 -0.02 0.00 0.02 19 8 -0.13 0.00 0.06 -0.07 -0.03 0.05 0.02 0.04 -0.03 20 1 0.03 0.05 -0.03 -0.01 -0.16 0.07 -0.02 -0.25 0.16 21 1 0.03 -0.05 -0.03 -0.01 0.15 0.07 -0.02 0.25 0.16 22 1 -0.19 0.14 -0.06 -0.02 0.21 -0.09 -0.26 -0.23 0.12 23 1 -0.19 -0.14 -0.06 -0.02 -0.21 -0.09 -0.26 0.23 0.12 37 38 39 A A A Frequencies -- 1210.5110 1213.0545 1218.2886 Red. masses -- 2.1979 1.4892 1.6186 Frc consts -- 1.8975 1.2911 1.4154 IR Inten -- 0.1285 1.8877 9.7433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.04 0.00 0.01 -0.02 -0.01 0.00 2 6 0.04 -0.02 0.14 0.07 -0.02 -0.03 0.09 -0.01 0.04 3 6 0.00 0.00 -0.08 -0.01 0.00 0.02 -0.02 -0.05 -0.02 4 6 0.00 0.00 0.08 0.01 0.00 -0.02 -0.02 0.05 -0.02 5 6 -0.04 -0.02 -0.14 -0.07 -0.02 0.03 0.09 0.01 0.04 6 6 0.01 -0.02 0.02 0.04 0.00 -0.01 -0.02 0.01 0.00 7 1 0.08 0.09 0.00 -0.05 -0.04 0.03 -0.11 -0.18 0.12 8 1 0.13 -0.01 -0.41 -0.08 -0.02 0.24 -0.01 -0.01 0.24 9 1 0.03 0.12 0.11 0.00 0.05 0.06 0.01 -0.02 0.03 10 1 -0.03 0.12 -0.10 0.00 0.05 -0.06 0.01 0.02 0.03 11 1 -0.13 -0.01 0.41 0.08 -0.02 -0.24 -0.01 0.01 0.25 12 1 -0.08 0.09 0.00 0.05 -0.04 -0.03 -0.11 0.18 0.12 13 6 -0.10 0.07 -0.10 0.00 0.07 -0.02 -0.03 0.10 0.00 14 8 0.00 -0.01 0.01 0.03 -0.05 -0.05 0.03 -0.03 -0.03 15 6 0.00 -0.01 0.00 0.00 0.05 0.00 -0.02 0.00 0.02 16 6 0.10 0.07 0.10 0.00 0.07 0.02 -0.03 -0.10 0.00 17 1 0.00 -0.03 0.00 0.00 0.20 0.00 0.02 0.00 -0.08 18 1 0.00 0.10 0.00 0.00 0.32 0.00 0.06 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.03 -0.05 0.04 0.03 0.03 -0.03 20 1 0.01 0.01 0.02 -0.03 -0.07 0.08 0.03 0.22 -0.19 21 1 -0.01 0.01 -0.02 0.03 -0.07 -0.08 0.03 -0.22 -0.19 22 1 0.25 -0.37 0.11 -0.42 -0.35 0.17 -0.50 -0.06 0.07 23 1 -0.25 -0.37 -0.12 0.41 -0.35 -0.17 -0.50 0.07 0.07 40 41 42 A A A Frequencies -- 1230.7450 1241.2765 1262.7169 Red. masses -- 1.4883 1.7868 1.6015 Frc consts -- 1.3283 1.6220 1.5045 IR Inten -- 0.6251 3.0104 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.01 0.01 -0.01 -0.02 0.01 0.02 2 6 0.12 0.01 0.06 -0.07 0.06 0.05 0.08 -0.01 -0.09 3 6 -0.02 0.00 -0.03 0.02 -0.08 -0.05 -0.02 -0.01 0.05 4 6 0.02 0.00 0.03 0.02 0.08 -0.05 0.02 -0.01 -0.05 5 6 -0.12 0.01 -0.06 -0.06 -0.06 0.05 -0.08 -0.01 0.09 6 6 0.02 0.02 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.02 7 1 -0.12 -0.17 0.09 0.16 0.24 -0.07 -0.10 -0.11 0.04 8 1 -0.47 0.00 -0.22 -0.06 0.04 -0.04 -0.11 -0.01 0.27 9 1 0.03 0.04 0.11 -0.01 0.07 0.03 -0.06 0.09 0.00 10 1 -0.03 0.04 -0.11 -0.01 -0.07 0.03 0.06 0.09 0.00 11 1 0.47 0.00 0.22 -0.07 -0.04 -0.04 0.12 -0.01 -0.26 12 1 0.13 -0.18 -0.09 0.16 -0.24 -0.07 0.10 -0.12 -0.05 13 6 0.00 -0.05 0.00 0.08 -0.08 0.01 -0.06 0.03 -0.02 14 8 -0.01 0.01 0.00 0.02 -0.03 -0.02 -0.03 0.01 0.03 15 6 0.00 0.01 0.00 -0.04 0.00 0.03 0.00 0.02 0.00 16 6 0.00 -0.05 0.00 0.08 0.08 0.01 0.06 0.03 0.02 17 1 0.00 -0.12 0.00 -0.05 0.00 0.09 0.00 -0.34 0.00 18 1 0.00 -0.15 0.00 -0.08 0.00 0.02 0.00 -0.32 0.00 19 8 0.01 0.01 0.00 0.02 0.03 -0.02 0.03 0.01 -0.03 20 1 -0.02 -0.05 0.09 -0.03 -0.21 0.20 -0.10 0.01 0.12 21 1 0.02 -0.05 -0.09 -0.03 0.21 0.20 0.10 0.01 -0.11 22 1 -0.20 0.23 -0.11 -0.51 0.08 -0.04 0.45 -0.13 0.05 23 1 0.20 0.23 0.11 -0.52 -0.08 -0.04 -0.45 -0.12 -0.04 43 44 45 A A A Frequencies -- 1265.6782 1283.8684 1287.6830 Red. masses -- 1.9360 1.1912 1.1447 Frc consts -- 1.8273 1.1568 1.1183 IR Inten -- 3.3392 10.5243 2.1166 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 2 6 -0.14 -0.04 -0.02 0.01 0.02 0.03 0.00 0.01 0.01 3 6 0.02 -0.02 0.00 0.00 -0.01 0.05 0.00 0.02 -0.02 4 6 0.02 0.02 0.00 0.00 -0.01 -0.05 0.00 -0.02 -0.02 5 6 -0.14 0.04 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 6 6 0.05 -0.01 -0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 7 1 0.10 0.13 -0.10 0.14 0.23 -0.07 0.00 0.01 0.00 8 1 0.47 -0.01 0.27 0.02 0.02 -0.11 -0.04 0.00 -0.07 9 1 0.01 -0.10 -0.08 -0.24 0.09 -0.35 0.09 -0.09 0.08 10 1 0.00 0.09 -0.08 0.25 0.09 0.35 0.09 0.09 0.08 11 1 0.47 0.01 0.28 -0.02 0.02 0.11 -0.04 0.00 -0.07 12 1 0.10 -0.12 -0.10 -0.14 0.23 0.07 0.00 -0.01 0.00 13 6 0.01 0.13 0.01 0.01 -0.01 0.00 0.03 -0.02 -0.01 14 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 15 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 