Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3312. 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 15-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exerc ise 2_endo product_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- WLT_exercise 2_endo product_opt ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.01476 0.53376 0.96369 C -2.03599 -0.80467 0.86784 C -0.81465 -1.40928 0.19968 C -0.77337 1.18858 0.38586 C 0.4246 0.58811 1.17236 C 0.3998 -0.96528 1.06118 C -0.69942 -0.77805 -1.21208 C -0.67471 0.76191 -1.1017 H 0.25284 1.17399 -1.5382 H -1.51182 1.20422 -1.66866 H 0.21518 -1.15315 -1.70543 H -1.54927 -1.10798 -1.83404 H -2.78672 1.15465 1.38911 H -2.82809 -1.45512 1.20236 H -0.85785 -2.51344 0.13124 H -0.78148 2.29198 0.47602 O 0.28434 1.2512 2.45157 O 0.3637 -1.09669 2.57948 C 0.38015 0.1281 3.44125 H 1.32956 0.93471 0.7187 H 1.32132 -1.3341 0.66159 H 1.29514 0.1887 3.99263 H -0.46137 0.13529 4.10208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,4) 1.5178 estimate D2E/DX2 ! ! R3 R(1,13) 1.0781 estimate D2E/DX2 ! ! R4 R(2,3) 1.5178 estimate D2E/DX2 ! ! R5 R(2,14) 1.0782 estimate D2E/DX2 ! ! R6 R(3,6) 1.5538 estimate D2E/DX2 ! ! R7 R(3,7) 1.5507 estimate D2E/DX2 ! ! R8 R(3,15) 1.1071 estimate D2E/DX2 ! ! R9 R(4,5) 1.5538 estimate D2E/DX2 ! ! R10 R(4,8) 1.5507 estimate D2E/DX2 ! ! R11 R(4,16) 1.1071 estimate D2E/DX2 ! ! R12 R(5,6) 1.5576 estimate D2E/DX2 ! ! R13 R(5,17) 1.4477 estimate D2E/DX2 ! ! R14 R(5,20) 1.07 estimate D2E/DX2 ! ! R15 R(6,18) 1.5244 estimate D2E/DX2 ! ! R16 R(6,21) 1.07 estimate D2E/DX2 ! ! R17 R(7,8) 1.5441 estimate D2E/DX2 ! ! R18 R(7,11) 1.1048 estimate D2E/DX2 ! ! R19 R(7,12) 1.1036 estimate D2E/DX2 ! ! R20 R(8,9) 1.1048 estimate D2E/DX2 ! ! R21 R(8,10) 1.1036 estimate D2E/DX2 ! ! R22 R(17,19) 1.5 estimate D2E/DX2 ! ! R23 R(18,19) 1.4977 estimate D2E/DX2 ! ! R24 R(19,22) 1.07 estimate D2E/DX2 ! ! R25 R(19,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5832 estimate D2E/DX2 ! ! A2 A(2,1,13) 126.242 estimate D2E/DX2 ! ! A3 A(4,1,13) 119.1685 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5818 estimate D2E/DX2 ! ! A5 A(1,2,14) 126.2383 estimate D2E/DX2 ! ! A6 A(3,2,14) 119.1736 estimate D2E/DX2 ! ! A7 A(2,3,6) 105.7265 estimate D2E/DX2 ! ! A8 A(2,3,7) 107.3625 estimate D2E/DX2 ! ! A9 A(2,3,15) 113.1477 estimate D2E/DX2 ! ! A10 A(6,3,7) 109.2913 estimate D2E/DX2 ! ! A11 A(6,3,15) 110.4729 estimate D2E/DX2 ! ! A12 A(7,3,15) 110.6447 estimate D2E/DX2 ! ! A13 A(1,4,5) 105.7332 estimate D2E/DX2 ! ! A14 A(1,4,8) 107.37 estimate D2E/DX2 ! ! A15 A(1,4,16) 113.14 estimate D2E/DX2 ! ! A16 A(5,4,8) 109.2807 estimate D2E/DX2 ! ! A17 A(5,4,16) 110.4617 estimate D2E/DX2 ! ! A18 A(8,4,16) 110.6597 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.6948 estimate D2E/DX2 ! ! A20 A(4,5,17) 101.2785 estimate D2E/DX2 ! ! A21 A(4,5,20) 108.1972 estimate D2E/DX2 ! ! A22 A(6,5,17) 121.221 estimate D2E/DX2 ! ! A23 A(6,5,20) 107.8337 estimate D2E/DX2 ! ! A24 A(17,5,20) 107.9519 estimate D2E/DX2 ! ! A25 A(3,6,5) 109.6948 estimate D2E/DX2 ! ! A26 A(3,6,18) 120.6036 estimate D2E/DX2 ! ! A27 A(3,6,21) 111.5675 estimate D2E/DX2 ! ! A28 A(5,6,18) 90.8745 estimate D2E/DX2 ! ! A29 A(5,6,21) 110.8982 estimate D2E/DX2 ! ! A30 A(18,6,21) 111.262 estimate D2E/DX2 ! ! A31 A(3,7,8) 110.0028 estimate D2E/DX2 ! ! A32 A(3,7,11) 109.2599 estimate D2E/DX2 ! ! A33 A(3,7,12) 109.5214 estimate D2E/DX2 ! ! A34 A(8,7,11) 110.933 estimate D2E/DX2 ! ! A35 A(8,7,12) 110.5338 estimate D2E/DX2 ! ! A36 A(11,7,12) 106.5184 estimate D2E/DX2 ! ! A37 A(4,8,7) 109.9962 estimate D2E/DX2 ! ! A38 A(4,8,9) 109.2557 estimate D2E/DX2 ! ! A39 A(4,8,10) 109.5302 estimate D2E/DX2 ! ! A40 A(7,8,9) 110.9266 estimate D2E/DX2 ! ! A41 A(7,8,10) 110.5396 estimate D2E/DX2 ! ! A42 A(9,8,10) 106.5214 estimate D2E/DX2 ! ! A43 A(5,17,19) 103.5256 estimate D2E/DX2 ! ! A44 A(6,18,19) 120.1549 estimate D2E/DX2 ! ! A45 A(17,19,18) 103.4126 estimate D2E/DX2 ! ! A46 A(17,19,22) 110.623 estimate D2E/DX2 ! ! A47 A(17,19,23) 110.623 estimate D2E/DX2 ! ! A48 A(18,19,22) 110.623 estimate D2E/DX2 ! ! A49 A(18,19,23) 110.623 estimate D2E/DX2 ! ! A50 A(22,19,23) 110.7261 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0058 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -179.083 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 179.0672 estimate D2E/DX2 ! ! D4 D(13,1,2,14) -0.01 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -59.0718 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 57.5155 estimate D2E/DX2 ! ! D7 D(2,1,4,16) 179.9069 estimate D2E/DX2 ! ! D8 D(13,1,4,5) 121.7844 estimate D2E/DX2 ! ! D9 D(13,1,4,8) -121.6282 estimate D2E/DX2 ! ! D10 D(13,1,4,16) 0.7631 estimate D2E/DX2 ! ! D11 D(1,2,3,6) 59.0852 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -57.5076 estimate D2E/DX2 ! ! D13 D(1,2,3,15) -179.8797 estimate D2E/DX2 ! ! D14 D(14,2,3,6) -121.7673 estimate D2E/DX2 ! ! D15 D(14,2,3,7) 121.6399 estimate D2E/DX2 ! ! D16 D(14,2,3,15) -0.7322 estimate D2E/DX2 ! ! D17 D(2,3,6,5) -55.9646 estimate D2E/DX2 ! ! D18 D(2,3,6,18) 47.365 estimate D2E/DX2 ! ! D19 D(2,3,6,21) -179.255 estimate D2E/DX2 ! ! D20 D(7,3,6,5) 59.3143 estimate D2E/DX2 ! ! D21 D(7,3,6,18) 162.644 estimate D2E/DX2 ! ! D22 D(7,3,6,21) -63.976 estimate D2E/DX2 ! ! D23 D(15,3,6,5) -178.72 estimate D2E/DX2 ! ! D24 D(15,3,6,18) -75.3903 estimate D2E/DX2 ! ! D25 D(15,3,6,21) 57.9897 estimate D2E/DX2 ! ! D26 D(2,3,7,8) 54.7245 estimate D2E/DX2 ! ! D27 D(2,3,7,11) 176.7264 estimate D2E/DX2 ! ! D28 D(2,3,7,12) -66.9508 estimate D2E/DX2 ! ! D29 D(6,3,7,8) -59.5004 estimate D2E/DX2 ! ! D30 D(6,3,7,11) 62.5015 estimate D2E/DX2 ! ! D31 D(6,3,7,12) 178.8243 estimate D2E/DX2 ! ! D32 D(15,3,7,8) 178.6374 estimate D2E/DX2 ! ! D33 D(15,3,7,11) -59.3607 estimate D2E/DX2 ! ! D34 D(15,3,7,12) 56.9621 estimate D2E/DX2 ! ! D35 D(1,4,5,6) 55.9433 estimate D2E/DX2 ! ! D36 D(1,4,5,17) -73.3117 estimate D2E/DX2 ! ! D37 D(1,4,5,20) 173.3354 estimate D2E/DX2 ! ! D38 D(8,4,5,6) -59.3428 estimate D2E/DX2 ! ! D39 D(8,4,5,17) 171.4022 estimate D2E/DX2 ! ! D40 D(8,4,5,20) 58.0493 estimate D2E/DX2 ! ! D41 D(16,4,5,6) 178.6871 estimate D2E/DX2 ! ! D42 D(16,4,5,17) 49.432 estimate D2E/DX2 ! ! D43 D(16,4,5,20) -63.9208 estimate D2E/DX2 ! ! D44 D(1,4,8,7) -54.7022 estimate D2E/DX2 ! ! D45 D(1,4,8,9) -176.6893 estimate D2E/DX2 ! ! D46 D(1,4,8,10) 66.9818 estimate D2E/DX2 ! ! D47 D(5,4,8,7) 59.5291 estimate D2E/DX2 ! ! D48 D(5,4,8,9) -62.458 estimate D2E/DX2 ! ! D49 D(5,4,8,10) -178.7869 estimate D2E/DX2 ! ! D50 D(16,4,8,7) -178.62 estimate D2E/DX2 ! ! D51 D(16,4,8,9) 59.3929 estimate D2E/DX2 ! ! D52 D(16,4,8,10) -56.9361 estimate D2E/DX2 ! ! D53 D(4,5,6,3) 0.0121 estimate D2E/DX2 ! ! D54 D(4,5,6,18) -123.0982 estimate D2E/DX2 ! ! D55 D(4,5,6,21) 123.6956 estimate D2E/DX2 ! ! D56 D(17,5,6,3) 117.3909 estimate D2E/DX2 ! ! D57 D(17,5,6,18) -5.7194 estimate D2E/DX2 ! ! D58 D(17,5,6,21) -118.9257 estimate D2E/DX2 ! ! D59 D(20,5,6,3) -117.607 estimate D2E/DX2 ! ! D60 D(20,5,6,18) 119.2827 estimate D2E/DX2 ! ! D61 D(20,5,6,21) 6.0764 estimate D2E/DX2 ! ! D62 D(4,5,17,19) 131.1021 estimate D2E/DX2 ! ! D63 D(6,5,17,19) 9.5871 estimate D2E/DX2 ! ! D64 D(20,5,17,19) -115.3605 estimate D2E/DX2 ! ! D65 D(3,6,18,19) -114.242 estimate D2E/DX2 ! ! D66 D(5,6,18,19) -0.6249 estimate D2E/DX2 ! ! D67 D(21,6,18,19) 112.2516 estimate D2E/DX2 ! ! D68 D(3,7,8,4) -0.0159 estimate D2E/DX2 ! ! D69 D(3,7,8,9) 120.9733 estimate D2E/DX2 ! ! D70 D(3,7,8,10) -121.0964 estimate D2E/DX2 ! ! D71 D(11,7,8,4) -121.0188 estimate D2E/DX2 ! ! D72 D(11,7,8,9) -0.0297 estimate D2E/DX2 ! ! D73 D(11,7,8,10) 117.9007 estimate D2E/DX2 ! ! D74 D(12,7,8,4) 121.0542 estimate D2E/DX2 ! ! D75 D(12,7,8,9) -117.9566 estimate D2E/DX2 ! ! D76 D(12,7,8,10) -0.0263 estimate D2E/DX2 ! ! D77 D(5,17,19,18) -8.141 estimate D2E/DX2 ! ! D78 D(5,17,19,22) 110.3244 estimate D2E/DX2 ! ! D79 D(5,17,19,23) -126.6064 estimate D2E/DX2 ! ! D80 D(6,18,19,17) 5.851 estimate D2E/DX2 ! ! D81 D(6,18,19,22) -112.6144 estimate D2E/DX2 ! ! D82 D(6,18,19,23) 124.3165 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 -2.014759 0.533760 0.963693 2 6 0 -2.035994 -0.804671 0.867837 3 6 0 -0.814654 -1.409275 0.199685 4 6 0 -0.773365 1.188576 0.385859 5 6 0 0.424596 0.588115 1.172359 6 6 0 0.399796 -0.965280 1.061184 7 6 0 -0.699420 -0.778054 -1.212077 8 6 0 -0.674705 0.761914 -1.101703 9 1 0 0.252840 1.173995 -1.538200 10 1 0 -1.511824 1.204216 -1.668663 11 1 0 0.215175 -1.153154 -1.705433 12 1 0 -1.549271 -1.107981 -1.834042 13 1 0 -2.786718 1.154651 1.389111 14 1 0 -2.828094 -1.455118 1.202357 15 1 0 -0.857851 -2.513439 0.131238 16 1 0 -0.781478 2.291983 0.476025 17 8 0 0.284343 1.251198 2.451566 18 8 0 0.363698 -1.096694 2.579481 19 6 0 0.380153 0.128103 3.441251 20 1 0 1.329563 0.934708 0.718699 21 1 0 1.321317 -1.334096 0.661593 22 1 0 1.295143 0.188695 3.992633 23 1 0 -0.461369 0.135291 4.102076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342027 0.000000 3 C 2.408184 1.517776 0.000000 4 C 1.517806 2.408228 2.604840 0.000000 5 C 2.448867 2.843780 2.543895 1.553785 0.000000 6 C 2.843713 2.448724 1.553770 2.543907 1.557565 7 C 2.860936 2.472485 1.550738 2.535055 2.969068 8 C 2.472582 2.861185 2.535203 1.550682 2.531804 9 H 3.436768 3.865603 3.291362 2.180667 2.778468 10 H 2.762563 3.277836 3.287416 2.183260 3.492951 11 H 3.865556 3.436702 2.180738 3.291567 3.370098 12 H 3.277090 2.762073 2.183228 3.286968 3.976348 13 H 1.078149 2.162003 3.446373 2.249723 3.268101 14 H 2.161969 1.078151 2.249755 3.446403 3.841314 15 H 3.364052 2.202382 1.107126 3.711722 3.514006 16 H 2.202305 3.364014 3.711708 1.107115 2.200605 17 O 2.830963 3.481200 3.654707 2.321597 1.447660 18 O 3.305482 2.962013 2.673883 3.365613 2.195969 19 C 3.469648 3.651068 3.781382 3.433749 2.315482 20 H 3.377169 3.791391 3.218897 2.144187 1.070000 21 H 3.835304 3.405050 2.186637 3.290532 2.181716 22 H 4.499889 4.674142 4.625064 4.276367 2.978479 23 H 3.524379 3.717966 4.211787 3.875180 3.094062 6 7 8 9 10 6 C 0.000000 7 C 2.532004 0.000000 8 C 2.969147 1.544116 0.000000 9 H 3.369701 2.196281 1.104844 0.000000 10 H 3.976565 2.190404 1.103559 1.769738 0.000000 11 H 2.779128 1.104800 2.196329 2.333454 2.922512 12 H 3.493073 1.103603 2.190363 2.922762 2.318406 13 H 3.841290 3.854652 3.289224 4.220004 3.313275 14 H 3.267896 3.289250 3.854998 4.890301 4.128848 15 H 2.200743 2.200263 3.504514 4.197359 4.181900 16 H 3.513912 3.504504 2.200395 2.525235 2.513230 17 O 2.619020 4.302085 3.712801 3.990636 4.494965 18 O 1.524401 3.950654 4.252508 4.703574 5.182518 19 C 2.619273 4.862105 4.706685 5.089698 5.554171 20 H 2.142829 3.283020 2.713082 2.512007 3.720969 21 H 1.070000 2.811263 3.389186 3.503035 4.460921 22 H 3.275164 5.657022 5.491917 5.713784 6.400049 23 H 3.346623 5.397322 5.245711 5.779421 5.962171 11 12 13 14 15 11 H 0.000000 12 H 1.769704 0.000000 13 H 4.890146 4.127892 0.000000 14 H 4.219943 3.312947 2.616769 0.000000 15 H 2.524900 2.513106 4.331011 2.479758 0.000000 16 H 4.197742 4.181587 2.479564 4.330931 4.818380 17 O 4.802742 5.224395 3.251084 4.309517 4.567386 18 O 4.287859 4.810277 4.051007 3.494635 3.081110 19 C 5.306335 5.751461 3.910775 4.220437 4.412095 20 H 3.387837 4.356231 4.176313 4.819887 4.125483 21 H 2.618989 3.810460 4.857890 4.186250 2.533949 22 H 5.952718 6.612277 4.936901 5.242981 5.181437 23 H 5.987066 6.161717 3.715713 4.066836 4.789626 16 17 18 19 20 16 H 0.000000 17 O 2.474261 0.000000 18 O 4.149589 2.352712 0.000000 19 C 3.850238 1.500000 1.497680 0.000000 20 H 2.521424 2.048287 2.919247 2.994041 0.000000 21 H 4.195787 3.311052 2.156777 3.278767 2.269538 22 H 4.593768 2.127327 2.125280 1.070000 3.358030 23 H 4.231080 2.127327 2.125280 1.070000 3.910722 21 22 23 21 H 0.000000 22 H 3.662705 0.000000 23 H 4.144151 1.760728 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545820 0.633153 1.455970 2 6 0 -0.748643 -0.693436 1.448159 3 6 0 -0.974204 -1.289571 0.070701 4 6 0 -0.580394 1.285284 0.085837 5 6 0 0.536662 0.589546 -0.740226 6 6 0 0.301279 -0.950105 -0.749119 7 6 0 -2.193318 -0.562812 -0.554098 8 6 0 -1.959775 0.963515 -0.545343 9 1 0 -1.996137 1.374177 -1.570387 10 1 0 -2.754681 1.473572 0.025453 11 1 0 -2.349584 -0.932317 -1.583481 12 1 0 -3.105142 -0.818157 0.012749 13 1 0 -0.381440 1.247712 2.326431 14 1 0 -0.776765 -1.338979 2.311231 15 1 0 -1.140964 -2.383858 0.092045 16 1 0 -0.412128 2.378998 0.120193 17 8 0 1.726232 1.163372 -0.147464 18 8 0 1.687637 -1.188979 -0.161965 19 6 0 2.590932 -0.030539 0.129789 20 1 0 0.470983 0.936927 -1.750134 21 1 0 0.235091 -1.320319 -1.750848 22 1 0 3.439477 -0.040815 -0.521951 23 1 0 2.900031 -0.042297 1.154104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0751059 1.1145220 1.0002709 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0777443671 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) = -0.667147700661E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9982 ********************************************************************** 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 -- -1.14507 -1.08880 -1.01208 -0.96276 -0.95584 Alpha occ. eigenvalues -- -0.95454 -0.86494 -0.79526 -0.77603 -0.75925 Alpha occ. eigenvalues -- -0.66301 -0.62827 -0.61646 -0.61050 -0.58494 Alpha occ. eigenvalues -- -0.57026 -0.56256 -0.51509 -0.51085 -0.50027 Alpha occ. eigenvalues -- -0.48664 -0.48568 -0.47382 -0.45701 -0.44049 Alpha occ. eigenvalues -- -0.41329 -0.40427 -0.37671 -0.36791 -0.35526 Alpha virt. eigenvalues -- 0.03077 0.04369 0.07612 0.10033 0.12005 Alpha virt. eigenvalues -- 0.12561 0.13475 0.13563 0.14283 0.14961 Alpha virt. eigenvalues -- 0.15553 0.16211 0.17403 0.18978 0.19591 Alpha virt. eigenvalues -- 0.19844 0.20027 0.20618 0.21081 0.21206 Alpha virt. eigenvalues -- 0.21432 0.22298 0.22682 0.22959 0.23216 Alpha virt. eigenvalues -- 0.23542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144189 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.160777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127639 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109970 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.926825 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.828816 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 4.262829 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.279442 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867161 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869195 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855281 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.854827 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854188 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859309 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856544 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.465966 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.557596 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.728656 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.883474 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.878097 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.890865 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.881354 Mulliken charges: 1 1 C -0.144189 2 C -0.160777 3 C -0.127639 4 C -0.109970 5 C 0.073175 6 C 0.171184 7 C -0.262829 8 C -0.279442 9 H 0.132839 10 H 0.142998 11 H 0.130805 12 H 0.144719 13 H 0.145173 14 H 0.145812 15 H 0.140691 16 H 0.143456 17 O -0.465966 18 O -0.557596 19 C 0.271344 20 H 0.116526 21 H 0.121903 22 H 0.109135 23 H 0.118646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000984 2 C -0.014964 3 C 0.013052 4 C 0.033486 5 C 0.189700 6 C 0.293087 7 C 0.012695 8 C -0.003604 17 O -0.465966 18 O -0.557596 19 C 0.499125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8441 Y= 0.0204 Z= -0.8485 Tot= 2.0301 N-N= 3.850777443671D+02 E-N=-6.940965906850D+02 KE=-3.751663093842D+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 -0.003329481 0.000390212 -0.003506843 2 6 -0.003710964 -0.000599953 -0.003052603 3 6 -0.005984261 -0.004544708 0.022294084 4 6 -0.013250162 -0.002108539 -0.004567669 5 6 -0.013500781 0.035715723 -0.041814443 6 6 -0.011087835 0.055002093 0.055542881 7 6 0.007759406 0.000900941 0.003128152 8 6 0.004101269 -0.000345618 0.000614964 9 1 -0.000811944 -0.000593400 -0.001210292 10 1 -0.000125674 0.000025435 0.000019681 11 1 -0.000613527 0.000856481 -0.001261512 12 1 -0.000361818 -0.000365336 0.000689655 13 1 0.000701426 -0.000091552 0.000950985 14 1 0.000778463 -0.000046842 0.000855486 15 1 -0.001069009 -0.000328451 0.001024783 16 1 -0.000723590 0.000278923 0.001427088 17 8 0.011982761 -0.054420209 0.024725203 18 8 -0.001110618 -0.022454536 0.006915947 19 6 -0.005119550 0.000276370 -0.063829970 20 1 0.022562424 0.011156108 -0.001006292 21 1 0.013013184 -0.014071891 0.007172004 22 1 0.014032071 -0.002224079 -0.003087504 23 1 -0.014131789 -0.002407171 -0.002023786 ------------------------------------------------------------------- Cartesian Forces: Max 0.063829970 RMS 0.017104631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039936609 RMS 0.008966087 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 --- 0.00310 0.00438 0.00595 0.01170 0.01609 Eigenvalues --- 0.01881 0.01906 0.02475 0.03091 0.03631 Eigenvalues --- 0.03987 0.04210 0.04420 0.04669 0.04938 Eigenvalues --- 0.05057 0.05154 0.05470 0.06629 0.06972 Eigenvalues --- 0.07508 0.07672 0.07850 0.07851 0.08342 Eigenvalues --- 0.08459 0.08638 0.09740 0.09806 0.10531 Eigenvalues --- 0.10923 0.11326 0.12087 0.15987 0.15998 Eigenvalues --- 0.16164 0.18596 0.20677 0.23485 0.24338 Eigenvalues --- 0.25782 0.25885 0.27101 0.27715 0.27818 Eigenvalues --- 0.29392 0.29771 0.30852 0.32040 0.32906 Eigenvalues --- 0.32907 0.33152 0.33157 0.33287 0.33292 Eigenvalues --- 0.36219 0.36219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37496 0.50720 RFO step: Lambda=-5.61146386D-02 EMin= 3.10498040D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.05351051 RMS(Int)= 0.00168219 Iteration 2 RMS(Cart)= 0.00228564 RMS(Int)= 0.00085706 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00085705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53606 -0.00082 0.00000 -0.00177 -0.00187 2.53420 R2 2.86824 0.00402 0.00000 0.00619 0.00598 2.87422 R3 2.03741 -0.00018 0.00000 -0.00033 -0.00033 2.03708 R4 2.86818 -0.00252 0.00000 -0.00410 -0.00397 2.86421 R5 2.03741 -0.00028 0.00000 -0.00051 -0.00051 2.03690 R6 2.93620 -0.00103 0.00000 -0.01373 -0.01396 2.92224 R7 2.93047 0.00380 0.00000 0.00622 0.00617 2.93664 R8 2.09217 0.00031 0.00000 0.00061 0.00061 2.09278 R9 2.93623 0.00575 0.00000 0.02211 0.02210 2.95833 R10 2.93036 -0.00509 0.00000 -0.00558 -0.00523 2.92514 R11 2.09214 0.00040 0.00000 0.00080 0.00080 2.09294 R12 2.94337 0.00425 0.00000 0.00762 0.00732 2.95069 R13 2.73568 -0.02101 0.00000 -0.02848 -0.02808 2.70760 R14 2.02201 0.02312 0.00000 0.04143 0.04143 2.06344 R15 2.88070 -0.03032 0.00000 -0.07691 -0.07730 2.80340 R16 2.02201 0.01338 0.00000 0.02397 0.02397 2.04598 R17 2.91796 -0.00151 0.00000 0.00175 0.00219 2.92015 R18 2.08777 -0.00024 0.00000 -0.00047 -0.00047 2.08730 R19 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 R20 2.08785 -0.00042 0.00000 -0.00084 -0.00084 2.08701 R21 2.08542 0.00010 0.00000 0.00019 0.00019 2.08561 R22 2.83459 -0.03064 0.00000 -0.05471 -0.05451 2.78008 R23 2.83021 -0.03994 0.00000 -0.08686 -0.08710 2.74310 R24 2.02201 0.01028 0.00000 0.01842 0.01842 2.04043 R25 2.02201 0.00985 0.00000 0.01765 0.01765 2.03965 A1 1.99985 0.00302 0.00000 0.00709 0.00691 2.00677 A2 2.20334 -0.00132 0.00000 -0.00301 -0.00295 2.20038 A3 2.07988 -0.00168 0.00000 -0.00391 -0.00385 2.07603 A4 1.99983 -0.00309 0.00000 -0.00557 -0.00543 1.99440 A5 2.20327 0.00165 0.00000 0.00337 0.00329 2.20656 A6 2.07997 0.00146 0.00000 0.00230 0.00222 2.08219 A7 1.84528 0.00955 0.00000 0.02692 0.02690 1.87218 A8 1.87383 -0.00211 0.00000 -0.00079 -0.00053 1.87330 A9 1.97480 -0.00085 0.00000 -0.00293 -0.00315 1.97165 A10 1.90749 -0.00430 0.00000 -0.01976 -0.02021 1.88728 A11 1.92812 -0.00328 0.00000 -0.00476 -0.00464 1.92348 A12 1.93111 0.00115 0.00000 0.00152 0.00166 1.93277 A13 1.84539 0.00156 0.00000 0.01763 0.01776 1.86315 A14 1.87396 0.00228 0.00000 0.00366 0.00381 1.87777 A15 1.97467 -0.00323 0.00000 -0.01348 -0.01363 1.96104 A16 1.90731 -0.00551 0.00000 -0.02869 -0.02905 1.87825 A17 1.92792 0.00194 0.00000 0.00399 0.00425 1.93217 A18 1.93138 0.00270 0.00000 0.01572 0.01587 1.94725 A19 1.91454 0.00478 0.00000 0.00495 0.00423 1.91876 A20 1.76764 0.01388 0.00000 0.05857 0.05775 1.82539 A21 1.88840 0.00282 0.00000 0.03487 0.03353 1.92192 A22 2.11571 -0.03087 0.00000 -0.12773 -0.12737 1.98834 A23 1.88205 0.00668 0.00000 0.03542 0.03430 1.91635 A24 1.88412 0.00553 0.00000 0.00871 0.00674 1.89086 A25 1.91453 -0.00703 0.00000 -0.00763 -0.00702 1.90752 A26 2.10493 -0.01293 0.00000 -0.06553 -0.06738 2.03755 A27 1.94722 0.00467 0.00000 0.01009 0.00772 1.95494 A28 1.58606 0.02704 0.00000 0.12156 0.12300 1.70906 A29 1.93554 0.00140 0.00000 0.02039 0.02150 1.95704 A30 1.94189 -0.00883 0.00000 -0.05172 -0.05686 1.88502 A31 1.91991 0.00633 0.00000 0.01200 0.01163 1.93155 A32 1.90694 -0.00071 0.00000 0.00622 0.00626 1.91321 A33 1.91151 -0.00276 0.00000 -0.00995 -0.00979 1.90172 A34 1.93615 -0.00144 0.00000 -0.00162 -0.00158 1.93457 A35 1.92918 -0.00258 0.00000 -0.00629 -0.00620 1.92298 A36 1.85910 0.00091 0.00000 -0.00087 -0.00092 1.85818 A37 1.91980 -0.00576 0.00000 -0.01161 -0.01151 1.90828 A38 1.90687 0.00304 0.00000 0.00964 0.00965 1.91652 A39 1.91166 0.00128 0.00000 0.00107 0.00098 1.91264 A40 1.93603 0.00236 0.00000 0.00255 0.00251 1.93854 A41 1.92928 0.00045 0.00000 0.00036 0.00036 1.92964 A42 1.85915 -0.00114 0.00000 -0.00147 -0.00147 1.85768 A43 1.80686 0.00426 0.00000 0.03673 0.03688 1.84375 A44 2.09710 -0.02573 0.00000 -0.09531 -0.09738 1.99972 A45 1.80489 0.02606 0.00000 0.06830 0.06803 1.87292 A46 1.93074 -0.00593 0.00000 -0.01637 -0.01558 1.91516 A47 1.93074 -0.00856 0.00000 -0.02171 -0.02129 1.90944 A48 1.93074 -0.01079 0.00000 -0.03639 -0.03670 1.89403 A49 1.93074 -0.01077 0.00000 -0.03453 -0.03366 1.89708 A50 1.93254 0.01029 0.00000 0.04028 0.03992 1.97246 D1 -0.00010 0.00310 0.00000 0.00351 0.00339 0.00329 D2 -3.12559 0.00205 0.00000 -0.00402 -0.00431 -3.12989 D3 3.12531 0.00457 0.00000 0.01603 0.01606 3.14138 D4 -0.00017 0.00352 0.00000 0.00850 0.00837 0.00820 D5 -1.03100 0.00559 0.00000 0.02553 0.02581 -1.00519 D6 1.00384 0.00109 0.00000 0.00294 0.00290 1.00673 D7 3.13997 0.00404 0.00000 0.01672 0.01681 -3.12641 D8 2.12554 0.00423 0.00000 0.01397 0.01410 2.13964 D9 -2.12281 -0.00026 0.00000 -0.00862 -0.00881 -2.13162 D10 0.01332 0.00268 0.00000 0.00516 0.00510 0.01842 D11 1.03123 0.00066 0.00000 -0.00330 -0.00380 1.02743 D12 -1.00370 0.00190 0.00000 0.00657 0.00649 -0.99721 D13 -3.13949 0.00249 0.00000 0.00709 0.00678 -3.13271 D14 -2.12524 0.00163 0.00000 0.00367 0.00332 -2.12192 D15 2.12302 0.00288 0.00000 0.01354 0.01360 2.13662 D16 -0.01278 0.00346 0.00000 0.01406 0.01390 0.00112 D17 -0.97677 -0.00288 0.00000 -0.00744 -0.00715 -0.98391 D18 0.82668 0.01997 0.00000 0.10813 0.10702 0.93370 D19 -3.12859 -0.00290 0.00000 -0.03500 -0.03506 3.11953 D20 1.03523 -0.00241 0.00000 -0.00378 -0.00377 1.03146 D21 2.83867 0.02044 0.00000 0.11178 0.11039 2.94907 D22 -1.11659 -0.00243 0.00000 -0.03135 -0.03169 -1.14828 D23 -3.11925 -0.00592 0.00000 -0.01798 -0.01762 -3.13688 D24 -1.31581 0.01693 0.00000 0.09759 0.09654 -1.21927 D25 1.01211 -0.00595 0.00000 -0.04554 -0.04554 0.96657 D26 0.95512 0.00143 0.00000 -0.00277 -0.00290 0.95222 D27 3.08446 0.00324 0.00000 0.00692 0.00685 3.09130 D28 -1.16851 0.00237 0.00000 0.00378 0.00373 -1.16478 D29 -1.03848 -0.00651 0.00000 -0.02400 -0.02394 -1.06242 D30 1.09086 -0.00470 0.00000 -0.01431 -0.01419 1.07666 D31 3.12107 -0.00557 0.00000 -0.01745 -0.01731 3.10377 D32 3.11781 -0.00031 0.00000 -0.00597 -0.00612 3.11169 D33 -1.03604 0.00150 0.00000 0.00372 0.00363 -1.03241 D34 0.99418 0.00063 0.00000 0.00058 0.00051 0.99469 D35 0.97640 -0.00839 0.00000 -0.03544 -0.03579 0.94060 D36 -1.27953 0.01722 0.00000 0.07799 0.07875 -1.20078 D37 3.02527 0.00389 0.00000 0.02977 0.02900 3.05427 D38 -1.03573 -0.00922 0.00000 -0.03518 -0.03526 -1.07099 D39 2.99153 0.01639 0.00000 0.07826 0.07928 3.07081 D40 1.01315 0.00306 0.00000 0.03003 0.02953 1.04268 D41 3.11868 -0.01022 0.00000 -0.03848 -0.03867 3.08001 D42 0.86275 0.01539 0.00000 0.07495 0.07587 0.93863 D43 -1.11563 0.00207 0.00000 0.02673 0.02612 -1.08951 D44 -0.95473 0.00182 0.00000 0.00127 0.00123 -0.95350 D45 -3.08381 0.00059 0.00000 -0.00072 -0.00070 -3.08451 D46 1.16905 -0.00049 0.00000 -0.00504 -0.00502 1.16403 D47 1.03898 0.00208 0.00000 0.00949 0.00941 1.04839 D48 -1.09010 0.00085 0.00000 0.00750 0.00749 -1.08261 D49 -3.12042 -0.00023 0.00000 0.00317 0.00316 -3.11726 D50 -3.11751 0.00261 0.00000 0.00566 0.00553 -3.11197 D51 1.03660 0.00138 0.00000 0.00367 0.00361 1.04021 D52 -0.99372 0.00030 0.00000 -0.00065 -0.00071 -0.99444 D53 0.00021 0.00325 0.00000 0.01996 0.01991 0.02012 D54 -2.14847 0.00731 0.00000 0.04025 0.03911 -2.10936 D55 2.15890 0.00524 0.00000 0.04142 0.03974 2.19863 D56 2.04886 0.00431 0.00000 0.01302 0.01331 2.06217 D57 -0.09982 0.00837 0.00000 0.03331 0.03252 -0.06731 D58 -2.07564 0.00629 0.00000 0.03447 0.03314 -2.04250 D59 -2.05263 -0.00658 0.00000 -0.04476 -0.04426 -2.09689 D60 2.08188 -0.00252 0.00000 -0.02446 -0.02505 2.05682 D61 0.10605 -0.00459 0.00000 -0.02330 -0.02443 0.08163 D62 2.28816 -0.01029 0.00000 -0.06019 -0.06168 2.22648 D63 0.16733 -0.00945 0.00000 -0.03817 -0.03629 0.13103 D64 -2.01342 0.00094 0.00000 0.00745 0.00628 -2.00714 D65 -1.99390 -0.00973 0.00000 -0.06559 -0.06226 -2.05615 D66 -0.01091 -0.00405 0.00000 -0.01345 -0.01479 -0.02569 D67 1.95916 0.00748 0.00000 0.05151 0.04728 2.00644 D68 -0.00028 -0.00014 0.00000 0.00456 0.00454 0.00427 D69 2.11138 0.00140 0.00000 0.01062 0.01060 2.12199 D70 -2.11353 0.00175 0.00000 0.01062 0.01058 -2.10295 D71 -2.11218 -0.00252 0.00000 -0.01016 -0.01014 -2.12232 D72 -0.00052 -0.00098 0.00000 -0.00411 -0.00408 -0.00460 D73 2.05775 -0.00063 0.00000 -0.00410 -0.00410 2.05366 D74 2.11279 -0.00112 0.00000 -0.00409 -0.00414 2.10865 D75 -2.05873 0.00042 0.00000 0.00196 0.00192 -2.05681 D76 -0.00046 0.00077 0.00000 0.00196 0.00190 0.00144 D77 -0.14209 -0.00039 0.00000 0.00294 0.00411 -0.13798 D78 1.92552 -0.00130 0.00000 -0.00933 -0.00881 1.91672 D79 -2.20970 0.00175 0.00000 0.01557 0.01648 -2.19322 D80 0.10212 0.00199 0.00000 0.00251 0.00288 0.10499 D81 -1.96549 -0.00047 0.00000 0.00088 0.00208 -1.96341 D82 2.16973 0.00139 0.00000 -0.00123 -0.00146 2.16827 Item Value Threshold Converged? Maximum Force 0.039937 0.000450 NO RMS Force 0.008966 0.000300 NO Maximum Displacement 0.226568 0.001800 NO RMS Displacement 0.053758 0.001200 NO Predicted change in Energy=-3.135868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038910 0.566326 0.945877 2 6 0 -2.045257 -0.773722 0.894712 3 6 0 -0.807746 -1.378925 0.262600 4 6 0 -0.800115 1.225624 0.359304 5 6 0 0.429148 0.651865 1.140608 6 6 0 0.408789 -0.908728 1.093418 7 6 0 -0.678023 -0.781054 -1.165912 8 6 0 -0.676831 0.763309 -1.112806 9 1 0 0.245926 1.175201 -1.558407 10 1 0 -1.516842 1.171994 -1.700531 11 1 0 0.243533 -1.158571 -1.643670 12 1 0 -1.519795 -1.140108 -1.782709 13 1 0 -2.818213 1.189646 1.353539 14 1 0 -2.830092 -1.423915 1.245582 15 1 0 -0.839581 -2.485220 0.223321 16 1 0 -0.833321 2.329872 0.437857 17 8 0 0.303259 1.194929 2.460515 18 8 0 0.355029 -1.156799 2.555034 19 6 0 0.377759 0.042718 3.372194 20 1 0 1.358434 1.023015 0.703603 21 1 0 1.338584 -1.317605 0.718573 22 1 0 1.309483 0.068801 3.917234 23 1 0 -0.488096 0.038788 4.016592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341040 0.000000 3 C 2.401382 1.515674 0.000000 4 C 1.520972 2.415455 2.606355 0.000000 5 C 2.477206 2.866259 2.534742 1.565479 0.000000 6 C 2.861605 2.465776 1.546383 2.560436 1.561439 7 C 2.850807 2.472965 1.554003 2.523479 2.932426 8 C 2.476336 2.874923 2.549127 1.547915 2.512665 9 H 3.444219 3.881445 3.309057 2.185031 2.755383 10 H 2.764573 3.286384 3.296042 2.181626 3.482740 11 H 3.858831 3.439484 2.188061 3.284128 3.326310 12 H 3.259843 2.752986 2.178838 3.271520 3.944024 13 H 1.077974 2.159351 3.439431 2.250004 3.298469 14 H 2.162603 1.077881 2.249035 3.453455 3.865556 15 H 3.357441 2.198555 1.107449 3.713544 3.506050 16 H 2.195819 3.363004 3.713024 1.107536 2.214360 17 O 2.859201 3.441344 3.562287 2.373492 1.432802 18 O 3.359984 2.943602 2.580047 3.439699 2.297250 19 C 3.464314 3.560266 3.618849 3.444439 2.313801 20 H 3.436453 3.853556 3.264374 2.195205 1.091924 21 H 3.874059 3.431795 2.195087 3.342324 2.209978 22 H 4.504246 4.593447 4.464853 4.295056 2.970623 23 H 3.480318 3.582047 4.025487 3.857680 3.080338 6 7 8 9 10 6 C 0.000000 7 C 2.510385 0.000000 8 C 2.973500 1.545277 0.000000 9 H 3.376605 2.198788 1.104398 0.000000 10 H 3.980403 2.191764 1.103659 1.768491 0.000000 11 H 2.753431 1.104554 2.196022 2.335331 2.921248 12 H 3.470602 1.103602 2.186860 2.920401 2.313564 13 H 3.858028 3.848598 3.293955 4.227125 3.319822 14 H 3.283127 3.295447 3.870721 4.907102 4.140405 15 H 2.191078 2.204597 3.516342 4.213260 4.187493 16 H 3.530032 3.503434 2.209788 2.546195 2.525982 17 O 2.511069 4.244809 3.730348 4.019380 4.541761 18 O 1.483493 3.879926 4.266685 4.729750 5.199713 19 C 2.469622 4.731563 4.663329 5.060704 5.531484 20 H 2.187558 3.301047 2.740272 2.525376 3.750902 21 H 1.082686 2.811740 3.427251 3.548609 4.494845 22 H 3.121017 5.523659 5.452438 5.686644 6.384702 23 H 3.201116 5.250387 5.183751 5.736798 5.918443 11 12 13 14 15 11 H 0.000000 12 H 1.768898 0.000000 13 H 4.885865 4.117000 0.000000 14 H 4.226743 3.311792 2.615817 0.000000 15 H 2.533532 2.509217 4.324005 2.476595 0.000000 16 H 4.202571 4.176472 2.465438 4.327867 4.819872 17 O 4.731476 5.175024 3.311950 4.260551 4.455852 18 O 4.200185 4.725596 4.125392 3.454130 2.937462 19 C 5.159458 5.618969 3.950272 4.118714 4.217557 20 H 3.392936 4.375506 4.230197 4.881081 4.167691 21 H 2.608567 3.802401 4.895759 4.203202 2.520516 22 H 5.793647 6.477316 4.986652 5.148010 4.978603 23 H 5.831597 6.007170 3.720991 3.911898 4.569799 16 17 18 19 20 16 H 0.000000 17 O 2.582838 0.000000 18 O 4.248704 2.354196 0.000000 19 C 3.912559 1.471155 1.451588 0.000000 20 H 2.565596 2.056621 3.030875 3.007338 0.000000 21 H 4.254417 3.227861 2.089457 3.132949 2.340752 22 H 4.670130 2.098257 2.066074 1.079749 3.352662 23 H 4.263284 2.093867 2.067956 1.079338 3.918453 21 22 23 21 H 0.000000 22 H 3.486316 0.000000 23 H 4.006681 1.800573 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613042 0.632000 1.469090 2 6 0 -0.707734 -0.705614 1.454682 3 6 0 -0.852001 -1.305099 0.070098 4 6 0 -0.672252 1.294861 0.101441 5 6 0 0.491812 0.682514 -0.747505 6 6 0 0.388184 -0.875483 -0.747625 7 6 0 -2.107893 -0.664221 -0.583306 8 6 0 -2.006480 0.877593 -0.563212 9 1 0 -2.061279 1.292456 -1.585260 10 1 0 -2.851281 1.314329 -0.003179 11 1 0 -2.219396 -1.037300 -1.616949 12 1 0 -3.006021 -0.993860 -0.033177 13 1 0 -0.505179 1.251281 2.344810 14 1 0 -0.697249 -1.357283 2.313196 15 1 0 -0.937361 -2.409167 0.083979 16 1 0 -0.574833 2.396410 0.162560 17 8 0 1.686668 1.185296 -0.137219 18 8 0 1.714845 -1.168685 -0.152012 19 6 0 2.521089 0.004231 0.133200 20 1 0 0.446055 1.056311 -1.772435 21 1 0 0.374116 -1.283232 -1.750497 22 1 0 3.375122 0.002287 -0.527468 23 1 0 2.795100 -0.009808 1.177083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0545445 1.1343819 1.0185234 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.0631240247 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 -0.001755 0.004259 -0.019983 Ang= -2.35 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) = -0.992951864199E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9974 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 -0.000278097 0.002030434 -0.002226306 2 6 -0.001153869 0.000010500 -0.002141872 3 6 -0.004638927 -0.004141156 0.011261998 4 6 -0.004900040 -0.004178624 0.002403600 5 6 -0.009854182 0.018019973 -0.030428388 6 6 -0.004422415 0.033403202 0.033798048 7 6 0.004637955 -0.000392525 0.000472494 8 6 0.002455791 -0.001330687 0.001303089 9 1 -0.000695331 -0.000630869 -0.000758759 10 1 -0.000105502 -0.000061490 -0.000167660 11 1 -0.000620901 0.000618296 -0.000593147 12 1 -0.000314547 -0.000396101 -0.000119939 13 1 0.000385096 0.000278465 0.000418436 14 1 0.000565330 -0.000019978 0.000640149 15 1 -0.001335871 -0.000457572 0.000594445 16 1 0.000567646 -0.000750112 0.000903223 17 8 0.007856285 -0.031500505 0.014761869 18 8 -0.001972337 -0.012966633 -0.009183160 19 6 -0.003212855 0.003244403 -0.026752782 20 1 0.008693181 0.006313674 0.001418001 21 1 0.008324688 -0.008376390 0.002749404 22 1 0.009617618 0.000718701 0.000542058 23 1 -0.009598717 0.000564995 0.001105198 ------------------------------------------------------------------- Cartesian Forces: Max 0.033798048 RMS 0.009786797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018647334 RMS 0.004448812 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= -3.26D-02 DEPred=-3.14D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 5.0454D-01 1.2634D+00 Trust test= 1.04D+00 RLast= 4.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00441 0.00587 0.01171 0.01600 Eigenvalues --- 0.01877 0.01912 0.02672 0.03065 0.03627 Eigenvalues --- 0.04103 0.04351 0.04494 0.04759 0.04930 Eigenvalues --- 0.05016 0.05098 0.05475 0.06506 0.06836 Eigenvalues --- 0.07291 0.07626 0.07743 0.07961 0.08253 Eigenvalues --- 0.08334 0.08741 0.09529 0.09698 0.10201 Eigenvalues --- 0.11540 0.11740 0.12166 0.15986 0.16000 Eigenvalues --- 0.16100 0.18386 0.20778 0.23645 0.24724 Eigenvalues --- 0.25779 0.25887 0.27023 0.27709 0.27816 Eigenvalues --- 0.28513 0.29918 0.30183 0.32469 0.32906 Eigenvalues --- 0.32926 0.33153 0.33159 0.33290 0.33292 Eigenvalues --- 0.36218 0.36219 0.36410 0.37230 0.37230 Eigenvalues --- 0.37308 0.38447 0.50780 RFO step: Lambda=-4.46328280D-03 EMin= 3.09303137D-03 Quartic linear search produced a step of 0.84403. Iteration 1 RMS(Cart)= 0.05665303 RMS(Int)= 0.00295800 Iteration 2 RMS(Cart)= 0.00385633 RMS(Int)= 0.00183610 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00183609 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00183609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 -0.00009 -0.00158 0.00169 0.00014 2.53434 R2 2.87422 -0.00018 0.00505 -0.01702 -0.01215 2.86207 R3 2.03708 0.00004 -0.00028 0.00060 0.00033 2.03740 R4 2.86421 -0.00183 -0.00335 0.00250 -0.00064 2.86357 R5 2.03690 -0.00019 -0.00043 -0.00034 -0.00077 2.03613 R6 2.92224 0.00074 -0.01178 0.01196 -0.00047 2.92177 R7 2.93664 0.00191 0.00521 -0.00273 0.00242 2.93906 R8 2.09278 0.00047 0.00051 0.00186 0.00238 2.09515 R9 2.95833 -0.00248 0.01865 -0.03946 -0.02073 2.93759 R10 2.92514 -0.00157 -0.00441 0.00950 0.00569 2.93083 R11 2.09294 -0.00070 0.00067 -0.00484 -0.00417 2.08877 R12 2.95069 -0.00070 0.00618 -0.01924 -0.01344 2.93725 R13 2.70760 -0.00547 -0.02370 0.01934 -0.00383 2.70377 R14 2.06344 0.00898 0.03497 -0.00611 0.02886 2.09230 R15 2.80340 -0.01865 -0.06525 -0.03230 -0.09783 2.70556 R16 2.04598 0.00936 0.02023 0.01680 0.03703 2.08301 R17 2.92015 -0.00071 0.00185 0.00080 0.00345 2.92360 R18 2.08730 -0.00047 -0.00039 -0.00201 -0.00241 2.08490 R19 2.08551 0.00044 0.00000 0.00238 0.00238 2.08788 R20 2.08701 -0.00051 -0.00071 -0.00176 -0.00247 2.08454 R21 2.08561 0.00015 0.00016 0.00057 0.00073 2.08634 R22 2.78008 -0.01641 -0.04601 -0.01485 -0.06100 2.71908 R23 2.74310 -0.01277 -0.07352 0.02630 -0.04781 2.69529 R24 2.04043 0.00859 0.01555 0.01972 0.03527 2.07570 R25 2.03965 0.00836 0.01489 0.01953 0.03442 2.07407 A1 2.00677 0.00153 0.00584 -0.00489 0.00073 2.00750 A2 2.20038 -0.00041 -0.00249 0.00540 0.00297 2.20335 A3 2.07603 -0.00111 -0.00325 -0.00051 -0.00371 2.07232 A4 1.99440 -0.00168 -0.00458 0.00699 0.00253 1.99693 A5 2.20656 0.00096 0.00278 -0.00268 -0.00004 2.20652 A6 2.08219 0.00072 0.00187 -0.00424 -0.00249 2.07970 A7 1.87218 0.00378 0.02271 -0.00430 0.01800 1.89017 A8 1.87330 -0.00013 -0.00045 0.00086 0.00093 1.87423 A9 1.97165 -0.00046 -0.00266 -0.00372 -0.00678 1.96487 A10 1.88728 -0.00308 -0.01706 -0.01254 -0.03027 1.85701 A11 1.92348 -0.00032 -0.00391 0.01395 0.01047 1.93395 A12 1.93277 0.00017 0.00140 0.00464 0.00637 1.93914 A13 1.86315 0.00159 0.01499 0.00473 0.02003 1.88318 A14 1.87777 0.00103 0.00322 0.00013 0.00355 1.88132 A15 1.96104 -0.00198 -0.01150 0.00338 -0.00834 1.95270 A16 1.87825 -0.00308 -0.02452 -0.00211 -0.02732 1.85094 A17 1.93217 0.00028 0.00359 -0.01428 -0.01018 1.92199 A18 1.94725 0.00209 0.01340 0.00814 0.02167 1.96892 A19 1.91876 0.00287 0.00357 0.00082 0.00340 1.92216 A20 1.82539 0.00746 0.04874 0.02816 0.07493 1.90032 A21 1.92192 0.00101 0.02830 -0.00546 0.02037 1.94229 A22 1.98834 -0.01682 -0.10750 -0.02732 -0.13346 1.85488 A23 1.91635 0.00337 0.02895 0.01264 0.03965 1.95600 A24 1.89086 0.00248 0.00569 -0.00854 -0.00590 1.88496 A25 1.90752 -0.00291 -0.00592 0.01033 0.00539 1.91290 A26 2.03755 -0.00824 -0.05687 -0.05143 -0.11072 1.92683 A27 1.95494 0.00175 0.00652 0.00722 0.00876 1.96370 A28 1.70906 0.01428 0.10382 0.01909 0.12584 1.83490 A29 1.95704 0.00140 0.01815 0.00736 0.02706 1.98410 A30 1.88502 -0.00484 -0.04800 0.00912 -0.04977 1.83526 A31 1.93155 0.00178 0.00982 -0.01447 -0.00523 1.92632 A32 1.91321 0.00026 0.00529 0.00259 0.00802 1.92123 A33 1.90172 -0.00099 -0.00826 0.00752 -0.00055 1.90117 A34 1.93457 -0.00061 -0.00133 -0.00079 -0.00204 1.93253 A35 1.92298 -0.00067 -0.00523 0.00568 0.00065 1.92363 A36 1.85818 0.00014 -0.00078 0.00029 -0.00057 1.85760 A37 1.90828 -0.00205 -0.00972 0.01374 0.00416 1.91245 A38 1.91652 0.00137 0.00814 0.00310 0.01119 1.92771 A39 1.91264 0.00058 0.00083 -0.00164 -0.00087 1.91178 A40 1.93854 0.00085 0.00212 -0.00528 -0.00333 1.93521 A41 1.92964 -0.00017 0.00030 -0.00613 -0.00581 1.92384 A42 1.85768 -0.00048 -0.00124 -0.00431 -0.00557 1.85211 A43 1.84375 0.00538 0.03113 0.03305 0.06280 1.90655 A44 1.99972 -0.01034 -0.08219 0.01199 -0.07422 1.92550 A45 1.87292 0.00792 0.05742 -0.03010 0.02533 1.89824 A46 1.91516 -0.00291 -0.01315 -0.01681 -0.02835 1.88681 A47 1.90944 -0.00430 -0.01797 -0.01492 -0.03268 1.87676 A48 1.89403 -0.00295 -0.03098 0.02849 -0.00320 1.89083 A49 1.89708 -0.00209 -0.02841 0.02808 0.00200 1.89908 A50 1.97246 0.00462 0.03370 0.00418 0.03726 2.00972 D1 0.00329 0.00083 0.00286 0.00079 0.00345 0.00673 D2 -3.12989 0.00005 -0.00363 -0.00987 -0.01403 3.13926 D3 3.14138 0.00203 0.01356 -0.00006 0.01358 -3.12823 D4 0.00820 0.00125 0.00707 -0.01073 -0.00390 0.00430 D5 -1.00519 0.00281 0.02178 -0.01006 0.01226 -0.99293 D6 1.00673 0.00053 0.00244 -0.01010 -0.00774 0.99899 D7 -3.12641 0.00260 0.01419 0.00244 0.01666 -3.10975 D8 2.13964 0.00169 0.01190 -0.00929 0.00293 2.14257 D9 -2.13162 -0.00058 -0.00744 -0.00933 -0.01707 -2.14870 D10 0.01842 0.00149 0.00430 0.00321 0.00733 0.02575 D11 1.02743 -0.00099 -0.00320 -0.02518 -0.02929 0.99814 D12 -0.99721 0.00076 0.00547 -0.00891 -0.00354 -1.00075 D13 -3.13271 0.00093 0.00573 -0.01298 -0.00788 -3.14058 D14 -2.12192 -0.00027 0.00280 -0.01533 -0.01318 -2.13510 D15 2.13662 0.00148 0.01148 0.00093 0.01258 2.14920 D16 0.00112 0.00165 0.01173 -0.00314 0.00824 0.00936 D17 -0.98391 -0.00060 -0.00603 0.03327 0.02794 -0.95597 D18 0.93370 0.01075 0.09033 0.03545 0.12349 1.05719 D19 3.11953 -0.00150 -0.02959 0.01104 -0.01804 3.10149 D20 1.03146 -0.00037 -0.00318 0.02580 0.02276 1.05421 D21 2.94907 0.01098 0.09318 0.02798 0.11831 3.06737 D22 -1.14828 -0.00127 -0.02675 0.00357 -0.02323 -1.17151 D23 -3.13688 -0.00228 -0.01488 0.03205 0.01780 -3.11908 D24 -1.21927 0.00907 0.08148 0.03423 0.11335 -1.10592 D25 0.96657 -0.00318 -0.03844 0.00982 -0.02819 0.93838 D26 0.95222 0.00048 -0.00245 0.00246 -0.00020 0.95202 D27 3.09130 0.00107 0.00578 -0.00639 -0.00084 3.09046 D28 -1.16478 0.00083 0.00315 -0.00035 0.00264 -1.16213 D29 -1.06242 -0.00232 -0.02021 0.01333 -0.00651 -1.06893 D30 1.07666 -0.00173 -0.01198 0.00447 -0.00715 1.06951 D31 3.10377 -0.00197 -0.01461 0.01052 -0.00367 3.10010 D32 3.11169 -0.00007 -0.00517 0.00134 -0.00399 3.10770 D33 -1.03241 0.00052 0.00306 -0.00752 -0.00463 -1.03705 D34 0.99469 0.00028 0.00043 -0.00147 -0.00115 0.99355 D35 0.94060 -0.00393 -0.03021 0.02389 -0.00693 0.93368 D36 -1.20078 0.01013 0.06647 0.03922 0.10711 -1.09367 D37 3.05427 0.00277 0.02447 0.03663 0.05953 3.11380 D38 -1.07099 -0.00442 -0.02976 0.02242 -0.00735 -1.07833 D39 3.07081 0.00964 0.06691 0.03776 0.10669 -3.10568 D40 1.04268 0.00228 0.02492 0.03517 0.05911 1.10179 D41 3.08001 -0.00518 -0.03263 0.02251 -0.01052 3.06949 D42 0.93863 0.00888 0.06404 0.03784 0.10352 1.04214 D43 -1.08951 0.00152 0.02205 0.03525 0.05593 -1.03357 D44 -0.95350 0.00071 0.00104 0.00516 0.00616 -0.94734 D45 -3.08451 0.00011 -0.00059 0.00085 0.00032 -3.08419 D46 1.16403 -0.00044 -0.00424 0.00523 0.00108 1.16512 D47 1.04839 0.00154 0.00795 0.00967 0.01755 1.06594 D48 -1.08261 0.00094 0.00632 0.00537 0.01170 -1.07091 D49 -3.11726 0.00039 0.00267 0.00975 0.01246 -3.10479 D50 -3.11197 0.00114 0.00467 -0.00441 -0.00004 -3.11202 D51 1.04021 0.00054 0.00304 -0.00871 -0.00589 1.03432 D52 -0.99444 0.00000 -0.00060 -0.00433 -0.00513 -0.99956 D53 0.02012 0.00142 0.01680 -0.02582 -0.00896 0.01116 D54 -2.10936 0.00468 0.03301 0.01863 0.04953 -2.05982 D55 2.19863 0.00252 0.03354 -0.00363 0.02679 2.22542 D56 2.06217 0.00216 0.01123 -0.00696 0.00463 2.06680 D57 -0.06731 0.00542 0.02745 0.03749 0.06312 -0.00418 D58 -2.04250 0.00326 0.02797 0.01522 0.04038 -2.00212 D59 -2.09689 -0.00385 -0.03736 -0.02769 -0.06420 -2.16109 D60 2.05682 -0.00059 -0.02114 0.01676 -0.00571 2.05111 D61 0.08163 -0.00275 -0.02062 -0.00551 -0.02845 0.05317 D62 2.22648 -0.00622 -0.05206 -0.04331 -0.09850 2.12798 D63 0.13103 -0.00531 -0.03063 -0.04776 -0.07314 0.05790 D64 -2.00714 -0.00011 0.00530 -0.03925 -0.03683 -2.04397 D65 -2.05615 -0.00532 -0.05255 -0.01299 -0.05734 -2.11349 D66 -0.02569 -0.00310 -0.01248 -0.00946 -0.02620 -0.05189 D67 2.00644 0.00307 0.03991 0.00977 0.04102 2.04746 D68 0.00427 0.00007 0.00384 -0.00917 -0.00529 -0.00102 D69 2.12199 0.00096 0.00895 0.00043 0.00937 2.13135 D70 -2.10295 0.00078 0.00893 -0.01213 -0.00322 -2.10617 D71 -2.12232 -0.00107 -0.00856 -0.00204 -0.01050 -2.13281 D72 -0.00460 -0.00018 -0.00344 0.00757 0.00416 -0.00044 D73 2.05366 -0.00035 -0.00346 -0.00500 -0.00843 2.04522 D74 2.10865 -0.00045 -0.00350 -0.00544 -0.00894 2.09971 D75 -2.05681 0.00044 0.00162 0.00416 0.00571 -2.05110 D76 0.00144 0.00027 0.00160 -0.00841 -0.00687 -0.00544 D77 -0.13798 0.00098 0.00347 0.03950 0.04622 -0.09175 D78 1.91672 0.00039 -0.00743 0.04725 0.04103 1.95775 D79 -2.19322 0.00133 0.01391 0.03106 0.04772 -2.14550 D80 0.10499 0.00112 0.00243 -0.01904 -0.01516 0.08984 D81 -1.96341 0.00178 0.00176 0.00214 0.00631 -1.95710 D82 2.16827 -0.00073 -0.00123 -0.03826 -0.03890 2.12937 Item Value Threshold Converged? Maximum Force 0.018647 0.000450 NO RMS Force 0.004449 0.000300 NO Maximum Displacement 0.227932 0.001800 NO RMS Displacement 0.056537 0.001200 NO Predicted change in Energy=-1.340887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047023 0.604915 0.941322 2 6 0 -2.042100 -0.736117 0.927203 3 6 0 -0.797728 -1.351566 0.319750 4 6 0 -0.818027 1.256353 0.342130 5 6 0 0.426109 0.722697 1.106218 6 6 0 0.431558 -0.831609 1.100158 7 6 0 -0.664939 -0.798534 -1.127812 8 6 0 -0.675919 0.748486 -1.116381 9 1 0 0.241698 1.151572 -1.577155 10 1 0 -1.516161 1.128752 -1.723261 11 1 0 0.259130 -1.178986 -1.595337 12 1 0 -1.503749 -1.181804 -1.736267 13 1 0 -2.826974 1.235334 1.337111 14 1 0 -2.816728 -1.382738 1.305064 15 1 0 -0.826108 -2.459908 0.322634 16 1 0 -0.861773 2.358748 0.409676 17 8 0 0.331662 1.118039 2.478040 18 8 0 0.345010 -1.211039 2.477973 19 6 0 0.357611 -0.054157 3.312096 20 1 0 1.362903 1.143631 0.692558 21 1 0 1.376599 -1.269618 0.739505 22 1 0 1.297607 -0.048062 3.880327 23 1 0 -0.555534 -0.046946 3.920976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341116 0.000000 3 C 2.403104 1.515334 0.000000 4 C 1.514541 2.410519 2.608094 0.000000 5 C 2.481420 2.872671 2.533551 1.554507 0.000000 6 C 2.869180 2.481535 1.546136 2.548657 1.554328 7 C 2.856772 2.474582 1.555286 2.531151 2.914691 8 C 2.476829 2.871712 2.547063 1.550927 2.480942 9 H 3.446710 3.879551 3.308226 2.194915 2.723680 10 H 2.766988 3.283186 3.292722 2.183921 3.455900 11 H 3.864619 3.443109 2.194149 3.293162 3.307972 12 H 3.264505 2.753639 2.180479 3.276363 3.928256 13 H 1.078147 2.161174 3.441645 2.241941 3.301311 14 H 2.162295 1.077472 2.246815 3.447731 3.871484 15 H 3.356568 2.194446 1.108708 3.716320 3.508707 16 H 2.182520 3.352491 3.711956 1.105329 2.195557 17 O 2.878010 3.387881 3.468817 2.429615 1.430773 18 O 3.373545 2.885954 2.446125 3.464463 2.372261 19 C 3.440525 3.451289 3.460089 3.452573 2.339678 20 H 3.461169 3.896480 3.321645 2.211778 1.107196 21 H 3.908426 3.465163 2.215989 3.369691 2.237684 22 H 4.500075 4.510876 4.332120 4.323915 3.008199 23 H 3.395262 3.412845 3.837906 3.817804 3.078772 6 7 8 9 10 6 C 0.000000 7 C 2.483395 0.000000 8 C 2.938750 1.547102 0.000000 9 H 3.337224 2.197002 1.103093 0.000000 10 H 3.950737 2.189422 1.104044 1.764069 0.000000 11 H 2.723251 1.103280 2.195191 2.330694 2.914391 12 H 3.451573 1.104859 2.189882 2.918313 2.310626 13 H 3.866062 3.858350 3.299043 4.232814 3.330986 14 H 3.301074 3.300057 3.871508 4.907534 4.143647 15 H 2.199460 2.211319 3.519533 4.218080 4.188118 16 H 3.511103 3.517249 2.226282 2.573406 2.547653 17 O 2.389491 4.203408 3.751220 4.056332 4.589717 18 O 1.431723 3.767206 4.219172 4.694323 5.156447 19 C 2.345755 4.616545 4.617773 5.037062 5.501374 20 H 2.221512 3.346326 2.754123 2.531553 3.758379 21 H 1.102282 2.806541 3.424892 3.537948 4.492823 22 H 3.015514 5.431045 5.431057 5.686666 6.379842 23 H 3.089832 5.105597 5.101193 5.683438 5.844868 11 12 13 14 15 11 H 0.000000 12 H 1.768505 0.000000 13 H 4.894102 4.127849 0.000000 14 H 4.232581 3.318732 2.618289 0.000000 15 H 2.548943 2.516310 4.322897 2.467394 0.000000 16 H 4.218063 4.189596 2.446265 4.315355 4.819573 17 O 4.676963 5.139883 3.360426 4.188331 4.334502 18 O 4.074341 4.602019 4.165068 3.376652 2.752576 19 C 5.035656 5.497473 3.962945 3.983684 4.015683 20 H 3.441994 4.418657 4.240156 4.922095 4.232505 21 H 2.590065 3.799153 4.929700 4.232806 2.538206 22 H 5.686854 6.378016 5.012706 5.033993 4.794199 23 H 5.689894 5.847342 3.671517 3.706796 4.340929 16 17 18 19 20 16 H 0.000000 17 O 2.691055 0.000000 18 O 4.298552 2.329116 0.000000 19 C 3.966491 1.438876 1.426287 0.000000 20 H 2.550630 2.062052 3.125425 3.050784 0.000000 21 H 4.275995 3.132938 2.022344 3.022235 2.413744 22 H 4.743529 2.063794 2.055858 1.098415 3.403860 23 H 4.267361 2.055813 2.061152 1.097552 3.939613 21 22 23 21 H 0.000000 22 H 3.370935 0.000000 23 H 3.917884 1.853586 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648799 0.656188 1.471176 2 6 0 -0.654264 -0.684909 1.466829 3 6 0 -0.742650 -1.306463 0.087664 4 6 0 -0.740783 1.301579 0.104119 5 6 0 0.439789 0.769403 -0.755841 6 6 0 0.442894 -0.784922 -0.756739 7 6 0 -2.034491 -0.761738 -0.585639 8 6 0 -2.034688 0.785342 -0.577558 9 1 0 -2.115407 1.183841 -1.602983 10 1 0 -2.916165 1.164107 -0.031253 11 1 0 -2.115661 -1.146815 -1.616344 12 1 0 -2.913615 -1.146508 -0.038092 13 1 0 -0.580519 1.290512 2.340297 14 1 0 -0.595097 -1.327714 2.329528 15 1 0 -0.745985 -2.414705 0.119614 16 1 0 -0.699549 2.404425 0.165616 17 8 0 1.671991 1.172532 -0.150634 18 8 0 1.686949 -1.156535 -0.153363 19 6 0 2.458773 0.004911 0.146016 20 1 0 0.409861 1.185967 -1.781249 21 1 0 0.468824 -1.227010 -1.766150 22 1 0 3.340598 0.012066 -0.508849 23 1 0 2.676505 0.017511 1.221681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0501055 1.1592764 1.0437815 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 387.6687194921 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.003234 0.001026 -0.014650 Ang= 1.72 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) = -0.111213964857 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 -0.002005806 0.000204884 -0.000446175 2 6 0.000431967 0.000106548 -0.000431451 3 6 -0.003507687 -0.001790556 -0.002157341 4 6 -0.000715987 -0.001470268 0.001809979 5 6 0.000862023 0.001727078 -0.010950291 6 6 0.001159503 0.002630935 -0.004408104 7 6 0.000592226 -0.000288828 -0.000639277 8 6 -0.000214774 -0.000667999 -0.000110486 9 1 -0.000138953 -0.000094622 0.000012322 10 1 -0.000225650 0.000176750 0.000121967 11 1 -0.000374848 0.000105368 -0.000254451 12 1 0.000298026 0.000122941 -0.000138531 13 1 -0.000207546 -0.000067961 0.000107650 14 1 0.000054065 -0.000117892 0.000191821 15 1 -0.000323485 0.000654296 0.000775005 16 1 0.000155129 0.000882998 -0.001388885 17 8 0.003792089 0.001333265 0.003854446 18 8 -0.000074109 -0.008904054 0.004796540 19 6 -0.001797442 0.005249522 0.006292682 20 1 0.000455524 0.002373453 0.003350035 21 1 0.001981855 -0.001332489 -0.001780779 22 1 0.001335566 -0.000061728 0.000778702 23 1 -0.001531686 -0.000771639 0.000614622 ------------------------------------------------------------------- Cartesian Forces: Max 0.010950291 RMS 0.002476652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009867357 RMS 0.001364184 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.19D-02 DEPred=-1.34D-02 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 8.4853D-01 1.4448D+00 Trust test= 8.89D-01 RLast= 4.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00439 0.00577 0.01173 0.01594 Eigenvalues --- 0.01876 0.01913 0.02719 0.03043 0.03604 Eigenvalues --- 0.04041 0.04360 0.04530 0.04859 0.04911 Eigenvalues --- 0.04932 0.05040 0.05433 0.06646 0.06707 Eigenvalues --- 0.07517 0.07594 0.07797 0.07918 0.08225 Eigenvalues --- 0.08482 0.08800 0.09414 0.09693 0.10451 Eigenvalues --- 0.11655 0.11868 0.12233 0.15999 0.16000 Eigenvalues --- 0.16518 0.18497 0.20792 0.23634 0.24752 Eigenvalues --- 0.25763 0.25904 0.27160 0.27703 0.27815 Eigenvalues --- 0.29746 0.29902 0.31326 0.32720 0.32911 Eigenvalues --- 0.32932 0.33153 0.33164 0.33290 0.33293 Eigenvalues --- 0.36159 0.36219 0.36220 0.37230 0.37235 Eigenvalues --- 0.37364 0.39754 0.50826 RFO step: Lambda=-1.64503142D-03 EMin= 3.06322337D-03 Quartic linear search produced a step of 0.00190. Iteration 1 RMS(Cart)= 0.02549499 RMS(Int)= 0.00060275 Iteration 2 RMS(Cart)= 0.00074217 RMS(Int)= 0.00019017 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00019017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53434 0.00011 0.00000 0.00009 0.00008 2.53442 R2 2.86207 0.00138 -0.00002 0.00232 0.00231 2.86438 R3 2.03740 0.00015 0.00000 0.00042 0.00042 2.03783 R4 2.86357 -0.00019 0.00000 0.00097 0.00094 2.86450 R5 2.03613 0.00010 0.00000 0.00025 0.00024 2.03637 R6 2.92177 0.00374 0.00000 0.01522 0.01517 2.93695 R7 2.93906 0.00071 0.00000 0.00027 0.00031 2.93938 R8 2.09515 -0.00064 0.00000 -0.00186 -0.00186 2.09330 R9 2.93759 0.00239 -0.00004 0.00720 0.00716 2.94475 R10 2.93083 0.00046 0.00001 0.00344 0.00348 2.93431 R11 2.08877 0.00079 -0.00001 0.00224 0.00223 2.09100 R12 2.93725 0.00292 -0.00003 0.01200 0.01194 2.94919 R13 2.70377 0.00658 -0.00001 0.01785 0.01787 2.72164 R14 2.09230 0.00004 0.00005 0.00104 0.00109 2.09339 R15 2.70556 0.00987 -0.00019 0.02838 0.02818 2.73375 R16 2.08301 0.00281 0.00007 0.00875 0.00882 2.09183 R17 2.92360 0.00010 0.00001 -0.00065 -0.00055 2.92305 R18 2.08490 -0.00024 0.00000 -0.00081 -0.00081 2.08408 R19 2.08788 -0.00019 0.00000 -0.00049 -0.00049 2.08739 R20 2.08454 -0.00016 0.00000 -0.00055 -0.00055 2.08399 R21 2.08634 0.00017 0.00000 0.00052 0.00052 2.08686 R22 2.71908 0.00282 -0.00012 0.00701 0.00688 2.72596 R23 2.69529 0.00728 -0.00009 0.01967 0.01953 2.71483 R24 2.07570 0.00155 0.00007 0.00531 0.00538 2.08108 R25 2.07407 0.00161 0.00007 0.00546 0.00552 2.07960 A1 2.00750 -0.00018 0.00000 -0.00390 -0.00389 2.00360 A2 2.20335 -0.00010 0.00001 0.00085 0.00083 2.20418 A3 2.07232 0.00028 -0.00001 0.00301 0.00298 2.07530 A4 1.99693 0.00050 0.00000 0.00353 0.00351 2.00045 A5 2.20652 -0.00018 0.00000 -0.00128 -0.00127 2.20525 A6 2.07970 -0.00032 0.00000 -0.00224 -0.00223 2.07746 A7 1.89017 0.00044 0.00003 0.00477 0.00481 1.89499 A8 1.87423 -0.00021 0.00000 0.00110 0.00110 1.87533 A9 1.96487 -0.00023 -0.00001 -0.00579 -0.00582 1.95904 A10 1.85701 -0.00007 -0.00006 -0.00338 -0.00352 1.85349 A11 1.93395 -0.00025 0.00002 -0.00182 -0.00175 1.93220 A12 1.93914 0.00033 0.00001 0.00535 0.00541 1.94455 A13 1.88318 0.00125 0.00004 0.00804 0.00809 1.89127 A14 1.88132 -0.00094 0.00001 -0.00538 -0.00539 1.87593 A15 1.95270 0.00010 -0.00002 0.00359 0.00346 1.95616 A16 1.85094 0.00017 -0.00005 0.00256 0.00246 1.85340 A17 1.92199 -0.00042 -0.00002 0.00288 0.00286 1.92485 A18 1.96892 -0.00010 0.00004 -0.01107 -0.01099 1.95793 A19 1.92216 -0.00109 0.00001 -0.00595 -0.00594 1.91622 A20 1.90032 0.00133 0.00014 0.00998 0.01006 1.91038 A21 1.94229 0.00074 0.00004 0.01480 0.01469 1.95698 A22 1.85488 -0.00079 -0.00025 -0.01347 -0.01388 1.84100 A23 1.95600 0.00126 0.00008 0.02297 0.02281 1.97881 A24 1.88496 -0.00151 -0.00001 -0.03039 -0.03007 1.85489 A25 1.91290 -0.00021 0.00001 -0.00091 -0.00090 1.91200 A26 1.92683 0.00019 -0.00021 -0.00939 -0.00915 1.91767 A27 1.96370 -0.00046 0.00002 -0.00469 -0.00470 1.95900 A28 1.83490 0.00018 0.00024 0.01000 0.00987 1.84478 A29 1.98410 0.00036 0.00005 0.00313 0.00322 1.98732 A30 1.83526 -0.00001 -0.00009 0.00245 0.00217 1.83743 A31 1.92632 -0.00032 -0.00001 -0.00515 -0.00517 1.92115 A32 1.92123 0.00046 0.00002 0.00438 0.00440 1.92562 A33 1.90117 0.00004 0.00000 0.00236 0.00235 1.90352 A34 1.93253 0.00010 0.00000 0.00095 0.00094 1.93347 A35 1.92363 -0.00008 0.00000 -0.00037 -0.00035 1.92328 A36 1.85760 -0.00020 0.00000 -0.00196 -0.00197 1.85563 A37 1.91245 0.00066 0.00001 0.00507 0.00506 1.91751 A38 1.92771 -0.00028 0.00002 0.00067 0.00069 1.92840 A39 1.91178 -0.00023 0.00000 -0.00394 -0.00393 1.90785 A40 1.93521 0.00004 -0.00001 -0.00078 -0.00079 1.93442 A41 1.92384 -0.00036 -0.00001 -0.00080 -0.00079 1.92304 A42 1.85211 0.00014 -0.00001 -0.00052 -0.00053 1.85158 A43 1.90655 0.00274 0.00012 0.01931 0.01847 1.92502 A44 1.92550 -0.00054 -0.00014 -0.00405 -0.00528 1.92022 A45 1.89824 -0.00154 0.00005 -0.00385 -0.00466 1.89358 A46 1.88681 0.00031 -0.00005 -0.00252 -0.00212 1.88469 A47 1.87676 0.00106 -0.00006 0.00756 0.00742 1.88418 A48 1.89083 0.00007 -0.00001 -0.00251 -0.00245 1.88838 A49 1.89908 -0.00018 0.00000 -0.00312 -0.00280 1.89628 A50 2.00972 0.00017 0.00007 0.00406 0.00411 2.01383 D1 0.00673 -0.00050 0.00001 -0.01143 -0.01144 -0.00471 D2 3.13926 -0.00036 -0.00003 -0.01017 -0.01022 3.12904 D3 -3.12823 -0.00036 0.00003 -0.00248 -0.00245 -3.13068 D4 0.00430 -0.00022 -0.00001 -0.00121 -0.00123 0.00307 D5 -0.99293 -0.00007 0.00002 0.00306 0.00316 -0.98977 D6 0.99899 0.00029 -0.00001 0.00735 0.00733 1.00632 D7 -3.10975 -0.00044 0.00003 -0.00811 -0.00807 -3.11782 D8 2.14257 -0.00021 0.00001 -0.00518 -0.00513 2.13744 D9 -2.14870 0.00015 -0.00003 -0.00089 -0.00096 -2.14965 D10 0.02575 -0.00057 0.00001 -0.01635 -0.01635 0.00940 D11 0.99814 0.00009 -0.00006 0.00264 0.00252 1.00066 D12 -1.00075 0.00007 -0.00001 0.00366 0.00367 -0.99708 D13 -3.14058 -0.00006 -0.00001 -0.00013 -0.00016 -3.14075 D14 -2.13510 -0.00003 -0.00003 0.00147 0.00139 -2.13371 D15 2.14920 -0.00006 0.00002 0.00249 0.00255 2.15174 D16 0.00936 -0.00019 0.00002 -0.00130 -0.00129 0.00807 D17 -0.95597 0.00008 0.00005 0.01323 0.01336 -0.94261 D18 1.05719 0.00029 0.00023 0.01945 0.01955 1.07674 D19 3.10149 0.00012 -0.00003 0.01340 0.01341 3.11490 D20 1.05421 0.00002 0.00004 0.01509 0.01516 1.06937 D21 3.06737 0.00023 0.00023 0.02131 0.02136 3.08873 D22 -1.17151 0.00006 -0.00004 0.01525 0.01521 -1.15631 D23 -3.11908 0.00023 0.00003 0.01845 0.01854 -3.10054 D24 -1.10592 0.00044 0.00022 0.02466 0.02473 -1.08119 D25 0.93838 0.00027 -0.00005 0.01861 0.01859 0.95697 D26 0.95202 -0.00003 0.00000 0.00043 0.00043 0.95245 D27 3.09046 0.00019 0.00000 0.00112 0.00110 3.09156 D28 -1.16213 0.00024 0.00001 0.00259 0.00259 -1.15955 D29 -1.06893 -0.00040 -0.00001 -0.00393 -0.00391 -1.07284 D30 1.06951 -0.00018 -0.00001 -0.00324 -0.00324 1.06627 D31 3.10010 -0.00013 -0.00001 -0.00177 -0.00175 3.09835 D32 3.10770 -0.00024 -0.00001 -0.00267 -0.00266 3.10504 D33 -1.03705 -0.00002 -0.00001 -0.00198 -0.00199 -1.03904 D34 0.99355 0.00002 0.00000 -0.00051 -0.00050 0.99304 D35 0.93368 -0.00061 -0.00001 0.00972 0.00966 0.94334 D36 -1.09367 0.00018 0.00020 0.02353 0.02395 -1.06972 D37 3.11380 0.00075 0.00011 0.04569 0.04576 -3.12363 D38 -1.07833 -0.00020 -0.00001 0.01087 0.01082 -1.06751 D39 -3.10568 0.00059 0.00020 0.02468 0.02511 -3.08057 D40 1.10179 0.00116 0.00011 0.04684 0.04692 1.14871 D41 3.06949 0.00005 -0.00002 0.02104 0.02096 3.09045 D42 1.04214 0.00084 0.00020 0.03484 0.03525 1.07739 D43 -1.03357 0.00141 0.00011 0.05701 0.05706 -0.97652 D44 -0.94734 -0.00018 0.00001 -0.00301 -0.00298 -0.95032 D45 -3.08419 -0.00049 0.00000 -0.00586 -0.00584 -3.09002 D46 1.16512 -0.00036 0.00000 -0.00328 -0.00326 1.16185 D47 1.06594 0.00090 0.00003 0.00497 0.00499 1.07093 D48 -1.07091 0.00059 0.00002 0.00212 0.00213 -1.06878 D49 -3.10479 0.00073 0.00002 0.00470 0.00471 -3.10009 D50 -3.11202 0.00044 0.00000 0.00374 0.00373 -3.10829 D51 1.03432 0.00013 -0.00001 0.00089 0.00087 1.03519 D52 -0.99956 0.00026 -0.00001 0.00347 0.00344 -0.99612 D53 0.01116 0.00029 -0.00002 -0.01442 -0.01439 -0.00323 D54 -2.05982 0.00008 0.00009 -0.00847 -0.00864 -2.06847 D55 2.22542 -0.00021 0.00005 -0.01902 -0.01893 2.20649 D56 2.06680 0.00086 0.00001 -0.01335 -0.01334 2.05346 D57 -0.00418 0.00064 0.00012 -0.00740 -0.00759 -0.01178 D58 -2.00212 0.00035 0.00008 -0.01794 -0.01788 -2.02001 D59 -2.16109 -0.00077 -0.00012 -0.04582 -0.04605 -2.20714 D60 2.05111 -0.00099 -0.00001 -0.03987 -0.04030 2.01081 D61 0.05317 -0.00127 -0.00005 -0.05042 -0.05059 0.00258 D62 2.12798 -0.00169 -0.00019 -0.04891 -0.04937 2.07860 D63 0.05790 -0.00067 -0.00014 -0.03969 -0.03991 0.01799 D64 -2.04397 -0.00092 -0.00007 -0.04326 -0.04378 -2.08775 D65 -2.11349 -0.00016 -0.00011 0.05347 0.05349 -2.06001 D66 -0.05189 -0.00021 -0.00005 0.05332 0.05333 0.00144 D67 2.04746 0.00028 0.00008 0.06276 0.06277 2.11023 D68 -0.00102 0.00027 -0.00001 -0.00100 -0.00101 -0.00203 D69 2.13135 0.00039 0.00002 0.00275 0.00276 2.13411 D70 -2.10617 0.00037 -0.00001 0.00114 0.00113 -2.10503 D71 -2.13281 -0.00016 -0.00002 -0.00368 -0.00369 -2.13650 D72 -0.00044 -0.00004 0.00001 0.00007 0.00008 -0.00036 D73 2.04522 -0.00006 -0.00002 -0.00153 -0.00155 2.04367 D74 2.09971 0.00007 -0.00002 -0.00161 -0.00162 2.09809 D75 -2.05110 0.00019 0.00001 0.00213 0.00214 -2.04896 D76 -0.00544 0.00017 -0.00001 0.00053 0.00052 -0.00492 D77 -0.09175 0.00060 0.00009 0.07371 0.07404 -0.01771 D78 1.95775 0.00002 0.00008 0.06724 0.06746 2.02521 D79 -2.14550 0.00106 0.00009 0.07531 0.07580 -2.06970 D80 0.08984 -0.00033 -0.00003 -0.08085 -0.08025 0.00959 D81 -1.95710 0.00010 0.00001 -0.07435 -0.07386 -2.03097 D82 2.12937 -0.00003 -0.00007 -0.07569 -0.07553 2.05384 Item Value Threshold Converged? Maximum Force 0.009867 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.119486 0.001800 NO RMS Displacement 0.025377 0.001200 NO Predicted change in Energy=-8.927048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040461 0.613732 0.944729 2 6 0 -2.030906 -0.727386 0.940986 3 6 0 -0.793616 -1.348292 0.323468 4 6 0 -0.811162 1.259945 0.337466 5 6 0 0.444694 0.735725 1.096611 6 6 0 0.455805 -0.824839 1.085290 7 6 0 -0.674900 -0.805468 -1.129349 8 6 0 -0.683585 0.741294 -1.120553 9 1 0 0.228461 1.141346 -1.594154 10 1 0 -1.530723 1.120948 -1.718667 11 1 0 0.241741 -1.188878 -1.607931 12 1 0 -1.520843 -1.188165 -1.727736 13 1 0 -2.818296 1.245361 1.343354 14 1 0 -2.799700 -1.372709 1.333085 15 1 0 -0.827136 -2.455385 0.340094 16 1 0 -0.855187 2.364531 0.385581 17 8 0 0.356878 1.109483 2.484723 18 8 0 0.389599 -1.226814 2.473379 19 6 0 0.337810 -0.066872 3.319394 20 1 0 1.381846 1.184756 0.712842 21 1 0 1.396074 -1.263222 0.699224 22 1 0 1.245045 -0.055680 3.943556 23 1 0 -0.614316 -0.075969 3.871136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341156 0.000000 3 C 2.406268 1.515831 0.000000 4 C 1.515763 2.408629 2.608333 0.000000 5 C 2.492779 2.879845 2.544462 1.558294 0.000000 6 C 2.884543 2.492800 1.554165 2.551621 1.560645 7 C 2.860189 2.476114 1.555451 2.536936 2.929789 8 C 2.474424 2.867445 2.542375 1.552770 2.487742 9 H 3.445622 3.876059 3.304574 2.196825 2.729744 10 H 2.758764 3.277236 3.287976 2.182836 3.460702 11 H 3.869616 3.445995 2.197198 3.299987 3.325633 12 H 3.264798 2.755823 2.182186 3.280541 3.942287 13 H 1.078371 2.161853 3.444783 2.245130 3.311754 14 H 2.161760 1.077602 2.245951 3.446216 3.876532 15 H 3.355178 2.190004 1.107725 3.715365 3.517535 16 H 2.186966 3.354212 3.713853 1.106510 2.201877 17 O 2.892160 3.385074 3.469196 2.449014 1.440230 18 O 3.410216 2.908006 2.457005 3.491120 2.397933 19 C 3.429057 3.421099 3.449310 3.460126 2.365661 20 H 3.477359 3.918573 3.361633 2.226172 1.107773 21 H 3.923392 3.477034 2.223325 3.371814 2.249184 22 H 4.498403 4.494271 4.351095 4.354622 3.061369 23 H 3.327677 3.319163 3.773182 3.782887 3.078691 6 7 8 9 10 6 C 0.000000 7 C 2.486663 0.000000 8 C 2.935425 1.546811 0.000000 9 H 3.331215 2.195948 1.102800 0.000000 10 H 3.948994 2.188791 1.104319 1.763702 0.000000 11 H 2.726130 1.102849 2.195297 2.330303 2.913621 12 H 3.457204 1.104601 2.189174 2.916252 2.309152 13 H 3.882275 3.861904 3.298774 4.233497 3.324048 14 H 3.310570 3.301532 3.868758 4.904993 4.140267 15 H 2.204526 2.214647 3.517506 4.218065 4.186130 16 H 3.518576 3.518012 2.220988 2.567066 2.535884 17 O 2.389520 4.218190 3.770430 4.081023 4.607782 18 O 1.446637 3.780257 4.235743 4.709456 5.174251 19 C 2.362130 4.621950 4.627041 5.061097 5.503126 20 H 2.243823 3.403654 2.797141 2.579615 3.794649 21 H 1.106947 2.800385 3.413891 3.522053 4.482924 22 H 3.063363 5.475650 5.477224 5.756088 6.414835 23 H 3.076833 5.053779 5.058623 5.662290 5.789500 11 12 13 14 15 11 H 0.000000 12 H 1.766651 0.000000 13 H 4.898921 4.127593 0.000000 14 H 4.234824 3.322372 2.618155 0.000000 15 H 2.557604 2.522498 4.320505 2.459517 0.000000 16 H 4.219486 4.186987 2.454316 4.318084 4.820212 17 O 4.695268 5.152653 3.376820 4.177503 4.325460 18 O 4.084164 4.615263 4.204663 3.390160 2.746040 19 C 5.054371 5.494125 3.948126 3.936318 3.992283 20 H 3.509980 4.473564 4.247636 4.940713 4.274244 21 H 2.580887 3.795284 4.946595 4.244795 2.548115 22 H 5.754109 6.410633 4.996448 4.990900 4.799735 23 H 5.656109 5.779804 3.604597 3.591537 4.263234 16 17 18 19 20 16 H 0.000000 17 O 2.729587 0.000000 18 O 4.336606 2.336554 0.000000 19 C 3.992771 1.442515 1.436624 0.000000 20 H 2.550154 2.048363 3.146381 3.074199 0.000000 21 H 4.281021 3.146055 2.040084 3.068626 2.448056 22 H 4.788275 2.067520 2.065130 1.101262 3.463367 23 H 4.261825 2.066556 2.070268 1.100475 3.943211 21 22 23 21 H 0.000000 22 H 3.465062 0.000000 23 H 3.938560 1.860881 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652468 0.678352 1.465409 2 6 0 -0.639922 -0.662712 1.474897 3 6 0 -0.734242 -1.304756 0.104997 4 6 0 -0.752034 1.303462 0.088144 5 6 0 0.432792 0.777360 -0.776544 6 6 0 0.440947 -0.783241 -0.768148 7 6 0 -2.037449 -0.783747 -0.565545 8 6 0 -2.046888 0.762993 -0.576943 9 1 0 -2.141349 1.147075 -1.606373 10 1 0 -2.925906 1.142697 -0.026786 11 1 0 -2.127539 -1.183127 -1.589584 12 1 0 -2.909232 -1.166295 -0.005372 13 1 0 -0.585767 1.323380 2.327020 14 1 0 -0.564036 -1.294627 2.344466 15 1 0 -0.721416 -2.411108 0.158619 16 1 0 -0.734489 2.409007 0.130896 17 8 0 1.679476 1.171568 -0.172688 18 8 0 1.702990 -1.164867 -0.172861 19 6 0 2.454870 0.007380 0.179845 20 1 0 0.430502 1.211428 -1.795730 21 1 0 0.445906 -1.236516 -1.778024 22 1 0 3.377244 0.018224 -0.421726 23 1 0 2.602723 0.015703 1.270311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0396418 1.1529136 1.0393216 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.9618085475 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005139 -0.000654 -0.001958 Ang= 0.63 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) = -0.112129313980 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 0.000527950 0.000157203 0.000469445 2 6 0.001033683 0.000182572 -0.000530516 3 6 -0.000094246 0.000405342 -0.000174341 4 6 0.001090005 -0.001726285 0.001684202 5 6 -0.002019385 -0.003720834 -0.001930097 6 6 -0.001658251 0.001986218 0.000373542 7 6 0.000182328 0.000058321 0.000575471 8 6 0.000180959 -0.000281065 0.000139794 9 1 0.000017822 -0.000017318 0.000162311 10 1 -0.000162196 0.000141388 0.000060027 11 1 -0.000187640 -0.000015772 0.000013702 12 1 0.000137935 -0.000023648 -0.000064529 13 1 0.000029189 -0.000079446 -0.000178415 14 1 -0.000073331 -0.000140043 0.000005336 15 1 0.000219490 0.000407945 0.000486340 16 1 0.000196200 0.000078922 -0.000486058 17 8 0.002966744 -0.000872988 0.002021961 18 8 0.002005839 0.001241191 -0.002149187 19 6 -0.002194825 0.002163663 -0.001369955 20 1 -0.001185144 0.000434028 0.001609595 21 1 -0.000737887 0.000013626 0.000680108 22 1 -0.000440160 -0.000084624 -0.000721526 23 1 0.000164919 -0.000308396 -0.000677208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003720834 RMS 0.001081684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003053276 RMS 0.000562522 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.15D-04 DEPred=-8.93D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.4270D+00 8.2855D-01 Trust test= 1.03D+00 RLast= 2.