0.05 16 6 0.01 -0.13 0.01 -0.01 -0.01 0.00 0.02 0.02 -0.01 17 1 0.05 0.00 -0.15 0.00 -0.03 0.00 0.14 0.00 -0.64 18 1 0.12 0.00 -0.01 0.00 -0.03 0.00 0.67 0.00 -0.07 19 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 20 1 -0.05 -0.09 0.15 -0.29 0.06 0.34 -0.10 0.09 0.07 21 1 -0.05 0.08 0.16 0.29 0.06 -0.34 -0.10 -0.09 0.07 22 1 0.02 -0.20 0.13 -0.08 0.04 -0.02 0.00 0.04 -0.03 23 1 0.03 0.21 0.13 0.08 0.04 0.02 0.00 -0.04 -0.03 46 47 48 A A A Frequencies -- 1290.3949 1295.4384 1298.4623 Red. masses -- 1.4993 1.1755 1.5948 Frc consts -- 1.4709 1.1623 1.5842 IR Inten -- 4.2403 14.7425 11.3933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.05 0.01 0.00 -0.01 0.02 0.01 -0.01 2 6 0.04 0.02 -0.03 -0.01 -0.01 0.03 -0.04 -0.01 0.03 3 6 -0.01 0.06 0.02 0.01 0.06 -0.04 0.01 -0.02 -0.03 4 6 0.01 0.06 -0.02 0.01 -0.06 -0.04 -0.01 -0.02 0.03 5 6 -0.04 0.02 0.03 -0.01 0.01 0.03 0.04 -0.01 -0.03 6 6 0.09 -0.06 -0.05 0.01 0.00 -0.01 -0.02 0.01 0.01 7 1 0.19 0.34 -0.10 0.02 0.02 0.00 -0.01 -0.02 0.01 8 1 0.01 0.01 -0.08 0.03 -0.01 -0.11 0.10 -0.01 -0.01 9 1 0.21 -0.29 0.13 0.27 -0.33 0.18 -0.01 0.05 0.01 10 1 -0.21 -0.29 -0.13 0.27 0.33 0.18 0.01 0.05 -0.01 11 1 -0.01 0.01 0.08 0.03 0.01 -0.11 -0.10 -0.01 0.01 12 1 -0.19 0.34 0.10 0.02 -0.02 0.00 0.00 -0.02 -0.01 13 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.03 14 8 -0.02 0.00 0.01 0.01 0.00 0.00 -0.04 -0.03 0.01 15 6 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 0.14 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 0.03 17 1 0.00 -0.14 0.00 -0.05 0.00 0.23 0.00 -0.63 0.00 18 1 0.00 -0.14 0.00 -0.24 0.00 0.02 0.00 -0.58 0.00 19 8 0.02 0.00 -0.01 0.01 0.00 0.00 0.04 -0.03 -0.01 20 1 0.20 -0.33 -0.04 -0.28 0.31 0.17 0.00 0.08 -0.06 21 1 -0.19 -0.33 0.04 -0.29 -0.31 0.17 -0.01 0.08 0.06 22 1 0.01 0.01 0.00 -0.06 0.00 0.00 -0.25 -0.12 0.06 23 1 -0.02 0.01 0.00 -0.06 0.00 0.00 0.25 -0.12 -0.06 49 50 51 A A A Frequencies -- 1300.1683 1327.6249 1740.4628 Red. masses -- 1.4991 1.6358 8.4066 Frc consts -- 1.4931 1.6987 15.0037 IR Inten -- 24.9975 14.6179 0.0882 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.07 0.05 -0.04 0.04 0.58 -0.02 2 6 -0.05 -0.03 0.11 -0.03 -0.06 0.03 0.00 -0.04 0.00 3 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 0.01 0.00 4 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 5 6 -0.05 0.03 0.10 0.03 -0.06 -0.03 0.00 0.04 0.00 6 6 0.03 0.00 -0.02 -0.07 0.05 0.04 0.04 -0.58 -0.02 7 1 0.08 0.06 -0.01 -0.13 -0.23 0.07 -0.26 0.15 0.13 8 1 0.07 -0.02 -0.32 0.02 -0.03 -0.13 -0.21 0.01 0.11 9 1 -0.14 -0.12 -0.40 0.02 -0.36 -0.25 0.00 -0.01 -0.01 10 1 -0.14 0.13 -0.39 -0.02 -0.36 0.25 0.00 0.01 -0.01 11 1 0.07 0.02 -0.32 -0.02 -0.03 0.13 -0.21 -0.01 0.11 12 1 0.08 -0.06 -0.01 0.13 -0.23 -0.07 -0.26 -0.15 0.13 13 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.01 0.00 14 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 -0.01 0.00 17 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 18 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.18 0.09 -0.32 0.00 -0.36 0.22 0.00 0.01 -0.01 21 1 0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 22 1 -0.14 0.02 -0.01 0.00 -0.07 0.03 0.00 -0.01 0.00 23 1 -0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 2655.9708 2665.7964 2687.7686 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5320 4.5272 4.6481 IR Inten -- 20.0063 0.1427 85.0655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 0.00 0.00 9 1 -0.02 -0.01 0.01 -0.42 -0.19 0.24 0.42 0.20 -0.24 10 1 -0.01 0.01 0.01 0.42 -0.19 -0.24 0.42 -0.20 -0.24 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 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 -0.05 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 0.00 0.00 0.00 0.00 0.00 17 1 0.51 0.00 0.11 0.00 0.00 0.00 0.06 0.00 0.02 18 1 0.09 0.00 0.84 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 0.00 0.00 0.00 0.35 0.18 0.27 0.34 0.18 0.27 21 1 0.00 0.00 0.00 -0.35 0.18 -0.27 0.34 -0.18 0.27 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 23 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 55 56 57 A A A Frequencies -- 2692.9948 2699.4284 2701.9385 Red. masses -- 1.0671 1.0577 