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00374 0.00578 0.01175 0.01589 Eigenvalues --- 0.01875 0.01911 0.02612 0.02978 0.03563 Eigenvalues --- 0.03887 0.04385 0.04516 0.04834 0.04897 Eigenvalues --- 0.04954 0.05024 0.05422 0.06584 0.06737 Eigenvalues --- 0.07519 0.07597 0.07847 0.07880 0.08232 Eigenvalues --- 0.08508 0.08802 0.09453 0.09691 0.10585 Eigenvalues --- 0.11565 0.11832 0.12267 0.15994 0.15999 Eigenvalues --- 0.16567 0.18495 0.21205 0.23744 0.24929 Eigenvalues --- 0.25761 0.26004 0.27363 0.27709 0.27751 Eigenvalues --- 0.29653 0.29875 0.32318 0.32894 0.32921 Eigenvalues --- 0.33151 0.33155 0.33288 0.33291 0.34720 Eigenvalues --- 0.36217 0.36219 0.36883 0.37226 0.37237 Eigenvalues --- 0.37642 0.48453 0.51602 RFO step: Lambda=-7.93477006D-04 EMin= 2.64633170D-03 Quartic linear search produced a step of 0.15385. Iteration 1 RMS(Cart)= 0.04082617 RMS(Int)= 0.00174222 Iteration 2 RMS(Cart)= 0.00209852 RMS(Int)= 0.00052663 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00052662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53442 -0.00054 0.00001 -0.00058 -0.00065 2.53377 R2 2.86438 -0.00072 0.00036 -0.00201 -0.00169 2.86269 R3 2.03783 -0.00013 0.00007 -0.00029 -0.00023 2.03760 R4 2.86450 -0.00108 0.00014 -0.00291 -0.00280 2.86170 R5 2.03637 0.00014 0.00004 0.00048 0.00052 2.03689 R6 2.93695 -0.00155 0.00233 -0.00139 0.00088 2.93782 R7 2.93938 -0.00075 0.00005 -0.00333 -0.00319 2.93619 R8 2.09330 -0.00041 -0.00029 -0.00185 -0.00213 2.09116 R9 2.94475 -0.00212 0.00110 -0.00877 -0.00774 2.93701 R10 2.93431 -0.00041 0.00054 0.00046 0.00110 2.93541 R11 2.09100 0.00005 0.00034 0.00075 0.00110 2.09210 R12 2.94919 -0.00256 0.00184 -0.00968 -0.00787 2.94132 R13 2.72164 0.00006 0.00275 0.00457 0.00744 2.72908 R14 2.09339 -0.00138 0.00017 -0.00363 -0.00346 2.08993 R15 2.73375 -0.00286 0.00434 -0.00321 0.00109 2.73484 R16 2.09183 -0.00087 0.00136 -0.00007 0.00129 2.09311 R17 2.92305 -0.00059 -0.00008 -0.00140 -0.00120 2.92185 R18 2.08408 -0.00016 -0.00013 -0.00074 -0.00087 2.08322 R19 2.08739 -0.00006 -0.00008 -0.00033 -0.00041 2.08699 R20 2.08399 -0.00006 -0.00009 -0.00036 -0.00044 2.08355 R21 2.08686 0.00014 0.00008 0.00060 0.00069 2.08755 R22 2.72596 -0.00305 0.00106 -0.00867 -0.00768 2.71828 R23 2.71483 -0.00063 0.00301 0.00321 0.00602 2.72085 R24 2.08108 -0.00077 0.00083 -0.00072 0.00011 2.08119 R25 2.07960 -0.00048 0.00085 0.00018 0.00103 2.08063 A1 2.00360 -0.00030 -0.00060 -0.00293 -0.00349 2.00012 A2 2.20418 0.00015 0.00013 0.00120 0.00130 2.20549 A3 2.07530 0.00015 0.00046 0.00178 0.00221 2.07751 A4 2.00045 -0.00001 0.00054 0.00139 0.00199 2.00244 A5 2.20525 0.00008 -0.00020 -0.00007 -0.00029 2.20495 A6 2.07746 -0.00006 -0.00034 -0.00132 -0.00169 2.07577 A7 1.89499 -0.00039 0.00074 0.00068 0.00150 1.89649 A8 1.87533 0.00050 0.00017 0.00134 0.00150 1.87683 A9 1.95904 -0.00009 -0.00090 -0.00115 -0.00214 1.95690 A10 1.85349 -0.00021 -0.00054 -0.00343 -0.00417 1.84932 A11 1.93220 0.00018 -0.00027 -0.00340 -0.00361 1.92859 A12 1.94455 0.00001 0.00083 0.00589 0.00686 1.95140 A13 1.89127 -0.00003 0.00124 0.00025 0.00159 1.89285 A14 1.87593 0.00024 -0.00083 0.00052 -0.00031 1.87561 A15 1.95616 0.00004 0.00053 0.00377 0.00418 1.96035 A16 1.85340 -0.00001 0.00038 0.00130 0.00147 1.85487 A17 1.92485 0.00006 0.00044 0.00137 0.00186 1.92671 A18 1.95793 -0.00029 -0.00169 -0.00718 -0.00872 1.94921 A19 1.91622 0.00001 -0.00091 -0.00161 -0.00248 1.91373 A20 1.91038 -0.00017 0.00155 0.00287 0.00492 1.91530 A21 1.95698 0.00012 0.00226 0.00642 0.00843 1.96541 A22 1.84100 0.00065 -0.00214 0.00145 -0.00155 1.83945 A23 1.97881 0.00014 0.00351 0.01162 0.01514 1.99395 A24 1.85489 -0.00075 -0.00463 -0.02190 -0.02613 1.82876 A25 1.91200 0.00061 -0.00014 0.00392 0.00377 1.91577 A26 1.91767 -0.00009 -0.00141 -0.00227 -0.00288 1.91479 A27 1.95900 -0.00014 -0.00072 -0.00032 -0.00121 1.95779 A28 1.84478 -0.00029 0.00152 0.00069 0.00117 1.84595 A29 1.98732 -0.00003 0.00050 0.00267 0.00341 1.99073 A30 1.83743 -0.00010 0.00033 -0.00524 -0.00479 1.83264 A31 1.92115 -0.00036 -0.00080 -0.00388 -0.00471 1.91644 A32 1.92562 0.00016 0.00068 0.00126 0.00195 1.92757 A33 1.90352 0.00009 0.00036 0.00222 0.00259 1.90611 A34 1.93347 0.00000 0.00015 0.00077 0.00096 1.93443 A35 1.92328 0.00025 -0.00005 0.00117 0.00110 1.92438 A36 1.85563 -0.00012 -0.00030 -0.00137 -0.00168 1.85395 A37 1.91751 -0.00004 0.00078 0.00234 0.00308 1.92059 A38 1.92840 -0.00011 0.00011 -0.00114 -0.00103 1.92737 A39 1.90785 -0.00003 -0.00060 -0.00260 -0.00320 1.90465 A40 1.93442 -0.00001 -0.00012 -0.00030 -0.00038 1.93404 A41 1.92304 0.00014 -0.00012 0.00079 0.00065 1.92369 A42 1.85158 0.00005 -0.00008 0.00079 0.00070 1.85228 A43 1.92502 -0.00099 0.00284 -0.00049 -0.00106 1.92396 A44 1.92022 0.00026 -0.00081 -0.00028 -0.00482 1.91540 A45 1.89358 0.00039 -0.00072 0.00054 -0.00315 1.89044 A46 1.88469 -0.00046 -0.00033 -0.00571 -0.00528 1.87941 A47 1.88418 0.00039 0.00114 0.00717 0.00889 1.89307 A48 1.88838 -0.00062 -0.00038 -0.00697 -0.00667 1.88172 A49 1.89628 -0.00011 -0.00043 -0.00069 -0.00047 1.89581 A50 2.01383 0.00043 0.00063 0.00549 0.00609 2.01992 D1 -0.00471 -0.00011 -0.00176 -0.00064 -0.00240 -0.00711 D2 3.12904 -0.00022 -0.00157 -0.00034 -0.00199 3.12705 D3 -3.13068 -0.00011 -0.00038 -0.00471 -0.00501 -3.13569 D4 0.00307 -0.00023 -0.00019 -0.00440 -0.00460 -0.00153 D5 -0.98977 -0.00004 0.00049 -0.00309 -0.00241 -0.99218 D6 1.00632 0.00005 0.00113 -0.00119 -0.00006 1.00625 D7 -3.11782 -0.00012 -0.00124 -0.00742 -0.00856 -3.12637 D8 2.13744 -0.00004 -0.00079 0.00065 -0.00001 2.13743 D9 -2.14965 0.00005 -0.00015 0.00255 0.00233 -2.14733 D10 0.00940 -0.00012 -0.00252 -0.00368 -0.00616 0.00323 D11 1.00066 -0.00031 0.00039 -0.00578 -0.00558 0.99508 D12 -0.99708 -0.00012 0.00057 -0.00280 -0.00224 -0.99931 D13 -3.14075 -0.00042 -0.00003 -0.01038 -0.01051 3.13192 D14 -2.13371 -0.00021 0.00021 -0.00606 -0.00596 -2.13967 D15 2.15174 -0.00002 0.00039 -0.00308 -0.00262 2.14912 D16 0.00807 -0.00032 -0.00020 -0.01066 -0.01090 -0.00283 D17 -0.94261 -0.00002 0.00206 0.01047 0.01274 -0.92987 D18 1.07674 -0.00007 0.00301 0.01225 0.01466 1.09140 D19 3.11490 -0.00034 0.00206 0.00409 0.00616 3.12106 D20 1.06937 0.00027 0.00233 0.01060 0.01308 1.08245 D21 3.08873 0.00022 0.00329 0.01238 0.01500 3.10373 D22 -1.15631 -0.00005 0.00234 0.00423 0.00650 -1.14980 D23 -3.10054 0.00025 0.00285 0.01368 0.01676 -3.08378 D24 -1.08119 0.00020 0.00381 0.01546 0.01869 -1.06250 D25 0.95697 -0.00008 0.00286 0.00730 0.01019 0.96716 D26 0.95245 0.00002 0.00007 0.00288 0.00289 0.95535 D27 3.09156 -0.00011 0.00017 0.00208 0.00224 3.09380 D28 -1.15955 -0.00012 0.00040 0.00245 0.00284 -1.15671 D29 -1.07284 0.00034 -0.00060 0.00315 0.00250 -1.07034 D30 1.06627 0.00020 -0.00050 0.00235 0.00184 1.06811 D31 3.09835 0.00019 -0.00027 0.00272 0.00244 3.10079 D32 3.10504 0.00025 -0.00041 0.00609 0.00562 3.11066 D33 -1.03904 0.00012 -0.00031 0.00529 0.00496 -1.03407 D34 0.99304 0.00011 -0.00008 0.00566 0.00557 0.99861 D35 0.94334 0.00025 0.00149 0.01020 0.01151 0.95484 D36 -1.06972 -0.00044 0.00368 0.00774 0.01199 -1.05773 D37 -3.12363 0.00053 0.00704 0.02913 0.03613 -3.08750 D38 -1.06751 -0.00001 0.00166 0.00882 0.01037 -1.05715 D39 -3.08057 -0.00070 0.00386 0.00635 0.01085 -3.06972 D40 1.14871 0.00027 0.00722 0.02775 0.03499 1.18370 D41 3.09045 0.00031 0.00322 0.01592 0.01895 3.10940 D42 1.07739 -0.00038 0.00542 0.01345 0.01944 1.09683 D43 -0.97652 0.00059 0.00878 0.03484 0.04357 -0.93294 D44 -0.95032 -0.00012 -0.00046 0.00122 0.00080 -0.94951 D45 -3.09002 -0.00001 -0.00090 0.00078 -0.00011 -3.09013 D46 1.16185 0.00001 -0.00050 0.00201 0.00151 1.16337 D47 1.07093 -0.00005 0.00077 0.00239 0.00320 1.07413 D48 -1.06878 0.00007 0.00033 0.00195 0.00229 -1.06649 D49 -3.10009 0.00009 0.00072 0.00319 0.00391 -3.09617 D50 -3.10829 -0.00015 0.00057 0.00077 0.00140 -3.10690 D51 1.03519 -0.00004 0.00013 0.00033 0.00048 1.03567 D52 -0.99612 -0.00002 0.00053 0.00156 0.00210 -0.99402 D53 -0.00323 -0.00006 -0.00221 -0.01164 -0.01386 -0.01709 D54 -2.06847 -0.00010 -0.00133 -0.01135 -0.01304 -2.08151 D55 2.20649 0.00022 -0.00291 -0.00682 -0.00974 2.19675 D56 2.05346 0.00010 -0.00205 -0.00827 -0.01018 2.04328 D57 -0.01178 0.00006 -0.00117 -0.00798 -0.00936 -0.02114 D58 -2.02001 0.00037 -0.00275 -0.00345 -0.00606 -2.02607 D59 -2.20714 -0.00033 -0.00709 -0.02777 -0.03493 -2.24207 D60 2.01081 -0.00038 -0.00620 -0.02748 -0.03411 1.97670 D61 0.00258 -0.00006 -0.00778 -0.02295 -0.03081 -0.02823 D62 2.07860 -0.00030 -0.00760 -0.07173 -0.07962 1.99899 D63 0.01799 -0.00058 -0.00614 -0.07209 -0.07832 -0.06033 D64 -2.08775 -0.00070 -0.00674 -0.07539 -0.08220 -2.16995 D65 -2.06001 -0.00002 0.00823 0.08163 0.08989 -1.97012 D66 0.00144 0.00049 0.00820 0.08548 0.09352 0.09495 D67 2.11023 0.00026 0.00966 0.08631 0.09564 2.20587 D68 -0.00203 0.00009 -0.00016 -0.00309 -0.00324 -0.00527 D69 2.13411 -0.00008 0.00042 -0.00313 -0.00269 2.13142 D70 -2.10503 0.00006 0.00017 -0.00185 -0.00166 -2.10669 D71 -2.13650 0.00013 -0.00057 -0.00256 -0.00314 -2.13965 D72 -0.00036 -0.00004 0.00001 -0.00261 -0.00259 -0.00296 D73 2.04367 0.00010 -0.00024 -0.00133 -0.00156 2.04211 D74 2.09809 0.00013 -0.00025 -0.00207 -0.00234 2.09575 D75 -2.04896 -0.00004 0.00033 -0.00212 -0.00179 -2.05075 D76 -0.00492 0.00010 0.00008 -0.00084 -0.00076 -0.00568 D77 -0.01771 0.00090 0.01139 0.12742 0.13872 0.12101 D78 2.02521 0.00013 0.01038 0.11638 0.12638 2.15159 D79 -2.06970 0.00062 0.01166 0.12403 0.13612 -1.93358 D80 0.00959 -0.00085 -0.01235 -0.13234 -0.14441 -0.13482 D81 -2.03097 -0.00018 -0.01136 -0.12209 -0.13295 -2.16392 D82 2.05384 -0.00023 -0.01162 -0.12389 -0.13582 1.91802 Item Value Threshold Converged? Maximum Force 0.003053 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.249092 0.001800 NO RMS Displacement 0.040897 0.001200 NO Predicted change in Energy=-4.451654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016429 0.618887 0.970566 2 6 0 -2.006119 -0.721884 0.969206 3 6 0 -0.781880 -1.345386 0.332237 4 6 0 -0.795690 1.259500 0.342680 5 6 0 0.468205 0.740145 1.083204 6 6 0 0.483628 -0.816139 1.063849 7 6 0 -0.688321 -0.811166 -1.123797 8 6 0 -0.692067 0.734983 -1.115758 9 1 0 0.213549 1.131470 -1.603925 10 1 0 -1.548062 1.117751 -1.699782 11 1 0 0.217460 -1.198500 -1.618567 12 1 0 -1.545332 -1.192621 -1.706629 13 1 0 -2.788696 1.251880 1.377441 14 1 0 -2.767973 -1.366815 1.375975 15 1 0 -0.813431 -2.451098 0.363198 16 1 0 -0.836206 2.365294 0.377735 17 8 0 0.400440 1.105494 2.478750 18 8 0 0.452961 -1.226943 2.451196 19 6 0 0.292256 -0.072739 3.296799 20 1 0 1.399714 1.208168 0.713944 21 1 0 1.415906 -1.253461 0.655869 22 1 0 1.128794 -0.060678 4.013013 23 1 0 -0.715586 -0.098697 3.739322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340811 0.000000 3 C 2.406230 1.514346 0.000000 4 C 1.514869 2.404902 2.604943 0.000000 5 C 2.490139 2.876247 2.544818 1.554200 0.000000 6 C 2.884144 2.493327 1.554628 2.542640 1.556480 7 C 2.862740 2.474919 1.553763 2.539634 2.935127 8 C 2.473896 2.862913 2.536275 1.553350 2.486300 9 H 3.444350 3.870768 3.297638 2.196412 2.727388 10 H 2.756627 3.273770 3.283775 2.181240 3.457300 11 H 3.872566 3.445001 2.196791 3.303744 3.334783 12 H 3.266629 2.755723 2.182469 3.282457 3.946274 13 H 1.078251 2.162135 3.444642 2.245631 3.309963 14 H 2.161525 1.077877 2.243749 3.443127 3.872704 15 H 3.352746 2.186305 1.106595 3.710697 3.513549 16 H 2.189591 3.353983 3.711356 1.107091 2.200064 17 O 2.890097 3.377803 3.465863 2.453007 1.444169 18 O 3.420122 2.915210 2.455371 3.491041 2.396053 19 C 3.349586 3.334906 3.400297 3.418378 2.364687 20 H 3.476081 3.923004 3.380191 2.227167 1.105942 21 H 3.922453 3.477212 2.223387 3.362174 2.248380 22 H 4.428399 4.419234 4.341573 4.349466 3.108292 23 H 3.142153 3.118874 3.628616 3.659001 3.026546 6 7 8 9 10 6 C 0.000000 7 C 2.481791 0.000000 8 C 2.922144 1.546175 0.000000 9 H 3.314082 2.194932 1.102565 0.000000 10 H 3.937683 2.188979 1.104682 1.764270 0.000000 11 H 2.722572 1.102390 2.195088 2.330019 2.913534 12 H 3.454557 1.104385 2.189257 2.916437 2.310383 13 H 3.883703 3.863150 3.298344 4.232790 3.320612 14 H 3.312639 3.298872 3.864669 4.900071 4.137817 15 H 2.201446 2.217247 3.514705 4.214149 4.187153 16 H 3.512012 3.516584 2.215673 2.559547 2.525703 17 O 2.387789 4.223427 3.775094 4.087033 4.610525 18 O 1.447215 3.775708 4.228877 4.697173 5.170329 19 C 2.361214 4.587862 4.592599 5.047119 5.456176 20 H 2.249325 3.437280 2.819089 2.604878 3.810988 21 H 1.107628 2.791166 3.396486 3.498603 4.467307 22 H 3.111997 5.500178 5.500264 5.814541 6.417965 23 H 3.018442 4.915107 4.926193 5.561195 5.635300 11 12 13 14 15 11 H 0.000000 12 H 1.765000 0.000000 13 H 4.900755 4.127109 0.000000 14 H 4.231834 3.320789 2.618778 0.000000 15 H 2.561080 2.530539 4.317686 2.453898 0.000000 16 H 4.218537 4.184039 2.459943 4.319357 4.816467 17 O 4.704240 5.156041 3.377114 4.167405 4.312585 18 O 4.076670 4.613227 4.219698 3.398540 2.731673 19 C 5.043188 5.446572 3.864041 3.837863 3.935117 20 H 3.553925 4.505137 4.240863 4.943525 4.290835 21 H 2.571449 3.788670 4.947330 4.246909 2.547535 22 H 5.817203 6.414557 4.900590 4.883109 4.775719 23 H 5.548613 5.616362 3.420574 3.377251 4.116014 16 17 18 19 20 16 H 0.000000 17 O 2.744204 0.000000 18 O 4.343427 2.333191 0.000000 19 C 3.967161 1.438451 1.439811 0.000000 20 H 2.539944 2.030673 3.137539 3.088418 0.000000 21 H 4.271387 3.149402 2.037442 3.103418 2.462367 22 H 4.791849 2.060199 2.063055 1.101320 3.545028 23 H 4.169660 2.069935 2.073091 1.101020 3.916031 21 22 23 21 H 0.000000 22 H 3.574295 0.000000 23 H 3.922298 1.864964 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625462 0.697512 1.457700 2 6 0 -0.610717 -0.643032 1.480049 3 6 0 -0.725951 -1.300629 0.120809 4 6 0 -0.745013 1.303835 0.074621 5 6 0 0.426884 0.773767 -0.797859 6 6 0 0.428893 -0.782630 -0.781898 7 6 0 -2.040505 -0.793898 -0.534442 8 6 0 -2.048417 0.751949 -0.565267 9 1 0 -2.157065 1.122631 -1.597952 10 1 0 -2.918612 1.140514 -0.006609 11 1 0 -2.148139 -1.206895 -1.550863 12 1 0 -2.903111 -1.169261 0.044074 13 1 0 -0.550246 1.352022 2.311271 14 1 0 -0.520123 -1.266221 2.354833 15 1 0 -0.699449 -2.404835 0.188495 16 1 0 -0.738049 2.410641 0.098722 17 8 0 1.687304 1.164758 -0.211268 18 8 0 1.702893 -1.168379 -0.213961 19 6 0 2.412512 0.003312 0.229478 20 1 0 0.437367 1.217559 -1.810799 21 1 0 0.412033 -1.244576 -1.788458 22 1 0 3.393876 0.012130 -0.270274 23 1 0 2.436588 0.004165 1.330235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0362724 1.1614273 1.0484313 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 387.4384750661 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004356 -0.002420 0.000301 Ang= 0.57 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) = -0.112870907638 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.000306003 0.000479540 0.000406402 2 6 -0.000135807 -0.000324452 0.000020348 3 6 0.000792027 0.000442859 -0.000369614 4 6 0.000399744 -0.000048071 -0.000320707 5 6 -0.001721738 -0.001788308 0.001570513 6 6 -0.001239754 -0.000766571 0.001572657 7 6 -0.000317081 0.000135472 0.000189764 8 6 -0.000094567 0.000212446 -0.000529710 9 1 0.000119620 0.000053748 0.000072446 10 1 -0.000014288 -0.000006068 -0.000065436 11 1 0.000071794 -0.000111380 -0.000039215 12 1 -0.000025230 -0.000047622 -0.000095804 13 1 0.000068950 -0.000023578 -0.000117215 14 1 -0.000202761 -0.000073355 -0.000072846 15 1 0.000227574 -0.000238460 -0.000014988 16 1 -0.000109972 -0.000007881 0.000088459 17 8 0.003013437 -0.000222991 0.000363649 18 8 0.003051577 0.003076077 -0.001807691 19 6 -0.002598853 -0.000528644 -0.000633170 20 1 -0.000488114 -0.000027579 -0.000234729 21 1 -0.000875659 0.000119841 0.001028534 22 1 -0.000712863 -0.000231643 -0.000681579 23 1 0.000485961 -0.000073381 -0.000330069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076077 RMS 0.000917317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002976913 RMS 0.000413215 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -7.42D-04 DEPred=-4.45D-04 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 1.4270D+00 1.2362D+00 Trust test= 1.67D+00 RLast= 4.12D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00034 0.00342 0.00579 0.01174 0.01593 Eigenvalues --- 0.01881 0.01918 0.02828 0.03206 0.03612 Eigenvalues --- 0.04198 0.04457 0.04519 0.04892 0.04925 Eigenvalues --- 0.04947 0.05064 0.05411 0.06497 0.06799 Eigenvalues --- 0.07533 0.07674 0.07838 0.07877 0.08302 Eigenvalues --- 0.08568 0.08776 0.09633 0.09910 0.10502 Eigenvalues --- 0.11555 0.11824 0.12341 0.15999 0.16006 Eigenvalues --- 0.16935 0.18510 0.21849 0.23796 0.24915 Eigenvalues --- 0.25756 0.26149 0.27614 0.27713 0.28388 Eigenvalues --- 0.29846 0.31080 0.32850 0.32911 0.33126 Eigenvalues --- 0.33153 0.33284 0.33291 0.33912 0.35808 Eigenvalues --- 0.36211 0.36220 0.36849 0.37225 0.37272 Eigenvalues --- 0.42737 0.47084 0.54030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.03190413D-04. DidBck=F Rises=F RFO-DIIS coefs: 5.21258 -4.21258 Iteration 1 RMS(Cart)= 0.08114734 RMS(Int)= 0.35324133 Iteration 2 RMS(Cart)= 0.06943872 RMS(Int)= 0.29969139 Iteration 3 RMS(Cart)= 0.07397761 RMS(Int)= 0.24931010 Iteration 4 RMS(Cart)= 0.07518997 RMS(Int)= 0.20343396 Iteration 5 RMS(Cart)= 0.07167454 RMS(Int)= 0.16500453 Iteration 6 RMS(Cart)= 0.06053774 RMS(Int)= 0.13643163 Iteration 7 RMS(Cart)= 0.05742924 RMS(Int)= 0.11821383 Iteration 8 RMS(Cart)= 0.05243622 RMS(Int)= 0.10974708 Iteration 9 RMS(Cart)= 0.04003115 RMS(Int)= 0.10765232 Iteration 10 RMS(Cart)= 0.02600796 RMS(Int)= 0.10751326 Iteration 11 RMS(Cart)= 0.01980274 RMS(Int)= 0.10774904 Iteration 12 RMS(Cart)= 0.01614520 RMS(Int)= 0.10811451 Iteration 13 RMS(Cart)= 0.01372837 RMS(Int)= 0.10857707 Iteration 14 RMS(Cart)= 0.01200498 RMS(Int)= 0.10913070 Iteration 15 RMS(Cart)= 0.00962022 RMS(Int)= 0.10969783 Iteration 16 RMS(Cart)= 0.00780043 RMS(Int)= 0.11025899 Iteration 17 RMS(Cart)= 0.00542366 RMS(Int)= 0.11073842 Iteration 18 RMS(Cart)= 0.00410379 RMS(Int)= 0.11114108 Iteration 19 RMS(Cart)= 0.00312079 RMS(Int)= 0.11147021 Iteration 20 RMS(Cart)= 0.00236214 RMS(Int)= 0.11173426 Iteration 21 RMS(Cart)= 0.00181592 RMS(Int)= 0.11194541 Iteration 22 RMS(Cart)= 0.00135946 RMS(Int)= 0.11210622 Iteration 23 RMS(Cart)= 0.00095647 RMS(Int)= 0.11221773 Iteration 24 RMS(Cart)= 0.00070587 RMS(Int)= 0.11230039 Iteration 25 RMS(Cart)= 0.00052439 RMS(Int)= 0.11236230 Iteration 26 RMS(Cart)= 0.00039093 RMS(Int)= 0.11240881 Iteration 27 RMS(Cart)= 0.00029186 RMS(Int)= 0.11244375 Iteration 28 RMS(Cart)= 0.00021802 RMS(Int)= 0.11246998 Iteration 29 RMS(Cart)= 0.00016291 RMS(Int)= 0.11248966 Iteration 30 RMS(Cart)= 0.00012173 RMS(Int)= 0.11250440 Iteration 31 RMS(Cart)= 0.00009097 RMS(Int)= 0.11251545 Iteration 32 RMS(Cart)= 0.00006798 RMS(Int)= 0.11252371 Iteration 33 RMS(Cart)= 0.00005080 RMS(Int)= 0.11252990 Iteration 34 RMS(Cart)= 0.00003796 RMS(Int)= 0.11253452 Iteration 35 RMS(Cart)= 0.00002837 RMS(Int)= 0.11253798 Iteration 36 RMS(Cart)= 0.00002120 RMS(Int)= 0.11254057 Iteration 37 RMS(Cart)= 0.00001584 RMS(Int)= 0.11254250 Iteration 38 RMS(Cart)= 0.00001184 RMS(Int)= 0.11254395 Iteration 39 RMS(Cart)= 0.00000884 RMS(Int)= 0.11254503 Iteration 40 RMS(Cart)= 0.00000661 RMS(Int)= 0.11254583 Iteration 41 RMS(Cart)= 0.00000494 RMS(Int)= 0.11254644 Iteration 42 RMS(Cart)= 0.00000369 RMS(Int)= 0.11254689 Iteration 43 RMS(Cart)= 0.00000276 RMS(Int)= 0.11254723 Iteration 44 RMS(Cart)= 0.00000206 RMS(Int)= 0.11254748 Iteration 45 RMS(Cart)= 0.00000154 RMS(Int)= 0.11254767 Iteration 46 RMS(Cart)= 0.00000115 RMS(Int)= 0.11254781 Iteration 47 RMS(Cart)= 0.00000086 RMS(Int)= 0.11254791 Iteration 1 RMS(Cart)= 0.07984840 RMS(Int)= 0.32582058 Iteration 2 RMS(Cart)= 0.06952430 RMS(Int)= 0.27251468 Iteration 3 RMS(Cart)= 0.07400595 RMS(Int)= 0.22227854 Iteration 4 RMS(Cart)= 0.07510978 RMS(Int)= 0.17670732 Iteration 5 RMS(Cart)= 0.07160820 RMS(Int)= 0.13901041 Iteration 6 RMS(Cart)= 0.06068765 RMS(Int)= 0.11215724 Iteration 7 RMS(Cart)= 0.05788439 RMS(Int)= 0.09733780 Iteration 8 RMS(Cart)= 0.04893970 RMS(Int)= 0.09300461 Iteration 9 RMS(Cart)= 0.03103922 RMS(Int)= 0.09266648 Iteration 10 RMS(Cart)= 0.02486650 RMS(Int)= 0.09314604 Iteration 11 RMS(Cart)= 0.01936314 RMS(Int)= 0.09394106 Iteration 12 RMS(Cart)= 0.01239642 RMS(Int)= 0.09469780 Iteration 13 RMS(Cart)= 0.00692870 RMS(Int)= 0.09515730 Iteration 14 RMS(Cart)= 0.00385030 RMS(Int)= 0.09541697 Iteration 15 RMS(Cart)= 0.00219101 RMS(Int)= 0.09556995 Iteration 16 RMS(Cart)= 0.00125197 RMS(Int)= 0.09565807 Iteration 17 RMS(Cart)= 0.00072862 RMS(Int)= 0.09570868 Iteration 18 RMS(Cart)= 0.00043029 RMS(Int)= 0.09573847 Iteration 19 RMS(Cart)= 0.00025514 RMS(Int)= 0.09575615 Iteration 20 RMS(Cart)= 0.00015435 RMS(Int)= 0.09576673 Iteration 21 RMS(Cart)= 0.00009879 RMS(Int)= 0.09577330 Iteration 22 RMS(Cart)= 0.00006546 RMS(Int)= 0.09577756 Iteration 23 RMS(Cart)= 0.00004394 RMS(Int)= 0.09578038 Iteration 24 RMS(Cart)= 0.00002966 RMS(Int)= 0.09578226 Iteration 25 RMS(Cart)= 0.00002007 RMS(Int)= 0.09578353 Iteration 26 RMS(Cart)= 0.00001360 RMS(Int)= 0.09578439 Iteration 27 RMS(Cart)= 0.00000922 RMS(Int)= 0.09578498 Iteration 28 RMS(Cart)= 0.00000625 RMS(Int)= 0.09578537 Iteration 29 RMS(Cart)= 0.00000424 RMS(Int)= 0.09578564 Iteration 30 RMS(Cart)= 0.00000288 RMS(Int)= 0.09578582 Iteration 31 RMS(Cart)= 0.00000195 RMS(Int)= 0.09578594 Iteration 32 RMS(Cart)= 0.00000132 RMS(Int)= 0.09578603 Iteration 33 RMS(Cart)= 0.00000090 RMS(Int)= 0.09578608 ITry= 2 IFail=0 DXMaxC= 4.44D+00 DCOld= 4.78D+00 DXMaxT= 1.24D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07871744 RMS(Int)= 0.29841457 Iteration 2 RMS(Cart)= 0.06969385 RMS(Int)= 0.24534560 Iteration 3 RMS(Cart)= 0.07403580 RMS(Int)= 0.19527519 Iteration 4 RMS(Cart)= 0.07503165 RMS(Int)= 0.15009904 Iteration 5 RMS(Cart)= 0.07154311 RMS(Int)= 0.11348793 Iteration 6 RMS(Cart)= 0.06083722 RMS(Int)= 0.08947734 Iteration 7 RMS(Cart)= 0.05780237 RMS(Int)= 0.07992750 Iteration 8 RMS(Cart)= 0.03687939 RMS(Int)= 0.07881594 Iteration 9 RMS(Cart)= 0.02809267 RMS(Int)= 0.07948240 Iteration 10 RMS(Cart)= 0.01378081 RMS(Int)= 0.08006052 Iteration 11 RMS(Cart)= 0.00774234 RMS(Int)= 0.08049516 Iteration 12 RMS(Cart)= 0.00438066 RMS(Int)= 0.08078405 Iteration 13 RMS(Cart)= 0.00244721 RMS(Int)= 0.08095995 Iteration 14 RMS(Cart)= 0.00135709 RMS(Int)= 0.08106218 Iteration 15 RMS(Cart)= 0.00074910 RMS(Int)= 0.08112008 Iteration 16 RMS(Cart)= 0.00041234 RMS(Int)= 0.08115240 Iteration 17 RMS(Cart)= 0.00022660 RMS(Int)= 0.08117030 Iteration 18 RMS(Cart)= 0.00012441 RMS(Int)= 0.08118017 Iteration 19 RMS(Cart)= 0.00006827 RMS(Int)= 0.08118560 Iteration 20 RMS(Cart)= 0.00003745 RMS(Int)= 0.08118859 Iteration 21 RMS(Cart)= 0.00002054 RMS(Int)= 0.08119022 Iteration 22 RMS(Cart)= 0.00001127 RMS(Int)= 0.08119112 Iteration 23 RMS(Cart)= 0.00000618 RMS(Int)= 0.08119161 Iteration 24 RMS(Cart)= 0.00000339 RMS(Int)= 0.08119188 Iteration 25 RMS(Cart)= 0.00000186 RMS(Int)= 0.08119203 Iteration 26 RMS(Cart)= 0.00000102 RMS(Int)= 0.08119211 Iteration 27 RMS(Cart)= 0.00000056 RMS(Int)= 0.08119216 ITry= 3 IFail=0 DXMaxC= 4.10D+00 DCOld= 4.44D+00 DXMaxT= 1.24D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07776181 RMS(Int)= 0.27102681 Iteration 2 RMS(Cart)= 0.06994654 RMS(Int)= 0.21818669 Iteration 3 RMS(Cart)= 0.07406690 RMS(Int)= 0.16831370 Iteration 4 RMS(Cart)= 0.07495557 RMS(Int)= 0.12368630 Iteration 5 RMS(Cart)= 0.07147935 RMS(Int)= 0.08884628 Iteration 6 RMS(Cart)= 0.06026207 RMS(Int)= 0.06995207 Iteration 7 RMS(Cart)= 0.04555703 RMS(Int)= 0.06620179 Iteration 8 RMS(Cart)= 0.02522172 RMS(Int)= 0.06646359 Iteration 9 RMS(Cart)= 0.01139229 RMS(Int)= 0.06680231 Iteration 10 RMS(Cart)= 0.00679026 RMS(Int)= 0.06713454 Iteration 11 RMS(Cart)= 0.00399961 RMS(Int)= 0.06737779 Iteration 12 RMS(Cart)= 0.00233287 RMS(Int)= 0.06753653 Iteration 13 RMS(Cart)= 0.00135177 RMS(Int)= 0.06763428 Iteration 14 RMS(Cart)= 0.00077999 RMS(Int)= 0.06769262 Iteration 15 RMS(Cart)= 0.00044890 RMS(Int)= 0.06772684 Iteration 16 RMS(Cart)= 0.00025795 RMS(Int)= 0.06774672 Iteration 17 RMS(Cart)= 0.00014809 RMS(Int)= 0.06775820 Iteration 18 RMS(Cart)= 0.00008497 RMS(Int)= 0.06776482 Iteration 19 RMS(Cart)= 0.00004874 RMS(Int)= 0.06776862 Iteration 20 RMS(Cart)= 0.00002795 RMS(Int)= 0.06777080 Iteration 21 RMS(Cart)= 0.00001603 RMS(Int)= 0.06777205 Iteration 22 RMS(Cart)= 0.00000919 RMS(Int)= 0.06777277 Iteration 23 RMS(Cart)= 0.00000527 RMS(Int)= 0.06777318 Iteration 24 RMS(Cart)= 0.00000302 RMS(Int)= 0.06777342 Iteration 25 RMS(Cart)= 0.00000173 RMS(Int)= 0.06777355 Iteration 26 RMS(Cart)= 0.00000099 RMS(Int)= 0.06777363 ITry= 4 IFail=0 DXMaxC= 3.74D+00 DCOld= 4.10D+00 DXMaxT= 1.24D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07712574 RMS(Int)= 0.24366774 Iteration 2 RMS(Cart)= 0.07003356 RMS(Int)= 0.19104174 Iteration 3 RMS(Cart)= 0.07408115 RMS(Int)= 0.14142112 Iteration 4 RMS(Cart)= 0.07488036 RMS(Int)= 0.09763193 Iteration 5 RMS(Cart)= 0.07129516 RMS(Int)= 0.06612409 Iteration 6 RMS(Cart)= 0.05494474 RMS(Int)= 0.05523399 Iteration 7 RMS(Cart)= 0.02396330 RMS(Int)= 0.05479117 Iteration 8 RMS(Cart)= 0.00924433 RMS(Int)= 0.05493224 Iteration 9 RMS(Cart)= 0.00566612 RMS(Int)= 0.05513855 Iteration 10 RMS(Cart)= 0.00347028 RMS(Int)= 0.05531130 Iteration 11 RMS(Cart)= 0.00211120 RMS(Int)= 0.05543410 Iteration 12 RMS(Cart)= 0.00127804 RMS(Int)= 0.05551499 Iteration 13 RMS(Cart)= 0.00077112 RMS(Int)= 0.05556619 Iteration 14 RMS(Cart)= 0.00046428 RMS(Int)= 0.05559789 Iteration 15 RMS(Cart)= 0.00027917 RMS(Int)= 0.05561726 Iteration 16 RMS(Cart)= 0.00016773 RMS(Int)= 0.05562901 Iteration 17 RMS(Cart)= 0.00010072 RMS(Int)= 0.05563611 Iteration 18 RMS(Cart)= 0.00006047 RMS(Int)= 0.05564039 Iteration 19 RMS(Cart)= 0.00003629 RMS(Int)= 0.05564296 Iteration 20 RMS(Cart)= 0.00002178 RMS(Int)= 0.05564451 Iteration 21 RMS(Cart)= 0.00001307 RMS(Int)= 0.05564543 Iteration 22 RMS(Cart)= 0.00000784 RMS(Int)= 0.05564599 Iteration 23 RMS(Cart)= 0.00000471 RMS(Int)= 0.05564633 Iteration 24 RMS(Cart)= 0.00000282 RMS(Int)= 0.05564653 Iteration 25 RMS(Cart)= 0.00000170 RMS(Int)= 0.05564665 Iteration 26 RMS(Cart)= 0.00000102 RMS(Int)= 0.05564672 Iteration 27 RMS(Cart)= 0.00000061 RMS(Int)= 0.05564676 ITry= 5 IFail=0 DXMaxC= 3.35D+00 DCOld= 3.74D+00 DXMaxT= 1.24D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07674723 RMS(Int)= 0.21634018 Iteration 2 RMS(Cart)= 0.07005623 RMS(Int)= 0.16391839 Iteration 3 RMS(Cart)= 0.07408733 RMS(Int)= 0.11464349 Iteration 4 RMS(Cart)= 0.07480730 RMS(Int)= 0.07232098 Iteration 5 RMS(Cart)= 0.06810620 RMS(Int)= 0.04786409 Iteration 6 RMS(Cart)= 0.03301912 RMS(Int)= 0.04458923 Iteration 7 RMS(Cart)= 0.00641735 RMS(Int)= 0.04458009 Iteration 8 RMS(Cart)= 0.00390436 RMS(Int)= 0.04466308 Iteration 9 RMS(Cart)= 0.00247790 RMS(Int)= 0.04474722 Iteration 10 RMS(Cart)= 0.00156691 RMS(Int)= 0.04481334 Iteration 11 RMS(Cart)= 0.00098808 RMS(Int)= 0.04486021 Iteration 12 RMS(Cart)= 0.00062182 RMS(Int)= 0.04489176 Iteration 13 RMS(Cart)= 0.00039080 RMS(Int)= 0.04491239 Iteration 14 RMS(Cart)= 0.00024539 RMS(Int)= 0.04492567 Iteration 15 RMS(Cart)= 0.00015400 RMS(Int)= 0.04493413 Iteration 16 RMS(Cart)= 0.00009662 RMS(Int)= 0.04493949 Iteration 17 RMS(Cart)= 0.00006060 RMS(Int)= 0.04494287 Iteration 18 RMS(Cart)= 0.00003800 RMS(Int)= 0.04494499 Iteration 19 RMS(Cart)= 0.00002383 RMS(Int)= 0.04494633 Iteration 20 RMS(Cart)= 0.00001494 RMS(Int)= 0.04494717 Iteration 21 RMS(Cart)= 0.00000937 RMS(Int)= 0.04494770 Iteration 22 RMS(Cart)= 0.00000588 RMS(Int)= 0.04494803 Iteration 23 RMS(Cart)= 0.00000368 RMS(Int)= 0.04494823 Iteration 24 RMS(Cart)= 0.00000231 RMS(Int)= 0.04494836 Iteration 25 RMS(Cart)= 0.00000145 RMS(Int)= 0.04494845 Iteration 26 RMS(Cart)= 0.00000091 RMS(Int)= 0.04494850 ITry= 6 IFail=0 DXMaxC= 2.96D+00 DCOld= 3.35D+00 DXMaxT= 1.24D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53377 0.00034 -0.00275 0.00252 -0.01966 2.51410 R2 2.86269 -0.00021 -0.00712 -0.00191 -0.01524 2.84745 R3 2.03760 -0.00011 -0.00096 -0.00170 -0.00181 2.03579 R4 2.86170 0.00021 -0.01181 -0.00597 -0.02278 2.83892 R5 2.03689 0.00016 0.00219 0.00455 0.00446 2.04136 R6 2.93782 -0.00032 0.00369 0.01900 0.01425 2.95207 R7 2.93619 0.00006 -0.01343 -0.00611 -0.01050 2.92569 R8 2.09116 0.00023 -0.00899 -0.00687 -0.01243 2.07874 R9 2.93701 -0.00012 -0.03259 -0.02184 -0.04418 2.89283 R10 2.93541 0.00029 0.00462 0.01456 0.01753 2.95294 R11 2.09210 0.00000 0.00462 0.00749 0.00837 2.10047 R12 2.94132 -0.00098 -0.03315 -0.03478 -0.05044 2.89088 R13 2.72908 -0.00038 0.03135 0.04957 0.05917 2.78826 R14 2.08993 -0.00034 -0.01458 -0.01556 -0.02236 2.06757 R15 2.73484 -0.00298 0.00460 -0.00181 0.00159 2.73643 R16 2.09311 -0.00116 0.00542 0.00167 0.00625 2.09937 R17 2.92185 0.00003 -0.00507 0.00025 0.01257 2.93441 R18 2.08322 0.00012 -0.00365 -0.00250 -0.00490 2.07831 R19 2.08699 0.00009 -0.00171 -0.00090 -0.00216 2.08483 R20 2.08355 0.00009 -0.00187 -0.00106 -0.00240 2.08115 R21 2.08755 0.00004 0.00289 0.00393 0.00485 2.09240 R22 2.71828 -0.00099 -0.03236 -0.03296 -0.03962 2.67866 R23 2.72085 -0.00161 0.02537 0.02515 0.02862 2.74947 R24 2.08119 -0.00099 0.00046 -0.00548 -0.00228 2.07891 R25 2.08063 -0.00058 0.00434 0.00382 0.00625 2.08688 A1 2.00012 -0.00006 -0.01468 -0.01444 -0.01811 1.98201 A2 2.20549 0.00008 0.00549 0.00563 0.00632 2.21181 A3 2.07751 -0.00002 0.00932 0.00913 0.01184 2.08935 A4 2.00244 -0.00015 0.00837 0.00802 0.01647 2.01891 A5 2.20495 0.00005 -0.00123 -0.00171 -0.00419 2.20077 A6 2.07577 0.00011 -0.00713 -0.00624 -0.01229 2.06349 A7 1.89649 -0.00013 0.00633 0.01031 0.02532 1.92181 A8 1.87683 0.00004 0.00633 -0.00164 0.00571 1.88254 A9 1.95690 0.00006 -0.00902 -0.00646 -0.02306 1.93385 A10 1.84932 0.00010 -0.01755 -0.01486 -0.03928 1.81004 A11 1.92859 0.00000 -0.01521 -0.02042 -0.02498 1.90360 A12 1.95140 -0.00006 0.02888 0.03280 0.05626 2.00766 A13 1.89285 -0.00022 0.00668 0.00999 0.02453 1.91738 A14 1.87561 0.00020 -0.00131 -0.00457 -0.00275 1.87287 A15 1.96035 -0.00003 0.01763 0.01560 0.01394 1.97429 A16 1.85487 0.00005 0.00619 0.00745 -0.00616 1.84871 A17 1.92671 0.00013 0.00783 0.01494 0.01550 1.94221 A18 1.94921 -0.00013 -0.03675 -0.04309 -0.04649 1.90272 A19 1.91373 0.00022 -0.01047 -0.01038 -0.01370 1.90003 A20 1.91530 0.00037 0.02073 0.05632 0.08707 2.00237 A21 1.96541 -0.00032 0.03550 0.03600 0.02664 1.99205 A22 1.83945 0.00014 -0.00653 -0.02175 -0.08924 1.75021 A23 1.99395 -0.00013 0.06377 0.06732 0.11976 2.11371 A24 1.82876 -0.00024 -0.11009 -0.13506 -0.14682 1.68194 A25 1.91577 0.00011 0.01590 0.01645 0.01806 1.93383 A26 1.91479 0.00062 -0.01215 0.03433 0.05138 1.96617 A27 1.95779 -0.00006 -0.00510 -0.00808 -0.03339 1.92439 A28 1.84595 -0.00033 0.00492 -0.01149 -0.07318 1.77277 A29 1.99073 0.00000 0.01435 0.02098 0.06296 2.05369 A30 1.83264 -0.00033 -0.02016 -0.05401 -0.02808 1.80456 A31 1.91644 0.00005 -0.01986 -0.01879 -0.03301 1.88343 A32 1.92757 -0.00010 0.00821 0.00898 0.01384 1.94142 A33 1.90611 0.00005 0.01090 0.01456 0.01929 1.92540 A34 1.93443 -0.00005 0.00405 0.00508 0.01230 1.94673 A35 1.92438 0.00006 0.00463 0.00389 0.00338 1.92776 A36 1.85395 -0.00002 -0.00708 -0.01298 -0.01433 1.83963 A37 1.92059 -0.00019 0.01299 0.01129 0.01299 1.93358 A38 1.92737 0.00000 -0.00432 -0.00805 -0.00696 1.92042 A39 1.90465 0.00009 -0.01348 -0.01112 -0.01710 1.88754 A40 1.93404 0.00000 -0.00161 -0.00164 0.00341 1.93744 A41 1.92369 0.00013 0.00275 0.00415 0.00239 1.92608 A42 1.85228 -0.00001 0.00296 0.00484 0.00436 1.85664 A43 1.92396 -0.00069 -0.00446 -0.03630 -0.30880 1.61515 A44 1.91540 0.00091 -0.02031 -0.04823 -0.34304 1.57236 A45 1.89044 -0.00018 -0.01325 -0.06385 -0.26333 1.62710 A46 1.87941 -0.00027 -0.02224 -0.03079 0.03281 1.91222 A47 1.89307 0.00058 0.03747 0.08007 0.09181 1.98489 A48 1.88172 -0.00059 -0.02808 -0.05408 0.01820 1.89991 A49 1.89581 0.00037 -0.00198 0.02285 0.02998 1.92579 A50 2.01992 0.00008 0.02564 0.03727 0.04353 2.06345 D1 -0.00711 0.00013 -0.01013 0.00009 -0.00944 -0.01655 D2 3.12705 0.00009 -0.00840 0.01059 -0.00948 3.11757 D3 -3.13569 0.00004 -0.02109 -0.02977 -0.02842 3.11908 D4 -0.00153 -0.00001 -0.01936 -0.01927 -0.02846 -0.02999 D5 -0.99218 -0.00005 -0.01014 -0.01428 -0.00283 -0.99501 D6 1.00625 0.00000 -0.00027 -0.00295 0.00085 1.00710 D7 -3.12637 -0.00004 -0.03605 -0.05031 -0.05052 3.10629 D8 2.13743 0.00004 -0.00006 0.01321 0.01466 2.15209 D9 -2.14733 0.00009 0.00981 0.02453 0.01834 -2.12898 D10 0.00323 0.00004 -0.02597 -0.02283 -0.03303 -0.02979 D11 0.99508 -0.00006 -0.02351 -0.03443 -0.05353 0.94155 D12 -0.99931 -0.00014 -0.00942 -0.02138 -0.02312 -1.02244 D13 3.13192 -0.00012 -0.04429 -0.05732 -0.08291 3.04902 D14 -2.13967 -0.00002 -0.02512 -0.04411 -0.05352 -2.19319 D15 2.14912 -0.00009 -0.01104 -0.03106 -0.02311 2.12601 D16 -0.00283 -0.00008 -0.04590 -0.06700 -0.08289 -0.08572 D17 -0.92987 -0.00007 0.05366 0.05475 0.09734 -0.83253 D18 1.09140 -0.00005 0.06176 0.06994 0.04865 1.14005 D19 3.12106 -0.00011 0.02597 0.02003 0.02501 -3.13712 D20 1.08245 -0.00004 0.05509 0.05020 0.09536 1.17781 D21 3.10373 -0.00002 0.06319 0.06539 0.04667 -3.13279 D22 -1.14980 -0.00008 0.02740 0.01548 0.02303 -1.12677 D23 -3.08378 -0.00005 0.07062 0.06921 0.12571 -2.95807 D24 -1.06250 -0.00003 0.07872 0.08440 0.07702 -0.98548 D25 0.96716 -0.00009 0.04293 0.03449 0.05338 1.02054 D26 0.95535 0.00009 0.01219 0.01811 0.01865 0.97399 D27 3.09380 0.00001 0.00942 0.01784 0.02090 3.11470 D28 -1.15671 -0.00004 0.01196 0.01585 0.02324 -1.13347 D29 -1.07034 0.00017 0.01052 0.01432 0.00626 -1.06408 D30 1.06811 0.00009 0.00775 0.01405 0.00851 1.07662 D31 3.10079 0.00004 0.01030 0.01207 0.01085 3.11165 D32 3.11066 0.00015 0.02367 0.02997 0.03125 -3.14127 D33 -1.03407 0.00006 0.02090 0.02971 0.03350 -1.00057 D34 0.99861 0.00001 0.02345 0.02772 0.03584 1.03445 D35 0.95484 0.00021 0.04848 0.04393 0.05584 1.01069 D36 -1.05773 -0.00029 0.05051 0.04416 0.12403 -0.93370 D37 -3.08750 -0.00003 0.15219 0.15383 0.23592 -2.85158 D38 -1.05715 0.00006 0.04367 0.04065 0.05037 -1.00678 D39 -3.06972 -0.00044 0.04571 0.04088 0.11855 -2.95117 D40 1.18370 -0.00018 0.14739 0.15055 0.23044 1.41413 D41 3.10940 0.00011 0.07984 0.07967 0.10150 -3.07229 D42 1.09683 -0.00039 0.08188 0.07991 0.16968 1.26651 D43 -0.93294 -0.00013 0.18356 0.18958 0.28157 -0.65137 D44 -0.94951 -0.00010 0.00339 0.00122 0.00640 -0.94311 D45 -3.09013 0.00003 -0.00046 0.00107 -0.00200 -3.09213 D46 1.16337 0.00000 0.00637 0.00634 0.00647 1.16983 D47 1.07413 -0.00023 0.01350 0.01421 0.03030 1.10443 D48 -1.06649 -0.00010 0.00965 0.01406 0.02190 -1.04458 D49 -3.09617 -0.00013 0.01648 0.01933 0.03037 -3.06581 D50 -3.10690 -0.00012 0.00588 0.01247 0.01970 -3.08720 D51 1.03567 0.00002 0.00203 0.01232 0.01130 1.04697 D52 -0.99402 -0.00002 0.00886 0.01759 0.01976 -0.97425 D53 -0.01709 -0.00003 -0.05837 -0.05383 -0.08578 -0.10287 D54 -2.08151 -0.00063 -0.05493 -0.09638 -0.11385 -2.19535 D55 2.19675 -0.00002 -0.04101 -0.03466 -0.06339 2.13336 D56 2.04328 0.00059 -0.04288 -0.00487 -0.03875 2.00453 D57 -0.02114 -0.00001 -0.03944 -0.04742 -0.06681 -0.08795 D58 -2.02607 0.00060 -0.02552 0.01430 -0.01636 -2.04242 D59 -2.24207 0.00032 -0.14713 -0.14741 -0.22231 -2.46438 D60 1.97670 -0.00028 -0.14369 -0.18995 -0.25038 1.72632 D61 -0.02823 0.00033 -0.12977 -0.12823 -0.19992 -0.22815 D62 1.99899 -0.00010 -0.33539 -0.70798 -0.64043 1.35856 D63 -0.06033 -0.00062 -0.32992 -0.71207 -0.61341 -0.67373 D64 -2.16995 -0.00042 -0.34626 -0.71390 -0.65522 -2.82517 D65 -1.97012 0.00043 0.37866 0.75522 0.68762 -1.28250 D66 0.09495 0.00070 0.39395 0.78584 0.69199 0.78695 D67 2.20587 0.00037 0.40289 0.77788 0.71755 2.92342 D68 -0.00527 -0.00004 -0.01364 -0.01440 -0.02044 -0.02570 D69 2.13142 -0.00018 -0.01133 -0.01799 -0.01798 2.11344 D70 -2.10669 -0.00011 -0.00698 -0.01047 -0.00902 -2.11571 D71 -2.13965 0.00007 -0.01324 -0.01636 -0.02350 -2.16315 D72 -0.00296 -0.00006 -0.01093 -0.01995 -0.02104 -0.02400 D73 2.04211 0.00000 -0.00658 -0.01244 -0.01208 2.03003 D74 2.09575 0.00009 -0.00986 -0.00588 -0.01547 2.08028 D75 -2.05075 -0.00004 -0.00755 -0.00947 -0.01301 -2.06376 D76 -0.00568 0.00002 -0.00320 -0.00195 -0.00405 -0.00973 D77 0.12101 0.00101 0.58437 1.22002 1.11536 1.23637 D78 2.15159 0.00007 0.53240 1.10708 1.02768 -3.10391 D79 -1.93358 0.00035 0.57343 1.18406 1.18211 -0.75146 D80 -0.13482 -0.00114 -0.60834 -1.24636 -1.15432 -1.28914 D81 -2.16392 -0.00041 -0.56006 -1.14832 -1.07894 3.04033 D82 1.91802 -0.00035 -0.57217 -1.17386 -1.16882 0.74919 Item Value Threshold Converged? Maximum Force 0.002977 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 2.958368 0.001800 NO RMS Displacement 0.372399 0.001200 NO Predicted change in Energy=-3.016624D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851092 0.651827 1.211468 2 6 0 -1.828938 -0.678227 1.232594 3 6 0 -0.692061 -1.322129 0.491120 4 6 0 -0.699914 1.261437 0.454085 5 6 0 0.626360 0.782101 1.049603 6 6 0 0.670810 -0.745962 0.992099 7 6 0 -0.765415 -0.860087 -0.984712 8 6 0 -0.747191 0.692550 -1.000541 9 1 0 0.108071 1.071435 -1.581765 10 1 0 -1.657920 1.083418 -1.494295 11 1 0 0.062223 -1.279653 -1.575078 12 1 0 -1.686009 -1.239677 -1.459645 13 1 0 -2.590518 1.291101 1.664392 14 1 0 -2.540638 -1.318698 1.732789 15 1 0 -0.697250 -2.412240 0.638341 16 1 0 -0.744941 2.371194 0.410628 17 8 0 0.762970 0.994966 2.503245 18 8 0 0.943611 -1.080851 2.374234 19 6 0 -0.058709 -0.119296 2.807431 20 1 0 1.491762 1.384183 0.756936 21 1 0 1.513165 -1.217194 0.442045 22 1 0 -0.181058 -0.200015 3.897735 23 1 0 -0.960198 -0.192740 2.173821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330407 0.000000 3 C 2.399741 1.502292 0.000000 4 C 1.506806 2.375514 2.583843 0.000000 5 C 2.486150 2.862609 2.545176 1.530819 0.000000 6 C 2.891700 2.512203 1.562167 2.489576 1.529790 7 C 2.878851 2.465887 1.548207 2.564233 2.961800 8 C 2.472497 2.834801 2.507394 1.562628 2.469363 9 H 3.437520 3.838482 3.265917 2.198552 2.697487 10 H 2.746769 3.250933 3.265182 2.178452 3.432221 11 H 3.893100 3.438201 2.199983 3.339984 3.384971 12 H 3.277177 2.753871 2.190940 3.300049 3.966228 13 H 1.077293 2.155159 3.436521 2.245018 3.314415 14 H 2.151795 1.080239 2.226879 3.417667 3.861344 15 H 3.323904 2.154218 1.100020 3.678296 3.482082 16 H 2.195709 3.339109 3.694578 1.111520 2.194077 17 O 2.935942 3.336482 3.396276 2.531815 1.475482 18 O 3.487774 3.025306 2.505944 3.445934 2.307789 19 C 2.520787 2.434384 2.685747 2.802820 2.090884 20 H 3.452191 3.937872 3.487674 2.215904 1.094111 21 H 3.924727 3.476364 2.208267 3.322872 2.269963 22 H 3.275772 3.169727 3.622884 3.776742 3.119028 23 H 1.559843 1.369786 2.044235 2.267128 2.175166 6 7 8 9 10 6 C 0.000000 7 C 2.446129 0.000000 8 C 2.837368 1.552824 0.000000 9 H 3.200684 2.202323 1.101295 0.000000 10 H 3.866751 2.198511 1.107248 1.768197 0.000000 11 H 2.691765 1.099797 2.207901 2.351544 2.923956 12 H 3.436481 1.103242 2.196737 2.928289 2.323523 13 H 3.903570 3.869930 3.295145 4.227076 3.300026 14 H 3.345153 3.278193 3.838315 4.869771 4.118668 15 H 2.184769 2.246804 3.511146 4.208730 4.206025 16 H 3.472624 3.519740 2.193000 2.527179 2.473990 17 O 2.307138 4.235921 3.827343 4.137879 4.674276 18 O 1.448058 3.775186 4.170476 4.580436 5.139800 19 C 2.054347 3.927920 3.953954 4.550901 4.744348 20 H 2.294947 3.628352 2.929163 2.735313 3.883169 21 H 1.110937 2.712027 3.292019 3.362725 4.370127 22 H 3.076762 4.961397 5.011017 5.632505 5.736054 23 H 2.088710 3.234134 3.302376 4.104116 3.945943 11 12 13 14 15 11 H 0.000000 12 H 1.752495 0.000000 13 H 4.913245 4.120993 0.000000 14 H 4.209322 3.305794 2.611172 0.000000 15 H 2.599764 2.598864 4.283921 2.406602 0.000000 16 H 4.233583 4.173957 2.478846 4.311374 4.789089 17 O 4.722039 5.166781 3.469474 4.106150 4.149598 18 O 4.051349 4.651748 4.315102 3.550777 2.734656 19 C 4.535134 4.702266 3.115416 2.958614 3.220292 20 H 3.818101 4.679328 4.182960 4.951577 4.383910 21 H 2.485542 3.721780 4.962448 4.255543 2.520437 22 H 5.583591 5.661034 3.607873 3.392059 3.972914 23 H 4.034968 3.850319 2.262575 1.989995 2.711645 16 17 18 19 20 16 H 0.000000 17 O 2.923499 0.000000 18 O 4.315504 2.087653 0.000000 19 C 3.523935 1.417485 1.454955 0.000000 20 H 2.469203 1.931896 2.998753 2.978077 0.000000 21 H 4.239878 3.115283 2.018994 3.044868 2.620454 22 H 4.369096 2.064891 2.088494 1.100113 3.895207 23 H 3.119126 2.118602 2.110307 1.104327 3.241352 21 22 23 21 H 0.000000 22 H 3.980809 0.000000 23 H 3.188429 1.891823 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519942 0.830886 1.380281 2 6 0 -0.489614 -0.493775 1.500015 3 6 0 -0.622960 -1.266371 0.218534 4 6 0 -0.662101 1.303875 -0.043283 5 6 0 0.478183 0.740038 -0.894897 6 6 0 0.449210 -0.787209 -0.811622 7 6 0 -1.966960 -0.867848 -0.438571 8 6 0 -1.974204 0.675105 -0.613232 9 1 0 -2.096189 0.951992 -1.672148 10 1 0 -2.832555 1.119818 -0.073360 11 1 0 -2.108970 -1.383654 -1.399471 12 1 0 -2.812364 -1.188215 0.193726 13 1 0 -0.459470 1.551470 2.178820 14 1 0 -0.373099 -1.047063 2.420457 15 1 0 -0.493581 -2.344101 0.396868 16 1 0 -0.722562 2.410231 -0.131589 17 8 0 1.830953 1.006752 -0.369610 18 8 0 1.801858 -1.080633 -0.386045 19 6 0 1.723319 -0.017594 0.604245 20 1 0 0.616720 1.251410 -1.852176 21 1 0 0.349811 -1.353855 -1.761998 22 1 0 2.634590 -0.037444 1.220231 23 1 0 0.745589 -0.042188 1.117059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484670 1.2692849 1.1814821 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 396.6728803311 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999347 0.033440 0.013665 0.001188 Ang= 4.14 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) = 0.551779117886E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0015 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 -0.047806515 0.061726447 -0.047134829 2 6 -0.070077963 -0.056544435 -0.055776084 3 6 0.012407223 -0.013872836 -0.021691746 4 6 -0.002720522 0.018421073 -0.020598260 5 6 0.034199457 0.040443819 -0.005379445 6 6 0.045627142 -0.043511053 -0.032359635 7 6 -0.004558182 0.004572829 0.000024023 8 6 -0.003640219 -0.001135644 -0.002045663 9 1 0.000605190 -0.000376979 -0.000047623 10 1 0.001280884 -0.001319917 -0.000565453 11 1 0.001725360 0.000188956 0.000065783 12 1 -0.000841144 0.000030637 0.000313913 13 1 -0.002533646 0.002743692 0.000233193 14 1 -0.005841509 -0.003032538 -0.001246084 15 1 0.000188273 -0.005155445 -0.004429808 16 1 -0.000898333 -0.000433901 0.002858206 17 8 -0.033176581 0.039331216 -0.016315577 18 8 -0.029282566 -0.034268217 -0.013007332 19 6 0.063060143 -0.011957129 0.135925897 20 1 0.005716154 -0.003031395 -0.015846936 21 1 -0.000816219 0.005179632 -0.001820835 22 1 0.001106611 0.000544352 -0.003251897 23 1 0.036276963 0.001456834 0.102096192 ------------------------------------------------------------------- Cartesian Forces: Max 0.135925897 RMS 0.031611652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157807040 RMS 0.040748047 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 4 6 5 DE= 1.68D-01 DEPred=-3.02D-02 R=-5.57D+00 Trust test=-5.57D+00 RLast= 3.34D+00 DXMaxT set to 6.18D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74819. Iteration 1 RMS(Cart)= 0.09881878 RMS(Int)= 0.13509185 Iteration 2 RMS(Cart)= 0.08925867 RMS(Int)= 0.08178558 Iteration 3 RMS(Cart)= 0.07670775 RMS(Int)= 0.03294166 Iteration 4 RMS(Cart)= 0.04758831 RMS(Int)= 0.00859700 Iteration 5 RMS(Cart)= 0.00326949 RMS(Int)= 0.00797870 Iteration 6 RMS(Cart)= 0.00000948 RMS(Int)= 0.00797870 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.00797870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51410 0.07412 0.01471 0.00000 0.01731 2.53142 R2 2.84745 0.02041 0.01140 0.00000 0.01249 2.85994 R3 2.03579 0.00347 0.00135 0.00000 0.00135 2.03714 R4 2.83892 0.03408 0.01704 0.00000 0.01812 2.85704 R5 2.04136 0.00507 -0.00334 0.00000 -0.00334 2.03802 R6 2.95207 0.08470 -0.01066 0.00000 -0.01025 2.94182 R7 2.92569 -0.00369 0.00786 0.00000 0.00647 2.93216 R8 2.07874 0.00452 0.00930 0.00000 0.00930 2.08803 R9 2.89283 0.08531 0.03306 0.00000 0.03362 2.92645 R10 2.95294 0.00008 -0.01312 0.00000 -0.01448 2.93846 R11 2.10047 -0.00051 -0.00626 0.00000 -0.00626 2.09421 R12 2.89088 0.09011 0.03774 0.00000 0.03845 2.92933 R13 2.78826 0.10799 -0.04427 0.00000 -0.04505 2.74321 R14 2.06757 0.00709 0.01673 0.00000 0.01673 2.08430 R15 2.73643 0.11062 -0.00119 0.00000 -0.00088 2.73555 R16 2.09937 -0.00191 -0.00468 0.00000 -0.00468 2.09469 R17 2.93441 -0.01273 -0.00940 0.00000 -0.01345 2.92096 R18 2.07831 0.00119 0.00367 0.00000 0.00367 2.08198 R19 2.08483 0.00056 0.00162 0.00000 0.00162 2.08644 R20 2.08115 0.00037 0.00180 0.00000 0.00180 2.08294 R21 2.09240 -0.00127 -0.00363 0.00000 -0.00363 2.08877 R22 2.67866 -0.00142 0.02964 0.00000 0.02947 2.70813 R23 2.74947 -0.00165 -0.02141 0.00000 -0.01999 2.72948 R24 2.07891 -0.00339 0.00171 0.00000 0.00171 2.08062 R25 2.08688 -0.08829 -0.00468 0.00000 -0.00468 2.08220 A1 1.98201 -0.00523 0.01355 0.00000 0.01274 1.99475 A2 2.21181 0.00357 -0.00473 0.00000 -0.00430 2.20751 A3 2.08935 0.00169 -0.00886 0.00000 -0.00845 2.08091 A4 2.01891 -0.00888 -0.01232 0.00000 -0.01322 2.00569 A5 2.20077 0.00425 0.00313 0.00000 0.00359 2.20436 A6 2.06349 0.00457 0.00919 0.00000 0.00964 2.07313 A7 1.92181 0.06452 -0.01894 0.00000 -0.02103 1.90078 A8 1.88254 -0.03664 -0.00427 0.00000 -0.00429 1.87825 A9 1.93385 0.00120 0.01725 0.00000 0.01912 1.95296 A10 1.81004 -0.02296 0.02939 0.00000 0.03240 1.84244 A11 1.90360 -0.00865 0.01869 0.00000 0.01812 1.92172 A12 2.00766 0.00547 -0.04209 0.00000 -0.04433 1.96334 A13 1.91738 0.06758 -0.01835 0.00000 -0.02045 1.89692 A14 1.87287 -0.03374 0.00205 0.00000 0.00197 1.87484 A15 1.97429 -0.00655 -0.01043 0.00000 -0.00845 1.96584 A16 1.84871 -0.02418 0.00461 0.00000 0.00798 1.85669 A17 1.94221 -0.01405 -0.01160 0.00000 -0.01201 1.93021 A18 1.90272 0.00815 0.03478 0.00000 0.03242 1.93514 A19 1.90003 -0.01506 0.01025 0.00000 0.00953 1.90957 A20 2.00237 0.10537 -0.06515 0.00000 -0.07356 1.92881 A21 1.99205 -0.03053 -0.01993 0.00000 -0.01572 1.97633 A22 1.75021 -0.03006 0.06677 0.00000 0.08142 1.83163 A23 2.11371 0.02290 -0.08960 0.00000 -0.09257 2.02114 A24 1.68194 -0.03613 0.10985 0.00000 0.10397 1.78591 A25 1.93383 -0.01666 -0.01351 0.00000 -0.01306 1.92077 A26 1.96617 0.10779 -0.03844 0.00000 -0.04924 1.91694 A27 1.92439 -0.03537 0.02499 0.00000 0.02868 1.95308 A28 1.77277 -0.03950 0.05475 0.00000 0.07058 1.84335 A29 2.05369 0.02551 -0.04710 0.00000 -0.05269 2.00100 A30 1.80456 -0.03058 0.02101 0.00000 0.01713 1.82169 A31 1.88343 0.01273 0.02470 0.00000 0.02537 1.90880 A32 1.94142 -0.00483 -0.01036 0.00000 -0.01058 1.93084 A33 1.92540 -0.00326 -0.01443 0.00000 -0.01462 1.91078 A34 1.94673 -0.00306 -0.00920 0.00000 -0.01017 1.93657 A35 1.92776 -0.00488 -0.00253 0.00000 -0.00202 1.92574 A36 1.83963 0.00266 0.01072 0.00000 0.01086 1.85049 A37 1.93358 0.01404 -0.00972 0.00000 -0.00889 1.92469 A38 1.92042 -0.00405 0.00520 0.00000 0.00502 1.92544 A39 1.88754 -0.00367 0.01280 0.00000 0.01250 1.90005 A40 1.93744 -0.00473 -0.00255 0.00000 -0.00352 1.93392 A41 1.92608 -0.00441 -0.00179 0.00000 -0.00131 1.92477 A42 1.85664 0.00224 -0.00326 0.00000 -0.00311 1.85353 A43 1.61515 0.15450 0.23104 0.00000 0.28244 1.89759 A44 1.57236 0.15781 0.25666 0.00000 0.30968 1.88204 A45 1.62710 -0.02949 0.19702 0.00000 0.24236 1.86947 A46 1.91222 0.05205 -0.02454 0.00000 -0.03323 1.87899 A47 1.98489 -0.02185 -0.06869 0.00000 -0.07822 1.90667 A48 1.89991 0.05373 -0.01362 0.00000 -0.02323 1.87669 A49 1.92579 -0.01967 -0.02243 0.00000 -0.03277 1.89302 A50 2.06345 -0.03059 -0.03257 0.00000 -0.03085 2.03261 D1 -0.01655 0.00334 0.00706 0.00000 0.00698 -0.00957 D2 3.11757 -0.00693 0.00709 0.00000 0.00841 3.12598 D3 3.11908 0.00930 0.02126 0.00000 0.01982 3.13889 D4 -0.02999 -0.00098 0.02129 0.00000 0.02124 -0.00874 D5 -0.99501 0.02294 0.00212 0.00000 -0.00097 -0.99598 D6 1.00710 0.01060 -0.00064 0.00000 -0.00090 1.00621 D7 3.10629 -0.00605 0.03780 0.00000 0.03576 -3.14113 D8 2.15209 0.01743 -0.01097 0.00000 -0.01281 2.13928 D9 -2.12898 0.00509 -0.01372 0.00000 -0.01273 -2.14171 D10 -0.02979 -0.01155 0.02471 0.00000 0.02392 -0.00587 D11 0.94155 -0.03046 0.04005 0.00000 0.04293 0.98447 D12 -1.02244 -0.01633 0.01730 0.00000 0.01769 -1.00475 D13 3.04902 0.00206 0.06203 0.00000 0.06402 3.11303 D14 -2.19319 -0.02104 0.04004 0.00000 0.04163 -2.15156 D15 2.12601 -0.00691 0.01729 0.00000 0.01639 2.14240 D16 -0.08572 0.01148 0.06202 0.00000 0.06272 -0.02300 D17 -0.83253 0.02977 -0.07283 0.00000 -0.07610 -0.90864 D18 1.14005 0.03438 -0.03640 0.00000 -0.02645 1.11360 D19 -3.13712 0.03893 -0.01871 0.00000 -0.01777 3.12829 D20 1.17781 0.00410 -0.07134 0.00000 -0.07396 1.10385 D21 -3.13279 0.00872 -0.03492 0.00000 -0.02431 3.12609 D22 -1.12677 0.01326 -0.01723 0.00000 -0.01563 -1.14241 D23 -2.95807 -0.00702 -0.09405 0.00000 -0.09796 -3.05602 D24 -0.98548 -0.00241 -0.05763 0.00000 -0.04830 -1.03378 D25 1.02054 0.00214 -0.03994 0.00000 -0.03963 0.98091 D26 0.97399 0.02172 -0.01395 0.00000 -0.01327 0.96072 D27 3.11470 0.02337 -0.01564 0.00000 -0.01581 3.09889 D28 -1.13347 0.02170 -0.01739 0.00000 -0.01770 -1.15117 D29 -1.06408 -0.02459 -0.00468 0.00000 -0.00309 -1.06717 D30 1.07662 -0.02294 -0.00637 0.00000 -0.00563 1.07099 D31 3.11165 -0.02461 -0.00812 0.00000 -0.00753 3.10412 D32 -3.14127 -0.00155 -0.02338 0.00000 -0.02208 3.11983 D33 -1.00057 0.00010 -0.02507 0.00000 -0.02462 -1.02519 D34 1.03445 -0.00157 -0.02682 0.00000 -0.02652 1.00794 D35 1.01069 -0.02517 -0.04178 0.00000 -0.03886 0.97183 D36 -0.93370 -0.03644 -0.09280 0.00000 -0.10286 -1.03657 D37 -2.85158 -0.03823 -0.17651 0.00000 -0.17676 -3.02834 D38 -1.00678 -0.00576 -0.03768 0.00000 -0.03538 -1.04216 D39 -2.95117 -0.01703 -0.08870 0.00000 -0.09938 -3.05055 D40 1.41413 -0.01882 -0.17241 0.00000 -0.17327 1.24086 D41 -3.07229 0.00640 -0.07594 0.00000 -0.07260 3.13829 D42 1.26651 -0.00487 -0.12695 0.00000 -0.13661 1.12990 D43 -0.65137 -0.00667 -0.21067 0.00000 -0.21050 -0.86187 D44 -0.94311 -0.02461 -0.00479 0.00000 -0.00542 -0.94853 D45 -3.09213 -0.02540 0.00149 0.00000 0.00166 -3.09047 D46 1.16983 -0.02381 -0.00484 0.00000 -0.00453 1.16530 D47 1.10443 0.02501 -0.02267 0.00000 -0.02410 1.08033 D48 -1.04458 0.02422 -0.01639 0.00000 -0.01703 -1.06161 D49 -3.06581 0.02580 -0.02272 0.00000 -0.02321 -3.08902 D50 -3.08720 -0.00087 -0.01474 0.00000 -0.01611 -3.10330 D51 1.04697 -0.00166 -0.00846 0.00000 -0.00903 1.03794 D52 -0.97425 -0.00007 -0.01479 0.00000 -0.01522 -0.98947 D53 -0.10287 0.00399 0.06418 0.00000 0.06424 -0.03863 D54 -2.19535 -0.09176 0.08518 0.00000 0.08866 -2.10669 D55 2.13336 -0.04021 0.04743 0.00000 0.04782 2.18118 D56 2.00453 0.10216 0.02899 0.00000 0.02667 2.03120 D57 -0.08795 0.00642 0.04999 0.00000 0.05110 -0.03686 D58 -2.04242 0.05796 0.01224 0.00000 0.01025 -2.03217 D59 -2.46438 0.04591 0.16633 0.00000 0.16699 -2.29739 D60 1.72632 -0.04984 0.18733 0.00000 0.19141 1.91773 D61 -0.22815 0.00171 0.14958 0.00000 0.15057 -0.07758 D62 1.35856 0.03699 0.47916 0.00000 0.47605 1.83461 D63 -0.67373 0.02750 0.45894 0.00000 0.45153 -0.22220 D64 -2.82517 0.02159 0.49023 0.00000 0.48596 -2.33921 D65 -1.28250 -0.03062 -0.51447 0.00000 -0.50844 -1.79095 D66 0.78695 -0.02379 -0.51774 0.00000 -0.50728 0.27966 D67 2.92342 -0.02403 -0.53686 0.00000 -0.52766 2.39575 D68 -0.02570 -0.00053 0.01529 0.00000 0.01523 -0.01047 D69 2.11344 0.00080 0.01345 0.00000 0.01304 2.12649 D70 -2.11571 -0.00214 0.00675 0.00000 0.00621 -2.10950 D71 -2.16315 -0.00115 0.01758 0.00000 0.01794 -2.14521 D72 -0.02400 0.00019 0.01574 0.00000 0.01575 -0.00825 D73 2.03003 -0.00275 0.00904 0.00000 0.00892 2.03895 D74 2.08028 0.00053 0.01157 0.00000 0.01203 2.09231 D75 -2.06376 0.00187 0.00974 0.00000 0.00985 -2.05391 D76 -0.00973 -0.00108 0.00303 0.00000 0.00302 -0.00671 D77 1.23637 -0.11697 -0.83450 0.00000 -0.83263 0.40374 D78 -3.10391 -0.06049 -0.76890 0.00000 -0.76170 2.41757 D79 -0.75146 -0.07439 -0.88444 0.00000 -0.89182 -1.64329 D80 -1.28914 0.11690 0.86365 0.00000 0.86305 -0.42609 D81 3.04033 0.06181 0.80725 0.00000 0.80141 -2.44145 D82 0.74919 0.07495 0.87450 0.00000 0.88069 1.62988 Item Value Threshold Converged? Maximum Force 0.157807 0.000450 NO RMS Force 0.040748 0.000300 NO Maximum Displacement 2.358066 0.001800 NO RMS Displacement 0.293871 0.001200 NO Predicted change in Energy=-1.826623D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971777 0.622525 1.025497 2 6 0 -1.954653 -0.716920 1.031619 3 6 0 -0.752788 -1.341657 0.360044 4 6 0 -0.772369 1.257426 0.355613 5 6 0 0.512563 0.754153 1.058366 6 6 0 0.541011 -0.795494 1.031790 7 6 0 -0.711684 -0.826317 -1.102930 8 6 0 -0.714340 0.719386 -1.102148 9 1 0 0.175552 1.112695 -1.620169 10 1 0 -1.589338 1.101304 -1.659164 11 1 0 0.173950 -1.218588 -1.627906 12 1 0 -1.587795 -1.211257 -1.653641 13 1 0 -2.735737 1.255677 1.446910 14 1 0 -2.700590 -1.363002 1.466656 15 1 0 -0.774832 -2.444796 0.419132 16 1 0 -0.814342 2.364784 0.366453 17 8 0 0.492248 1.104095 2.467053 18 8 0 0.586169 -1.208245 2.418557 19 6 0 0.206973 -0.075050 3.229916 20 1 0 1.427875 1.257275 0.703966 21 1 0 1.455724 -1.233462 0.584384 22 1 0 0.861967 -0.066883 4.114874 23 1 0 -0.876667 -0.130204 3.421656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339569 0.000000 3 C 2.405572 1.511882 0.000000 4 C 1.513414 2.398504 2.599160 0.000000 5 C 2.488042 2.872617 2.545818 1.548612 0.000000 6 C 2.885295 2.496901 1.556745 2.529163 1.550136 7 C 2.866562 2.472496 1.551630 2.544212 2.944124 8 C 2.473339 2.855576 2.527328 1.554966 2.484818 9 H 3.442504 3.862285 3.287385 2.196181 2.723358 10 H 2.753705 3.267982 3.277968 2.179710 3.453038 11 H 3.877421 3.443210 2.196801 3.310666 3.349989 12 H 3.269247 2.754918 2.183842 3.285790 3.953394 13 H 1.078010 2.161874 3.443764 2.246273 3.309675 14 H 2.160580 1.078472 2.240308 3.437891 3.869547 15 H 3.347956 2.180062 1.104939 3.702767 3.507032 16 H 2.193048 3.352559 3.706957 1.108206 2.198534 17 O 2.895067 3.371037 3.459958 2.465958 1.451644 18 O 3.440265 2.936115 2.459285 3.490114 2.388837 19 C 3.176952 3.149148 3.280488 3.316055 2.344481 20 H 3.473316 3.930178 3.409989 2.227650 1.102963 21 H 3.922630 3.478146 2.222512 3.349814 2.250516 22 H 4.248487 4.226389 4.281499 4.307771 3.184089 23 H 2.739972 2.686739 3.294910 3.367048 2.880483 6 7 8 9 10 6 C 0.000000 7 C 2.475324 0.000000 8 C 2.902493 1.545706 0.000000 9 H 3.287497 2.194195 1.102245 0.000000 10 H 3.921411 2.189839 1.105328 1.765358 0.000000 11 H 2.718038 1.101737 2.195729 2.331297 2.914114 12 H 3.451988 1.104098 2.189624 2.917407 2.312568 13 H 3.888021 3.864346 3.297173 4.231195 3.314476 14 H 3.319511 3.293410 3.857498 4.891805 4.132606 15 H 2.197041 2.222641 3.511410 4.209242 4.190174 16 H 3.502430 3.514648 2.207742 2.548388 2.510004 17 O 2.381343 4.233287 3.787222 4.099482 4.621544 18 O 1.447592 3.772421 4.219295 4.676181 5.166687 19 C 2.337173 4.492425 4.499636 4.993500 5.339816 20 H 2.260057 3.490551 2.853149 2.644016 3.835660 21 H 1.108461 2.776770 3.371525 3.464584 4.444889 22 H 3.184225 5.502599 5.506386 5.895192 6.380679 23 H 2.857250 4.580793 4.605753 5.298297 5.276290 11 12 13 14 15 11 H 0.000000 12 H 1.761948 0.000000 13 H 4.903342 4.125161 0.000000 14 H 4.226127 3.316262 2.618990 0.000000 15 H 2.567905 2.545371 4.312189 2.444612 0.000000 16 H 4.218382 4.179363 2.467643 4.320273 4.810030 17 O 4.718565 5.164064 3.388739 4.157111 4.288834 18 O 4.067419 4.616159 4.248537 3.425325 2.716446 19 C 4.990712 5.325532 3.689103 3.636183 3.805278 20 H 3.624894 4.554803 4.229377 4.948916 4.317218 21 H 2.556833 3.777864 4.950566 4.250897 2.543623 22 H 5.897399 6.370769 4.670190 4.624370 4.689573 23 H 5.271286 5.237654 3.045723 2.944233 3.792473 16 17 18 19 20 16 H 0.000000 17 O 2.776515 0.000000 18 O 4.351907 2.314754 0.000000 19 C 3.898114 1.433082 1.444377 0.000000 20 H 2.523495 2.001833 3.118826 3.105819 0.000000 21 H 4.260054 3.152285 2.030012 3.146448 2.493761 22 H 4.772177 2.055041 2.063072 1.101016 3.702423 23 H 3.945011 2.075738 2.075637 1.101853 3.823852 21 22 23 21 H 0.000000 22 H 3.765344 0.000000 23 H 3.835014 1.872808 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579375 0.727645 1.443469 2 6 0 -0.560657 -0.611106 1.486371 3 6 0 -0.706040 -1.293485 0.145099 4 6 0 -0.730171 1.303903 0.052207 5 6 0 0.421312 0.768416 -0.834099 6 6 0 0.415363 -0.781445 -0.805546 7 6 0 -2.039000 -0.810557 -0.485419 8 6 0 -2.046693 0.733879 -0.547597 9 1 0 -2.177537 1.083311 -1.584767 10 1 0 -2.903223 1.136066 0.023675 11 1 0 -2.174164 -1.245990 -1.488391 12 1 0 -2.886504 -1.174370 0.121547 13 1 0 -0.493125 1.397112 2.283992 14 1 0 -0.448719 -1.220109 2.369370 15 1 0 -0.655007 -2.393597 0.234774 16 1 0 -0.741882 2.412041 0.048528 17 8 0 1.708303 1.148102 -0.280236 18 8 0 1.711408 -1.166636 -0.288419 19 6 0 2.304585 -0.003619 0.329445 20 1 0 0.450481 1.230032 -1.835391 21 1 0 0.363181 -1.261991 -1.803062 22 1 0 3.375110 -0.001150 0.072139 23 1 0 2.057767 -0.014857 1.403239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0285761 1.1803345 1.0701764 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 388.6114876352 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006911 -0.002565 0.000307 Ang= 0.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999498 -0.026174 -0.017852 -0.000686 Ang= -3.63 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) = -0.113376769346 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 -0.000327067 0.002077555 -0.000312600 2 6 -0.002227346 -0.002247821 0.000563743 3 6 0.002658419 0.000589182 -0.000695747 4 6 -0.000511054 0.002585957 -0.003533172 5 6 -0.000635394 0.003395767 0.005710284 6 6 0.000482192 -0.007283904 0.000921796 7 6 -0.001138575 0.000355938 -0.000200710 8 6 -0.000614263 0.000776045 -0.001198175 9 1 0.000236871 0.000095500 -0.000037997 10 1 0.000275131 -0.000278419 -0.000198830 11 1 0.000475642 -0.000174511 -0.000047094 12 1 -0.000276389 -0.000081535 -0.000039875 13 1 0.000046243 0.000158596 -0.000014821 14 1 -0.000440129 -0.000012085 -0.000240193 15 1 0.000227504 -0.001192613 -0.000917177 16 1 -0.000424869 -0.000231610 0.001010684 17 8 0.002182918 -0.000462480 -0.002071630 18 8 0.002392126 0.006029370 -0.001085275 19 6 -0.002121267 -0.004185532 0.004152191 20 1 0.000785100 -0.000883479 -0.003327038 21 1 -0.000899077 0.000761987 0.001176924 22 1 -0.000940566 -0.000144056 -0.001533060 23 1 0.000793851 0.000352149 0.001917772 ------------------------------------------------------------------- Cartesian Forces: Max 0.007283904 RMS 0.001955686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003766794 RMS 0.000976295 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00358 0.00592 0.01175 0.01593 Eigenvalues --- 0.01882 0.01923 0.02764 0.03219 0.03589 Eigenvalues --- 0.04156 0.04463 0.04554 0.04896 0.04916 Eigenvalues --- 0.04943 0.05080 0.05449 0.06602 0.06907 Eigenvalues --- 0.07589 0.07673 0.07781 0.07910 0.08358 Eigenvalues --- 0.08498 0.08722 0.09620 0.10019 0.10356 Eigenvalues --- 0.11408 0.11703 0.12361 0.16000 0.16007 Eigenvalues --- 0.16990 0.18440 0.22091 0.23754 0.24767 Eigenvalues --- 0.25746 0.26131 0.27595 0.27721 0.28379 Eigenvalues --- 0.29677 0.30870 0.32775 0.32903 0.33108 Eigenvalues --- 0.33153 0.33279 0.33291 0.33580 0.35881 Eigenvalues --- 0.36211 0.36221 0.36774 0.37228 0.37277 Eigenvalues --- 0.42671 0.47615 0.56064 RFO step: Lambda=-4.18274378D-04 EMin= 3.12934975D-03 Quartic linear search produced a step of -0.26272. Iteration 1 RMS(Cart)= 0.02378390 RMS(Int)= 0.00067271 Iteration 2 RMS(Cart)= 0.00047391 RMS(Int)= 0.00054370 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00054370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53142 0.00292 0.00062 0.00241 0.00315 2.53457 R2 2.85994 0.00060 0.00072 0.00027 0.00105 2.86098 R3 2.03714 0.00005 0.00012 -0.00009 0.00003 2.03717 R4 2.85704 0.00230 0.00122 0.00092 0.00219 2.85924 R5 2.03802 0.00021 -0.00030 0.00062 0.00033 2.03835 R6 2.94182 0.00141 -0.00105 -0.00064 -0.00165 2.94018 R7 2.93216 0.00093 0.00106 0.00001 0.00097 2.93312 R8 2.08803 0.00114 0.00082 0.00049 0.00131 2.08934 R9 2.92645 0.00299 0.00277 0.00019 0.00303 2.92949 R10 2.93846 0.00107 -0.00080 0.00075 -0.00015 2.93831 R11 2.09421 -0.00021 -0.00055 0.00001 -0.00054 2.09366 R12 2.92933 0.00252 0.00315 -0.00196 0.00120 2.93053 R13 2.74321 0.00070 -0.00371 0.00336 -0.00042 2.74279 R14 2.08430 0.00132 0.00148 -0.00090 0.00058 2.08488 R15 2.73555 -0.00054 -0.00019 -0.00226 -0.00245 2.73310 R16 2.09469 -0.00152 -0.00041 -0.00313 -0.00354 2.09115 R17 2.92096 0.00086 0.00023 0.00074 0.00069 2.92165 R18 2.08198 0.00047 0.00032 0.00024 0.00056 2.08254 R19 2.08644 0.00027 0.00014 0.00013 0.00027 2.08672 R20 2.08294 0.00024 0.00016 0.00014 0.00030 2.08324 R21 2.08877 -0.00021 -0.00032 -0.00003 -0.00035 2.08842 R22 2.70813 0.00267 0.00267 -0.00159 0.00116 2.70929 R23 2.72948 -0.00130 -0.00227 -0.00031 -0.00240 2.72707 R24 2.08062 -0.00179 0.00015 -0.00401 -0.00386 2.07676 R25 2.08220 -0.00046 -0.00041 -0.00137 -0.00178 2.08042 A1 1.99475 0.00022 0.00141 0.00028 0.00161 1.99636 A2 2.20751 0.00005 -0.00053 0.00027 -0.00023 2.20727 A3 2.08091 -0.00027 -0.00089 -0.00049 -0.00136 2.07955 A4 2.00569 -0.00047 -0.00085 -0.00083 -0.00176 2.00393 A5 2.20436 0.00008 0.00016 0.00036 0.00056 2.20492 A6 2.07313 0.00039 0.00070 0.00047 0.00120 2.07433 A7 1.90078 0.00089 -0.00113 0.00379 0.00254 1.90332 A8 1.87825 -0.00099 -0.00037 -0.00397 -0.00434 1.87392 A9 1.95296 0.00024 0.00103 0.00209 0.00322 1.95618 A10 1.84244 0.00016 0.00181 -0.00038 0.00162 1.84406 A11 1.92172 -0.00026 0.00180 -0.00150 0.00026 1.92198 A12 1.96334 -0.00003 -0.00313 -0.00005 -0.00333 1.96000 A13 1.89692 0.00016 -0.00107 0.00457 0.00337 1.90029 A14 1.87484 -0.00021 0.00020 -0.00180 -0.00159 1.87324 A15 1.96584 -0.00019 -0.00144 0.00038 -0.00094 1.96490 A16 1.85669 -0.00027 -0.00048 -0.00319 -0.00345 1.85324 A17 1.93021 0.00017 -0.00092 0.00075 -0.00020 1.93001 A18 1.93514 0.00033 0.00370 -0.00088 0.00266 1.93780 A19 1.90957 0.00039 0.00109 0.00062 0.00161 1.91117 A20 1.92881 0.00242 -0.00355 0.01474 0.01058 1.93939 A21 1.97633 -0.00120 -0.00287 -0.00494 -0.00761 1.96872 A22 1.83163 -0.00138 0.00205 -0.00168 0.00131 1.83294 A23 2.02114 -0.00041 -0.00714 -0.00250 -0.00981 2.01133 A24 1.78591 0.00039 0.01126 -0.00487 0.00608 1.79199 A25 1.92077 -0.00058 -0.00131 0.00085 -0.00047 1.92030 A26 1.91694 0.00279 -0.00056 0.01634 0.01507 1.93201 A27 1.95308 -0.00024 0.00124 -0.00189 -0.00045 1.95263 A28 1.84335 -0.00135 0.00068 -0.00682 -0.00513 1.83822 A29 2.00100 0.00003 -0.00270 -0.00114 -0.00414 1.99686 A30 1.82169 -0.00050 0.00288 -0.00679 -0.00418 1.81750 A31 1.90880 0.00085 0.00201 0.00098 0.00301 1.91181 A32 1.93084 -0.00056 -0.00086 -0.00057 -0.00143 1.92941 A33 1.91078 -0.00008 -0.00123 0.00000 -0.00124 1.90954 A34 1.93657 -0.00019 -0.00056 0.00007 -0.00055 1.93601 A35 1.92574 -0.00027 -0.00036 0.00004 -0.00027 1.92547 A36 1.85049 0.00021 0.00091 -0.00057 0.00034 1.85083 A37 1.92469 -0.00015 -0.00108 -0.00082 -0.00187 1.92282 A38 1.92544 0.00011 0.00051 -0.00158 -0.00108 1.92435 A39 1.90005 0.00017 0.00121 0.00125 0.00245 1.90250 A40 1.93392 -0.00011 0.00003 -0.00047 -0.00050 1.93342 A41 1.92477 0.00005 -0.00028 0.00088 0.00063 1.92540 A42 1.85353 -0.00005 -0.00033 0.00084 0.00052 1.85405 A43 1.89759 0.00232 0.00693 -0.00186 0.00865 1.90624 A44 1.88204 0.00377 0.00876 0.00450 0.01698 1.89902 A45 1.86947 -0.00356 0.00551 -0.01433 -0.00573 1.86373 A46 1.87899 0.00041 0.00011 -0.00364 -0.00428 1.87471 A47 1.90667 0.00148 -0.00357 0.01180 0.00761 1.91428 A48 1.87669 0.00033 0.00132 -0.00529 -0.00479 1.87190 A49 1.89302 0.00196 0.00073 0.00946 0.00958 1.90260 A50 2.03261 -0.00098 -0.00333 0.00015 -0.00312 2.02949 D1 -0.00957 0.00048 0.00065 0.00788 0.00853 -0.00104 D2 3.12598 0.00046 0.00028 0.00896 0.00932 3.13530 D3 3.13889 0.00035 0.00226 -0.00173 0.00044 3.13933 D4 -0.00874 0.00034 0.00190 -0.00066 0.00123 -0.00751 D5 -0.99598 0.00031 0.00100 -0.00034 0.00046 -0.99552 D6 1.00621 -0.00004 0.00001 -0.00271 -0.00271 1.00350 D7 -3.14113 0.00011 0.00388 -0.00482 -0.00107 3.14098 D8 2.13928 0.00043 -0.00049 0.00853 0.00791 2.14720 D9 -2.14171 0.00008 -0.00147 0.00615 0.00475 -2.13697 D10 -0.00587 0.00022 0.00239 0.00404 0.00639 0.00052 D11 0.98447 -0.00008 0.00279 -0.00788 -0.00492 0.97956 D12 -1.00475 -0.00020 0.00143 -0.00728 -0.00584 -1.01059 D13 3.11303 0.00036 0.00496 -0.00580 -0.00071 3.11233 D14 -2.15156 -0.00007 0.00312 -0.00887 -0.00565 -2.15721 D15 2.14240 -0.00019 0.00177 -0.00827 -0.00657 2.13584 D16 -0.02300 0.00037 0.00530 -0.00679 -0.00144 -0.02444 D17 -0.90864 0.00015 -0.00558 -0.00293 -0.00871 -0.91735 D18 1.11360 -0.00019 -0.00583 -0.00121 -0.00641 1.10719 D19 3.12829 0.00077 -0.00190 -0.00060 -0.00247 3.12583 D20 1.10385 -0.00049 -0.00562 -0.00593 -0.01171 1.09214 D21 3.12609 -0.00083 -0.00587 -0.00422 -0.00940 3.11669 D22 -1.14241 0.00013 -0.00194 -0.00361 -0.00546 -1.14787 D23 -3.05602 -0.00057 -0.00729 -0.00706 -0.01459 -3.07061 D24 -1.03378 -0.00091 -0.00754 -0.00535 -0.01228 -1.04607 D25 0.98091 0.00005 -0.00361 -0.00473 -0.00834 0.97257 D26 0.96072 0.00039 -0.00141 0.00129 -0.00007 0.96065 D27 3.09889 0.00036 -0.00134 0.00165 0.00031 3.09920 D28 -1.15117 0.00024 -0.00146 0.00063 -0.00084 -1.15201 D29 -1.06717 -0.00025 -0.00083 -0.00103 -0.00176 -1.06893 D30 1.07099 -0.00028 -0.00076 -0.00066 -0.00138 1.06961 D31 3.10412 -0.00040 -0.00087 -0.00169 -0.00253 3.10159 D32 3.11983 -0.00002 -0.00241 0.00108 -0.00123 3.11859 D33 -1.02519 -0.00005 -0.00233 0.00145 -0.00085 -1.02605 D34 1.00794 -0.00017 -0.00245 0.00042 -0.00200 1.00593 D35 0.97183 -0.00012 -0.00446 -0.00871 -0.01299 0.95884 D36 -1.03657 -0.00004 -0.00556 -0.01535 -0.02156 -1.05813 D37 -3.02834 -0.00135 -0.01554 -0.01572 -0.03125 -3.05959 D38 -1.04216 0.00019 -0.00394 -0.00719 -0.01099 -1.05315 D39 -3.05055 0.00027 -0.00504 -0.01383 -0.01956 -3.07011 D40 1.24086 -0.00104 -0.01502 -0.01420 -0.02925 1.21161 D41 3.13829 -0.00014 -0.00759 -0.00461 -0.01200 3.12630 D42 1.12990 -0.00006 -0.00869 -0.01125 -0.02057 1.10934 D43 -0.86187 -0.00137 -0.01867 -0.01162 -0.03025 -0.89213 D44 -0.94853 -0.00027 -0.00026 -0.00323 -0.00354 -0.95207 