1.0519 Frc consts -- 4.5597 4.5410 4.5247 IR Inten -- 17.5317 56.7129 34.3837 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 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 11 1 0.00 0.05 0.00 0.00 -0.06 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 0.02 0.04 0.00 0.01 0.04 0.00 -0.01 -0.03 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 -0.03 0.00 0.01 -0.04 0.00 0.02 16 6 0.00 0.03 -0.05 0.00 -0.01 0.04 0.00 0.01 -0.03 17 1 0.00 0.00 0.00 0.47 0.00 0.13 0.67 0.00 0.18 18 1 0.00 0.00 0.00 -0.05 0.00 -0.32 -0.07 0.00 -0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 21 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 22 1 -0.01 -0.28 -0.64 -0.01 -0.23 -0.53 0.01 0.16 0.37 23 1 0.01 -0.28 0.65 -0.01 0.23 -0.52 0.01 -0.16 0.36 58 59 60 A A A Frequencies -- 2717.2276 2718.6717 2745.7540 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6441 4.6521 4.6722 IR Inten -- 94.6825 3.1340 28.1604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.03 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.03 5 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.02 -0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 8 1 -0.02 0.66 0.01 -0.02 0.73 0.01 0.00 0.05 0.00 9 1 -0.03 -0.01 0.01 -0.04 -0.02 0.02 0.41 0.17 -0.20 10 1 0.03 -0.01 -0.01 -0.04 0.02 0.02 -0.39 0.16 0.20 11 1 0.02 0.74 -0.01 -0.02 -0.65 0.01 0.00 0.05 0.00 12 1 -0.03 -0.02 0.01 0.04 0.04 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.01 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 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 -0.03 -0.01 -0.02 0.04 0.02 0.03 0.39 0.17 0.27 21 1 0.03 -0.01 0.02 0.04 -0.02 0.03 -0.41 0.18 -0.28 22 1 0.00 0.02 0.04 0.00 0.04 0.09 0.00 0.00 0.00 23 1 0.00 0.02 -0.05 0.00 -0.04 0.09 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.1412 2764.7340 2777.3926 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6434 4.8262 4.9289 IR Inten -- 41.9541 96.0893 89.2523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.02 -0.04 0.04 0.02 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.04 0.04 -0.02 -0.04 -0.04 0.02 7 1 0.03 -0.02 -0.01 0.51 -0.42 -0.25 0.50 -0.42 -0.25 8 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 9 1 0.38 0.15 -0.19 0.00 0.00 0.00 -0.02 -0.01 0.01 10 1 0.40 -0.16 -0.20 0.00 0.00 0.00 -0.02 0.01 0.01 11 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 12 1 0.03 0.02 -0.01 -0.51 -0.42 0.25 0.50 0.42 -0.25 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 -0.01 0.00 0.00 18 1 0.00 0.00 0.02 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 -0.42 -0.18 -0.29 0.00 0.00 0.00 0.02 0.01 0.01 21 1 -0.39 0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 0.01 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 ------------------- - 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 -- 904.713451523.261111667.82184 X 0.99996 0.00001 -0.00872 Y -0.00001 1.00000 -0.00003 Z 0.00872 0.00003 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05686 0.05193 Rotational constants (GHZ): 1.99482 1.18479 1.08209 Zero-point vibrational energy 484657.6 (Joules/Mol) 115.83595 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.67 224.13 325.76 331.77 478.68 (Kelvin) 502.82 534.95 657.74 769.03 820.79 895.27 994.30 1077.41 1141.90 1189.78 1287.71 1305.24 1329.79 1374.84 1388.76 1394.40 1427.13 1431.14 1490.12 1509.15 1519.75 1546.82 1561.51 1568.18 1572.89 1606.75 1626.20 1634.87 1647.83 1671.34 1719.10 1741.65 1745.31 1752.84 1770.77 1785.92 1816.77 1821.03 1847.20 1852.69 1856.59 1863.84 1868.20 1870.65 1910.15 2504.13 3821.34 3835.48 3867.09 3874.61 3883.87 3887.48 3909.48 3911.56 3950.52 3951.08 3977.83 3996.04 Zero-point correction= 0.184596 (Hartree/Particle) Thermal correction to Energy= 0.192915 Thermal correction to Enthalpy= 0.193859 Thermal correction to Gibbs Free Energy= 0.151643 Sum of electronic and zero-point Energies= 0.070925 Sum of electronic and thermal Energies= 0.079243 Sum of electronic and thermal Enthalpies= 0.080188 Sum of electronic and thermal Free Energies= 0.037972 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.056 35.041 88.851 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.221 