D45 -3.09047 -0.00010 0.00009 -0.00101 -0.00092 -3.09140 D46 1.16530 -0.00020 -0.00051 -0.00186 -0.00236 1.16294 D47 1.08033 -0.00032 -0.00163 -0.00042 -0.00213 1.07820 D48 -1.06161 -0.00015 -0.00128 0.00181 0.00049 -1.06112 D49 -3.08902 -0.00025 -0.00188 0.00095 -0.00095 -3.08997 D50 -3.10330 -0.00010 -0.00094 -0.00196 -0.00299 -3.10629 D51 1.03794 0.00007 -0.00060 0.00026 -0.00037 1.03757 D52 -0.98947 -0.00003 -0.00119 -0.00059 -0.00181 -0.99128 D53 -0.03863 0.00002 0.00566 0.00895 0.01462 -0.02401 D54 -2.10669 -0.00223 0.00662 -0.00695 -0.00005 -2.10675 D55 2.18118 -0.00078 0.00409 0.00618 0.01030 2.19148 D56 2.03120 0.00229 0.00317 0.02559 0.02856 2.05977 D57 -0.03686 0.00004 0.00413 0.00969 0.01389 -0.02297 D58 -2.03217 0.00149 0.00160 0.02282 0.02424 -2.00793 D59 -2.29739 0.00169 0.01454 0.01743 0.03199 -2.26540 D60 1.91773 -0.00055 0.01549 0.00153 0.01732 1.93505 D61 -0.07758 0.00089 0.01297 0.01466 0.02767 -0.04991 D62 1.83461 0.00051 0.04318 -0.02686 0.01629 1.85090 D63 -0.22220 -0.00038 0.04253 -0.03400 0.00828 -0.21392 D64 -2.33921 0.00049 0.04447 -0.02834 0.01598 -2.32323 D65 -1.79095 0.00091 -0.04707 0.01282 -0.03406 -1.82501 D66 0.27966 0.00091 -0.04853 0.01840 -0.02975 0.24991 D67 2.39575 0.00007 -0.04989 0.01062 -0.03881 2.35694 D68 -0.01047 -0.00026 0.00137 0.00272 0.00409 -0.00638 D69 2.12649 -0.00030 0.00130 -0.00017 0.00111 2.12759 D70 -2.10950 -0.00040 0.00074 0.00113 0.00183 -2.10766 D71 -2.14521 -0.00001 0.00146 0.00273 0.00422 -2.14099 D72 -0.00825 -0.00005 0.00139 -0.00016 0.00123 -0.00702 D73 2.03895 -0.00015 0.00083 0.00113 0.00196 2.04091 D74 2.09231 0.00001 0.00090 0.00337 0.00430 2.09661 D75 -2.05391 -0.00003 0.00083 0.00048 0.00132 -2.05259 D76 -0.00671 -0.00013 0.00027 0.00177 0.00205 -0.00467 D77 0.40374 0.00004 -0.07428 0.04389 -0.03006 0.37368 D78 2.41757 -0.00114 -0.06988 0.02883 -0.04048 2.37708 D79 -1.64329 -0.00109 -0.07627 0.03440 -0.04225 -1.68554 D80 -0.42609 -0.00035 0.07652 -0.03879 0.03753 -0.38856 D81 -2.44145 0.00077 0.07291 -0.02486 0.04759 -2.39386 D82 1.62988 0.00050 0.07570 -0.02768 0.04842 1.67830 Item Value Threshold Converged? Maximum Force 0.003767 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.156961 0.001800 NO RMS Displacement 0.023731 0.001200 NO Predicted change in Energy=-4.003468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.987629 0.616830 1.012084 2 6 0 -1.973694 -0.724333 1.009476 3 6 0 -0.760491 -1.345535 0.352554 4 6 0 -0.781908 1.255688 0.356192 5 6 0 0.501221 0.747826 1.062471 6 6 0 0.524256 -0.802639 1.042070 7 6 0 -0.705299 -0.822090 -1.107618 8 6 0 -0.712571 0.723957 -1.103303 9 1 0 0.181389 1.120646 -1.611999 10 1 0 -1.583370 1.105169 -1.666975 11 1 0 0.187573 -1.210047 -1.624095 12 1 0 -1.574385 -1.208098 -1.668901 13 1 0 -2.756919 1.248810 1.425526 14 1 0 -2.728328 -1.372086 1.427113 15 1 0 -0.780907 -2.449879 0.401856 16 1 0 -0.824345 2.362645 0.374406 17 8 0 0.500324 1.105513 2.469126 18 8 0 0.566630 -1.202540 2.431332 19 6 0 0.232796 -0.064440 3.253424 20 1 0 1.416913 1.236897 0.688943 21 1 0 1.442423 -1.240700 0.606632 22 1 0 0.931712 -0.058751 4.101497 23 1 0 -0.838269 -0.105399 3.504716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341238 0.000000 3 C 2.406601 1.513044 0.000000 4 C 1.513968 2.401587 2.601314 0.000000 5 C 2.492805 2.880151 2.545203 1.550217 0.000000 6 C 2.885370 2.499390 1.555874 2.532431 1.550770 7 C 2.864961 2.469913 1.552142 2.542788 2.937620 8 C 2.472269 2.855138 2.530734 1.554887 2.482828 9 H 3.441553 3.862702 3.290692 2.195440 2.719205 10 H 2.753046 3.265398 3.280484 2.181331 3.452983 11 H 3.875361 3.441321 2.196434 3.307760 3.339053 12 H 3.269375 2.750851 2.183482 3.286224 3.948946 13 H 1.078025 2.163292 3.444941 2.245928 3.316364 14 H 2.162561 1.078646 2.242268 3.441021 3.880333 15 H 3.351606 2.183908 1.105633 3.705849 3.507931 16 H 2.192654 3.354661 3.708794 1.107919 2.199591 17 O 2.924328 3.405830 3.475222 2.476118 1.451420 18 O 3.442181 2.950186 2.470428 3.488215 2.383692 19 C 3.227696 3.215487 3.323081 3.341603 2.352043 20 H 3.475602 3.930061 3.394583 2.223935 1.103270 21 H 3.921743 3.478329 2.219994 3.352957 2.246750 22 H 4.303886 4.294761 4.309749 4.323372 3.173574 23 H 2.838284 2.810425 3.388231 3.430588 2.913210 6 7 8 9 10 6 C 0.000000 7 C 2.476559 0.000000 8 C 2.909100 1.546070 0.000000 9 H 3.295553 2.194274 1.102406 0.000000 10 H 3.926926 2.190483 1.105142 1.765683 0.000000 11 H 2.718046 1.102034 2.195872 2.330732 2.915184 12 H 3.452254 1.104243 2.189855 2.917024 2.313285 13 H 3.888649 3.861941 3.293904 4.228078 3.310803 14 H 3.324430 3.289378 3.854826 4.890437 4.125664 15 H 2.196981 2.221244 3.513319 4.210733 4.190749 16 H 3.504786 3.514698 2.209392 2.549484 2.514876 17 O 2.382877 4.238193 3.791958 4.093596 4.631319 18 O 1.446293 3.779777 4.223907 4.679116 5.171474 19 C 2.349462 4.524682 4.527290 5.007935 5.373711 20 H 2.254161 3.459890 2.830186 2.614262 3.816988 21 H 1.106586 2.779676 3.380496 3.476850 4.452844 22 H 3.174820 5.513381 5.514185 5.882006 6.399658 23 H 2.899524 4.669577 4.683745 5.359446 5.363491 11 12 13 14 15 11 H 0.000000 12 H 1.762529 0.000000 13 H 4.900632 4.124350 0.000000 14 H 4.223577 3.308138 2.621052 0.000000 15 H 2.565076 2.541586 4.316576 2.450559 0.000000 16 H 4.216884 4.181850 2.465831 4.322217 4.812798 17 O 4.713182 5.174986 3.423341 4.201010 4.307664 18 O 4.073110 4.625568 4.250499 3.448761 2.736874 19 C 5.010454 5.366855 3.742223 3.716666 3.853485 20 H 3.584544 4.526068 4.238345 4.953252 4.301761 21 H 2.559635 3.778921 4.950022 4.252719 2.539142 22 H 5.887413 6.395233 4.740942 4.719435 4.726299 23 H 5.345774 5.340797 3.136579 3.081112 3.889423 16 17 18 19 20 16 H 0.000000 17 O 2.779025 0.000000 18 O 4.344686 2.309315 0.000000 19 C 3.911142 1.433696 1.443105 0.000000 20 H 2.527742 2.006601 3.116048 3.110012 0.000000 21 H 4.263363 3.140247 2.024351 3.138836 2.479095 22 H 4.778923 2.050912 2.056937 1.098974 3.682343 23 H 3.986261 2.081006 2.080772 1.100912 3.849179 21 22 23 21 H 0.000000 22 H 3.724501 0.000000 23 H 3.858672 1.868464 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600799 0.706967 1.455267 2 6 0 -0.595598 -0.633995 1.481970 3 6 0 -0.719555 -1.296631 0.127404 4 6 0 -0.728732 1.304031 0.069898 5 6 0 0.427321 0.770999 -0.814744 6 6 0 0.420091 -0.779654 -0.797088 7 6 0 -2.040297 -0.794434 -0.514921 8 6 0 -2.041620 0.751161 -0.553264 9 1 0 -2.156933 1.116598 -1.586926 10 1 0 -2.903747 1.148310 0.012731 11 1 0 -2.161962 -1.213357 -1.526939 12 1 0 -2.898352 -1.164167 0.073629 13 1 0 -0.525429 1.365070 2.305772 14 1 0 -0.508590 -1.255381 2.359345 15 1 0 -0.680581 -2.399256 0.198972 16 1 0 -0.730473 2.411876 0.082604 17 8 0 1.718933 1.147341 -0.270019 18 8 0 1.713978 -1.161961 -0.276070 19 6 0 2.335868 -0.004334 0.320339 20 1 0 0.444639 1.229992 -1.817853 21 1 0 0.382949 -1.248263 -1.798867 22 1 0 3.390895 -0.006292 0.012673 23 1 0 2.144225 -0.012834 1.404409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0302115 1.1699162 1.0616708 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 388.0881945699 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005425 0.002881 0.001360 Ang= -0.72 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) = -0.113797796423 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 0.000101023 0.000004748 -0.000364308 2 6 -0.000919868 -0.000242008 0.001084296 3 6 0.001593408 0.000560214 0.000241217 4 6 -0.000424648 0.001737745 -0.001784976 5 6 -0.000865494 0.002836871 0.005091420 6 6 -0.000210214 -0.004399749 0.001761110 7 6 -0.000712489 0.000263677 -0.000452040 8 6 -0.000229102 0.000428627 -0.000893580 9 1 0.000132295 0.000091470 -0.000163013 10 1 0.000250165 -0.000252792 -0.000071746 11 1 0.000358030 -0.000092833 -0.000070024 12 1 -0.000206641 -0.000042866 -0.000022955 13 1 0.000121614 -0.000002789 0.000095482 14 1 -0.000113664 0.000189214 -0.000165968 15 1 -0.000006732 -0.000773168 -0.000633646 16 1 -0.000356062 -0.000208650 0.000908304 17 8 0.000878932 0.000977342 -0.002952244 18 8 0.001224837 0.002327990 -0.000494782 19 6 -0.001626717 -0.003356408 0.000532384 20 1 0.000834849 -0.000292075 -0.002431572 21 1 -0.000060987 0.000068098 0.000429863 22 1 -0.000432336 -0.000124461 -0.000027091 23 1 0.000669801 0.000301803 0.000383868 ------------------------------------------------------------------- Cartesian Forces: Max 0.005091420 RMS 0.001277491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002388349 RMS 0.000483129 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -4.21D-04 DEPred=-4.00D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.0395D+00 4.8093D-01 Trust test= 1.05D+00 RLast= 1.60D-01 DXMaxT set to 6.18D-01 ITU= 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00337 0.00446 0.00560 0.01180 0.01605 Eigenvalues --- 0.01886 0.01921 0.02695 0.03142 0.03598 Eigenvalues --- 0.04030 0.04462 0.04530 0.04881 0.04912 Eigenvalues --- 0.04924 0.05037 0.05551 0.06589 0.06808 Eigenvalues --- 0.07481 0.07691 0.07806 0.07892 0.08276 Eigenvalues --- 0.08450 0.08661 0.09401 0.09834 0.10376 Eigenvalues --- 0.11339 0.11677 0.12309 0.16000 0.16004 Eigenvalues --- 0.16937 0.18428 0.20290 0.23772 0.24888 Eigenvalues --- 0.25742 0.26608 0.27698 0.27760 0.28286 Eigenvalues --- 0.29989 0.30493 0.32789 0.32894 0.33099 Eigenvalues --- 0.33153 0.33281 0.33291 0.33462 0.35328 Eigenvalues --- 0.36217 0.36231 0.37093 0.37241 0.37510 Eigenvalues --- 0.40535 0.47293 0.53012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.22138341D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27417 -0.27417 Iteration 1 RMS(Cart)= 0.00960748 RMS(Int)= 0.00008537 Iteration 2 RMS(Cart)= 0.00009361 RMS(Int)= 0.00002816 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53457 0.00055 0.00086 -0.00014 0.00073 2.53530 R2 2.86098 0.00013 0.00029 -0.00029 0.00000 2.86099 R3 2.03717 -0.00005 0.00001 -0.00023 -0.00022 2.03695 R4 2.85924 0.00124 0.00060 0.00060 0.00120 2.86044 R5 2.03835 -0.00010 0.00009 -0.00033 -0.00023 2.03811 R6 2.94018 0.00019 -0.00045 -0.00328 -0.00374 2.93643 R7 2.93312 0.00095 0.00026 0.00279 0.00306 2.93619 R8 2.08934 0.00074 0.00036 0.00116 0.00152 2.09086 R9 2.92949 0.00106 0.00083 -0.00002 0.00082 2.93031 R10 2.93831 0.00094 -0.00004 0.00081 0.00076 2.93907 R11 2.09366 -0.00018 -0.00015 -0.00052 -0.00067 2.09299 R12 2.93053 0.00234 0.00033 0.00731 0.00762 2.93815 R13 2.74279 -0.00173 -0.00012 -0.00411 -0.00424 2.73855 R14 2.08488 0.00139 0.00016 0.00210 0.00226 2.08714 R15 2.73310 -0.00122 -0.00067 -0.00314 -0.00381 2.72929 R16 2.09115 -0.00025 -0.00097 -0.00047 -0.00144 2.08970 R17 2.92165 0.00056 0.00019 0.00027 0.00047 2.92212 R18 2.08254 0.00036 0.00015 0.00065 0.00080 2.08335 R19 2.08672 0.00019 0.00008 0.00031 0.00039 2.08710 R20 2.08324 0.00022 0.00008 0.00044 0.00053 2.08377 R21 2.08842 -0.00025 -0.00010 -0.00071 -0.00080 2.08761 R22 2.70929 0.00239 0.00032 0.00411 0.00444 2.71373 R23 2.72707 -0.00115 -0.00066 -0.00121 -0.00184 2.72523 R24 2.07676 -0.00030 -0.00106 -0.00104 -0.00210 2.07466 R25 2.08042 -0.00058 -0.00049 -0.00204 -0.00253 2.07790 A1 1.99636 0.00040 0.00044 0.00238 0.00281 1.99917 A2 2.20727 -0.00016 -0.00006 -0.00117 -0.00123 2.20604 A3 2.07955 -0.00023 -0.00037 -0.00121 -0.00158 2.07797 A4 2.00393 -0.00011 -0.00048 -0.00090 -0.00139 2.00253 A5 2.20492 -0.00011 0.00015 -0.00030 -0.00014 2.20477 A6 2.07433 0.00022 0.00033 0.00122 0.00155 2.07588 A7 1.90332 0.00008 0.00070 -0.00254 -0.00186 1.90146 A8 1.87392 -0.00046 -0.00119 -0.00033 -0.00150 1.87241 A9 1.95618 0.00024 0.00088 0.00142 0.00229 1.95848 A10 1.84406 0.00046 0.00044 0.00341 0.00385 1.84791 A11 1.92198 -0.00019 0.00007 0.00104 0.00113 1.92311 A12 1.96000 -0.00013 -0.00091 -0.00297 -0.00388 1.95612 A13 1.90029 -0.00042 0.00092 -0.00003 0.00088 1.90118 A14 1.87324 0.00003 -0.00044 -0.00004 -0.00047 1.87278 A15 1.96490 -0.00006 -0.00026 -0.00279 -0.00306 1.96184 A16 1.85324 0.00013 -0.00095 -0.00178 -0.00275 1.85049 A17 1.93001 0.00009 -0.00005 -0.00031 -0.00035 1.92966 A18 1.93780 0.00023 0.00073 0.00497 0.00570 1.94350 A19 1.91117 0.00028 0.00044 0.00216 0.00254 1.91371 A20 1.93939 0.00048 0.00290 0.00265 0.00559 1.94498 A21 1.96872 -0.00053 -0.00209 -0.00547 -0.00762 1.96111 A22 1.83294 -0.00046 0.00036 -0.00086 -0.00058 1.83236 A23 2.01133 -0.00031 -0.00269 -0.00545 -0.00814 2.00319 A24 1.79199 0.00060 0.00167 0.00794 0.00965 1.80164 A25 1.92030 -0.00060 -0.00013 -0.00285 -0.00301 1.91729 A26 1.93201 0.00065 0.00413 0.00617 0.01036 1.94236 A27 1.95263 0.00021 -0.00012 0.00075 0.00062 1.95325 A28 1.83822 0.00000 -0.00141 -0.00289 -0.00436 1.83386 A29 1.99686 -0.00001 -0.00113 0.00036 -0.00075 1.99611 A30 1.81750 -0.00019 -0.00115 -0.00123 -0.00240 1.81510 A31 1.91181 0.00045 0.00082 0.00300 0.00382 1.91563 A32 1.92941 -0.00031 -0.00039 -0.00099 -0.00137 1.92804 A33 1.90954 -0.00003 -0.00034 -0.00087 -0.00121 1.90833 A34 1.93601 -0.00003 -0.00015 -0.00089 -0.00105 1.93496 A35 1.92547 -0.00024 -0.00007 -0.00055 -0.00061 1.92486 A36 1.85083 0.00013 0.00009 0.00014 0.00024 1.85106 A37 1.92282 -0.00021 -0.00051 -0.00215 -0.00267 1.92015 A38 1.92435 0.00018 -0.00030 0.00082 0.00052 1.92487 A39 1.90250 0.00013 0.00067 0.00148 0.00216 1.90466 A40 1.93342 0.00004 -0.00014 0.00051 0.00038 1.93380 A41 1.92540 -0.00006 0.00017 -0.00066 -0.00048 1.92493 A42 1.85405 -0.00007 0.00014 0.00012 0.00025 1.85431 A43 1.90624 0.00016 0.00237 -0.00400 -0.00182 1.90441 A44 1.89902 0.00053 0.00466 -0.00033 0.00421 1.90323 A45 1.86373 -0.00039 -0.00157 -0.00445 -0.00613 1.85761 A46 1.87471 0.00008 -0.00117 -0.00054 -0.00170 1.87301 A47 1.91428 0.00016 0.00209 0.00269 0.00479 1.91907 A48 1.87190 -0.00011 -0.00131 -0.00089 -0.00220 1.86970 A49 1.90260 0.00065 0.00263 0.00474 0.00740 1.91000 A50 2.02949 -0.00043 -0.00085 -0.00202 -0.00287 2.02661 D1 -0.00104 0.00022 0.00234 -0.00147 0.00088 -0.00016 D2 3.13530 0.00040 0.00256 0.00356 0.00611 3.14141 D3 3.13933 0.00014 0.00012 0.00102 0.00115 3.14048 D4 -0.00751 0.00032 0.00034 0.00604 0.00638 -0.00113 D5 -0.99552 -0.00005 0.00013 0.00397 0.00412 -0.99140 D6 1.00350 -0.00009 -0.00074 0.00185 0.00111 1.00461 D7 3.14098 0.00018 -0.00029 0.00629 0.00600 -3.13620 D8 2.14720 0.00002 0.00217 0.00168 0.00387 2.15107 D9 -2.13697 -0.00002 0.00130 -0.00044 0.00086 -2.13611 D10 0.00052 0.00025 0.00175 0.00400 0.00575 0.00627 D11 0.97956 0.00043 -0.00135 0.00621 0.00484 0.98440 D12 -1.01059 0.00009 -0.00160 0.00365 0.00204 -1.00854 D13 3.11233 0.00041 -0.00019 0.00669 0.00650 3.11882 D14 -2.15721 0.00026 -0.00155 0.00159 0.00003 -2.15718 D15 2.13584 -0.00008 -0.00180 -0.00097 -0.00277 2.13307 D16 -0.02444 0.00024 -0.00039 0.00208 0.00169 -0.02275 D17 -0.91735 -0.00010 -0.00239 -0.01046 -0.01282 -0.93017 D18 1.10719 -0.00008 -0.00176 -0.01206 -0.01386 1.09334 D19 3.12583 0.00023 -0.00068 -0.00925 -0.00991 3.11591 D20 1.09214 -0.00036 -0.00321 -0.01029 -0.01347 1.07867 D21 3.11669 -0.00033 -0.00258 -0.01189 -0.01451 3.10218 D22 -1.14787 -0.00003 -0.00150 -0.00908 -0.01056 -1.15843 D23 -3.07061 -0.00034 -0.00400 -0.01122 -0.01519 -3.08580 D24 -1.04607 -0.00031 -0.00337 -0.01282 -0.01622 -1.06229 D25 0.97257 -0.00001 -0.00229 -0.01001 -0.01228 0.96028 D26 0.96065 -0.00004 -0.00002 -0.00212 -0.00214 0.95851 D27 3.09920 0.00002 0.00008 -0.00187 -0.00180 3.09740 D28 -1.15201 -0.00002 -0.00023 -0.00278 -0.00302 -1.15503 D29 -1.06893 -0.00015 -0.00048 -0.00072 -0.00117 -1.07010 D30 1.06961 -0.00009 -0.00038 -0.00047 -0.00083 1.06878 D31 3.10159 -0.00012 -0.00069 -0.00138 -0.00206 3.09954 D32 3.11859 -0.00014 -0.00034 -0.00249 -0.00281 3.11578 D33 -1.02605 -0.00008 -0.00023 -0.00224 -0.00247 -1.02851 D34 1.00593 -0.00012 -0.00055 -0.00315 -0.00369 1.00224 D35 0.95884 0.00000 -0.00356 -0.00975 -0.01334 0.94549 D36 -1.05813 0.00012 -0.00591 -0.01153 -0.01741 -1.07554 D37 -3.05959 -0.00061 -0.00857 -0.01975 -0.02831 -3.08790 D38 -1.05315 0.00010 -0.00301 -0.00877 -0.01181 -1.06496 D39 -3.07011 0.00022 -0.00536 -0.01055 -0.01588 -3.08600 D40 1.21161 -0.00051 -0.00802 -0.01877 -0.02677 1.18483 D41 3.12630 -0.00030 -0.00329 -0.01350 -0.01682 3.10948 D42 1.10934 -0.00018 -0.00564 -0.01528 -0.02089 1.08844 D43 -0.89213 -0.00091 -0.00829 -0.02350 -0.03178 -0.92391 D44 -0.95207 0.00018 -0.00097 -0.00001 -0.00098 -0.95306 D45 -3.09140 0.00015 -0.00025 0.00024 -0.00001 -3.09140 D46 1.16294 0.00006 -0.00065 -0.00122 -0.00187 1.16107 D47 1.07820 -0.00023 -0.00058 -0.00094 -0.00154 1.07667 D48 -1.06112 -0.00026 0.00014 -0.00069 -0.00056 -1.06168 D49 -3.08997 -0.00035 -0.00026 -0.00216 -0.00242 -3.09239 D50 -3.10629 0.00009 -0.00082 0.00037 -0.00046 -3.10675 D51 1.03757 0.00006 -0.00010 0.00062 0.00052 1.03809 D52 -0.99128 -0.00003 -0.00050 -0.00084 -0.00134 -0.99262 D53 -0.02401 0.00003 0.00401 0.01152 0.01554 -0.00847 D54 -2.10675 -0.00042 -0.00001 0.00735 0.00733 -2.09941 D55 2.19148 -0.00019 0.00282 0.01043 0.01327 2.20475 D56 2.05977 0.00048 0.00783 0.01525 0.02309 2.08286 D57 -0.02297 0.00002 0.00381 0.01108 0.01489 -0.00808 D58 -2.00793 0.00025 0.00665 0.01416 0.02082 -1.98711 D59 -2.26540 0.00077 0.00877 0.02167 0.03043 -2.23497 D60 1.93505 0.00031 0.00475 0.01750 0.02222 1.95728 D61 -0.04991 0.00054 0.00759 0.02058 0.02816 -0.02175 D62 1.85090 0.00019 0.00447 -0.02286 -0.01843 1.83247 D63 -0.21392 -0.00011 0.00227 -0.02628 -0.02399 -0.23791 D64 -2.32323 0.00016 0.00438 -0.02338 -0.01895 -2.34219 D65 -1.82501 0.00078 -0.00934 0.01033 0.00102 -1.82399 D66 0.24991 0.00040 -0.00816 0.00847 0.00028 0.25019 D67 2.35694 0.00030 -0.01064 0.00699 -0.00365 2.35329 D68 -0.00638 -0.00021 0.00112 0.00132 0.00245 -0.00393 D69 2.12759 -0.00010 0.00030 0.00124 0.00154 2.12913 D70 -2.10766 -0.00020 0.00050 0.00129 0.00179 -2.10588 D71 -2.14099 -0.00011 0.00116 0.00111 0.00228 -2.13871 D72 -0.00702 0.00000 0.00034 0.00103 0.00137 -0.00564 D73 2.04091 -0.00010 0.00054 0.00108 0.00162 2.04253 D74 2.09661 -0.00010 0.00118 0.00182 0.00301 2.09962 D75 -2.05259 0.00001 0.00036 0.00174 0.00210 -2.05050 D76 -0.00467 -0.00009 0.00056 0.00179 0.00235 -0.00232 D77 0.37368 0.00035 -0.00824 0.03203 0.02378 0.39745 D78 2.37708 0.00008 -0.01110 0.02860 0.01751 2.39459 D79 -1.68554 -0.00029 -0.01158 0.02748 0.01592 -1.66961 D80 -0.38856 -0.00035 0.01029 -0.02501 -0.01467 -0.40323 D81 -2.39386 -0.00020 0.01305 -0.02182 -0.00876 -2.40262 D82 1.67830 -0.00002 0.01328 -0.02179 -0.00851 1.66980 Item Value Threshold Converged? Maximum Force 0.002388 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.050610 0.001800 NO RMS Displacement 0.009625 0.001200 NO Predicted change in Energy=-1.311848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.987499 0.610580 1.014164 2 6 0 -1.973762 -0.730960 1.008402 3 6 0 -0.758867 -1.349130 0.350287 4 6 0 -0.783326 1.254653 0.360527 5 6 0 0.502497 0.743206 1.060247 6 6 0 0.521249 -0.811433 1.047977 7 6 0 -0.703280 -0.817067 -1.108479 8 6 0 -0.714417 0.729195 -1.101689 9 1 0 0.178475 1.129416 -1.610097 10 1 0 -1.586308 1.108486 -1.664135 11 1 0 0.191789 -1.201029 -1.625045 12 1 0 -1.570767 -1.203779 -1.672148 13 1 0 -2.757144 1.240557 1.429692 14 1 0 -2.730996 -1.379387 1.419920 15 1 0 -0.779166 -2.454693 0.389219 16 1 0 -0.828357 2.360913 0.389834 17 8 0 0.522788 1.107161 2.462830 18 8 0 0.561764 -1.197529 2.439101 19 6 0 0.231074 -0.054920 3.254469 20 1 0 1.415637 1.220228 0.662161 21 1 0 1.440586 -1.253292 0.620865 22 1 0 0.924866 -0.053258 4.105325 23 1 0 -0.839717 -0.080476 3.503101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341622 0.000000 3 C 2.406394 1.513677 0.000000 4 C 1.513970 2.404067 2.603918 0.000000 5 C 2.493951 2.882310 2.544200 1.550653 0.000000 6 C 2.883935 2.496622 1.553894 2.538349 1.554801 7 C 2.862344 2.470369 1.553763 2.540947 2.931164 8 C 2.472174 2.858406 2.535675 1.555291 2.480936 9 H 3.442003 3.866479 3.296196 2.196384 2.717514 10 H 2.753571 3.267435 3.283661 2.182979 3.452360 11 H 3.872551 3.441747 2.197184 3.305106 3.329772 12 H 3.268308 2.751602 2.184160 3.285684 3.944003 13 H 1.077909 2.162880 3.444518 2.244832 3.317997 14 H 2.162728 1.078522 2.243730 3.442949 3.884616 15 H 3.353583 2.186710 1.106435 3.709460 3.509914 16 H 2.190220 3.354736 3.710904 1.107563 2.199454 17 O 2.940538 3.424443 3.484084 2.479388 1.449177 18 O 3.434887 2.948471 2.475923 3.484672 2.381430 19 C 3.222409 3.219185 3.330050 3.334500 2.350593 20 H 3.475185 3.926199 3.380434 2.219821 1.104467 21 H 3.921794 3.475742 2.218105 3.362046 2.249239 22 H 4.298584 4.295609 4.314458 4.318804 3.175729 23 H 2.826617 2.816507 3.399449 3.414897 2.906463 6 7 8 9 10 6 C 0.000000 7 C 2.479880 0.000000 8 C 2.919156 1.546317 0.000000 9 H 3.309040 2.194974 1.102683 0.000000 10 H 3.934900 2.190033 1.104717 1.765734 0.000000 11 H 2.721282 1.102459 2.195649 2.330531 2.914964 12 H 3.453918 1.104447 2.189783 2.916762 2.312331 13 H 3.886416 3.859338 3.292737 4.227355 3.310599 14 H 3.322350 3.289474 3.856323 4.892864 4.124466 15 H 2.196666 2.220513 3.516268 4.214283 4.190941 16 H 3.509753 3.515700 2.213623 2.555390 2.522271 17 O 2.383866 4.237942 3.792009 4.087515 4.634666 18 O 1.444278 3.785554 4.228251 4.685893 5.173825 19 C 2.350558 4.526500 4.526025 5.006937 5.371131 20 H 2.253094 3.431552 2.808810 2.588817 3.799449 21 H 1.105823 2.788743 3.397276 3.499631 4.467807 22 H 3.175707 5.515254 5.514751 5.884035 6.398618 23 H 2.900717 4.672029 4.677110 5.352135 5.354563 11 12 13 14 15 11 H 0.000000 12 H 1.763188 0.000000 13 H 4.897854 4.123552 0.000000 14 H 4.224488 3.307243 2.620092 0.000000 15 H 2.563530 2.537845 4.318548 2.455253 0.000000 16 H 4.217567 4.184492 2.461041 4.320990 4.815857 17 O 4.706169 5.178944 3.441384 4.225836 4.322239 18 O 4.080954 4.631426 4.240086 3.451677 2.753284 19 C 5.012461 5.370109 3.733299 3.727417 3.871583 20 H 3.548465 4.499269 4.242831 4.952450 4.289137 21 H 2.570280 3.785315 4.949184 4.249292 2.534625 22 H 5.889985 6.397741 4.731825 4.726028 4.741314 23 H 5.349535 5.345975 3.117800 3.098991 3.916227 16 17 18 19 20 16 H 0.000000 17 O 2.773950 0.000000 18 O 4.335256 2.305142 0.000000 19 C 3.894198 1.436044 1.442129 0.000000 20 H 2.531962 2.013050 3.119641 3.122379 0.000000 21 H 4.273635 3.131602 2.020252 3.136062 2.473991 22 H 4.765174 2.050861 2.053656 1.097864 3.703782 23 H 3.956379 2.085441 2.084239 1.099575 3.853490 21 22 23 21 H 0.000000 22 H 3.721224 0.000000 23 H 3.857792 1.864717 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600852 0.683930 1.464768 2 6 0 -0.600951 -0.657661 1.473913 3 6 0 -0.724504 -1.300368 0.109039 4 6 0 -0.724306 1.303472 0.088893 5 6 0 0.427157 0.775702 -0.805599 6 6 0 0.423028 -0.779083 -0.799816 7 6 0 -2.042009 -0.779412 -0.528898 8 6 0 -2.039900 0.766833 -0.543692 9 1 0 -2.153253 1.148712 -1.571909 10 1 0 -2.901471 1.156578 0.027442 11 1 0 -2.162136 -1.181682 -1.548292 12 1 0 -2.903101 -1.155628 0.051435 13 1 0 -0.523816 1.329404 2.324604 14 1 0 -0.522917 -1.290619 2.343674 15 1 0 -0.696989 -2.405149 0.162896 16 1 0 -0.715016 2.410501 0.122016 17 8 0 1.723269 1.148976 -0.275623 18 8 0 1.716486 -1.156153 -0.279504 19 6 0 2.334555 -0.002615 0.326365 20 1 0 0.423144 1.234798 -1.810119 21 1 0 0.394644 -1.239023 -1.805049 22 1 0 3.390548 -0.006528 0.026079 23 1 0 2.139000 -0.008748 1.408393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0292850 1.1685521 1.0607809 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 388.0131967275 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005645 0.000428 0.000664 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113982155869 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 0.000006000 -0.000437151 -0.000152378 2 6 -0.000638313 0.000185850 0.000409066 3 6 0.000513977 0.000384613 0.000036131 4 6 -0.000492580 0.000795534 -0.001279826 5 6 -0.000002443 0.001574210 0.003395045 6 6 0.000023988 -0.001381358 0.000975283 7 6 -0.000300740 -0.000049986 -0.000182538 8 6 -0.000138281 0.000198545 -0.000194292 9 1 -0.000018797 0.000040796 -0.000075039 10 1 0.000138289 -0.000098872 -0.000030929 11 1 0.000186644 -0.000042406 0.000057029 12 1 -0.000101759 -0.000017049 0.000090045 13 1 -0.000025860 0.000028252 0.000096958 14 1 0.000045470 0.000139890 -0.000010815 15 1 -0.000173342 -0.000342500 -0.000461941 16 1 -0.000162619 -0.000125477 0.000466740 17 8 0.000177092 0.000725750 -0.002277954 18 8 0.000395717 0.000449930 0.000413089 19 6 -0.000493297 -0.002116798 -0.000526959 20 1 0.000573083 -0.000168343 -0.001167121 21 1 0.000281769 0.000001639 0.000068110 22 1 -0.000024160 -0.000000096 0.000471501 23 1 0.000230159 0.000255024 -0.000119205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395045 RMS 0.000712454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001784428 RMS 0.000289254 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.84D-04 DEPred=-1.31D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.0395D+00 3.4984D-01 Trust test= 1.41D+00 RLast= 1.17D-01 DXMaxT set to 6.18D-01 ITU= 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00322 0.00440 0.00535 0.01186 0.01576 Eigenvalues --- 0.01862 0.01914 0.02484 0.03022 0.03574 Eigenvalues --- 0.03782 0.04401 0.04524 0.04755 0.04899 Eigenvalues --- 0.04924 0.05038 0.05551 0.06732 0.06953 Eigenvalues --- 0.07562 0.07677 0.07846 0.07867 0.08242 Eigenvalues --- 0.08436 0.08641 0.09373 0.09774 0.10383 Eigenvalues --- 0.11252 0.11656 0.12318 0.15990 0.16005 Eigenvalues --- 0.16727 0.18394 0.21061 0.23979 0.25441 Eigenvalues --- 0.25762 0.26642 0.27604 0.27838 0.28162 Eigenvalues --- 0.29531 0.30328 0.32760 0.32827 0.33043 Eigenvalues --- 0.33154 0.33243 0.33281 0.33325 0.34500 Eigenvalues --- 0.36225 0.36230 0.37166 0.37262 0.37497 Eigenvalues --- 0.39045 0.47275 0.53855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.17260062D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82736 -0.98367 0.15631 Iteration 1 RMS(Cart)= 0.00846609 RMS(Int)= 0.00007639 Iteration 2 RMS(Cart)= 0.00008140 RMS(Int)= 0.00003254 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53530 -0.00010 0.00011 -0.00053 -0.00042 2.53488 R2 2.86099 0.00023 -0.00016 0.00076 0.00061 2.86160 R3 2.03695 0.00007 -0.00019 0.00050 0.00032 2.03727 R4 2.86044 0.00063 0.00065 0.00084 0.00148 2.86192 R5 2.03811 -0.00012 -0.00025 -0.00027 -0.00052 2.03759 R6 2.93643 0.00054 -0.00284 0.00255 -0.00030 2.93613 R7 2.93619 0.00015 0.00238 -0.00185 0.00054 2.93673 R8 2.09086 0.00033 0.00105 0.00024 0.00129 2.09215 R9 2.93031 0.00094 0.00021 0.00371 0.00392 2.93423 R10 2.93907 0.00022 0.00066 -0.00129 -0.00063 2.93844 R11 2.09299 -0.00011 -0.00047 -0.00031 -0.00078 2.09221 R12 2.93815 0.00110 0.00611 0.00055 0.00664 2.94478 R13 2.73855 -0.00178 -0.00344 -0.00429 -0.00776 2.73079 R14 2.08714 0.00082 0.00178 0.00093 0.00271 2.08985 R15 2.72929 -0.00030 -0.00277 0.00098 -0.00176 2.72753 R16 2.08970 0.00021 -0.00064 0.00079 0.00015 2.08985 R17 2.92212 0.00022 0.00028 -0.00005 0.00024 2.92235 R18 2.08335 0.00014 0.00058 -0.00003 0.00055 2.08389 R19 2.08710 0.00004 0.00028 -0.00017 0.00010 2.08720 R20 2.08377 0.00003 0.00039 -0.00031 0.00008 2.08385 R21 2.08761 -0.00013 -0.00061 -0.00015 -0.00076 2.08685 R22 2.71373 0.00140 0.00349 0.00201 0.00548 2.71921 R23 2.72523 -0.00083 -0.00115 -0.00176 -0.00287 2.72236 R24 2.07466 0.00035 -0.00113 0.00146 0.00033 2.07499 R25 2.07790 -0.00026 -0.00181 -0.00015 -0.00196 2.07593 A1 1.99917 0.00021 0.00208 -0.00012 0.00196 2.00114 A2 2.20604 -0.00012 -0.00098 -0.00014 -0.00112 2.20492 A3 2.07797 -0.00009 -0.00110 0.00025 -0.00084 2.07713 A4 2.00253 -0.00004 -0.00088 -0.00056 -0.00145 2.00109 A5 2.20477 -0.00007 -0.00021 0.00012 -0.00009 2.20469 A6 2.07588 0.00011 0.00109 0.00044 0.00154 2.07741 A7 1.90146 0.00008 -0.00194 0.00222 0.00026 1.90172 A8 1.87241 -0.00023 -0.00057 -0.00051 -0.00106 1.87135 A9 1.95848 0.00010 0.00139 -0.00067 0.00071 1.95919 A10 1.84791 0.00029 0.00293 0.00010 0.00302 1.85093 A11 1.92311 -0.00006 0.00090 0.00281 0.00373 1.92685 A12 1.95612 -0.00016 -0.00269 -0.00385 -0.00655 1.94957 A13 1.90118 -0.00018 0.00020 0.00084 0.00104 1.90222 A14 1.87278 -0.00004 -0.00014 -0.00074 -0.00087 1.87191 A15 1.96184 -0.00002 -0.00238 -0.00112 -0.00351 1.95834 A16 1.85049 0.00016 -0.00173 0.00066 -0.00110 1.84939 A17 1.92966 -0.00004 -0.00026 -0.00093 -0.00118 1.92848 A18 1.94350 0.00013 0.00430 0.00141 0.00572 1.94922 A19 1.91371 0.00002 0.00185 -0.00042 0.00138 1.91509 A20 1.94498 0.00004 0.00297 0.00140 0.00447 1.94945 A21 1.96111 -0.00010 -0.00511 -0.00022 -0.00539 1.95571 A22 1.83236 -0.00009 -0.00068 0.00015 -0.00063 1.83173 A23 2.00319 -0.00017 -0.00521 -0.00376 -0.00895 1.99423 A24 1.80164 0.00032 0.00704 0.00324 0.01029 1.81192 A25 1.91729 -0.00036 -0.00241 -0.00113 -0.00355 1.91374 A26 1.94236 0.00003 0.00621 0.00114 0.00736 1.94973 A27 1.95325 0.00024 0.00058 0.00135 0.00192 1.95517 A28 1.83386 0.00029 -0.00281 0.00121 -0.00162 1.83224 A29 1.99611 -0.00007 0.00003 -0.00262 -0.00258 1.99353 A30 1.81510 -0.00010 -0.00133 0.00023 -0.00110 1.81401 A31 1.91563 0.00023 0.00269 0.00009 0.00278 1.91841 A32 1.92804 -0.00018 -0.00091 -0.00120 -0.00211 1.92594 A33 1.90833 -0.00007 -0.00081 -0.00125 -0.00207 1.90626 A34 1.93496 0.00003 -0.00078 0.00044 -0.00034 1.93462 A35 1.92486 -0.00012 -0.00046 0.00040 -0.00004 1.92482 A36 1.85106 0.00010 0.00014 0.00153 0.00167 1.85273 A37 1.92015 -0.00011 -0.00192 -0.00027 -0.00220 1.91795 A38 1.92487 0.00009 0.00060 -0.00001 0.00058 1.92545 A39 1.90466 0.00006 0.00140 0.00037 0.00178 1.90644 A40 1.93380 0.00005 0.00039 0.00018 0.00057 1.93437 A41 1.92493 -0.00003 -0.00049 0.00026 -0.00023 1.92470 A42 1.85431 -0.00005 0.00013 -0.00052 -0.00040 1.85391 A43 1.90441 -0.00015 -0.00286 -0.00040 -0.00350 1.90092 A44 1.90323 -0.00048 0.00083 -0.00233 -0.00162 1.90162 A45 1.85761 0.00038 -0.00417 0.00189 -0.00239 1.85522 A46 1.87301 0.00003 -0.00073 0.00104 0.00035 1.87336 A47 1.91907 -0.00034 0.00277 -0.00462 -0.00183 1.91724 A48 1.86970 -0.00004 -0.00107 0.00313 0.00210 1.87180 A49 1.91000 0.00015 0.00462 -0.00048 0.00414 1.91414 A50 2.02661 -0.00012 -0.00189 -0.00053 -0.00243 2.02419 D1 -0.00016 0.00011 -0.00061 0.00243 0.00183 0.00167 D2 3.14141 0.00019 0.00360 -0.00220 0.00138 -3.14039 D3 3.14048 0.00005 0.00089 0.00208 0.00298 -3.13972 D4 -0.00113 0.00013 0.00509 -0.00255 0.00254 0.00141 D5 -0.99140 -0.00012 0.00334 -0.00139 0.00198 -0.98942 D6 1.00461 -0.00005 0.00134 -0.00059 0.00076 1.00537 D7 -3.13620 0.00007 0.00513 -0.00004 0.00510 -3.13110 D8 2.15107 -0.00006 0.00197 -0.00107 0.00091 2.15198 D9 -2.13611 0.00001 -0.00003 -0.00027 -0.00031 -2.13642 D10 0.00627 0.00012 0.00376 0.00027 0.00403 0.01030 D11 0.98440 0.00028 0.00477 -0.00125 0.00350 0.98790 D12 -1.00854 0.00001 0.00260 -0.00220 0.00040 -1.00815 D13 3.11882 0.00032 0.00548 0.00342 0.00890 3.12772 D14 -2.15718 0.00020 0.00091 0.00302 0.00391 -2.15327 D15 2.13307 -0.00006 -0.00126 0.00206 0.00080 2.13387 D16 -0.02275 0.00024 0.00162 0.00769 0.00931 -0.01344 D17 -0.93017 -0.00008 -0.00925 -0.00007 -0.00929 -0.93947 D18 1.09334 0.00007 -0.01046 0.00141 -0.00910 1.08424 D19 3.11591 0.00012 -0.00782 0.00326 -0.00453 3.11138 D20 1.07867 -0.00016 -0.00932 0.00045 -0.00885 1.06982 D21 3.10218 -0.00001 -0.01053 0.00192 -0.00866 3.09352 D22 -1.15843 0.00004 -0.00789 0.00378 -0.00409 -1.16252 D23 -3.08580 -0.00021 -0.01029 -0.00255 -0.01282 -3.09862 D24 -1.06229 -0.00006 -0.01150 -0.00108 -0.01263 -1.07492 D25 0.96028 -0.00002 -0.00886 0.00077 -0.00806 0.95223 D26 0.95851 -0.00001 -0.00176 -0.00048 -0.00224 0.95627 D27 3.09740 0.00006 -0.00154 -0.00066 -0.00221 3.09519 D28 -1.15503 0.00004 -0.00237 -0.00024 -0.00262 -1.15765 D29 -1.07010 -0.00013 -0.00070 -0.00284 -0.00352 -1.07362 D30 1.06878 -0.00007 -0.00047 -0.00303 -0.00348 1.06530 D31 3.09954 -0.00009 -0.00131 -0.00260 -0.00389 3.09564 D32 3.11578 -0.00015 -0.00213 -0.00415 -0.00626 3.10952 D33 -1.02851 -0.00008 -0.00191 -0.00433 -0.00623 -1.03475 D34 1.00224 -0.00010 -0.00274 -0.00391 -0.00664 0.99560 D35 0.94549 0.00001 -0.00901 -0.00027 -0.00932 0.93618 D36 -1.07554 0.00009 -0.01104 -0.00102 -0.01202 -1.08756 D37 -3.08790 -0.00028 -0.01854 -0.00583 -0.02436 -3.11225 D38 -1.06496 0.00007 -0.00805 -0.00015 -0.00824 -1.07320 D39 -3.08600 0.00014 -0.01008 -0.00090 -0.01094 -3.09694 D40 1.18483 -0.00023 -0.01758 -0.00571 -0.02328 1.16155 D41 3.10948 -0.00016 -0.01204 -0.00173 -0.01380 3.09568 D42 1.08844 -0.00009 -0.01407 -0.00248 -0.01651 1.07194 D43 -0.92391 -0.00045 -0.02157 -0.00728 -0.02884 -0.95275 D44 -0.95306 0.00009 -0.00026 -0.00227 -0.00254 -0.95559 D45 -3.09140 0.00005 0.00014 -0.00231 -0.00217 -3.09357 D46 1.16107 0.00003 -0.00118 -0.00189 -0.00306 1.15801 D47 1.07667 -0.00006 -0.00094 -0.00134 -0.00229 1.07438 D48 -1.06168 -0.00010 -0.00054 -0.00138 -0.00192 -1.06360 D49 -3.09239 -0.00012 -0.00186 -0.00095 -0.00281 -3.09520 D50 -3.10675 0.00007 0.00009 -0.00127 -0.00119 -3.10793 D51 1.03809 0.00002 0.00049 -0.00131 -0.00082 1.03727 D52 -0.99262 0.00000 -0.00083 -0.00089 -0.00171 -0.99433 D53 -0.00847 0.00001 0.01057 0.00041 0.01099 0.00252 D54 -2.09941 -0.00001 0.00608 -0.00105 0.00505 -2.09437 D55 2.20475 -0.00002 0.00937 -0.00078 0.00860 2.21335 D56 2.08286 0.00002 0.01464 0.00193 0.01662 2.09948 D57 -0.00808 0.00000 0.01014 0.00048 0.01067 0.00259 D58 -1.98711 -0.00001 0.01344 0.00074 0.01423 -1.97288 D59 -2.23497 0.00026 0.02018 0.00410 0.02427 -2.21070 D60 1.95728 0.00025 0.01568 0.00265 0.01832 1.97560 D61 -0.02175 0.00023 0.01897 0.00291 0.02188 0.00013 D62 1.83247 0.00005 -0.01780 0.00086 -0.01696 1.81551 D63 -0.23791 0.00006 -0.02115 0.00055 -0.02056 -0.25847 D64 -2.34219 0.00015 -0.01818 0.00324 -0.01487 -2.35706 D65 -1.82399 0.00034 0.00617 -0.00114 0.00510 -1.81889 D66 0.25019 0.00011 0.00488 -0.00117 0.00374 0.25393 D67 2.35329 0.00010 0.00305 -0.00348 -0.00040 2.35290 D68 -0.00393 -0.00008 0.00139 0.00238 0.00378 -0.00015 D69 2.12913 -0.00001 0.00110 0.00231 0.00341 2.13254 D70 -2.10588 -0.00006 0.00119 0.00193 0.00313 -2.10275 D71 -2.13871 -0.00002 0.00123 0.00354 0.00479 -2.13393 D72 -0.00564 0.00004 0.00094 0.00347 0.00441 -0.00123 D73 2.04253 -0.00001 0.00104 0.00309 0.00413 2.04666 D74 2.09962 -0.00009 0.00182 0.00114 0.00297 2.10259 D75 -2.05050 -0.00002 0.00153 0.00106 0.00259 -2.04790 D76 -0.00232 -0.00008 0.00162 0.00069 0.00231 -0.00001 D77 0.39745 0.00021 0.02437 -0.00052 0.02380 0.42126 D78 2.39459 0.00036 0.02081 0.00445 0.02523 2.41982 D79 -1.66961 0.00000 0.01978 0.00143 0.02121 -1.64840 D80 -0.40323 -0.00006 -0.01800 0.00149 -0.01647 -0.41970 D81 -2.40262 -0.00025 -0.01469 -0.00205 -0.01671 -2.41933 D82 1.66980 -0.00017 -0.01461 -0.00318 -0.01780 1.65199 Item Value Threshold Converged? Maximum Force 0.001784 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.042168 0.001800 NO RMS Displacement 0.008484 0.001200 NO Predicted change in Energy=-6.070774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.987001 0.606360 1.016811 2 6 0 -1.973861 -0.734948 1.008442 3 6 0 -0.757136 -1.350693 0.349634 4 6 0 -0.783908 1.253993 0.363955 5 6 0 0.505887 0.740228 1.059255 6 6 0 0.521717 -0.817991 1.053095 7 6 0 -0.701491 -0.813293 -1.107480 8 6 0 -0.717228 0.733048 -1.099621 9 1 0 0.173165 1.136877 -1.609647 10 1 0 -1.591090 1.109740 -1.659960 11 1 0 0.196189 -1.193977 -1.622558 12 1 0 -1.567674 -1.202166 -1.671774 13 1 0 -2.756307 1.234986 1.435437 14 1 0 -2.731492 -1.383599 1.418157 15 1 0 -0.780283 -2.457222 0.377273 16 1 0 -0.831212 2.359445 0.402904 17 8 0 0.542322 1.107901 2.456293 18 8 0 0.562065 -1.196176 2.445431 19 6 0 0.229001 -0.049638 3.251585 20 1 0 1.417239 1.205583 0.639847 21 1 0 1.442639 -1.260691 0.630084 22 1 0 0.909702 -0.048652 4.113172 23 1 0 -0.844122 -0.061671 3.486194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341399 0.000000 3 C 2.405775 1.514460 0.000000 4 C 1.514292 2.405669 2.604863 0.000000 5 C 2.496840 2.885806 2.543765 1.552728 0.000000 6 C 2.885093 2.497359 1.553736 2.544149 1.558312 7 C 2.860168 2.470261 1.554051 2.538817 2.926761 8 C 2.471367 2.859733 2.538486 1.554956 2.481292 9 H 3.441808 3.868829 3.300340 2.196545 2.718652 10 H 2.752314 3.266459 3.284459 2.183709 3.453690 11 H 3.869600 3.441219 2.196117 3.301422 3.321022 12 H 3.267276 2.750789 2.182916 3.284997 3.940948 13 H 1.078077 2.162218 3.444037 2.244725 3.320874 14 H 2.162241 1.078248 2.245197 3.444027 3.888454 15 H 3.354208 2.188431 1.107116 3.711241 3.513264 16 H 2.187701 3.353743 3.711260 1.107148 2.200111 17 O 2.953155 3.438538 3.488737 2.481553 1.445069 18 O 3.433341 2.951032 2.481236 3.485329 2.382080 19 C 3.214843 3.217754 3.329644 3.326236 2.346672 20 H 3.477070 3.924421 3.368483 2.218898 1.105902 21 H 3.924012 3.477360 2.219406 3.369269 2.250637 22 H 4.290383 4.292468 4.317161 4.315301 3.179907 23 H 2.801838 2.805150 3.392220 3.388654 2.890606 6 7 8 9 10 6 C 0.000000 7 C 2.482810 0.000000 8 C 2.928293 1.546442 0.000000 9 H 3.321625 2.195532 1.102726 0.000000 10 H 3.942178 2.189675 1.104314 1.765181 0.000000 11 H 2.721480 1.102749 2.195728 2.331003 2.915969 12 H 3.455150 1.104501 2.189902 2.916419 2.312054 13 H 3.886688 3.857997 3.291854 4.226579 3.309818 14 H 3.322131 3.290136 3.857028 4.894633 4.122142 15 H 2.199777 2.216575 3.516109 4.215977 4.186997 16 H 3.514152 3.516299 2.217147 2.560041 2.528752 17 O 2.382950 4.235391 3.790977 4.082767 4.636268 18 O 1.443348 3.790297 4.233899 4.694469 5.177602 19 C 2.347213 4.522216 4.521166 5.004250 5.364714 20 H 2.251130 3.408524 2.793741 2.571511 3.787920 21 H 1.105901 2.795816 3.410558 3.517995 4.479593 22 H 3.179070 5.516868 5.516446 5.890554 6.397256 23 H 2.890936 4.656944 4.655898 5.332822 5.330391 11 12 13 14 15 11 H 0.000000 12 H 1.764569 0.000000 13 H 4.895756 4.123993 0.000000 14 H 4.225308 3.306821 2.618759 0.000000 15 H 2.559026 2.528586 4.319349 2.458317 0.000000 16 H 4.217210 4.187092 2.456934 4.318817 4.817004 17 O 4.696326 5.179714 3.455322 4.243013 4.333787 18 O 4.084411 4.635430 4.235827 3.455132 2.769370 19 C 5.006781 5.366175 3.722999 3.728999 3.882883 20 H 3.516721 4.477785 4.248801 4.951929 4.279508 21 H 2.575362 3.789982 4.950570 4.249652 2.537121 22 H 5.892323 6.397937 4.717798 4.722657 4.755439 23 H 5.335140 5.331876 3.089236 3.096198 3.925319 16 17 18 19 20 16 H 0.000000 17 O 2.769361 0.000000 18 O 4.330771 2.304188 0.000000 19 C 3.878494 1.438943 1.440612 0.000000 20 H 2.538321 2.018538 3.124084 3.131878 0.000000 21 H 4.281050 3.123433 2.018678 3.132384 2.466423 22 H 4.753504 2.053736 2.054026 1.098038 3.727557 23 H 3.920286 2.085863 2.085102 1.098535 3.849854 21 22 23 21 H 0.000000 22 H 3.726253 0.000000 23 H 3.850233 1.862571 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602616 0.668415 1.470920 2 6 0 -0.605700 -0.672979 1.468849 3 6 0 -0.726245 -1.302318 0.096628 4 6 0 -0.722524 1.302539 0.101033 5 6 0 0.428343 0.779255 -0.800434 6 6 0 0.428253 -0.779057 -0.801941 7 6 0 -2.040637 -0.770583 -0.539538 8 6 0 -2.038956 0.775856 -0.537323 9 1 0 -2.152374 1.169596 -1.561094 10 1 0 -2.900567 1.158682 0.037640 11 1 0 -2.156162 -1.161402 -1.564218 12 1 0 -2.903185 -1.153369 0.034405 13 1 0 -0.524379 1.305631 2.336994 14 1 0 -0.531599 -1.313116 2.333345 15 1 0 -0.710623 -2.408480 0.139843 16 1 0 -0.705090 2.408512 0.148954 17 8 0 1.724690 1.151481 -0.281628 18 8 0 1.721489 -1.152704 -0.281191 19 6 0 2.329085 -0.000294 0.333740 20 1 0 0.406431 1.234642 -1.807987 21 1 0 0.406412 -1.231780 -1.810694 22 1 0 3.390385 -0.002607 0.052097 23 1 0 2.117304 -0.001527 1.411668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0272886 1.1680701 1.0607413 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 387.9779427149 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003589 0.000702 0.000047 Ang= -0.42 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) = -0.114052602498 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 0.000055713 -0.000103815 0.000058341 2 6 0.000100515 -0.000012631 0.000194401 3 6 -0.000017065 0.000001031 0.000265779 4 6 -0.000156480 -0.000034091 -0.000284639 5 6 0.000141882 0.000278084 0.000639728 6 6 -0.000289553 0.000129230 -0.000308556 7 6 0.000079642 -0.000048120 -0.000222003 8 6 0.000036141 0.000063786 0.000171181 9 1 -0.000026590 0.000005949 -0.000049827 10 1 -0.000017873 0.000022312 -0.000037538 11 1 0.000030039 0.000036120 -0.000021285 12 1 -0.000013940 0.000036406 -0.000023084 13 1 -0.000051794 0.000035397 -0.000013764 14 1 0.000058050 -0.000005470 -0.000001446 15 1 -0.000039778 -0.000001545 0.000046317 16 1 0.000069099 -0.000010785 0.000044442 17 8 -0.000023380 0.000222213 -0.000572189 18 8 0.000008398 -0.000126494 0.000394739 19 6 0.000056188 -0.000571317 -0.000187378 20 1 0.000085362 0.000041741 -0.000083396 21 1 0.000080762 -0.000090862 -0.000043094 22 1 0.000085454 0.000045881 0.000101983 23 1 -0.000250794 0.000086982 -0.000068712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639728 RMS 0.000174780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502283 RMS 0.000085203 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -7.04D-05 DEPred=-6.07D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.0395D+00 3.0902D-01 Trust test= 1.16D+00 RLast= 1.03D-01 DXMaxT set to 6.18D-01 ITU= 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00325 0.00422 0.00556 0.01181 0.01534 Eigenvalues --- 0.01859 0.01915 0.02542 0.02997 0.03570 Eigenvalues --- 0.03723 0.04402 0.04531 0.04752 0.04901 Eigenvalues --- 0.04939 0.05047 0.05565 0.06672 0.06853 Eigenvalues --- 0.07578 0.07664 0.07843 0.07868 0.08207 Eigenvalues --- 0.08435 0.08626 0.09376 0.09764 0.10325 Eigenvalues --- 0.11186 0.11635 0.12333 0.16003 0.16006 Eigenvalues --- 0.16836 0.18363 0.21287 0.23882 0.25166 Eigenvalues --- 0.25828 0.26312 0.27530 0.27893 0.28320 Eigenvalues --- 0.29022 0.30615 0.32399 0.32790 0.32996 Eigenvalues --- 0.33152 0.33175 0.33280 0.33301 0.33913 Eigenvalues --- 0.36227 0.36228 0.36395 0.37249 0.37379 Eigenvalues --- 0.38020 0.47286 0.53292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.46645134D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02660 0.06574 -0.18973 0.09739 Iteration 1 RMS(Cart)= 0.00244362 RMS(Int)= 0.00001080 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53488 -0.00003 -0.00025 0.00030 0.00005 2.53492 R2 2.86160 0.00006 -0.00009 0.00027 0.00019 2.86178 R3 2.03727 0.00005 -0.00001 0.00020 0.00019 2.03746 R4 2.86192 -0.00008 -0.00006 -0.00005 -0.00012 2.86180 R5 2.03759 -0.00004 -0.00007 -0.00003 -0.00010 2.03750 R6 2.93613 -0.00022 -0.00019 -0.00056 -0.00075 2.93538 R7 2.93673 0.00026 0.00020 0.00067 0.00087 2.93760 R8 2.09215 0.00000 0.00005 0.00002 0.00007 2.09221 R9 2.93423 0.00004 -0.00012 0.00078 0.00066 2.93489 R10 2.93844 -0.00006 0.00007 -0.00053 -0.00046 2.93798 R11 2.09221 -0.00001 -0.00003 -0.00005 -0.00008 2.09213 R12 2.94478 0.00013 0.00076 0.00008 0.00084 2.94562 R13 2.73079 -0.00050 -0.00056 -0.00080 -0.00137 2.72942 R14 2.08985 0.00012 0.00022 0.00014 0.00036 2.09022 R15 2.72753 0.00020 -0.00016 0.00094 0.00079 2.72832 R16 2.08985 0.00012 0.00022 0.00003 0.00025 2.09010 R17 2.92235 0.00006 -0.00002 0.00010 0.00009 2.92244 R18 2.08389 0.00002 0.00003 0.00004 0.00008 2.08397 R19 2.08720 0.00001 0.00001 0.00002 0.00003 2.08723 R20 2.08385 0.00000 0.00002 -0.00003 0.00000 2.08384 R21 2.08685 0.00004 -0.00006 0.00016 0.00010 2.08695 R22 2.71921 0.00036 0.00044 0.00084 0.00127 2.72048 R23 2.72236 -0.00019 -0.00001 -0.00067 -0.00067 2.72169 R24 2.07499 0.00013 0.00019 0.00007 0.00026 2.07525 R25 2.07593 0.00023 -0.00011 0.00068 0.00057 2.07650 A1 2.00114 0.00002 0.00016 -0.00015 0.00002 2.00115 A2 2.20492 -0.00001 -0.00012 0.00017 0.00004 2.20496 A3 2.07713 -0.00002 -0.00004 -0.00002 -0.00006 2.07707 A4 2.00109 0.00000 0.00000 -0.00007 -0.00007 2.00102 A5 2.20469 0.00003 -0.00007 0.00032 0.00025 2.20493 A6 2.07741 -0.00004 0.00007 -0.00024 -0.00018 2.07724 A7 1.90172 -0.00007 -0.00041 -0.00011 -0.00052 1.90120 A8 1.87135 0.00007 0.00026 0.00065 0.00091 1.87226 A9 1.95919 -0.00002 -0.00008 -0.00032 -0.00040 1.95879 A10 1.85093 0.00001 0.00028 -0.00046 -0.00018 1.85074 A11 1.92685 0.00000 0.00018 0.00001 0.00019 1.92704 A12 1.94957 0.00002 -0.00021 0.00023 0.00002 1.94959 A13 1.90222 -0.00012 -0.00022 -0.00041 -0.00063 1.90159 A14 1.87191 0.00007 0.00009 0.00019 0.00028 1.87219 A15 1.95834 0.00003 -0.00028 0.00034 0.00005 1.95839 A16 1.84939 0.00007 0.00005 0.00065 0.00070 1.85009 A17 1.92848 -0.00002 -0.00004 -0.00076 -0.00081 1.92767 A18 1.94922 -0.00002 0.00042 0.00003 0.00045 1.94967 A19 1.91509 -0.00008 0.00011 -0.00054 -0.00041 1.91467 A20 1.94945 -0.00009 -0.00040 0.00021 -0.00016 1.94928 A21 1.95571 0.00005 -0.00011 -0.00002 -0.00011 1.95560 A22 1.83173 0.00006 -0.00020 0.00001 -0.00020 1.83153 A23 1.99423 0.00001 -0.00004 -0.00030 -0.00032 1.99392 A24 1.81192 0.00005 0.00057 0.00072 0.00128 1.81320 A25 1.91374 0.00007 -0.00033 0.00042 0.00010 1.91383 A26 1.94973 -0.00018 -0.00032 -0.00006 -0.00038 1.94935 A27 1.95517 0.00002 0.00015 0.00001 0.00016 1.95533 A28 1.83224 0.00008 0.00005 -0.00022 -0.00017 1.83207 A29 1.99353 -0.00003 0.00026 0.00004 0.00031 1.99384 A30 1.81401 0.00003 0.00016 -0.00025 -0.00007 1.81393 A31 1.91841 -0.00005 0.00013 -0.00020 -0.00007 1.91834 A32 1.92594 0.00005 -0.00004 0.00016 0.00012 1.92605 A33 1.90626 0.00003 -0.00005 0.00032 0.00027 1.90653 A34 1.93462 0.00000 -0.00005 -0.00029 -0.00034 1.93428 A35 1.92482 -0.00002 -0.00003 -0.00022 -0.00025 1.92456 A36 1.85273 0.00000 0.00003 0.00026 0.00029 1.85302 A37 1.91795 0.00002 -0.00012 0.00008 -0.00004 1.91791 A38 1.92545 0.00001 0.00017 0.00019 0.00036 1.92582 A39 1.90644 0.00000 0.00001 0.00005 0.00006 1.90650 A40 1.93437 0.00000 0.00010 -0.00003 0.00007 1.93444 A41 1.92470 -0.00001 -0.00011 0.00005 -0.00006 1.92464 A42 1.85391 -0.00002 -0.00004 -0.00036 -0.00040 1.85351 A43 1.90092 -0.00008 -0.00110 0.00048 -0.00069 1.90023 A44 1.90162 -0.00026 -0.00131 -0.00002 -0.00137 1.90024 A45 1.85522 0.00018 -0.00007 -0.00035 -0.00046 1.85476 A46 1.87336 -0.00007 0.00027 -0.00069 -0.00041 1.87295 A47 1.91724 -0.00016 -0.00035 -0.00056 -0.00090 1.91634 A48 1.87180 -0.00002 0.00032 0.00021 0.00055 1.87235 A49 1.91414 0.00002 -0.00014 0.00090 0.00077 1.91491 A50 2.02419 0.00006 -0.00003 0.00042 0.00039 2.02458 D1 0.00167 -0.00002 -0.00070 -0.00120 -0.00190 -0.00024 D2 -3.14039 0.00002 -0.00031 -0.00029 -0.00060 -3.14098 D3 -3.13972 -0.00003 0.00014 -0.00177 -0.00162 -3.14134 D4 0.00141 0.00001 0.00054 -0.00085 -0.00032 0.00110 D5 -0.98942 -0.00005 0.00039 0.00021 0.00060 -0.98882 D6 1.00537 0.00001 0.00039 0.00086 0.00125 1.00662 D7 -3.13110 0.00005 0.00079 0.00125 0.00204 -3.12906 D8 2.15198 -0.00004 -0.00039 0.00073 0.00034 2.15233 D9 -2.13642 0.00002 -0.00039 0.00139 0.00099 -2.13542 D10 0.01030 0.00006 0.00002 0.00177 0.00179 0.01209 D11 0.98790 0.00009 0.00102 0.00093 0.00195 0.98985 D12 -1.00815 0.00008 0.00077 0.00119 0.00196 -1.00619 D13 3.12772 0.00002 0.00091 0.00066 0.00156 3.12928 D14 -2.15327 0.00005 0.00066 0.00009 0.00075 -2.15252 D15 2.13387 0.00004 0.00041 0.00035 0.00075 2.13462 D16 -0.01344 -0.00001 0.00054 -0.00019 0.00036 -0.01309 D17 -0.93947 -0.00005 -0.00058 0.00071 0.00013 -0.93934 D18 1.08424 -0.00002 -0.00090 0.00066 -0.00024 1.08400 D19 3.11138 -0.00008 -0.00080 0.00032 -0.00048 3.11090 D20 1.06982 0.00000 -0.00034 0.00118 0.00084 1.07066 D21 3.09352 0.00003 -0.00065 0.00113 0.00047 3.09399 D22 -1.16252 -0.00003 -0.00055 0.00079 0.00023 -1.16229 D23 -3.09862 0.00003 -0.00032 0.00118 0.00086 -3.09776 D24 -1.07492 0.00006 -0.00064 0.00114 0.00049 -1.07443 D25 0.95223 0.00000 -0.00054 0.00079 0.00025 0.95248 D26 0.95627 -0.00004 -0.00025 -0.00044 -0.00069 0.95557 D27 3.09519 -0.00005 -0.00026 -0.00083 -0.00109 3.09410 D28 -1.15765 -0.00001 -0.00027 -0.00024 -0.00051 -1.15816 D29 -1.07362 0.00000 -0.00003 -0.00040 -0.00043 -1.07405 D30 1.06530 -0.00001 -0.00004 -0.00079 -0.00083 1.06447 D31 3.09564 0.00004 -0.00005 -0.00020 -0.00025 3.09539 D32 3.10952 -0.00002 -0.00031 -0.00026 -0.00056 3.10896 D33 -1.03475 -0.00002 -0.00031 -0.00065 -0.00096 -1.03571 D34 0.99560 0.00002 -0.00032 -0.00006 -0.00038 0.99522 D35 0.93618 0.00005 -0.00021 0.00144 0.00122 0.93740 D36 -1.08756 0.00008 0.00017 0.00163 0.00182 -1.08574 D37 -3.11225 0.00004 -0.00022 0.00061 0.00039 -3.11186 D38 -1.07320 0.00000 -0.00024 0.00108 0.00084 -1.07236 D39 -3.09694 0.00002 0.00015 0.00127 0.00144 -3.09551 D40 1.16155 -0.00002 -0.00024 0.00025 0.00001 1.16156 D41 3.09568 -0.00001 -0.00075 0.00108 0.00032 3.09600 D42 1.07194 0.00002 -0.00037 0.00127 0.00092 1.07286 D43 -0.95275 -0.00002 -0.00076 0.00024 -0.00051 -0.95326 D44 -0.95559 0.00006 0.00019 -0.00023 -0.00004 -0.95564 D45 -3.09357 0.00004 0.00003 -0.00038 -0.00035 -3.09392 D46 1.15801 0.00005 -0.00002 -0.00008 -0.00011 1.15790 D47 1.07438 -0.00002 0.00000 -0.00030 -0.00029 1.07409 D48 -1.06360 -0.00003 -0.00015 -0.00045 -0.00060 -1.06420 D49 -3.09520 -0.00002 -0.00021 -0.00015 -0.00036 -3.09556 D50 -3.10793 -0.00001 0.00022 -0.00080 -0.00058 -3.10852 D51 1.03727 -0.00003 0.00006 -0.00095 -0.00089 1.03638 D52 -0.99433 -0.00001 0.00001 -0.00065 -0.00065 -0.99498 D53 0.00252 -0.00004 0.00030 -0.00168 -0.00137 0.00114 D54 -2.09437 0.00009 0.00082 -0.00170 -0.00088 -2.09524 D55 2.21335 0.00002 0.00045 -0.00129 -0.00084 2.21251 D56 2.09948 -0.00016 -0.00021 -0.00170 -0.00190 2.09758 D57 0.00259 -0.00002 0.00031 -0.00172 -0.00140 0.00119 D58 -1.97288 -0.00009 -0.00006 -0.00132 -0.00136 -1.97424 D59 -2.21070 -0.00005 0.00034 -0.00098 -0.00063 -2.21134 D60 1.97560 0.00009 0.00085 -0.00100 -0.00014 1.97546 D61 0.00013 0.00002 0.00049 -0.00059 -0.00010 0.00003 D62 1.81551 -0.00007 -0.00374 0.00080 -0.00292 1.81259 D63 -0.25847 0.00004 -0.00357 0.00133 -0.00222 -0.26070 D64 -2.35706 -0.00003 -0.00370 0.00133 -0.00236 -2.35942 D65 -1.81889 0.00000 0.00355 0.00130 0.00486 -1.81404 D66 0.25393 0.00004 0.00302 0.00164 0.00467 0.25860 D67 2.35290 0.00005 0.00343 0.00148 0.00492 2.35781 D68 -0.00015 0.00001 -0.00007 0.00024 0.00017 0.00002 D69 2.13254 0.00004 0.00013 0.00052 0.00065 2.13319 D70 -2.10275 0.00000 0.00007 0.00009 0.00016 -2.10258 D71 -2.13393 -0.00001 -0.00007 0.00037 0.00029 -2.13363 D72 -0.00123 0.00001 0.00012 0.00065 0.00077 -0.00046 D73 2.04666 -0.00002 0.00007 0.00022 0.00029 2.04695 D74 2.10259 0.00000 -0.00006 0.00036 0.00030 2.10289 D75 -2.04790 0.00003 0.00013 0.00065 0.00078 -2.04712 D76 -0.00001 0.00000 0.00008 0.00022 0.00030 0.00029 D77 0.42126 0.00007 0.00576 -0.00035 0.00540 0.42665 D78 2.41982 0.00010 0.00623 -0.00060 0.00561 2.42544 D79 -1.64840 0.00003 0.00615 -0.00093 0.00522 -1.64317 D80 -0.41970 -0.00002 -0.00545 -0.00069 -0.00615 -0.42584 D81 -2.41933 -0.00002 -0.00589 0.00017 -0.00571 -2.42504 D82 1.65199 -0.00010 -0.00597 -0.00108 -0.00707 1.64493 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.015807 0.001800 NO RMS Displacement 0.002445 0.001200 NO Predicted change in Energy=-3.485335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985506 0.606773 1.018210 2 6 0 -1.971683 -0.734563 1.011612 3 6 0 -0.756307 -1.350437 0.350581 4 6 0 -0.783075 1.254219 0.363723 5 6 0 0.507209 0.740714 1.059088 6 6 0 0.523108 -0.817947 1.052299 7 6 0 -0.701836 -0.813269 -1.107155 8 6 0 -0.717735 0.733119 -1.099600 9 1 0 0.171857 1.137013 -1.610965 10 1 0 -1.592226 1.109554 -1.659232 11 1 0 0.195694 -1.193622 -1.622827 12 1 0 -1.568437 -1.202092 -1.670869 13 1 0 -2.754809 1.235654 1.436711 14 1 0 -2.728308 -1.383238 1.423010 15 1 0 -0.779898 -2.456984 0.378546 16 1 0 -0.829879 2.359637 0.403049 17 8 0 0.542878 1.107356 2.455670 18 8 0 0.564695 -1.196559 2.444917 19 6 0 0.225991 -0.051037 3.249526 20 1 0 1.418526 1.206038 0.639064 21 1 0 1.443681 -1.260806 0.628353 22 1 0 0.901981 -0.048979 4.114986 23 1 0 -0.848798 -0.063100 3.477830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341423 0.000000 3 C 2.405687 1.514398 0.000000 4 C 1.514391 2.405785 2.604827 0.000000 5 C 2.496646 2.885066 2.543889 1.553079 0.000000 6 C 2.885157 2.496515 1.553337 2.544430 1.558757 7 C 2.860333 2.471413 1.554513 2.538619 2.927330 8 C 2.471503 2.860715 2.538842 1.554712 2.482031 9 H 3.442082 3.869815 3.300994 2.196594 2.720054 10 H 2.752482 3.267746 3.284763 2.183575 3.454408 11 H 3.869643 3.442169 2.196642 3.300954 3.321350 12 H 3.267581 2.752616 2.183535 3.284787 3.941506 13 H 1.078175 2.162348 3.444061 2.244856 3.320892 14 H 2.162351 1.078197 2.244987 3.444154 3.887439 15 H 3.353992 2.188117 1.107151 3.711234 3.513553 16 H 2.187791 3.353825 3.711175 1.107107 2.199797 17 O 2.951203 3.435256 3.487123 2.481121 1.444347 18 O 3.433806 2.949748 2.480921 3.486282 2.382615 19 C 3.209704 3.210177 3.325242 3.324119 2.346055 20 H 3.477112 3.924059 3.368781 2.219275 1.106094 21 H 3.924177 3.476856 2.219265 3.369544 2.251355 22 H 4.284578 4.284728 4.314447 4.313898 3.180876 23 H 2.791158 2.791767 3.383116 3.381909 2.887072 6 7 8 9 10 6 C 0.000000 7 C 2.482690 0.000000 8 C 2.928509 1.546488 0.000000 9 H 3.322381 2.195623 1.102723 0.000000 10 H 3.942372 2.189710 1.104367 1.764956 0.000000 11 H 2.721145 1.102790 2.195552 2.330787 2.915922 12 H 3.455108 1.104516 2.189768 2.916097 2.311797 13 H 3.887131 3.857983 3.291669 4.226515 3.309436 14 H 3.320947 3.291381 3.858099 4.895674 4.123701 15 H 2.199593 2.217025 3.516466 4.216728 4.187195 16 H 3.514135 3.516311 2.217226 2.560183 2.529206 17 O 2.382568 4.234599 3.790665 4.083632 4.635849 18 O 1.443766 3.790544 4.234605 4.695748 5.178272 19 C 2.346111 4.519129 4.518895 5.003875 5.361790 20 H 2.251455 3.409224 2.794676 2.573242 3.788944 21 H 1.106033 2.795625 3.410759 3.518752 4.479775 22 H 3.180394 5.516078 5.516073 5.892891 6.395691 23 H 2.887061 4.648272 4.648010 5.327085 5.321391 11 12 13 14 15 11 H 0.000000 12 H 1.764806 0.000000 13 H 4.895674 4.123971 0.000000 14 H 4.226448 3.309109 2.619062 0.000000 15 H 2.559952 2.529159 4.319208 2.457669 0.000000 16 H 4.216827 4.187185 2.457061 4.318966 4.816943 17 O 4.695655 5.178757 3.453908 4.239116 4.332286 18 O 4.084447 4.635728 4.236891 3.452971 2.768843 19 C 5.004622 5.362387 3.718473 3.720054 3.878521 20 H 3.517077 4.478485 4.248981 4.951278 4.280031 21 H 2.574839 3.789818 4.951068 4.248759 2.537232 22 H 5.893347 6.395995 4.711216 4.712322 4.752703 23 H 5.327827 5.322056 3.079903 3.081819 3.916758 16 17 18 19 20 16 H 0.000000 17 O 2.768741 0.000000 18 O 4.331350 2.304043 0.000000 19 C 3.876679 1.439618 1.440256 0.000000 20 H 2.538075 2.019048 3.124516 3.133192 0.000000 21 H 4.281057 3.123896 2.019071 3.133187 2.466996 22 H 4.751763 2.054117 2.054222 1.098175 3.731477 23 H 3.914625 2.086035 2.085570 1.098835 3.848384 21 22 23 21 H 0.000000 22 H 3.730760 0.000000 23 H 3.848308 1.863168 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600935 0.669503 1.470301 2 6 0 -0.601151 -0.671920 1.469281 3 6 0 -0.724332 -1.302469 0.097918 4 6 0 -0.723579 1.302358 0.099960 5 6 0 0.427583 0.779510 -0.801987 6 6 0 0.428072 -0.779247 -0.802672 7 6 0 -2.040386 -0.772371 -0.537306 8 6 0 -2.040168 0.774116 -0.536186 9 1 0 -2.155804 1.167098 -1.559998 10 1 0 -2.901443 1.156487 0.039683 11 1 0 -2.156617 -1.163688 -1.561761 12 1 0 -2.902074 -1.155309 0.037852 13 1 0 -0.522948 1.307659 2.335827 14 1 0 -0.524317 -1.311402 2.333959 15 1 0 -0.707770 -2.408599 0.142467 16 1 0 -0.706385 2.408342 0.146764 17 8 0 1.723131 1.152026 -0.283407 18 8 0 1.722526 -1.152017 -0.283159 19 6 0 2.325858 0.000311 0.335280 20 1 0 0.404381 1.234115 -1.810074 21 1 0 0.405183 -1.232880 -1.811137 22 1 0 3.388734 -0.000303 0.059089 23 1 0 2.108035 -0.000335 1.412310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269475 1.1688479 1.0614582 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 388.0128067257 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000330 -0.000308 -0.000341 Ang= 0.06 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) = -0.114056936017 A.U. after 10 cycles NFock= 9 Conv=0.69D-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 0.000034560 -0.000070404 0.000043371 2 6 -0.000025891 0.000061343 -0.000079205 3 6 -0.000026102 -0.000010062 0.000024692 4 6 -0.000081628 -0.000062739 -0.000117969 5 6 0.000106308 0.000029473 0.000183901 6 6 -0.000063725 0.000102367 -0.000214675 7 6 0.000018005 -0.000053324 -0.000023100 8 6 0.000006361 0.000025825 0.000148606 9 1 -0.000006585 -0.000000597 -0.000017641 10 1 -0.000017440 0.000014213 -0.000022031 11 1 -0.000010100 0.000004994 0.000022200 12 1 0.000014670 0.000011886 0.000023862 13 1 -0.000004482 0.000003111 -0.000011703 14 1 0.000032073 -0.000002222 0.000020351 15 1 -0.000021909 0.000008256 0.000000936 16 1 0.000030173 0.000009377 0.000000741 17 8 -0.000017692 0.000084160 -0.000151257 18 8 0.000003672 0.000015379 0.000146492 19 6 0.000082457 -0.000228405 0.000003041 20 1 -0.000011097 0.000009015 0.000016409 21 1 0.000024298 -0.000023051 0.000023953 22 1 0.000025630 0.000023569 0.000003634 23 1 -0.000091558 0.000047835 -0.000024608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228405 RMS 0.000066968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114859 RMS 0.000024442 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -4.33D-06 DEPred=-3.49D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 1.0395D+00 5.8100D-02 Trust test= 1.24D+00 RLast= 1.94D-02 DXMaxT set to 6.18D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00326 0.00421 0.00544 0.01176 0.01565 Eigenvalues --- 0.01901 0.01921 0.02531 0.02975 0.03512 Eigenvalues --- 0.03617 0.04398 0.04527 0.04748 0.04890 Eigenvalues --- 0.04933 0.05053 0.05681 0.06559 0.06767 Eigenvalues --- 0.07431 0.07670 0.07836 0.07883 0.08290 Eigenvalues --- 0.08469 0.08658 0.09363 0.09797 0.10297 Eigenvalues --- 0.10907 0.11609 0.12306 0.15987 0.16004 Eigenvalues --- 0.16820 0.18408 0.20458 0.23897 0.24492 Eigenvalues --- 0.25727 0.26193 0.27412 0.28081 0.28396 Eigenvalues --- 0.29176 0.30400 0.31513 0.32816 0.32963 Eigenvalues --- 0.33147 0.33172 0.33280 0.33347 0.33476 Eigenvalues --- 0.35600 0.36228 0.36238 0.37249 0.37410 Eigenvalues --- 0.37728 0.47396 0.53105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.27026897D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24118 -0.20142 -0.10964 0.08785 -0.01797 Iteration 1 RMS(Cart)= 0.00052830 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53492 -0.00006 0.00000 -0.00012 -0.00012 2.53480 R2 2.86178 0.00000 0.00009 -0.00014 -0.00006 2.86173 R3 2.03746 0.00000 0.00007 -0.00006 0.00002 2.03747 R4 2.86180 -0.00004 -0.00001 -0.00008 -0.00009 2.86171 R5 2.03750 -0.00001 -0.00002 -0.00003 -0.00005 2.03745 R6 2.93538 0.00000 0.00004 -0.00007 -0.00003 2.93535 R7 2.93760 -0.00005 0.00004 -0.00020 -0.00017 2.93744 R8 2.09221 -0.00001 -0.00002 0.00001 -0.00001 2.09220 R9 2.93489 0.00004 0.00031 -0.00004 0.00028 2.93517 R10 2.93798 -0.00009 -0.00019 -0.00019 -0.00038 2.93760 R11 2.09213 0.00001 -0.00001 0.00004 0.00002 2.09215 R12 2.94562 -0.00001 -0.00004 0.00013 0.00008 2.94571 R13 2.72942 -0.00011 -0.00035 -0.00010 -0.00045 2.72897 R14 2.09022 -0.00001 0.00005 -0.00006 -0.00001 2.09020 R15 2.72832 0.00010 0.00034 0.00016 0.00049 2.72882 R16 2.09010 0.00002 0.00010 -0.00005 0.00005 2.09015 R17 2.92244 0.00002 0.00001 0.00008 0.00009 2.92253 R18 2.08397 -0.00002 -0.00001 -0.00006 -0.00006 2.08391 R19 2.08723 -0.00003 -0.00001 -0.00009 -0.00010 2.08714 R20 2.08384 0.00000 -0.00003 0.00004 0.00001 2.08386 R21 2.08695 0.00003 0.00004 0.00008 0.00012 2.08707 R22 2.72048 0.00010 0.00024 0.00028 0.00052 2.72100 R23 2.72169 -0.00008 -0.00019 -0.00018 -0.00037 2.72132 R24 2.07525 0.00002 0.00015 -0.00010 0.00005 2.07530 R25 2.07650 0.00008 0.00020 0.00012 0.00032 2.07682 A1 2.00115 0.00001 -0.00009 0.00005 -0.00004 2.00111 A2 2.20496 0.00000 0.00005 0.00001 0.00006 2.20502 A3 2.07707 -0.00001 0.00004 -0.00006 -0.00002 2.07705 A4 2.00102 0.00001 -0.00001 0.00008 0.00007 2.00109 A5 2.20493 0.00001 0.00008 0.00001 0.00008 2.20501 A6 2.07724 -0.00002 -0.00007 -0.00009 -0.00015 2.07708 A7 1.90120 0.00000 0.00006 0.00009 0.00015 1.90135 A8 1.87226 0.00000 0.00020 -0.00016 0.00005 1.87230 A9 1.95879 -0.00001 -0.00017 0.00001 -0.00016 1.95863 A10 1.85074 -0.00001 -0.00016 -0.00013 -0.00030 1.85045 A11 1.92704 0.00001 0.00012 0.00011 0.00023 1.92727 A12 1.94959 0.00000 -0.00004 0.00007 0.00003 1.94962 A13 1.90159 0.00000 -0.00011 -0.00013 -0.00024 1.90135 A14 1.87219 -0.00001 0.00004 0.00004 0.00008 1.87227 A15 1.95839 0.00001 0.00007 0.00012 0.00019 1.95858 A16 1.85009 0.00002 0.00026 0.00008 0.00033 1.85043 A17 1.92767 -0.00002 -0.00022 -0.00018 -0.00040 1.92727 A18 1.94967 0.00000 -0.00001 0.00007 0.00005 1.94972 A19 1.91467 -0.00004 -0.00019 -0.00021 -0.00040 1.91427 A20 1.94928 -0.00001 -0.00006 -0.00008 -0.00015 1.94913 A21 1.95560 0.00002 0.00015 -0.00013 0.00002 1.95562 A22 1.83153 0.00003 -0.00001 0.00021 0.00021 1.83174 A23 1.99392 0.00002 -0.00004 0.00019 0.00015 1.99406 A24 1.81320 -0.00001 0.00015 0.00006 0.00021 1.81341 A25 1.91383 0.00003 0.00008 0.00022 0.00030 1.91414 A26 1.94935 -0.00002 -0.00025 0.00007 -0.00018 1.94917 A27 1.95533 0.00000 0.00006 0.00015 0.00021 1.95554 A28 1.83207 -0.00001 0.00011 -0.00032 -0.00021 1.83187 A29 1.99384 0.00000 -0.00005 0.00026 0.00021 1.99405 A30 1.81393 -0.00001 0.00003 -0.00045 -0.00042 1.81351 A31 1.91834 -0.00002 -0.00012 -0.00007 -0.00019 1.91815 A32 1.92605 0.00000 0.00001 -0.00007 -0.00006 1.92600 A33 1.90653 0.00000 0.00005 -0.00007 -0.00002 1.90651 A34 1.93428 0.00001 -0.00003 0.00010 0.00007 1.93435 A35 1.92456 0.00000 -0.00003 0.00003 0.00000 1.92457 A36 1.85302 0.00000 0.00013 0.00008 0.00020 1.85322 A37 1.91791 0.00001 0.00006 0.00013 0.00019 1.91809 A38 1.92582 0.00000 0.00006 0.00009 0.00014 1.92596 A39 1.90650 0.00000 -0.00002 0.00003 0.00000 1.90650 A40 1.93444 0.00000 0.00001 -0.00007 -0.00007 1.93438 A41 1.92464 -0.00001 0.00002 -0.00007 -0.00005 1.92459 A42 1.85351 0.00000 -0.00012 -0.00011 -0.00023 1.85328 A43 1.90023 -0.00001 -0.00002 -0.00010 -0.00010 1.90013 A44 1.90024 -0.00003 -0.00038 0.00019 -0.00018 1.90006 A45 1.85476 0.00003 0.00012 -0.00014 0.00000 1.85475 A46 1.87295 -0.00002 -0.00004 -0.00019 -0.00024 1.87271 A47 1.91634 -0.00007 -0.00049 -0.00024 -0.00073 1.91561 A48 1.87235 0.00001 0.00028 0.00000 0.00028 1.87263 A49 1.91491 0.00002 0.00001 0.00032 0.00032 1.91524 A50 2.02458 0.00003 0.00014 0.00021 0.00035 2.02493 D1 -0.00024 0.00001 -0.00029 0.00072 0.00042 0.00019 D2 -3.14098 -0.00001 -0.00035 -0.00044 -0.00079 3.14142 D3 -3.14134 0.00000 -0.00035 0.00039 0.00004 -3.14130 D4 0.00110 -0.00002 -0.00040 -0.00077 -0.00117 -0.00007 D5 -0.98882 -0.00002 -0.00006 -0.00064 -0.00070 -0.98952 D6 1.00662 -0.00001 0.00021 -0.00059 -0.00039 1.00623 D7 -3.12906 0.00000 0.00026 -0.00040 -0.00015 -3.12920 D8 2.15233 -0.00001 -0.00001 -0.00034 -0.00035 2.15198 D9 -2.13542 0.00000 0.00025 -0.00029 -0.00004 -2.13546 D10 0.01209 0.00001 0.00030 -0.00010 0.00021 0.01229 D11 0.98985 -0.00001 0.00018 -0.00071 -0.00053 0.98933 D12 -1.00619 0.00000 0.00024 -0.00052 -0.00028 -1.00646 D13 3.12928 0.00000 0.00026 -0.00051 -0.00024 3.12904 D14 -2.15252 0.00000 0.00023 0.00036 0.00059 -2.15193 D15 2.13462 0.00001 0.00029 0.00055 0.00084 2.13546 D16 -0.01309 0.00001 0.00031 0.00056 0.00087 -0.01221 D17 -0.93934 0.00002 0.00040 0.00039 0.00079 -0.93854 D18 1.08400 0.00001 0.00043 0.00018 0.00062 1.08462 D19 3.11090 -0.00001 0.00035 -0.00024 0.00011 3.11101 D20 1.07066 0.00001 0.00058 0.00018 0.00076 1.07142 D21 3.09399 0.00001 0.00061 -0.00003 0.00059 3.09458 D22 -1.16229 -0.00001 0.00053 -0.00045 0.00008 -1.16221 D23 -3.09776 0.00002 0.00050 0.00025 0.00075 -3.09701 D24 -1.07443 0.00001 0.00053 0.00004 0.00057 -1.07385 D25 0.95248 -0.00001 0.00045 -0.00038 0.00006 0.95254 D26 0.95557 -0.00001 -0.00011 -0.00003 -0.00014 0.95544 D27 3.09410 0.00000 -0.00022 0.00001 -0.00021 3.09389 D28 -1.15816 0.00000 -0.00003 0.00002 -0.00001 -1.15817 D29 -1.07405 0.00000 -0.00019 0.00001 -0.00018 -1.07424 D30 1.06447 0.00000 -0.00030 0.00005 -0.00026 1.06421 D31 3.09539 0.00001 -0.00012 0.00006 -0.00006 3.09534 D32 3.10896 -0.00001 -0.00021 -0.00008 -0.00029 3.10867 D33 -1.03571 -0.00001 -0.00032 -0.00004 -0.00036 -1.03607 D34 0.99522 0.00000 -0.00013 -0.00003 -0.00016 0.99506 D35 0.93740 0.00001 0.00062 0.00026 0.00088 0.93828 D36 -1.08574 0.00000 0.00079 0.00017 0.00096 -1.08479 D37 -3.11186 0.00001 0.00054 0.00024 0.00078 -3.11109 D38 -1.07236 0.00001 0.00050 0.00023 0.00073 -1.07163 D39 -3.09551 0.00000 0.00067 0.00014 0.00081 -3.09470 D40 1.16156 0.00000 0.00042 0.00021 0.00063 1.16219 D41 3.09600 0.00001 0.00049 0.00020 0.00069 3.09669 D42 1.07286 0.00000 0.00066 0.00011 0.00076 1.07362 D43 -0.95326 0.00001 0.00041 0.00018 0.00058 -0.95268 D44 -0.95564 0.00001 -0.00011 0.00009 -0.00001 -0.95565 D45 -3.09392 0.00000 -0.00019 0.00004 -0.00015 -3.09407 D46 1.15790 0.00001 -0.00006 0.00011 0.00005 1.15795 D47 1.07409 0.00001 -0.00009 0.00000 -0.00009 1.07400 D48 -1.06420 0.00001 -0.00017 -0.00005 -0.00023 -1.06443 D49 -3.09556 0.00001 -0.00005 0.00001 -0.00003 -3.09559 D50 -3.10852 -0.00001 -0.00021 -0.00013 -0.00034 -3.10885 D51 1.03638 -0.00001 -0.00029 -0.00018 -0.00047 1.03591 D52 -0.99498 0.00000 -0.00016 -0.00012 -0.00028 -0.99526 D53 0.00114 -0.00002 -0.00072 -0.00023 -0.00095 0.00019 D54 -2.09524 0.00000 -0.00052 -0.00025 -0.00078 -2.09602 D55 2.21251 0.00001 -0.00060 0.00035 -0.00025 2.21226 D56 2.09758 -0.00003 -0.00090 -0.00031 -0.00121 2.09637 D57 0.00119 -0.00001 -0.00070 -0.00033 -0.00104 0.00015 D58 -1.97424 0.00000 -0.00078 0.00027 -0.00051 -1.97475 D59 -2.21134 -0.00001 -0.00074 -0.00002 -0.00076 -2.21210 D60 1.97546 0.00000 -0.00055 -0.00004 -0.00059 1.97487 D61 0.00003 0.00002 -0.00063 0.00056 -0.00007 -0.00004 D62 1.81259 -0.00001 0.00020 -0.00005 0.00015 1.81274 D63 -0.26070 0.00002 0.00047 0.00011 0.00058 -0.26012 D64 -2.35942 -0.00001 0.00045 -0.00022 0.00022 -2.35920 D65 -1.81404 -0.00001 0.00069 0.00040 0.00108 -1.81296 D66 0.25860 0.00001 0.00072 0.00051 0.00123 0.25983 D67 2.35781 0.00000 0.00073 0.00046 0.00118 2.35899 D68 0.00002 0.00001 0.00009 0.00008 0.00017 0.00019 D69 2.13319 0.00001 0.00020 0.00023 0.00043 2.13363 