Vibrational 119.278 29.079 18.663 Vibration 1 0.605 1.946 3.377 Vibration 2 0.620 1.896 2.600 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.874 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.744 1.530 1.072 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.177477D-69 -69.750857 -160.607283 Total V=0 0.143674D+16 15.157380 34.901156 Vib (Bot) 0.443609D-83 -83.353000 -191.927375 Vib (Bot) 1 0.197124D+01 0.294741 0.678665 Vib (Bot) 2 0.129943D+01 0.113753 0.261926 Vib (Bot) 3 0.871243D+00 -0.059861 -0.137834 Vib (Bot) 4 0.853913D+00 -0.068586 -0.157926 Vib (Bot) 5 0.560678D+00 -0.251287 -0.578609 Vib (Bot) 6 0.528112D+00 -0.277274 -0.638447 Vib (Bot) 7 0.489052D+00 -0.310645 -0.715286 Vib (Bot) 8 0.372936D+00 -0.428365 -0.986347 Vib (Bot) 9 0.297951D+00 -0.525855 -1.210826 Vib (Bot) 10 0.269656D+00 -0.569189 -1.310607 Vib (V=0) 0.359117D+02 1.555236 3.581064 Vib (V=0) 1 0.253367D+01 0.403750 0.929668 Vib (V=0) 2 0.189231D+01 0.276992 0.637797 Vib (V=0) 3 0.150452D+01 0.177399 0.408475 Vib (V=0) 4 0.148953D+01 0.173049 0.398460 Vib (V=0) 5 0.125124D+01 0.097340 0.224134 Vib (V=0) 6 0.122726D+01 0.088935 0.204781 Vib (V=0) 7 0.119941D+01 0.078967 0.181828 Vib (V=0) 8 0.112376D+01 0.050675 0.116684 Vib (V=0) 9 0.108204D+01 0.034245 0.078851 Vib (V=0) 10 0.106808D+01 0.028604 0.065862 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542705D+06 5.734564 13.204321 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057458 0.000036052 -0.000045713 2 6 0.000019086 0.000039864 -0.000014257 3 6 -0.000031163 -0.000006052 0.000063914 4 6 -0.000055887 0.000004621 0.000000516 5 6 0.000024759 -0.000037357 0.000002435 6 6 0.000046430 0.000002304 0.000032886 7 1 0.000018196 0.000015634 0.000003078 8 1 0.000016394 -0.000004253 0.000022651 9 1 -0.000006313 -0.000023775 -0.000013009 10 1 -0.000005806 0.000003096 0.000002239 11 1 -0.000009104 -0.000003999 0.000016516 12 1 0.000028250 0.000016167 -0.000004025 13 6 -0.000011984 0.000037319 0.000014313 14 8 -0.000025506 -0.000003733 0.000007564 15 6 -0.000006257 -0.000044870 0.000011554 16 6 -0.000026325 -0.000023308 0.000016286 17 1 0.000011253 0.000004188 0.000016575 18 1 0.000000062 0.000009156 -0.000020837 19 8 -0.000029293 0.000000585 -0.000037137 20 1 0.000021207 -0.000003157 -0.000024775 21 1 0.000021478 -0.000011999 -0.000034083 22 1 0.000016157 0.000000956 -0.000016538 23 1 0.000041823 -0.000007439 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063914 RMS 0.000024228 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065990 RMS 0.000013323 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 --- 0.00304 0.00342 0.00345 0.01023 0.01399 Eigenvalues --- 0.01802 0.02106 0.02270 0.02288 0.03035 Eigenvalues --- 0.03079 0.03178 0.03335 0.03682 0.03890 Eigenvalues --- 0.04048 0.04117 0.04837 0.05030 0.05661 Eigenvalues --- 0.05791 0.06187 0.06268 0.06546 0.06943 Eigenvalues --- 0.07118 0.07348 0.07768 0.07933 0.08605 Eigenvalues --- 0.09081 0.09305 0.09597 0.09654 0.10125 Eigenvalues --- 0.14223 0.16039 0.18329 0.22461 0.23195 Eigenvalues --- 0.23598 0.24379 0.25004 0.25121 0.25236 Eigenvalues --- 0.25361 0.25402 0.25566 0.25906 0.26702 Eigenvalues --- 0.27436 0.28123 0.29566 0.29833 0.30201 Eigenvalues --- 0.30686 0.31712 0.33275 0.33296 0.34921 Eigenvalues --- 0.41815 0.46283 0.64343 Angle between quadratic step and forces= 71.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030739 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86803 0.00000 0.00000 0.00010 0.00010 2.86813 R2 2.53618 -0.00006 0.00000 -0.00009 -0.00009 2.53609 R3 2.03753 -0.00002 0.00000 -0.00008 -0.00008 2.03745 R4 2.93057 -0.00003 0.00000 -0.00016 -0.00016 2.93041 R5 2.09210 0.00002 0.00000 0.00008 0.00008 2.09218 R6 2.93619 -0.00001 0.00000 0.00000 0.00000 2.93619 R7 2.91793 0.00001 0.00000 0.00011 0.00011 2.91803 R8 2.08783 -0.00002 0.00000 -0.00008 -0.00008 2.08775 R9 2.08534 0.00004 0.00000 0.00016 0.00016 2.08550 R10 2.93053 -0.00002 0.00000 -0.00011 -0.00011 2.93041 R11 2.08772 0.00000 0.00000 0.00003 0.00003 2.08775 R12 2.08546 0.00002 0.00000 0.00005 0.00005 2.08550 R13 2.86829 -0.00007 0.00000 -0.00016 -0.00016 