D70 -2.10258 0.00000 0.00007 0.00001 0.00008 -2.10250 D71 -2.13363 0.00001 0.00018 0.00014 0.00032 -2.13331 D72 -0.00046 0.00001 0.00029 0.00030 0.00058 0.00012 D73 2.04695 0.00000 0.00016 0.00007 0.00023 2.04718 D74 2.10289 -0.00001 0.00006 -0.00003 0.00003 2.10292 D75 -2.04712 0.00000 0.00017 0.00012 0.00029 -2.04683 D76 0.00029 -0.00001 0.00004 -0.00010 -0.00006 0.00022 D77 0.42665 0.00000 0.00005 0.00015 0.00021 0.42686 D78 2.42544 0.00001 0.00041 0.00000 0.00041 2.42585 D79 -1.64317 -0.00001 0.00023 -0.00002 0.00021 -1.64297 D80 -0.42584 0.00001 -0.00044 -0.00046 -0.00090 -0.42674 D81 -2.42504 0.00002 -0.00057 -0.00018 -0.00075 -2.42579 D82 1.64493 -0.00005 -0.00095 -0.00065 -0.00159 1.64333 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002679 0.001800 NO RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-3.566245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985159 0.607022 1.018450 2 6 0 -1.971522 -0.734250 1.011743 3 6 0 -0.756303 -1.350321 0.350714 4 6 0 -0.782912 1.254287 0.363515 5 6 0 0.507432 0.741037 1.059285 6 6 0 0.523359 -0.817666 1.051820 7 6 0 -0.701881 -0.813479 -1.107050 8 6 0 -0.717841 0.732957 -1.099523 9 1 0 0.171531 1.136809 -1.611318 10 1 0 -1.592467 1.109318 -1.659117 11 1 0 0.195679 -1.193867 -1.622572 12 1 0 -1.568519 -1.202331 -1.670588 13 1 0 -2.754336 1.236032 1.437011 14 1 0 -2.727674 -1.382908 1.423968 15 1 0 -0.780157 -2.456850 0.378930 16 1 0 -0.829399 2.359736 0.402694 17 8 0 0.542219 1.107301 2.455744 18 8 0 0.565545 -1.196656 2.444589 19 6 0 0.225552 -0.051765 3.249203 20 1 0 1.418745 1.206703 0.639651 21 1 0 1.443924 -1.260551 0.627808 22 1 0 0.900948 -0.049152 4.115160 23 1 0 -0.849642 -0.063965 3.476412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341358 0.000000 3 C 2.405650 1.514351 0.000000 4 C 1.514362 2.405676 2.604776 0.000000 5 C 2.496525 2.885124 2.544184 1.553225 0.000000 6 C 2.885050 2.496597 1.553321 2.544228 1.558801 7 C 2.860486 2.471346 1.554426 2.538658 2.927792 8 C 2.471389 2.860394 2.538644 1.554509 2.482299 9 H 3.442045 3.869624 3.300949 2.196527 2.720586 10 H 2.752431 3.267402 3.284572 2.183446 3.454695 11 H 3.869658 3.442038 2.196499 3.300855 3.321656 12 H 3.267763 2.752528 2.183405 3.284772 3.941885 13 H 1.078183 2.162328 3.444038 2.244825 3.320666 14 H 2.162312 1.078171 2.244825 3.444047 3.887164 15 H 3.353852 2.187956 1.107145 3.711170 3.513865 16 H 2.187909 3.353824 3.711141 1.107119 2.199640 17 O 2.950209 3.434435 3.486719 2.480927 1.444111 18 O 3.434125 2.950183 2.480969 3.486592 2.382665 19 C 3.208972 3.209229 3.324383 3.324149 2.346003 20 H 3.477020 3.924241 3.369375 2.219416 1.106088 21 H 3.924161 3.477021 2.219423 3.369430 2.251564 22 H 4.283665 4.283881 4.313997 4.313835 3.180821 23 H 2.789480 2.789712 3.381333 3.381179 2.886551 6 7 8 9 10 6 C 0.000000 7 C 2.482328 0.000000 8 C 2.928017 1.546536 0.000000 9 H 3.322057 2.195623 1.102730 0.000000 10 H 3.941975 2.189764 1.104430 1.764860 0.000000 11 H 2.720529 1.102757 2.195620 2.330828 2.916070 12 H 3.454769 1.104464 2.189774 2.915968 2.311802 13 H 3.887072 3.858149 3.291565 4.226447 3.309381 14 H 3.320725 3.291525 3.858020 4.895644 4.123748 15 H 2.199741 2.216965 3.516329 4.216774 4.187008 16 H 3.513859 3.516374 2.217095 2.560011 2.529206 17 O 2.382615 4.234464 3.790489 4.084027 4.635620 18 O 1.444028 3.790427 4.234526 4.695816 5.178314 19 C 2.346014 4.518549 4.518538 5.004028 5.361428 20 H 2.251592 3.410155 2.795382 2.574352 3.789620 21 H 1.106062 2.795369 3.410421 3.518523 4.479506 22 H 3.180760 5.515862 5.515893 5.893310 6.395424 23 H 2.886493 4.646690 4.646680 5.326317 5.319966 11 12 13 14 15 11 H 0.000000 12 H 1.764872 0.000000 13 H 4.895717 4.124190 0.000000 14 H 4.226481 3.309460 2.619108 0.000000 15 H 2.559960 2.529002 4.319062 2.457291 0.000000 16 H 4.216703 4.187257 2.457215 4.319009 4.816896 17 O 4.695543 5.178439 3.452776 4.237676 4.331859 18 O 4.083945 4.635616 4.237309 3.452775 2.768745 19 C 5.003946 5.361607 3.717821 3.718195 3.877415 20 H 3.517994 4.479330 4.248676 4.951165 4.280744 21 H 2.574252 3.789568 4.951072 4.248656 2.537638 22 H 5.893161 6.395542 4.710125 4.710448 4.752109 23 H 5.326257 5.320176 3.078475 3.078822 3.914731 16 17 18 19 20 16 H 0.000000 17 O 2.768564 0.000000 18 O 4.331643 2.304101 0.000000 19 C 3.876967 1.439891 1.440060 0.000000 20 H 2.537673 2.019003 3.124402 3.133243 0.000000 21 H 4.280789 3.124283 2.018991 3.133257 2.467411 22 H 4.751762 2.054198 2.054280 1.098202 3.731548 23 H 3.914394 2.085881 2.085762 1.099007 3.848037 21 22 23 21 H 0.000000 22 H 3.731479 0.000000 23 H 3.847961 1.863540 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600576 0.670578 1.469752 2 6 0 -0.600815 -0.670780 1.469679 3 6 0 -0.724049 -1.302375 0.098854 4 6 0 -0.723841 1.302400 0.099023 5 6 0 0.427733 0.779387 -0.802555 6 6 0 0.427790 -0.779414 -0.802582 7 6 0 -2.040239 -0.773142 -0.536593 8 6 0 -2.040246 0.773394 -0.536374 9 1 0 -2.156457 1.165696 -1.560390 10 1 0 -2.901556 1.155947 0.039442 11 1 0 -2.156324 -1.165132 -1.560771 12 1 0 -2.901708 -1.155854 0.038944 13 1 0 -0.522516 1.309400 2.334791 14 1 0 -0.522919 -1.309708 2.334639 15 1 0 -0.707233 -2.408455 0.144419 16 1 0 -0.706779 2.408441 0.144800 17 8 0 1.722800 1.151998 -0.283499 18 8 0 1.722687 -1.152103 -0.283388 19 6 0 2.325410 0.000053 0.335509 20 1 0 0.404787 1.233719 -1.810764 21 1 0 0.404840 -1.233691 -1.810787 22 1 0 3.388492 -0.000044 0.060006 23 1 0 2.106473 -0.000098 1.412488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269288 1.1690091 1.0615861 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 388.0208850693 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000273 -0.000034 -0.000044 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057341474 A.U. after 9 cycles NFock= 8 Conv=0.45D-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 -0.000020384 0.000015072 -0.000003111 2 6 -0.000000001 -0.000008654 0.000021725 3 6 0.000013253 -0.000011211 0.000009961 4 6 -0.000011771 -0.000011953 -0.000022510 5 6 0.000034134 -0.000037521 0.000021274 6 6 -0.000014880 0.000033881 -0.000038552 7 6 0.000003580 -0.000002288 -0.000025769 8 6 0.000007142 0.000010830 0.000027930 9 1 0.000002732 -0.000001859 -0.000007081 10 1 -0.000006638 0.000001267 -0.000009071 11 1 -0.000004632 0.000004969 -0.000001217 12 1 0.000003337 0.000004613 -0.000002670 13 1 -0.000001434 0.000001197 -0.000002422 14 1 -0.000006147 -0.000006280 -0.000002438 15 1 0.000001962 0.000002139 0.000007292 16 1 0.000001927 0.000009990 -0.000004766 17 8 0.000000387 0.000009443 -0.000014528 18 8 -0.000004056 0.000040291 0.000033383 19 6 0.000025396 -0.000063907 0.000010906 20 1 -0.000014054 -0.000003435 0.000011715 21 1 -0.000002761 -0.000002147 0.000009349 22 1 -0.000000099 0.000002472 -0.000014426 23 1 -0.000006994 0.000013089 -0.000004974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063907 RMS 0.000016709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044277 RMS 0.000007384 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -4.05D-07 DEPred=-3.57D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.73D-03 DXMaxT set to 6.18D-01 ITU= 0 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00323 0.00434 0.00534 0.01201 0.01537 Eigenvalues --- 0.01898 0.01946 0.02549 0.02984 0.03413 Eigenvalues --- 0.03591 0.04405 0.04522 0.04772 0.04851 Eigenvalues --- 0.04914 0.05061 0.05715 0.06613 0.06797 Eigenvalues --- 0.07419 0.07667 0.07808 0.07927 0.08267 Eigenvalues --- 0.08521 0.08627 0.09356 0.09575 0.10315 Eigenvalues --- 0.10375 0.11599 0.12324 0.15940 0.16003 Eigenvalues --- 0.16606 0.18402 0.20688 0.23140 0.24710 Eigenvalues --- 0.25288 0.26645 0.27454 0.27914 0.28586 Eigenvalues --- 0.28967 0.29902 0.31467 0.32799 0.32951 Eigenvalues --- 0.33140 0.33169 0.33256 0.33327 0.33662 Eigenvalues --- 0.36153 0.36234 0.36452 0.37163 0.37272 Eigenvalues --- 0.37854 0.47485 0.53521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.99439697D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04277 -0.02646 -0.02382 0.00973 -0.00222 Iteration 1 RMS(Cart)= 0.00016643 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53480 0.00001 0.00000 0.00002 0.00002 2.53482 R2 2.86173 0.00001 0.00000 0.00005 0.00004 2.86177 R3 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R4 2.86171 0.00001 -0.00001 0.00006 0.00005 2.86176 R5 2.03745 0.00001 0.00000 0.00001 0.00001 2.03746 R6 2.93535 0.00000 -0.00002 -0.00002 -0.00004 2.93531 R7 2.93744 0.00002 0.00001 0.00009 0.00010 2.93754 R8 2.09220 0.00000 -0.00001 0.00000 -0.00001 2.09220 R9 2.93517 0.00003 0.00000 0.00014 0.00013 2.93530 R10 2.93760 -0.00001 -0.00002 -0.00006 -0.00007 2.93752 R11 2.09215 0.00001 0.00000 0.00003 0.00003 2.09218 R12 2.94571 -0.00003 -0.00002 -0.00010 -0.00012 2.94559 R13 2.72897 -0.00001 0.00001 -0.00009 -0.00008 2.72890 R14 2.09020 -0.00002 -0.00001 -0.00003 -0.00004 2.09016 R15 2.72882 0.00002 0.00004 0.00005 0.00009 2.72891 R16 2.09015 -0.00001 0.00000 0.00000 0.00000 2.09015 R17 2.92253 0.00000 0.00000 0.00001 0.00001 2.92254 R18 2.08391 0.00000 0.00000 -0.00002 -0.00002 2.08389 R19 2.08714 0.00000 0.00000 -0.00001 -0.00002 2.08712 R20 2.08386 0.00000 0.00000 0.00002 0.00002 2.08388 R21 2.08707 0.00001 0.00001 0.00003 0.00004 2.08711 R22 2.72100 0.00001 0.00001 0.00007 0.00009 2.72109 R23 2.72132 -0.00004 -0.00001 -0.00016 -0.00017 2.72115 R24 2.07530 -0.00001 0.00000 -0.00001 -0.00001 2.07529 R25 2.07682 0.00001 0.00003 0.00001 0.00004 2.07686 A1 2.00111 -0.00001 -0.00001 -0.00002 -0.00003 2.00108 A2 2.20502 0.00000 0.00001 0.00001 0.00002 2.20505 A3 2.07705 0.00000 0.00000 0.00001 0.00001 2.07706 A4 2.00109 0.00000 0.00001 -0.00002 -0.00001 2.00108 A5 2.20501 0.00000 0.00001 0.00002 0.00003 2.20504 A6 2.07708 0.00000 -0.00002 0.00000 -0.00002 2.07706 A7 1.90135 0.00001 -0.00001 0.00001 0.00000 1.90135 A8 1.87230 0.00000 0.00002 0.00002 0.00004 1.87234 A9 1.95863 0.00000 -0.00001 -0.00002 -0.00004 1.95859 A10 1.85045 -0.00001 -0.00003 -0.00001 -0.00004 1.85040 A11 1.92727 0.00000 -0.00001 -0.00001 -0.00002 1.92725 A12 1.94962 0.00000 0.00004 0.00002 0.00006 1.94968 A13 1.90135 0.00000 -0.00003 0.00004 0.00002 1.90136 A14 1.87227 0.00001 0.00001 0.00000 0.00002 1.87228 A15 1.95858 0.00000 0.00003 0.00001 0.00004 1.95861 A16 1.85043 0.00000 0.00003 -0.00001 0.00002 1.85044 A17 1.92727 0.00000 -0.00002 -0.00002 -0.00004 1.92723 A18 1.94972 0.00000 -0.00002 -0.00003 -0.00005 1.94968 A19 1.91427 0.00000 -0.00003 -0.00002 -0.00005 1.91423 A20 1.94913 0.00001 -0.00003 0.00006 0.00003 1.94916 A21 1.95562 0.00000 0.00002 -0.00005 -0.00003 1.95559 A22 1.83174 0.00000 0.00001 0.00006 0.00007 1.83182 A23 1.99406 0.00000 0.00005 -0.00003 0.00002 1.99408 A24 1.81341 -0.00001 -0.00003 -0.00001 -0.00004 1.81338 A25 1.91414 0.00001 0.00003 0.00003 0.00006 1.91420 A26 1.94917 0.00000 -0.00005 0.00002 -0.00003 1.94914 A27 1.95554 -0.00001 0.00000 0.00004 0.00003 1.95558 A28 1.83187 -0.00001 -0.00001 -0.00002 -0.00003 1.83184 A29 1.99405 0.00000 0.00003 0.00002 0.00005 1.99410 A30 1.81351 0.00000 -0.00002 -0.00009 -0.00011 1.81340 A31 1.91815 -0.00001 -0.00002 -0.00002 -0.00004 1.91812 A32 1.92600 0.00000 0.00001 0.00002 0.00003 1.92603 A33 1.90651 0.00001 0.00002 0.00004 0.00006 1.90657 A34 1.93435 0.00000 0.00000 -0.00003 -0.00003 1.93431 A35 1.92457 0.00000 -0.00001 -0.00002 -0.00002 1.92454 A36 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A37 1.91809 0.00000 0.00002 0.00000 0.00002 1.91811 A38 1.92596 0.00000 0.00001 0.00007 0.00008 1.92604 A39 1.90650 0.00000 -0.00001 0.00004 0.00003 1.90653 A40 1.93438 -0.00001 -0.00001 -0.00003 -0.00003 1.93434 A41 1.92459 0.00000 0.00000 -0.00004 -0.00004 1.92455 A42 1.85328 0.00000 -0.00001 -0.00003 -0.00005 1.85323 A43 1.90013 0.00000 0.00001 0.00002 0.00003 1.90016 A44 1.90006 0.00001 -0.00001 0.00006 0.00006 1.90012 A45 1.85475 -0.00001 0.00000 0.00005 0.00005 1.85480 A46 1.87271 0.00000 -0.00002 -0.00002 -0.00004 1.87267 A47 1.91561 -0.00001 -0.00002 -0.00021 -0.00023 1.91538 A48 1.87263 0.00000 0.00000 0.00004 0.00004 1.87267 A49 1.91524 0.00001 0.00001 0.00006 0.00007 1.91531 A50 2.02493 0.00001 0.00003 0.00007 0.00010 2.02503 D1 0.00019 0.00000 -0.00002 -0.00029 -0.00032 -0.00013 D2 3.14142 0.00000 -0.00004 0.00001 -0.00003 3.14139 D3 -3.14130 0.00000 -0.00004 -0.00018 -0.00023 -3.14153 D4 -0.00007 0.00000 -0.00006 0.00013 0.00007 -0.00001 D5 -0.98952 0.00001 -0.00003 0.00022 0.00019 -0.98933 D6 1.00623 0.00001 0.00000 0.00023 0.00023 1.00646 D7 -3.12920 0.00000 0.00000 0.00020 0.00020 -3.12900 D8 2.15198 0.00000 -0.00001 0.00011 0.00011 2.15209 D9 -2.13546 0.00000 0.00002 0.00012 0.00014 -2.13532 D10 0.01229 0.00000 0.00002 0.00010 0.00012 0.01241 D11 0.98933 0.00000 -0.00001 0.00019 0.00018 0.98951 D12 -1.00646 0.00000 0.00002 0.00019 0.00021 -1.00625 D13 3.12904 0.00000 -0.00004 0.00017 0.00013 3.12918 D14 -2.15193 0.00000 0.00001 -0.00009 -0.00009 -2.15202 D15 2.13546 0.00000 0.00004 -0.00009 -0.00006 2.13541 D16 -0.01221 0.00000 -0.00002 -0.00011 -0.00013 -0.01235 D17 -0.93854 0.00000 0.00008 0.00006 0.00014 -0.93840 D18 1.08462 0.00000 0.00006 0.00007 0.00013 1.08475 D19 3.11101 0.00000 0.00001 -0.00001 0.00000 3.11101 D20 1.07142 0.00000 0.00008 0.00008 0.00017 1.07159 D21 3.09458 0.00000 0.00007 0.00009 0.00015 3.09474 D22 -1.16221 0.00000 0.00001 0.00001 0.00002 -1.16218 D23 -3.09701 0.00000 0.00011 0.00009 0.00020 -3.09682 D24 -1.07385 0.00000 0.00009 0.00010 0.00019 -1.07367 D25 0.95254 0.00000 0.00004 0.00002 0.00006 0.95260 D26 0.95544 0.00000 -0.00001 0.00009 0.00008 0.95552 D27 3.09389 0.00000 -0.00001 0.00005 0.00003 3.09392 D28 -1.15817 0.00000 0.00000 0.00009 0.00009 -1.15808 D29 -1.07424 0.00000 0.00001 0.00007 0.00008 -1.07416 D30 1.06421 0.00000 0.00000 0.00003 0.00003 1.06424 D31 3.09534 0.00000 0.00002 0.00008 0.00009 3.09543 D32 3.10867 0.00000 0.00002 0.00008 0.00010 3.10877 D33 -1.03607 0.00000 0.00001 0.00004 0.00005 -1.03602 D34 0.99506 0.00000 0.00003 0.00009 0.00011 0.99517 D35 0.93828 0.00000 0.00010 0.00007 0.00017 0.93845 D36 -1.08479 0.00000 0.00012 -0.00003 0.00009 -1.08470 D37 -3.11109 0.00000 0.00016 -0.00003 0.00013 -3.11095 D38 -1.07163 0.00000 0.00008 0.00005 0.00013 -1.07150 D39 -3.09470 -0.00001 0.00010 -0.00005 0.00005 -3.09465 D40 1.16219 0.00000 0.00014 -0.00004 0.00010 1.16229 D41 3.09669 0.00000 0.00010 0.00010 0.00020 3.09689 D42 1.07362 0.00000 0.00013 -0.00001 0.00012 1.07374 D43 -0.95268 0.00000 0.00016 0.00000 0.00017 -0.95252 D44 -0.95565 0.00000 0.00002 0.00004 0.00006 -0.95559 D45 -3.09407 0.00000 0.00000 0.00003 0.00004 -3.09403 D46 1.15795 0.00000 0.00002 0.00002 0.00003 1.15798 D47 1.07400 0.00000 0.00001 0.00009 0.00009 1.07409 D48 -1.06443 0.00000 -0.00001 0.00008 0.00007 -1.06435 D49 -3.09559 0.00000 0.00001 0.00006 0.00007 -3.09552 D50 -3.10885 0.00000 -0.00002 0.00005 0.00003 -3.10882 D51 1.03591 0.00000 -0.00003 0.00004 0.00001 1.03592 D52 -0.99526 0.00000 -0.00001 0.00002 0.00001 -0.99525 D53 0.00019 0.00000 -0.00011 -0.00014 -0.00025 -0.00006 D54 -2.09602 -0.00001 -0.00007 -0.00017 -0.00024 -2.09626 D55 2.21226 0.00000 -0.00006 -0.00006 -0.00012 2.21214 D56 2.09637 0.00001 -0.00016 -0.00005 -0.00020 2.09617 D57 0.00015 0.00000 -0.00011 -0.00007 -0.00019 -0.00003 D58 -1.97475 0.00001 -0.00010 0.00004 -0.00007 -1.97482 D59 -2.21210 0.00000 -0.00016 -0.00003 -0.00019 -2.21229 D60 1.97487 -0.00001 -0.00012 -0.00006 -0.00018 1.97469 D61 -0.00004 0.00000 -0.00011 0.00005 -0.00006 -0.00009 D62 1.81274 0.00000 0.00005 0.00033 0.00038 1.81312 D63 -0.26012 0.00000 0.00009 0.00029 0.00038 -0.25974 D64 -2.35920 0.00000 0.00004 0.00030 0.00034 -2.35886 D65 -1.81296 -0.00001 0.00009 -0.00017 -0.00008 -1.81304 D66 0.25983 0.00000 0.00010 -0.00014 -0.00004 0.25979 D67 2.35899 0.00000 0.00013 -0.00017 -0.00004 2.35895 D68 0.00019 0.00000 -0.00001 -0.00015 -0.00016 0.00003 D69 2.13363 0.00000 0.00001 -0.00008 -0.00008 2.13355 D70 -2.10250 0.00000 -0.00001 -0.00017 -0.00018 -2.10268 D71 -2.13331 0.00000 -0.00001 -0.00014 -0.00015 -2.13346 D72 0.00012 0.00000 0.00001 -0.00007 -0.00007 0.00006 D73 2.04718 0.00000 -0.00001 -0.00016 -0.00017 2.04701 D74 2.10292 0.00000 -0.00001 -0.00012 -0.00013 2.10279 D75 -2.04683 0.00000 0.00001 -0.00005 -0.00004 -2.04687 D76 0.00022 0.00000 -0.00001 -0.00013 -0.00014 0.00008 D77 0.42686 0.00000 -0.00003 -0.00038 -0.00041 0.42645 D78 2.42585 0.00000 -0.00004 -0.00032 -0.00036 2.42549 D79 -1.64297 0.00000 -0.00003 -0.00038 -0.00041 -1.64337 D80 -0.42674 0.00000 -0.00005 0.00033 0.00028 -0.42646 D81 -2.42579 0.00001 -0.00002 0.00030 0.00028 -2.42551 D82 1.64333 -0.00001 -0.00007 0.00014 0.00007 1.64340 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.003183D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5144 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5544 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1071 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5532 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,16) 1.1071 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5588 -DE/DX = 0.0 ! ! R13 R(5,17) 1.4441 -DE/DX = 0.0 ! ! R14 R(5,20) 1.1061 -DE/DX = 0.0 ! ! R15 R(6,18) 1.444 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1061 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5465 -DE/DX = 0.0 ! ! R18 R(7,11) 1.1028 -DE/DX = 0.0 ! ! R19 R(7,12) 1.1045 -DE/DX = 0.0 ! ! R20 R(8,9) 1.1027 -DE/DX = 0.0 ! ! R21 R(8,10) 1.1044 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4399 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4401 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(19,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6552 -DE/DX = 0.0 ! ! A2 A(2,1,13) 126.3385 -DE/DX = 0.0 ! ! A3 A(4,1,13) 119.0063 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6539 -DE/DX = 0.0 ! ! A5 A(1,2,14) 126.338 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.008 -DE/DX = 0.0 ! ! A7 A(2,3,6) 108.9392 -DE/DX = 0.0 ! ! A8 A(2,3,7) 107.275 -DE/DX = 0.0 ! ! A9 A(2,3,15) 112.2211 -DE/DX = 0.0 ! ! A10 A(6,3,7) 106.0228 -DE/DX = 0.0 ! ! A11 A(6,3,15) 110.4243 -DE/DX = 0.0 ! ! A12 A(7,3,15) 111.7049 -DE/DX = 0.0 ! ! A13 A(1,4,5) 108.9391 -DE/DX = 0.0 ! ! A14 A(1,4,8) 107.273 -DE/DX = 0.0 ! ! A15 A(1,4,16) 112.2181 -DE/DX = 0.0 ! ! A16 A(5,4,8) 106.0216 -DE/DX = 0.0 ! ! A17 A(5,4,16) 110.4246 -DE/DX = 0.0 ! ! A18 A(8,4,16) 111.7109 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.6799 -DE/DX = 0.0 ! ! A20 A(4,5,17) 111.677 -DE/DX = 0.0 ! ! A21 A(4,5,20) 112.0489 -DE/DX = 0.0 ! ! A22 A(6,5,17) 104.9511 -DE/DX = 0.0 ! ! A23 A(6,5,20) 114.2514 -DE/DX = 0.0 ! ! A24 A(17,5,20) 103.9009 -DE/DX = 0.0 ! ! A25 A(3,6,5) 109.672 -DE/DX = 0.0 ! ! A26 A(3,6,18) 111.6789 -DE/DX = 0.0 ! ! A27 A(3,6,21) 112.0442 -DE/DX = 0.0 ! ! A28 A(5,6,18) 104.9583 -DE/DX = 0.0 ! ! A29 A(5,6,21) 114.2508 -DE/DX = 0.0 ! ! A30 A(18,6,21) 103.9066 -DE/DX = 0.0 ! ! A31 A(3,7,8) 109.9022 -DE/DX = 0.0 ! ! A32 A(3,7,11) 110.3516 -DE/DX = 0.0 ! ! A33 A(3,7,12) 109.2349 -DE/DX = 0.0 ! ! A34 A(8,7,11) 110.8299 -DE/DX = 0.0 ! ! A35 A(8,7,12) 110.2695 -DE/DX = 0.0 ! ! A36 A(11,7,12) 106.1819 -DE/DX = 0.0 ! ! A37 A(4,8,7) 109.8987 -DE/DX = 0.0 ! ! A38 A(4,8,9) 110.3495 -DE/DX = 0.0 ! ! A39 A(4,8,10) 109.2344 -DE/DX = 0.0 ! ! A40 A(7,8,9) 110.8317 -DE/DX = 0.0 ! ! A41 A(7,8,10) 110.2708 -DE/DX = 0.0 ! ! A42 A(9,8,10) 106.1851 -DE/DX = 0.0 ! ! A43 A(5,17,19) 108.8694 -DE/DX = 0.0 ! ! A44 A(6,18,19) 108.8655 -DE/DX = 0.0 ! ! A45 A(17,19,18) 106.2695 -DE/DX = 0.0 ! ! A46 A(17,19,22) 107.2985 -DE/DX = 0.0 ! ! A47 A(17,19,23) 109.7563 -DE/DX = 0.0 ! ! A48 A(18,19,22) 107.2936 -DE/DX = 0.0 ! ! A49 A(18,19,23) 109.7349 -DE/DX = 0.0 ! ! A50 A(22,19,23) 116.0199 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0108 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.9899 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -179.9833 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) -0.0042 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -56.6951 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 57.6527 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) -179.2901 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) 123.2994 -DE/DX = 0.0 ! ! D9 D(13,1,4,8) -122.3527 -DE/DX = 0.0 ! ! D10 D(13,1,4,16) 0.7044 -DE/DX = 0.0 ! ! D11 D(1,2,3,6) 56.6842 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -57.6662 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 179.2809 -DE/DX = 0.0 ! ! D14 D(14,2,3,6) -123.2966 -DE/DX = 0.0 ! ! D15 D(14,2,3,7) 122.353 -DE/DX = 0.0 ! ! D16 D(14,2,3,15) -0.6998 -DE/DX = 0.0 ! ! D17 D(2,3,6,5) -53.7746 -DE/DX = 0.0 ! ! D18 D(2,3,6,18) 62.144 -DE/DX = 0.0 ! ! D19 D(2,3,6,21) 178.2478 -DE/DX = 0.0 ! ! D20 D(7,3,6,5) 61.3879 -DE/DX = 0.0 ! ! D21 D(7,3,6,18) 177.3065 -DE/DX = 0.0 ! ! D22 D(7,3,6,21) -66.5897 -DE/DX = 0.0 ! ! D23 D(15,3,6,5) -177.4459 -DE/DX = 0.0 ! ! D24 D(15,3,6,18) -61.5273 -DE/DX = 0.0 ! ! D25 D(15,3,6,21) 54.5766 -DE/DX = 0.0 ! ! D26 D(2,3,7,8) 54.7426 -DE/DX = 0.0 ! ! D27 D(2,3,7,11) 177.2666 -DE/DX = 0.0 ! ! D28 D(2,3,7,12) -66.3584 -DE/DX = 0.0 ! ! D29 D(6,3,7,8) -61.5493 -DE/DX = 0.0 ! ! D30 D(6,3,7,11) 60.9748 -DE/DX = 0.0 ! ! D31 D(6,3,7,12) 177.3497 -DE/DX = 0.0 ! ! D32 D(15,3,7,8) 178.1135 -DE/DX = 0.0 ! ! D33 D(15,3,7,11) -59.3625 -DE/DX = 0.0 ! ! D34 D(15,3,7,12) 57.0125 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 53.7596 -DE/DX = 0.0 ! ! D36 D(1,4,5,17) -62.1538 -DE/DX = 0.0 ! ! D37 D(1,4,5,20) -178.2522 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -61.3998 -DE/DX = 0.0 ! ! D39 D(8,4,5,17) -177.3132 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) 66.5884 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 177.4272 -DE/DX = 0.0 ! ! D42 D(16,4,5,17) 61.5138 -DE/DX = 0.0 ! ! D43 D(16,4,5,20) -54.5846 -DE/DX = 0.0 ! ! D44 D(1,4,8,7) -54.7547 -DE/DX = 0.0 ! ! D45 D(1,4,8,9) -177.2772 -DE/DX = 0.0 ! ! D46 D(1,4,8,10) 66.3454 -DE/DX = 0.0 ! ! D47 D(5,4,8,7) 61.5355 -DE/DX = 0.0 ! ! D48 D(5,4,8,9) -60.9871 -DE/DX = 0.0 ! ! D49 D(5,4,8,10) -177.3645 -DE/DX = 0.0 ! ! D50 D(16,4,8,7) -178.1243 -DE/DX = 0.0 ! ! D51 D(16,4,8,9) 59.3532 -DE/DX = 0.0 ! ! D52 D(16,4,8,10) -57.0242 -DE/DX = 0.0 ! ! D53 D(4,5,6,3) 0.0111 -DE/DX = 0.0 ! ! D54 D(4,5,6,18) -120.0932 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 126.753 -DE/DX = 0.0 ! ! D56 D(17,5,6,3) 120.113 -DE/DX = 0.0 ! ! D57 D(17,5,6,18) 0.0088 -DE/DX = 0.0 ! ! D58 D(17,5,6,21) -113.1451 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) -126.744 -DE/DX = 0.0 ! ! D60 D(20,5,6,18) 113.1517 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) -0.0021 -DE/DX = 0.0 ! ! D62 D(4,5,17,19) 103.8622 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -14.9037 -DE/DX = 0.0 ! ! D64 D(20,5,17,19) -135.1719 -DE/DX = 0.0 ! ! D65 D(3,6,18,19) -103.8749 -DE/DX = 0.0 ! ! D66 D(5,6,18,19) 14.887 -DE/DX = 0.0 ! ! D67 D(21,6,18,19) 135.1603 -DE/DX = 0.0 ! ! D68 D(3,7,8,4) 0.0108 -DE/DX = 0.0 ! ! D69 D(3,7,8,9) 122.2477 -DE/DX = 0.0 ! ! D70 D(3,7,8,10) -120.4646 -DE/DX = 0.0 ! ! D71 D(11,7,8,4) -122.2299 -DE/DX = 0.0 ! ! D72 D(11,7,8,9) 0.0071 -DE/DX = 0.0 ! ! D73 D(11,7,8,10) 117.2947 -DE/DX = 0.0 ! ! D74 D(12,7,8,4) 120.4883 -DE/DX = 0.0 ! ! D75 D(12,7,8,9) -117.2748 -DE/DX = 0.0 ! ! D76 D(12,7,8,10) 0.0129 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 24.4572 -DE/DX = 0.0 ! ! D78 D(5,17,19,22) 138.991 -DE/DX = 0.0 ! ! D79 D(5,17,19,23) -94.1351 -DE/DX = 0.0 ! ! D80 D(6,18,19,17) -24.4504 -DE/DX = 0.0 ! ! D81 D(6,18,19,22) -138.9875 -DE/DX = 0.0 ! ! D82 D(6,18,19,23) 94.1559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985159 0.607022 1.018450 2 6 0 -1.971522 -0.734250 1.011743 3 6 0 -0.756303 -1.350321 0.350714 4 6 0 -0.782912 1.254287 0.363515 5 6 0 0.507432 0.741037 1.059285 6 6 0 0.523359 -0.817666 1.051820 7 6 0 -0.701881 -0.813479 -1.107050 8 6 0 -0.717841 0.732957 -1.099523 9 1 0 0.171531 1.136809 -1.611318 10 1 0 -1.592467 1.109318 -1.659117 11 1 0 0.195679 -1.193867 -1.622572 12 1 0 -1.568519 -1.202331 -1.670588 13 1 0 -2.754336 1.236032 1.437011 14 1 0 -2.727674 -1.382908 1.423968 15 1 0 -0.780157 -2.456850 0.378930 16 1 0 -0.829399 2.359736 0.402694 17 8 0 0.542219 1.107301 2.455744 18 8 0 0.565545 -1.196656 2.444589 19 6 0 0.225552 -0.051765 3.249203 20 1 0 1.418745 1.206703 0.639651 21 1 0 1.443924 -1.260551 0.627808 22 1 0 0.900948 -0.049152 4.115160 23 1 0 -0.849642 -0.063965 3.476412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341358 0.000000 3 C 2.405650 1.514351 0.000000 4 C 1.514362 2.405676 2.604776 0.000000 5 C 2.496525 2.885124 2.544184 1.553225 0.000000 6 C 2.885050 2.496597 1.553321 2.544228 1.558801 7 C 2.860486 2.471346 1.554426 2.538658 2.927792 8 C 2.471389 2.860394 2.538644 1.554509 2.482299 9 H 3.442045 3.869624 3.300949 2.196527 2.720586 10 H 2.752431 3.267402 3.284572 2.183446 3.454695 11 H 3.869658 3.442038 2.196499 3.300855 3.321656 12 H 3.267763 2.752528 2.183405 3.284772 3.941885 13 H 1.078183 2.162328 3.444038 2.244825 3.320666 14 H 2.162312 1.078171 2.244825 3.444047 3.887164 15 H 3.353852 2.187956 1.107145 3.711170 3.513865 16 H 2.187909 3.353824 3.711141 1.107119 2.199640 17 O 2.950209 3.434435 3.486719 2.480927 1.444111 18 O 3.434125 2.950183 2.480969 3.486592 2.382665 19 C 3.208972 3.209229 3.324383 3.324149 2.346003 20 H 3.477020 3.924241 3.369375 2.219416 1.106088 21 H 3.924161 3.477021 2.219423 3.369430 2.251564 22 H 4.283665 4.283881 4.313997 4.313835 3.180821 23 H 2.789480 2.789712 3.381333 3.381179 2.886551 6 7 8 9 10 6 C 0.000000 7 C 2.482328 0.000000 8 C 2.928017 1.546536 0.000000 9 H 3.322057 2.195623 1.102730 0.000000 10 H 3.941975 2.189764 1.104430 1.764860 0.000000 11 H 2.720529 1.102757 2.195620 2.330828 2.916070 12 H 3.454769 1.104464 2.189774 2.915968 2.311802 13 H 3.887072 3.858149 3.291565 4.226447 3.309381 14 H 3.320725 3.291525 3.858020 4.895644 4.123748 15 H 2.199741 2.216965 3.516329 4.216774 4.187008 16 H 3.513859 3.516374 2.217095 2.560011 2.529206 17 O 2.382615 4.234464 3.790489 4.084027 4.635620 18 O 1.444028 3.790427 4.234526 4.695816 5.178314 19 C 2.346014 4.518549 4.518538 5.004028 5.361428 20 H 2.251592 3.410155 2.795382 2.574352 3.789620 21 H 1.106062 2.795369 3.410421 3.518523 4.479506 22 H 3.180760 5.515862 5.515893 5.893310 6.395424 23 H 2.886493 4.646690 4.646680 5.326317 5.319966 11 12 13 14 15 11 H 0.000000 12 H 1.764872 0.000000 13 H 4.895717 4.124190 0.000000 14 H 4.226481 3.309460 2.619108 0.000000 15 H 2.559960 2.529002 4.319062 2.457291 0.000000 16 H 4.216703 4.187257 2.457215 4.319009 4.816896 17 O 4.695543 5.178439 3.452776 4.237676 4.331859 18 O 4.083945 4.635616 4.237309 3.452775 2.768745 19 C 5.003946 5.361607 3.717821 3.718195 3.877415 20 H 3.517994 4.479330 4.248676 4.951165 4.280744 21 H 2.574252 3.789568 4.951072 4.248656 2.537638 22 H 5.893161 6.395542 4.710125 4.710448 4.752109 23 H 5.326257 5.320176 3.078475 3.078822 3.914731 16 17 18 19 20 16 H 0.000000 17 O 2.768564 0.000000 18 O 4.331643 2.304101 0.000000 19 C 3.876967 1.439891 1.440060 0.000000 20 H 2.537673 2.019003 3.124402 3.133243 0.000000 21 H 4.280789 3.124283 2.018991 3.133257 2.467411 22 H 4.751762 2.054198 2.054280 1.098202 3.731548 23 H 3.914394 2.085881 2.085762 1.099007 3.848037 21 22 23 21 H 0.000000 22 H 3.731479 0.000000 23 H 3.847961 1.863540 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600576 0.670578 1.469752 2 6 0 -0.600815 -0.670780 1.469679 3 6 0 -0.724049 -1.302375 0.098854 4 6 0 -0.723841 1.302400 0.099023 5 6 0 0.427733 0.779387 -0.802555 6 6 0 0.427790 -0.779414 -0.802582 7 6 0 -2.040239 -0.773142 -0.536593 8 6 0 -2.040246 0.773394 -0.536374 9 1 0 -2.156457 1.165696 -1.560390 10 1 0 -2.901556 1.155947 0.039442 11 1 0 -2.156324 -1.165132 -1.560771 12 1 0 -2.901708 -1.155854 0.038944 13 1 0 -0.522516 1.309400 2.334791 14 1 0 -0.522919 -1.309708 2.334639 15 1 0 -0.707233 -2.408455 0.144419 16 1 0 -0.706779 2.408441 0.144800 17 8 0 1.722800 1.151998 -0.283499 18 8 0 1.722687 -1.152103 -0.283388 19 6 0 2.325410 0.000053 0.335509 20 1 0 0.404787 1.233719 -1.810764 21 1 0 0.404840 -1.233691 -1.810787 22 1 0 3.388492 -0.000044 0.060006 23 1 0 2.106473 -0.000098 1.412488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269288 1.1690091 1.0615861 ********************************************************************** 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 -- -1.16105 -1.10572 -1.04411 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80246 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66412 -0.63923 -0.63776 -0.61712 -0.58690 Alpha occ. eigenvalues -- -0.55833 -0.53871 -0.51921 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41845 -0.41593 -0.38071 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08178 0.11365 0.12284 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13585 0.14173 0.14834 Alpha virt. eigenvalues -- 0.15501 0.16499 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20029 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159097 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122535 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.899151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.899160 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 4.271153 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.271122 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867852 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858617 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867846 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.854594 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854597 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858973 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858967 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.483763 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483794 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.773286 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862658 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862670 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865801 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884067 Mulliken charges: 1 1 C -0.159145 2 C -0.159097 3 C -0.122535 4 C -0.122539 5 C 0.100849 6 C 0.100840 7 C -0.271153 8 C -0.271122 9 H 0.132148 10 H 0.141383 11 H 0.132154 12 H 0.141386 13 H 0.145406 14 H 0.145403 15 H 0.141027 16 H 0.141033 17 O -0.483763 18 O -0.483794 19 C 0.226714 20 H 0.137342 21 H 0.137330 22 H 0.134199 23 H 0.115933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013739 2 C -0.013694 3 C 0.018492 4 C 0.018494 5 C 0.238191 6 C 0.238170 7 C 0.002387 8 C 0.002410 17 O -0.483763 18 O -0.483794 19 C 0.476846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2773 Y= 0.0006 Z= -0.0394 Tot= 2.2777 N-N= 3.880208850693D+02 E-N=-6.996395652066D+02 KE=-3.767614106887D+01 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RPM6|ZDO|C9H12O2|WLT113|15-Feb-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||WLT_exe rcise 2_endo product_opt||0,1|C,-1.9851590652,0.6070221543,1.018450306 8|C,-1.971522339,-0.7342498661,1.0117428552|C,-0.7563030796,-1.3503209 069,0.350714446|C,-0.7829117535,1.2542873431,0.3635150217|C,0.50743160 9,0.7410365929,1.0592852563|C,0.5233593268,-0.8176656532,1.0518200774| C,-0.7018814604,-0.8134789173,-1.1070502995|C,-0.7178409052,0.73295663 16,-1.0995225074|H,0.1715311434,1.1368090318,-1.6113184769|H,-1.592467 4935,1.1093176634,-1.6591172621|H,0.1956791401,-1.1938666996,-1.622572 1831|H,-1.5685192583,-1.2023314921,-1.6705877285|H,-2.7543355847,1.236 0322592,1.4370108615|H,-2.7276743505,-1.3829078068,1.4239678549|H,-0.7 801571426,-2.4568496557,0.3789300073|H,-0.8293988002,2.3597363214,0.40 26937206|O,0.5422187087,1.1073005903,2.4557442155|O,0.5655452023,-1.19 66555942,2.444588672|C,0.2255524746,-0.05176497,3.2492027211|H,1.41874 49263,1.2067032911,0.6396506349|H,1.4439239294,-1.2605506915,0.6278079 959|H,0.9009477583,-0.0491515264,4.1151595929|H,-0.8496417263,-0.06396 48794,3.4764120675||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140573|R MSD=4.469e-009|RMSF=1.671e-005|Dipole=-0.3419422,0.0007228,-0.8282919| PG=C01 [X(C9H12O2)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 14:30:26 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_opt.chk" ------------------------------- WLT_exercise 2_endo product_opt ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9851590652,0.6070221543,1.0184503068 C,0,-1.971522339,-0.7342498661,1.0117428552 C,0,-0.7563030796,-1.3503209069,0.350714446 C,0,-0.7829117535,1.2542873431,0.3635150217 C,0,0.507431609,0.7410365929,1.0592852563 C,0,0.5233593268,-0.8176656532,1.0518200774 C,0,-0.7018814604,-0.8134789173,-1.1070502995 C,0,-0.7178409052,0.7329566316,-1.0995225074 H,0,0.1715311434,1.1368090318,-1.6113184769 H,0,-1.5924674935,1.1093176634,-1.6591172621 H,0,0.1956791401,-1.1938666996,-1.6225721831 H,0,-1.5685192583,-1.2023314921,-1.6705877285 H,0,-2.7543355847,1.2360322592,1.4370108615 