2.86813 R14 2.09218 -0.00001 0.00000 0.00001 0.00001 2.09218 R15 2.93621 -0.00001 0.00000 -0.00002 -0.00002 2.93619 R16 2.03751 -0.00003 0.00000 -0.00006 -0.00006 2.03745 R17 2.72850 -0.00003 0.00000 -0.00009 -0.00009 2.72841 R18 2.94340 -0.00003 0.00000 -0.00012 -0.00012 2.94328 R19 2.09160 -0.00002 0.00000 -0.00006 -0.00006 2.09154 R20 2.71862 -0.00001 0.00000 -0.00008 -0.00008 2.71853 R21 2.07753 0.00002 0.00000 0.00006 0.00006 2.07759 R22 2.07691 0.00002 0.00000 0.00007 0.00007 2.07698 R23 2.71842 0.00002 0.00000 0.00011 0.00011 2.71853 R24 2.72838 -0.00002 0.00000 0.00003 0.00003 2.72841 R25 2.09170 -0.00004 0.00000 -0.00016 -0.00016 2.09154 A1 1.99988 0.00000 0.00000 -0.00007 -0.00007 1.99982 A2 2.08017 -0.00001 0.00000 -0.00014 -0.00014 2.08004 A3 2.20302 0.00002 0.00000 0.00020 0.00020 2.20322 A4 1.87411 -0.00001 0.00000 -0.00023 -0.00023 1.87389 A5 1.97458 0.00001 0.00000 0.00014 0.00014 1.97472 A6 1.84545 0.00000 0.00000 -0.00003 -0.00003 1.84541 A7 1.93121 0.00000 0.00000 0.00006 0.00006 1.93128 A8 1.90714 0.00002 0.00000 0.00027 0.00027 1.90742 A9 1.92812 -0.00001 0.00000 -0.00021 -0.00021 1.92791 A10 1.91978 -0.00001 0.00000 0.00003 0.00003 1.91981 A11 1.90682 -0.00001 0.00000 0.00012 0.00012 1.90694 A12 1.91142 0.00002 0.00000 0.00018 0.00018 1.91160 A13 1.93604 0.00001 0.00000 0.00014 0.00014 1.93618 A14 1.92941 -0.00001 0.00000 -0.00016 -0.00016 1.92925 A15 1.85932 -0.00001 0.00000 -0.00031 -0.00031 1.85901 A16 1.91989 -0.00001 0.00000 -0.00008 -0.00008 1.91981 A17 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A18 1.92932 -0.00001 0.00000 -0.00007 -0.00007 1.92925 A19 1.90703 0.00000 0.00000 -0.00009 -0.00009 1.90694 A20 1.91125 0.00002 0.00000 0.00036 0.00036 1.91160 A21 1.85912 0.00000 0.00000 -0.00010 -0.00010 1.85901 A22 1.87391 0.00000 0.00000 -0.00002 -0.00002 1.87389 A23 1.93110 0.00000 0.00000 0.00018 0.00018 1.93128 A24 1.90744 0.00001 0.00000 -0.00002 -0.00002 1.90742 A25 1.97479 0.00000 0.00000 -0.00006 -0.00006 1.97472 A26 1.84531 0.00000 0.00000 0.00011 0.00011 1.84541 A27 1.92809 -0.00001 0.00000 -0.00018 -0.00018 1.92791 A28 1.99975 0.00002 0.00000 0.00006 0.00006 1.99982 A29 2.20309 0.00001 0.00000 0.00013 0.00013 2.20322 A30 2.08023 -0.00003 0.00000 -0.00019 -0.00019 2.08004 A31 1.95075 -0.00001 0.00000 0.00011 0.00011 1.95086 A32 1.91455 -0.00001 0.00000 -0.00002 -0.00002 1.91452 A33 1.95112 0.00001 0.00000 -0.00013 -0.00013 1.95099 A34 1.83638 0.00001 0.00000 0.00001 0.00001 1.83639 A35 1.81461 0.00000 0.00000 -0.00009 -0.00009 1.81452 A36 1.99160 0.00000 0.00000 0.00013 0.00013 1.99173 A37 1.91073 -0.00001 0.00000 -0.00007 -0.00007 1.91066 A38 1.87363 -0.00001 0.00000 -0.00010 -0.00010 1.87353 A39 1.91174 0.00001 0.00000 0.00021 0.00021 1.91196 A40 1.87060 0.00001 0.00000 -0.00002 -0.00002 1.87058 A41 2.01657 0.00000 0.00000 0.00001 0.00001 2.01658 A42 1.87340 0.00001 0.00000 0.00012 0.00012 1.87353 A43 1.91218 -0.00002 0.00000 -0.00023 -0.00023 1.91196 A44 1.91450 0.00000 0.00000 0.00002 0.00002 1.91452 A45 1.95114 -0.00001 0.00000 -0.00028 -0.00028 1.95086 A46 1.95071 0.00001 0.00000 0.00027 0.00027 1.95099 A47 1.83636 0.00001 0.00000 0.00004 0.00004 1.83639 A48 1.99182 -0.00001 0.00000 -0.00009 -0.00009 1.99173 A49 1.81452 0.00000 0.00000 0.00001 0.00001 1.81452 A50 1.91075 -0.00002 0.00000 -0.00010 -0.00010 1.91066 D1 -1.00372 -0.00001 0.00000 -0.00013 -0.00013 -1.00385 D2 -3.13969 -0.00001 0.00000 -0.00014 -0.00014 -3.13984 D3 1.03103 0.00000 0.00000 0.00006 0.00006 1.03109 D4 2.12280 -0.00001 0.00000 -0.00022 -0.00022 2.12258 D5 -0.01318 0.00000 0.00000 -0.00023 -0.00023 -0.01341 D6 -2.12564 0.00000 0.00000 -0.00003 -0.00003 -2.12567 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 3.12553 0.00000 0.00000 -0.00036 -0.00036 3.12518 D9 -3.12523 0.00000 0.00000 0.00005 0.00005 -3.12518 D10 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D11 0.95463 0.00000 0.00000 0.00037 0.00037 0.95500 D12 3.08366 0.00000 0.00000 0.00064 0.00064 3.08430 D13 -1.16916 0.00000 0.00000 0.00043 0.00043 -1.16872 D14 3.11730 0.00000 0.00000 0.00044 0.00044 3.11773 D15 -1.03685 0.00001 0.00000 0.00070 0.00070 -1.03615 D16 0.99351 0.00000 0.00000 0.00050 0.00050 0.99401 D17 -1.03915 0.00000 0.00000 0.00039 0.00039 -1.03876 D18 1.08989 0.00001 0.00000 0.00066 0.00066 1.09055 D19 3.12025 0.00000 0.00000 0.00046 0.00046 3.12071 D20 -3.00630 0.00001 0.00000 -0.00023 -0.00023 -3.00653 D21 -0.97640 0.00001 0.00000 -0.00017 -0.00017 -0.97657 D22 1.25093 0.00001 0.00000 -0.00011 -0.00011 1.25082 D23 -0.99405 0.00000 0.00000 -0.00038 -0.00038 -0.99443 D24 1.03585 0.00000 0.00000 -0.00032 -0.00032 1.03553 D25 -3.02001 0.00000 0.00000 -0.00026 -0.00026 -3.02026 D26 1.13455 0.00000 0.00000 -0.00026 -0.00026 1.13429 D27 -3.11874 0.00000 0.00000 -0.00020 -0.00020 -3.11893 D28 -0.89141 0.00000 0.00000 -0.00014 -0.00014 -0.89154 D29 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D30 2.11241 -0.00001 0.00000 -0.00056 -0.00056 2.11184 D31 -2.11243 -0.00002 0.00000 -0.00073 -0.00073 -2.11317 D32 -2.11119 0.00000 0.00000 -0.00065 -0.00065 -2.11184 D33 0.00083 -0.00001 0.00000 -0.00083 -0.00083 0.00000 D34 2.05917 -0.00001 0.00000 -0.00100 -0.00100 2.05817 D35 2.11341 0.00001 0.00000 -0.00025 -0.00025 2.11317 D36 -2.05775 0.00001 0.00000 -0.00042 -0.00042 -2.05817 D37 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D38 -0.95516 -0.00001 0.00000 0.00016 0.00016 -0.95500 D39 -3.11788 0.00000 0.00000 0.00015 0.00015 -3.11773 D40 1.03850 0.00000 0.00000 0.00026 0.00026 1.03876 D41 -3.08457 0.00000 0.00000 0.00027 0.00027 -3.08430 D42 1.03589 0.00000 0.00000 0.00026 0.00026 1.03615 D43 -1.09092 0.00000 0.00000 0.00038 0.00038 -1.09055 D44 1.16847 -0.00001 0.00000 0.00025 0.00025 1.16872 D45 -0.99425 0.00000 0.00000 0.00024 0.00024 -0.99401 D46 -3.12106 0.00000 0.00000 0.00035 0.00035 -3.12071 D47 1.00372 0.00001 0.00000 0.00012 0.00012 1.00385 D48 -2.12299 0.00001 0.00000 0.00041 0.00041 -2.12258 D49 3.13955 0.00001 0.00000 0.00029 0.00029 3.13984 D50 0.01284 0.00001 0.00000 0.00057 0.00057 0.01341 D51 -1.03119 0.00000 0.00000 0.00011 0.00011 -1.03109 D52 2.12528 0.00000 0.00000 0.00039 0.00039 2.12567 D53 -1.03531 0.00000 0.00000 -0.00022 -0.00022 -1.03553 D54 0.99477 0.00001 0.00000 -0.00033 -0.00033 0.99443 D55 3.02060 0.00000 0.00000 -0.00033 -0.00033 3.02026 D56 0.97677 0.00000 0.00000 -0.00020 -0.00020 0.97657 D57 3.00685 0.00001 0.00000 -0.00032 -0.00032 3.00653 D58 -1.25051 0.00000 0.00000 -0.00031 -0.00031 -1.25082 D59 3.11925 -0.00001 0.00000 -0.00032 -0.00032 3.11893 D60 -1.13386 0.00000 0.00000 -0.00043 -0.00043 -1.13429 D61 0.89197 0.00000 0.00000 -0.00043 -0.00043 0.89154 D62 1.88132 -0.00001 0.00000 -0.00075 -0.00075 1.88057 D63 -0.19551 0.00000 0.00000 -0.00079 -0.00079 -0.19630 D64 -2.29442 -0.00001 0.00000 -0.00090 -0.00090 -2.29533 D65 -0.00025 0.00000 0.00000 0.00026 0.00026 0.00000 D66 -2.10156 0.00001 0.00000 0.00056 0.00056 -2.10100 D67 2.20389 0.00001 0.00000 0.00057 0.00057 2.20446 D68 2.10062 -0.00001 0.00000 0.00038 0.00038 2.10100 D69 -0.00068 0.00000 0.00000 0.00068 0.00068 0.00000 D70 -1.97842 0.00000 0.00000 0.00069 0.00069 -1.97773 D71 -2.20480 0.00000 0.00000 0.00034 0.00034 -2.20446 D72 1.97708 0.00001 0.00000 0.00064 0.00064 1.97773 D73 -0.00066 0.00001 0.00000 0.00066 0.00066 0.00000 D74 2.33000 0.00001 0.00000 0.00068 0.00068 2.33068 D75 -1.75114 0.00001 0.00000 0.00076 0.00076 -1.75037 D76 0.32203 0.00000 0.00000 0.00060 0.00060 0.32263 D77 -0.32251 0.00000 0.00000 -0.00012 -0.00012 -0.32263 D78 -2.33063 0.00000 0.00000 -0.00005 -0.00005 -2.33068 D79 1.75037 0.00001 0.00000 0.00000 0.00000 1.75037 D80 -1.88032 0.00000 0.00000 -0.00025 -0.00025 -1.88057 D81 0.19665 0.00000 0.00000 -0.00035 -0.00035 0.19630 D82 2.29576 -0.00001 0.00000 -0.00044 -0.00044 2.29532 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001361 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-1.097521D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3421 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5508 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5538 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5441 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1048 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1035 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5508 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1048 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5178 -DE/DX = -0.0001 ! ! R14 R(5,11) 1.1071 -DE/DX = 0.0 ! ! R15 R(5,16) 1.5538 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4439 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5576 -DE/DX = 0.0 ! ! R19 R(13,22) 1.1068 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4386 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0994 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4385 -DE/DX = 0.0 ! ! R24 R(16,19) 1.4438 -DE/DX = 0.0 ! ! R25 R(16,23) 1.1069 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.5849 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.185 -DE/DX = 0.0 ! ! A3 A(6,1,7) 126.2237 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.3787 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.1352 -DE/DX = 0.0 ! ! A6 A(1,2,13) 105.7364 -DE/DX = 0.0 ! ! A7 A(3,2,8) 110.6503 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.2713 -DE/DX = 0.0 ! ! A9 A(8,2,13) 110.4734 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.9951 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.2525 -DE/DX = 0.0 ! ! A12 A(2,3,21) 109.5164 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.927 -DE/DX = 0.0 ! ! A14 A(4,3,21) 110.5473 -DE/DX = 0.0 ! ! A15 A(9,3,21) 106.5315 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.0018 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.9347 -DE/DX = 0.0 ! ! A18 A(3,4,20) 110.5418 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.2649 -DE/DX = 0.0 ! ! A20 A(5,4,20) 109.5063 -DE/DX = 0.0 ! ! A21 A(10,4,20) 106.5196 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.3671 -DE/DX = 0.0 ! ! A23 A(4,5,11) 110.6438 -DE/DX = 0.0 ! ! A24 A(4,5,16) 109.2882 -DE/DX = 0.0 ! ! A25 A(6,5,11) 113.1471 -DE/DX = 0.0 ! ! A26 A(6,5,16) 105.7284 -DE/DX = 0.0 ! ! A27 A(11,5,16) 110.4712 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.5774 -DE/DX = 0.0 ! ! A29 A(1,6,12) 126.228 -DE/DX = 0.0 ! ! A30 A(5,6,12) 119.1883 -DE/DX = 0.0 ! ! A31 A(2,13,14) 111.7698 -DE/DX = 0.0 ! ! A32 A(2,13,16) 109.6954 -DE/DX = 0.0 ! ! A33 A(2,13,22) 111.7907 -DE/DX = 0.0 ! ! A34 A(14,13,16) 105.2166 -DE/DX = 0.0 ! ! A35 A(14,13,22) 103.9696 -DE/DX = 0.0 ! ! A36 A(16,13,22) 114.1105 -DE/DX = 0.0 ! ! A37 A(13,14,15) 109.4765 -DE/DX = 0.0 ! ! A38 A(14,15,17) 107.351 -DE/DX = 0.0 ! ! A39 A(14,15,18) 109.5348 -DE/DX = 0.0 ! ! A40 A(14,15,19) 107.1775 -DE/DX = 0.0 ! ! A41 A(17,15,18) 115.5411 -DE/DX = 0.0 ! ! A42 A(17,15,19) 107.3382 -DE/DX = 0.0 ! ! A43 A(18,15,19) 109.56 -DE/DX = 0.0 ! ! A44 A(5,16,13) 109.6928 -DE/DX = 0.0 ! ! A45 A(5,16,19) 111.7921 -DE/DX = 0.0 ! ! A46 A(5,16,23) 111.7677 -DE/DX = 0.0 ! ! A47 A(13,16,19) 105.2154 -DE/DX = 0.0 ! ! A48 A(13,16,23) 114.1231 -DE/DX = 0.0 ! ! A49 A(19,16,23) 103.9641 -DE/DX = 0.0 ! ! A50 A(15,19,16) 109.4782 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.5087 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8913 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 59.0736 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 121.6273 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.7552 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -121.7904 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0028 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.0799 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.0622 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.015 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.6962 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 176.6808 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -66.9877 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 178.6079 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -59.4074 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 56.924 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) -59.5389 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) 62.4458 -DE/DX = 0.0 ! ! D19 D(13,2,3,21) 178.7773 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -172.2484 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -55.9438 -DE/DX = 0.0 ! ! D22 D(1,2,13,22) 71.6728 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) -56.9549 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 59.3497 -DE/DX = 0.0 ! ! D25 D(3,2,13,22) -173.0337 -DE/DX = 0.0 ! ! D26 D(8,2,13,14) 65.0049 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) -178.6905 -DE/DX = 0.0 ! ! D28 D(8,2,13,22) -51.0739 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0222 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 121.032 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -121.0335 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.9624 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0474 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 117.9819 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 121.0897 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -117.9005 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) 0.034 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -54.7264 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -178.6411 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) 59.5015 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -176.7331 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 59.3523 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) -62.5051 -DE/DX = 0.0 ! ! D44 D(20,4,5,6) 66.9484 -DE/DX = 0.0 ! ! D45 D(20,4,5,11) -56.9663 -DE/DX = 0.0 ! ! D46 D(20,4,5,16) -178.8237 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 57.5091 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -121.6382 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 179.8829 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.7356 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) -59.0831 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) 121.7696 -DE/DX = 0.0 ! ! D53 D(4,5,16,13) -59.3188 -DE/DX = 0.0 ! ! D54 D(4,5,16,19) 56.9959 -DE/DX = 0.0 ! ! D55 D(4,5,16,23) 173.0674 -DE/DX = 0.0 ! ! D56 D(6,5,16,13) 55.9651 -DE/DX = 0.0 ! ! D57 D(6,5,16,19) 172.2798 -DE/DX = 0.0 ! ! D58 D(6,5,16,23) -71.6488 -DE/DX = 0.0 ! ! D59 D(11,5,16,13) 178.7199 -DE/DX = 0.0 ! ! D60 D(11,5,16,19) -64.9654 -DE/DX = 0.0 ! ! D61 D(11,5,16,23) 51.1061 -DE/DX = 0.0 ! ! D62 D(2,13,14,15) 107.7919 -DE/DX = 0.0 ! ! D63 D(16,13,14,15) -11.202 -DE/DX = 0.0 ! ! D64 D(22,13,14,15) -131.4608 -DE/DX = 0.0 ! ! D65 D(2,13,16,5) -0.0146 -DE/DX = 0.0 ! ! D66 D(2,13,16,19) -120.4104 -DE/DX = 0.0 ! ! D67 D(2,13,16,23) 126.2734 -DE/DX = 0.0 ! ! D68 D(14,13,16,5) 120.3569 -DE/DX = 0.0 ! ! D69 D(14,13,16,19) -0.0389 -DE/DX = 0.0 ! ! D70 D(14,13,16,23) -113.3551 -DE/DX = 0.0 ! ! D71 D(22,13,16,5) -126.3258 -DE/DX = 0.0 ! ! D72 D(22,13,16,19) 113.2784 -DE/DX = 0.0 ! ! D73 D(22,13,16,23) -0.0378 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 133.4991 -DE/DX = 0.0 ! ! D75 D(13,14,15,18) -100.3327 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) 18.451 -DE/DX = 0.0 ! ! D77 D(14,15,19,16) -18.4784 -DE/DX = 0.0 ! ! D78 D(17,15,19,16) -133.5351 -DE/DX = 0.0 ! ! D79 D(18,15,19,16) 100.289 -DE/DX = 0.0 ! ! D80 D(5,16,19,15) -107.7344 -DE/DX = 0.0 ! ! D81 D(13,16,19,15) 11.2674 -DE/DX = 0.0 ! ! D82 D(23,16,19,15) 131.5374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C9H12O2|KK3015|20-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.6342020384,0.8653098915,0.5334636257|C,0.7 353776563,1.2533969725,1.0598136019|C,1.5457134735,1.8233007374,-0.133 2982194|C,0.7635690323,2.9754241398,-0.8004608055|C,-0.5837468869,3.19 73487885,-0.0653635559|C,-1.3139545295,1.8668414015,-0.0462547055|H,-0 .967252593,-0.1550037398,0.636340555|H,1.2754064639,0.4096031924,1.531 0179511|H,2.5298826777,2.1718158443,0.2280907832|H,1.3481624782,3.9126 507393,-0.7809055922|H,-1.1644968277,4.0055896025,-0.5503561774|H,-2.2 925162807,1.7976169513,-0.4936379095|C,0.4839335162,2.383937159,2.0955 940978|O,1.7188999718,2.977723386,2.5505764038|C,1.85299658,4.29544294 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0000006,-0.00000916,0.00002084,0.00002929,-0.00000058,0.00003714,-0.00 002121,0.00000316,0.00002478,-0.00002148,0.00001200,0.00003408,-0.0000 1616,-0.00000096,0.00001654,-0.00004182,0.00000744,0.00000015|||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:24:57 2018.