H,0,-2.7276743505,-1.3829078068,1.4239678549 H,0,-0.7801571426,-2.4568496557,0.3789300073 H,0,-0.8293988002,2.3597363214,0.4026937206 O,0,0.5422187087,1.1073005903,2.4557442155 O,0,0.5655452023,-1.1966555942,2.444588672 C,0,0.2255524746,-0.05176497,3.2492027211 H,0,1.4187449263,1.2067032911,0.6396506349 H,0,1.4439239294,-1.2605506915,0.6278079959 H,0,0.9009477583,-0.0491515264,4.1151595929 H,0,-0.8496417263,-0.0639648794,3.4764120675 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5144 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.5544 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.1071 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5532 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.5545 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.1071 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5588 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.4441 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.1061 calculate D2E/DX2 analytically ! ! R15 R(6,18) 1.444 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.1061 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5465 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.1028 calculate D2E/DX2 analytically ! ! R19 R(7,12) 1.1045 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.1044 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4399 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4401 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6552 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 126.3385 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 119.0063 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.6539 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 126.338 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.008 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 108.9392 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 107.275 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 112.2211 calculate D2E/DX2 analytically ! ! A10 A(6,3,7) 106.0228 calculate D2E/DX2 analytically ! ! A11 A(6,3,15) 110.4243 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 111.7049 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 108.9391 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 107.273 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 112.2181 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 106.0216 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 110.4246 calculate D2E/DX2 analytically ! ! A18 A(8,4,16) 111.7109 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.6799 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 111.677 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 112.0489 calculate D2E/DX2 analytically ! ! A22 A(6,5,17) 104.9511 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 114.2514 calculate D2E/DX2 analytically ! ! A24 A(17,5,20) 103.9009 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 109.672 calculate D2E/DX2 analytically ! ! A26 A(3,6,18) 111.6789 calculate D2E/DX2 analytically ! ! A27 A(3,6,21) 112.0442 calculate D2E/DX2 analytically ! ! A28 A(5,6,18) 104.9583 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 114.2508 calculate D2E/DX2 analytically ! ! A30 A(18,6,21) 103.9066 calculate D2E/DX2 analytically ! ! A31 A(3,7,8) 109.9022 calculate D2E/DX2 analytically ! ! A32 A(3,7,11) 110.3516 calculate D2E/DX2 analytically ! ! A33 A(3,7,12) 109.2349 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 110.8299 calculate D2E/DX2 analytically ! ! A35 A(8,7,12) 110.2695 calculate D2E/DX2 analytically ! ! A36 A(11,7,12) 106.1819 calculate D2E/DX2 analytically ! ! A37 A(4,8,7) 109.8987 calculate D2E/DX2 analytically ! ! A38 A(4,8,9) 110.3495 calculate D2E/DX2 analytically ! ! A39 A(4,8,10) 109.2344 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 110.8317 calculate D2E/DX2 analytically ! ! A41 A(7,8,10) 110.2708 calculate D2E/DX2 analytically ! ! A42 A(9,8,10) 106.1851 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 108.8694 calculate D2E/DX2 analytically ! ! A44 A(6,18,19) 108.8655 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 106.2695 calculate D2E/DX2 analytically ! ! A46 A(17,19,22) 107.2985 calculate D2E/DX2 analytically ! ! A47 A(17,19,23) 109.7563 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 107.2936 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 109.7349 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 116.0199 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0108 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9899 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -179.9833 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) -0.0042 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -56.6951 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 57.6527 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) -179.2901 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) 123.2994 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,8) -122.3527 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,16) 0.7044 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,6) 56.6842 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -57.6662 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 179.2809 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,6) -123.2966 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,7) 122.353 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,15) -0.6998 calculate D2E/DX2 analytically ! ! D17 D(2,3,6,5) -53.7746 calculate D2E/DX2 analytically ! ! D18 D(2,3,6,18) 62.144 calculate D2E/DX2 analytically ! ! D19 D(2,3,6,21) 178.2478 calculate D2E/DX2 analytically ! ! D20 D(7,3,6,5) 61.3879 calculate D2E/DX2 analytically ! ! D21 D(7,3,6,18) 177.3065 calculate D2E/DX2 analytically ! ! D22 D(7,3,6,21) -66.5897 calculate D2E/DX2 analytically ! ! D23 D(15,3,6,5) -177.4459 calculate D2E/DX2 analytically ! ! D24 D(15,3,6,18) -61.5273 calculate D2E/DX2 analytically ! ! D25 D(15,3,6,21) 54.5766 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,8) 54.7426 calculate D2E/DX2 analytically ! ! D27 D(2,3,7,11) 177.2666 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,12) -66.3584 calculate D2E/DX2 analytically ! ! D29 D(6,3,7,8) -61.5493 calculate D2E/DX2 analytically ! ! D30 D(6,3,7,11) 60.9748 calculate D2E/DX2 analytically ! ! D31 D(6,3,7,12) 177.3497 calculate D2E/DX2 analytically ! ! D32 D(15,3,7,8) 178.1135 calculate D2E/DX2 analytically ! ! D33 D(15,3,7,11) -59.3625 calculate D2E/DX2 analytically ! ! D34 D(15,3,7,12) 57.0125 calculate D2E/DX2 analytically ! ! D35 D(1,4,5,6) 53.7596 calculate D2E/DX2 analytically ! ! D36 D(1,4,5,17) -62.1538 calculate D2E/DX2 analytically ! ! D37 D(1,4,5,20) -178.2522 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -61.3998 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,17) -177.3132 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,20) 66.5884 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 177.4272 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,17) 61.5138 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,20) -54.5846 calculate D2E/DX2 analytically ! ! D44 D(1,4,8,7) -54.7547 calculate D2E/DX2 analytically ! ! D45 D(1,4,8,9) -177.2772 calculate D2E/DX2 analytically ! ! D46 D(1,4,8,10) 66.3454 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,7) 61.5355 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,9) -60.9871 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,10) -177.3645 calculate D2E/DX2 analytically ! ! D50 D(16,4,8,7) -178.1243 calculate D2E/DX2 analytically ! ! D51 D(16,4,8,9) 59.3532 calculate D2E/DX2 analytically ! ! D52 D(16,4,8,10) -57.0242 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,3) 0.0111 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,18) -120.0932 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) 126.753 calculate D2E/DX2 analytically ! ! D56 D(17,5,6,3) 120.113 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,18) 0.0088 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,21) -113.1451 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,3) -126.744 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,18) 113.1517 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) -0.0021 calculate D2E/DX2 analytically ! ! D62 D(4,5,17,19) 103.8622 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -14.9037 calculate D2E/DX2 analytically ! ! D64 D(20,5,17,19) -135.1719 calculate D2E/DX2 analytically ! ! D65 D(3,6,18,19) -103.8749 calculate D2E/DX2 analytically ! ! D66 D(5,6,18,19) 14.887 calculate D2E/DX2 analytically ! ! D67 D(21,6,18,19) 135.1603 calculate D2E/DX2 analytically ! ! D68 D(3,7,8,4) 0.0108 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,9) 122.2477 calculate D2E/DX2 analytically ! ! D70 D(3,7,8,10) -120.4646 calculate D2E/DX2 analytically ! ! D71 D(11,7,8,4) -122.2299 calculate D2E/DX2 analytically ! ! D72 D(11,7,8,9) 0.0071 calculate D2E/DX2 analytically ! ! D73 D(11,7,8,10) 117.2947 calculate D2E/DX2 analytically ! ! D74 D(12,7,8,4) 120.4883 calculate D2E/DX2 analytically ! ! D75 D(12,7,8,9) -117.2748 calculate D2E/DX2 analytically ! ! D76 D(12,7,8,10) 0.0129 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) 24.4572 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,22) 138.991 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,23) -94.1351 calculate D2E/DX2 analytically ! ! D80 D(6,18,19,17) -24.4504 calculate D2E/DX2 analytically ! ! D81 D(6,18,19,22) -138.9875 calculate D2E/DX2 analytically ! ! D82 D(6,18,19,23) 94.1559 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985159 0.607022 1.018450 2 6 0 -1.971522 -0.734250 1.011743 3 6 0 -0.756303 -1.350321 0.350714 4 6 0 -0.782912 1.254287 0.363515 5 6 0 0.507432 0.741037 1.059285 6 6 0 0.523359 -0.817666 1.051820 7 6 0 -0.701881 -0.813479 -1.107050 8 6 0 -0.717841 0.732957 -1.099523 9 1 0 0.171531 1.136809 -1.611318 10 1 0 -1.592467 1.109318 -1.659117 11 1 0 0.195679 -1.193867 -1.622572 12 1 0 -1.568519 -1.202331 -1.670588 13 1 0 -2.754336 1.236032 1.437011 14 1 0 -2.727674 -1.382908 1.423968 15 1 0 -0.780157 -2.456850 0.378930 16 1 0 -0.829399 2.359736 0.402694 17 8 0 0.542219 1.107301 2.455744 18 8 0 0.565545 -1.196656 2.444589 19 6 0 0.225552 -0.051765 3.249203 20 1 0 1.418745 1.206703 0.639651 21 1 0 1.443924 -1.260551 0.627808 22 1 0 0.900948 -0.049152 4.115160 23 1 0 -0.849642 -0.063965 3.476412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341358 0.000000 3 C 2.405650 1.514351 0.000000 4 C 1.514362 2.405676 2.604776 0.000000 5 C 2.496525 2.885124 2.544184 1.553225 0.000000 6 C 2.885050 2.496597 1.553321 2.544228 1.558801 7 C 2.860486 2.471346 1.554426 2.538658 2.927792 8 C 2.471389 2.860394 2.538644 1.554509 2.482299 9 H 3.442045 3.869624 3.300949 2.196527 2.720586 10 H 2.752431 3.267402 3.284572 2.183446 3.454695 11 H 3.869658 3.442038 2.196499 3.300855 3.321656 12 H 3.267763 2.752528 2.183405 3.284772 3.941885 13 H 1.078183 2.162328 3.444038 2.244825 3.320666 14 H 2.162312 1.078171 2.244825 3.444047 3.887164 15 H 3.353852 2.187956 1.107145 3.711170 3.513865 16 H 2.187909 3.353824 3.711141 1.107119 2.199640 17 O 2.950209 3.434435 3.486719 2.480927 1.444111 18 O 3.434125 2.950183 2.480969 3.486592 2.382665 19 C 3.208972 3.209229 3.324383 3.324149 2.346003 20 H 3.477020 3.924241 3.369375 2.219416 1.106088 21 H 3.924161 3.477021 2.219423 3.369430 2.251564 22 H 4.283665 4.283881 4.313997 4.313835 3.180821 23 H 2.789480 2.789712 3.381333 3.381179 2.886551 6 7 8 9 10 6 C 0.000000 7 C 2.482328 0.000000 8 C 2.928017 1.546536 0.000000 9 H 3.322057 2.195623 1.102730 0.000000 10 H 3.941975 2.189764 1.104430 1.764860 0.000000 11 H 2.720529 1.102757 2.195620 2.330828 2.916070 12 H 3.454769 1.104464 2.189774 2.915968 2.311802 13 H 3.887072 3.858149 3.291565 4.226447 3.309381 14 H 3.320725 3.291525 3.858020 4.895644 4.123748 15 H 2.199741 2.216965 3.516329 4.216774 4.187008 16 H 3.513859 3.516374 2.217095 2.560011 2.529206 17 O 2.382615 4.234464 3.790489 4.084027 4.635620 18 O 1.444028 3.790427 4.234526 4.695816 5.178314 19 C 2.346014 4.518549 4.518538 5.004028 5.361428 20 H 2.251592 3.410155 2.795382 2.574352 3.789620 21 H 1.106062 2.795369 3.410421 3.518523 4.479506 22 H 3.180760 5.515862 5.515893 5.893310 6.395424 23 H 2.886493 4.646690 4.646680 5.326317 5.319966 11 12 13 14 15 11 H 0.000000 12 H 1.764872 0.000000 13 H 4.895717 4.124190 0.000000 14 H 4.226481 3.309460 2.619108 0.000000 15 H 2.559960 2.529002 4.319062 2.457291 0.000000 16 H 4.216703 4.187257 2.457215 4.319009 4.816896 17 O 4.695543 5.178439 3.452776 4.237676 4.331859 18 O 4.083945 4.635616 4.237309 3.452775 2.768745 19 C 5.003946 5.361607 3.717821 3.718195 3.877415 20 H 3.517994 4.479330 4.248676 4.951165 4.280744 21 H 2.574252 3.789568 4.951072 4.248656 2.537638 22 H 5.893161 6.395542 4.710125 4.710448 4.752109 23 H 5.326257 5.320176 3.078475 3.078822 3.914731 16 17 18 19 20 16 H 0.000000 17 O 2.768564 0.000000 18 O 4.331643 2.304101 0.000000 19 C 3.876967 1.439891 1.440060 0.000000 20 H 2.537673 2.019003 3.124402 3.133243 0.000000 21 H 4.280789 3.124283 2.018991 3.133257 2.467411 22 H 4.751762 2.054198 2.054280 1.098202 3.731548 23 H 3.914394 2.085881 2.085762 1.099007 3.848037 21 22 23 21 H 0.000000 22 H 3.731479 0.000000 23 H 3.847961 1.863540 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600576 0.670578 1.469752 2 6 0 -0.600815 -0.670780 1.469679 3 6 0 -0.724049 -1.302375 0.098854 4 6 0 -0.723841 1.302400 0.099023 5 6 0 0.427733 0.779387 -0.802555 6 6 0 0.427790 -0.779414 -0.802582 7 6 0 -2.040239 -0.773142 -0.536593 8 6 0 -2.040246 0.773394 -0.536374 9 1 0 -2.156457 1.165696 -1.560390 10 1 0 -2.901556 1.155947 0.039442 11 1 0 -2.156324 -1.165132 -1.560771 12 1 0 -2.901708 -1.155854 0.038944 13 1 0 -0.522516 1.309400 2.334791 14 1 0 -0.522919 -1.309708 2.334639 15 1 0 -0.707233 -2.408455 0.144419 16 1 0 -0.706779 2.408441 0.144800 17 8 0 1.722800 1.151998 -0.283499 18 8 0 1.722687 -1.152103 -0.283388 19 6 0 2.325410 0.000053 0.335509 20 1 0 0.404787 1.233719 -1.810764 21 1 0 0.404840 -1.233691 -1.810787 22 1 0 3.388492 -0.000044 0.060006 23 1 0 2.106473 -0.000098 1.412488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269288 1.1690091 1.0615861 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 388.0208850693 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\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_opt.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) = -0.114057341478 A.U. after 2 cycles NFock= 1 Conv=0.91D-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=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.37D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 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 -- -1.16105 -1.10572 -1.04411 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80246 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66412 -0.63923 -0.63776 -0.61712 -0.58690 Alpha occ. eigenvalues -- -0.55833 -0.53871 -0.51921 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41845 -0.41593 -0.38071 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08178 0.11365 0.12284 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13585 0.14173 0.14834 Alpha virt. eigenvalues -- 0.15501 0.16499 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20029 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159097 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122535 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.899151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.899160 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 4.271153 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.271122 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867852 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858617 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867846 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.854594 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854597 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858973 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858967 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.483763 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483794 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.773286 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862658 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862670 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865801 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884067 Mulliken charges: 1 1 C -0.159145 2 C -0.159097 3 C -0.122535 4 C -0.122539 5 C 0.100849 6 C 0.100840 7 C -0.271153 8 C -0.271122 9 H 0.132148 10 H 0.141383 11 H 0.132154 12 H 0.141386 13 H 0.145406 14 H 0.145403 15 H 0.141027 16 H 0.141033 17 O -0.483763 18 O -0.483794 19 C 0.226714 20 H 0.137342 21 H 0.137330 22 H 0.134199 23 H 0.115933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013739 2 C -0.013694 3 C 0.018492 4 C 0.018494 5 C 0.238191 6 C 0.238170 7 C 0.002387 8 C 0.002410 17 O -0.483763 18 O -0.483794 19 C 0.476846 APT charges: 1 1 C -0.180166 2 C -0.180112 3 C -0.121346 4 C -0.121379 5 C 0.267659 6 C 0.267611 7 C -0.278393 8 C -0.278349 9 H 0.128523 10 H 0.137284 11 H 0.128527 12 H 0.137292 13 H 0.162878 14 H 0.162876 15 H 0.125633 16 H 0.125644 17 O -0.648363 18 O -0.648311 19 C 0.472364 20 H 0.093300 21 H 0.093276 22 H 0.108894 23 H 0.044636 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017289 2 C -0.017236 3 C 0.004287 4 C 0.004265 5 C 0.360958 6 C 0.360887 7 C -0.012574 8 C -0.012542 17 O -0.648363 18 O -0.648311 19 C 0.625893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2773 Y= 0.0006 Z= -0.0394 Tot= 2.2777 N-N= 3.880208850693D+02 E-N=-6.996395652075D+02 KE=-3.767614106886D+01 Exact polarizability: 67.205 0.005 75.392 4.158 0.000 58.121 Approx polarizability: 46.586 0.005 61.820 5.057 0.000 43.060 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 --- -2.8534 -1.6044 -0.9367 -0.0031 0.0569 0.3031 Low frequencies --- 101.4535 185.2241 224.1006 Diagonal vibrational polarizability: 11.8113147 6.1761899 12.3776119 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 -- 101.4534 185.2241 224.1006 Red. masses -- 4.5743 2.5985 1.8994 Frc consts -- 0.0277 0.0525 0.0562 IR Inten -- 0.3358 7.1652 0.0620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 0.02 0.08 -0.01 2 6 0.06 0.12 0.03 0.11 0.00 -0.04 -0.02 0.08 0.01 3 6 0.07 0.03 0.07 0.02 0.00 -0.04 0.01 0.02 0.03 4 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 -0.01 0.02 -0.03 5 6 0.03 0.05 0.05 0.00 0.00 -0.07 -0.01 -0.04 -0.01 6 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 0.01 -0.04 0.01 7 6 0.00 -0.08 0.11 -0.02 0.00 0.06 0.08 -0.01 -0.14 8 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 -0.08 -0.01 0.14 9 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 -0.35 0.17 0.24 10 1 -0.06 0.00 -0.24 0.02 0.00 0.12 0.01 -0.21 0.41 11 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 0.35 0.17 -0.24 12 1 0.06 0.00 0.24 0.02 0.00 0.12 -0.01 -0.21 -0.41 13 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 0.05 0.10 -0.03 14 1 0.11 0.17 0.06 0.17 0.00 -0.05 -0.05 0.10 0.03 15 1 0.14 0.04 0.13 0.02 0.00 -0.04 -0.01 0.02 0.10 16 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 0.01 0.02 -0.10 17 8 -0.03 -0.02 0.27 0.00 -0.02 -0.03 -0.04 -0.02 0.04 18 8 0.03 -0.03 -0.27 0.00 0.02 -0.03 0.04 -0.02 -0.04 19 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 -0.03 0.00 20 1 0.18 0.11 0.07 0.02 0.02 -0.06 0.01 -0.06 -0.02 21 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 -0.01 -0.06 0.02 22 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 -0.08 0.00 4 5 6 A A A Frequencies -- 238.9779 317.5889 352.4852 Red. masses -- 4.0472 4.6110 2.7528 Frc consts -- 0.1362 0.2740 0.2015 IR Inten -- 13.7515 0.7927 1.9260 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.11 -0.05 0.06 0.03 0.13 0.00 0.07 2 6 0.17 0.00 -0.11 0.05 0.06 -0.03 0.13 0.00 0.07 3 6 -0.03 0.00 -0.10 0.07 0.04 -0.03 -0.03 0.00 0.09 4 6 -0.03 0.00 -0.10 -0.07 0.04 0.03 -0.03 0.00 0.09 5 6 0.00 0.00 -0.05 0.05 0.19 0.06 -0.08 0.01 0.03 6 6 0.00 0.00 -0.05 -0.05 0.19 -0.06 -0.08 -0.01 0.03 7 6 -0.07 0.00 0.02 0.04 -0.15 -0.04 0.09 0.00 -0.14 8 6 -0.07 0.00 0.02 -0.04 -0.15 0.04 0.09 0.00 -0.14 9 1 -0.17 0.00 0.03 -0.12 -0.12 0.07 0.33 -0.01 -0.18 10 1 -0.02 0.00 0.11 -0.05 -0.26 0.10 -0.04 0.01 -0.36 11 1 -0.17 0.00 0.03 0.12 -0.12 -0.07 0.33 0.01 -0.18 12 1 -0.02 0.00 0.11 0.05 -0.26 -0.10 -0.04 -0.01 -0.36 13 1 0.36 0.00 -0.13 -0.12 0.04 0.04 0.33 0.00 0.05 14 1 0.36 0.00 -0.13 0.12 0.04 -0.04 0.33 0.00 0.05 15 1 -0.04 0.00 -0.11 0.26 0.04 -0.02 -0.06 0.00 0.13 16 1 -0.04 0.00 -0.11 -0.26 0.04 0.02 -0.06 0.00 0.13 17 8 -0.11 0.03 0.21 0.20 -0.05 -0.12 -0.08 0.00 -0.01 18 8 -0.11 -0.03 0.21 -0.20 -0.05 0.12 -0.08 0.00 -0.01 19 6 0.07 0.00 -0.04 0.00 -0.11 0.00 -0.08 0.00 -0.02 20 1 0.13 0.01 -0.04 0.03 0.31 0.11 -0.12 0.00 0.03 21 1 0.13 -0.01 -0.04 -0.03 0.31 -0.11 -0.12 0.00 0.03 22 1 -0.01 0.00 -0.38 0.00 -0.31 0.00 -0.09 0.00 -0.03 23 1 0.43 0.00 0.04 0.00 0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 375.9331 457.2995 527.6890 Red. masses -- 3.3033 4.1016 3.5176 Frc consts -- 0.2751 0.5054 0.5771 IR Inten -- 0.3361 3.0929 0.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 -0.04 -0.07 0.00 0.03 0.13 0.12 0.10 2 6 -0.23 -0.02 0.04 -0.07 0.00 0.03 -0.13 0.12 -0.10 3 6 -0.08 -0.03 0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 4 6 0.08 -0.03 -0.04 0.17 0.02 0.01 -0.08 0.06 0.13 5 6 0.07 0.06 -0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 6 6 -0.07 0.06 0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 7 6 -0.06 -0.11 -0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 8 6 0.06 -0.11 0.01 0.18 0.01 0.07 0.00 -0.03 0.00 9 1 0.05 -0.11 0.01 0.12 0.00 0.07 0.21 -0.08 -0.05 10 1 0.10 -0.08 0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 11 1 -0.05 -0.11 -0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 12 1 -0.10 -0.08 -0.04 0.19 0.01 0.10 0.12 -0.03 0.20 13 1 0.58 0.00 -0.09 -0.43 0.00 0.06 0.41 0.02 0.14 14 1 -0.58 0.00 0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 15 1 0.03 -0.03 0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 16 1 -0.03 -0.03 -0.03 0.27 0.02 0.03 -0.13 0.06 0.05 17 8 0.05 0.08 0.05 -0.15 0.04 0.06 -0.10 -0.09 -0.04 18 8 -0.05 0.08 -0.05 -0.15 -0.04 0.06 0.10 -0.09 0.04 19 6 0.00 0.03 0.00 -0.12 0.00 -0.06 0.00 -0.02 0.00 20 1 0.13 0.04 -0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 21 1 -0.13 0.04 0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 22 1 0.00 -0.03 0.00 -0.15 0.00 -0.18 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 589.1954 621.6297 689.9088 Red. masses -- 4.2542 6.6807 6.7927 Frc consts -- 0.8701 1.5210 1.9049 IR Inten -- 0.1713 2.2270 0.1022 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 -0.14 0.02 -0.01 0.24 0.00 0.00 0.00 2 6 -0.08 -0.14 0.14 0.02 0.01 0.24 0.00 0.00 0.00 3 6 0.15 0.01 0.09 0.01 0.36 0.00 -0.01 0.03 -0.01 4 6 -0.15 0.01 -0.09 0.01 -0.36 0.00 -0.01 -0.03 -0.01 5 6 -0.05 0.09 -0.04 0.09 -0.05 -0.19 0.13 0.07 0.10 6 6 0.05 0.09 0.04 0.09 0.05 -0.19 0.13 -0.07 0.10 7 6 0.17 0.13 0.08 -0.13 0.04 -0.07 -0.03 0.01 -0.01 8 6 -0.17 0.13 -0.08 -0.13 -0.04 -0.07 -0.03 -0.01 -0.01 9 1 -0.24 0.06 -0.10 -0.02 0.06 -0.05 -0.09 0.03 0.01 10 1 -0.21 0.06 -0.11 -0.08 0.09 -0.08 0.01 -0.02 0.06 11 1 0.24 0.06 0.10 -0.02 -0.06 -0.05 -0.09 -0.03 0.01 12 1 0.21 0.06 0.11 -0.08 -0.09 -0.08 0.01 0.02 0.06 13 1 0.36 -0.06 -0.21 -0.05 0.19 0.08 0.08 0.01 -0.02 14 1 -0.36 -0.06 0.21 -0.05 -0.19 0.08 0.08 -0.01 -0.02 15 1 0.17 0.01 -0.08 0.04 0.34 -0.01 -0.08 0.02 -0.02 16 1 -0.17 0.01 0.08 0.04 -0.34 -0.01 -0.08 -0.02 -0.02 17 8 -0.01 -0.06 -0.03 0.01 0.01 0.02 0.05 0.36 0.01 18 8 0.01 -0.06 0.03 0.01 -0.01 0.02 0.05 -0.36 0.01 19 6 0.00 -0.07 0.00 0.02 0.00 0.01 -0.22 0.00 -0.20 20 1 0.00 0.11 -0.03 0.09 0.19 -0.07 -0.06 -0.16 0.00 21 1 0.00 0.11 0.03 0.09 -0.19 -0.07 -0.06 0.16 0.00 22 1 0.00 -0.01 0.00 0.02 0.00 0.01 -0.17 0.00 0.11 23 1 0.00 -0.04 0.00 0.02 0.00 0.01 -0.59 0.00 -0.26 13 14 15 A A A Frequencies -- 753.8174 787.0411 834.8323 Red. masses -- 5.4723 1.2791 1.4773 Frc consts -- 1.8321 0.4668 0.6066 IR Inten -- 0.6013 21.4321 55.5550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 2 6 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 3 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 4 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 5 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 6 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 7 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 8 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 9 1 0.08 -0.07 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 10 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 11 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 12 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 13 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 14 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 15 1 0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 -0.01 0.01 16 1 -0.04 0.11 0.15 0.00 0.02 -0.01 0.06 0.01 0.01 17 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 18 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 19 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 21 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 22 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 23 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 893.5710 912.3261 924.6664 Red. masses -- 2.9537 2.4793 3.2004 Frc consts -- 1.3896 1.2158 1.6122 IR Inten -- 31.1548 17.3411 12.7954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.13 0.02 0.00 0.03 -0.01 -0.09 -0.08 2 6 0.02 -0.03 0.13 0.02 0.00 0.03 0.01 -0.09 0.08 3 6 -0.03 0.03 0.03 -0.07 -0.10 0.07 0.01 0.26 -0.02 4 6 0.03 0.03 -0.03 -0.07 0.10 0.07 -0.01 0.26 0.02 5 6 -0.03 -0.03 0.21 0.01 0.13 -0.15 -0.01 -0.10 0.02 6 6 0.03 -0.03 -0.21 0.01 -0.13 -0.15 0.01 -0.10 -0.02 7 6 -0.09 -0.01 0.02 -0.01 0.00 -0.03 0.00 -0.06 -0.03 8 6 0.09 -0.01 -0.02 -0.01 0.01 -0.03 0.00 -0.06 0.03 9 1 -0.13 0.01 0.02 -0.08 0.15 0.05 0.08 -0.16 -0.02 10 1 0.25 0.04 0.22 -0.08 -0.21 0.03 -0.12 -0.18 -0.08 11 1 0.13 0.01 -0.02 -0.08 -0.15 0.05 -0.08 -0.16 0.02 12 1 -0.25 0.04 -0.22 -0.08 0.21 0.03 0.12 -0.18 0.08 13 1 0.07 0.12 -0.24 -0.13 -0.09 0.12 0.01 -0.21 0.03 14 1 -0.07 0.12 0.24 -0.13 0.09 0.12 -0.01 -0.21 -0.03 15 1 0.00 0.05 0.04 -0.27 -0.09 0.25 -0.04 0.22 -0.03 16 1 0.00 0.05 -0.04 -0.27 0.09 0.25 0.04 0.22 0.03 17 8 -0.02 -0.05 -0.02 0.06 0.02 0.03 0.04 0.04 0.02 18 8 0.02 -0.05 0.02 0.06 -0.02 0.03 -0.04 0.04 -0.02 19 6 0.00 0.11 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 20 1 -0.06 0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 -0.11 21 1 0.06 0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 0.11 22 1 0.00 0.32 0.00 0.05 0.00 0.06 0.00 -0.28 0.00 23 1 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 954.6459 965.6719 966.1771 Red. masses -- 1.5861 2.2645 1.8369 Frc consts -- 0.8517 1.2442 1.0103 IR Inten -- 5.6433 0.9846 0.4461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.07 -0.01 0.00 -0.03 0.09 -0.01 0.08 2 6 0.12 0.00 -0.07 0.00 0.00 -0.02 -0.10 -0.01 -0.08 3 6 0.00 0.02 0.01 -0.06 0.07 -0.04 -0.03 0.05 0.01 4 6 0.00 0.02 -0.01 -0.06 -0.08 -0.04 0.03 0.04 -0.02 5 6 0.00 0.00 -0.02 0.03 0.06 0.03 0.01 0.00 0.01 6 6 0.00 0.00 0.02 0.03 -0.06 0.03 -0.01 -0.01 -0.01 7 6 -0.03 0.00 0.07 0.11 0.14 0.06 0.04 0.00 0.12 8 6 0.03 0.00 -0.07 0.11 -0.14 0.07 -0.03 -0.01 -0.12 9 1 -0.26 -0.03 -0.02 0.09 -0.18 0.03 -0.41 -0.11 -0.08 10 1 0.16 -0.01 0.17 0.08 -0.10 0.03 0.12 -0.05 0.16 11 1 0.26 -0.03 0.02 0.06 0.19 0.02 0.41 -0.10 0.08 12 1 -0.16 -0.01 -0.17 0.08 0.11 0.05 -0.11 -0.04 -0.16 13 1 0.57 -0.10 0.07 -0.05 0.09 -0.10 -0.33 -0.19 0.24 14 1 -0.57 -0.10 -0.07 -0.07 -0.08 -0.08 0.33 -0.20 -0.25 15 1 -0.02 0.01 -0.01 -0.54 0.06 -0.13 -0.03 0.03 0.00 16 1 0.02 0.01 0.01 -0.54 -0.06 -0.13 -0.01 0.03 -0.01 17 8 -0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.03 0.01 18 8 0.01 0.01 0.00 -0.01 0.03 -0.02 -0.01 -0.03 -0.01 19 6 0.00 -0.03 0.00 -0.05 0.00 0.02 0.00 0.07 0.00 20 1 -0.02 -0.06 -0.05 0.04 0.11 0.05 0.09 -0.01 0.00 21 1 0.02 -0.06 0.05 0.05 -0.11 0.05 -0.09 -0.01 0.00 22 1 0.00 -0.06 0.00 -0.10 -0.01 -0.22 0.00 0.19 -0.01 23 1 0.00 0.03 0.00 0.15 0.00 0.04 0.00 -0.07 0.00 22 23 24 A A A Frequencies -- 988.4144 1000.1524 1034.7831 Red. masses -- 1.8853 1.7099 2.0044 Frc consts -- 1.0852 1.0078 1.2645 IR Inten -- 42.0704 14.3943 3.5245 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.15 2 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.01 -0.02 0.15 3 6 0.00 -0.02 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 4 6 0.00 -0.02 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 5 6 -0.07 0.01 0.03 -0.06 -0.05 -0.02 0.00 -0.02 -0.04 6 6 0.07 0.01 -0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 7 6 -0.04 0.00 0.05 0.05 0.04 0.02 0.00 0.02 -0.01 8 6 0.04 0.00 -0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 9 1 -0.16 0.02 -0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 10 1 0.17 0.05 0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 11 1 0.16 0.02 0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 12 1 -0.17 0.05 -0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 13 1 -0.20 0.06 -0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 14 1 0.20 0.06 0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 15 1 0.04 -0.02 -0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 16 1 -0.04 -0.02 0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 17 8 -0.03 0.08 -0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 18 8 0.03 0.08 0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 19 6 0.00 -0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 20 1 -0.35 -0.05 0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 21 1 0.35 -0.05 -0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 22 1 0.00 -0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 23 1 0.00 0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 25 26 27 A A A Frequencies -- 1049.7096 1061.9516 1067.8067 Red. masses -- 2.2877 1.6461 1.3016 Frc consts -- 1.4852 1.0937 0.8744 IR Inten -- 2.2524 2.8762 4.6378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.00 -0.01 0.01 -0.01 0.01 2 6 0.00 0.00 -0.05 0.01 0.00 0.00 -0.01 -0.01 -0.01 3 6 -0.06 0.02 0.04 -0.09 0.01 0.00 0.05 0.01 0.01 4 6 -0.06 -0.02 0.04 0.09 0.01 0.00 -0.05 0.01 -0.01 5 6 -0.03 -0.09 -0.06 0.06 0.02 0.04 0.05 -0.01 0.00 6 6 -0.03 0.09 -0.06 -0.06 0.02 -0.04 -0.05 -0.01 0.00 7 6 0.03 0.03 0.03 0.09 -0.02 0.00 -0.04 0.01 -0.01 8 6 0.03 -0.03 0.03 -0.09 -0.02 0.00 0.04 0.01 0.01 9 1 0.16 0.20 0.10 -0.02 -0.18 -0.06 0.04 0.10 0.04 10 1 -0.16 -0.30 -0.06 -0.16 -0.07 -0.10 0.04 0.02 0.03 11 1 0.16 -0.20 0.10 0.02 -0.18 0.06 -0.04 0.10 -0.04 12 1 -0.16 0.30 -0.06 0.16 -0.07 0.10 -0.04 0.02 -0.03 13 1 -0.04 -0.09 0.02 0.05 -0.02 0.01 -0.02 -0.06 0.05 14 1 -0.04 0.09 0.02 -0.05 -0.02 -0.01 0.02 -0.06 -0.05 15 1 0.03 0.02 -0.04 -0.44 0.00 0.04 0.29 0.01 0.06 16 1 0.03 -0.02 -0.04 0.44 0.00 -0.04 -0.29 0.01 -0.06 17 8 0.01 0.10 -0.03 -0.06 0.00 -0.01 -0.03 -0.04 0.02 18 8 0.01 -0.10 -0.03 0.06 0.00 0.01 0.03 -0.04 -0.02 19 6 0.08 0.00 0.18 0.00 -0.04 0.00 0.00 0.07 0.00 20 1 -0.28 -0.25 -0.12 0.00 0.24 0.12 0.25 0.03 0.01 21 1 -0.28 0.24 -0.12 0.00 0.24 -0.12 -0.25 0.03 -0.01 22 1 0.00 0.00 -0.13 0.00 -0.19 0.00 0.00 -0.42 0.00 23 1 0.35 0.00 0.18 0.00 0.45 0.00 0.00 0.68 0.00 28 29 30 A A A Frequencies -- 1081.5471 1086.5098 1108.8408 Red. masses -- 2.9733 1.5277 1.5170 Frc consts -- 2.0492 1.0626 1.0990 IR Inten -- 14.0535 14.2966 40.5740 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.02 0.01 0.03 2 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 3 6 0.03 0.01 0.02 -0.02 -0.02 0.02 -0.07 -0.01 -0.03 4 6 -0.03 0.01 -0.02 -0.02 0.02 0.02 -0.07 0.01 -0.03 5 6 0.19 0.01 0.10 0.09 -0.04 0.01 -0.05 -0.05 0.01 6 6 -0.19 0.01 -0.10 0.09 0.04 0.01 -0.05 0.05 0.01 7 6 0.00 0.02 -0.01 -0.02 0.01 0.02 0.04 -0.04 0.02 8 6 0.00 0.02 0.01 -0.02 -0.02 0.02 0.04 0.04 0.02 9 1 0.05 0.09 0.03 0.20 0.29 0.11 0.00 -0.02 0.00 10 1 -0.03 0.00 -0.02 -0.24 -0.32 -0.11 -0.08 -0.14 -0.04 11 1 -0.04 0.08 -0.02 0.20 -0.29 0.11 0.00 0.01 0.00 12 1 0.02 0.01 0.02 -0.24 0.32 -0.11 -0.08 0.14 -0.04 13 1 -0.02 -0.12 0.09 0.01 -0.12 0.09 -0.08 0.22 -0.12 14 1 0.02 -0.12 -0.09 0.01 0.12 0.09 -0.08 -0.22 -0.12 15 1 0.30 0.01 0.22 0.01 -0.02 -0.19 0.30 -0.02 -0.30 16 1 -0.29 0.01 -0.23 0.01 0.02 -0.19 0.30 0.02 -0.30 17 8 -0.09 0.06 -0.08 -0.02 -0.06 0.01 0.06 0.01 0.01 18 8 0.09 0.06 0.08 -0.02 0.06 0.01 0.05 -0.01 0.01 19 6 0.00 -0.18 0.00 -0.07 0.00 -0.09 -0.07 0.00 -0.02 20 1 0.07 -0.25 -0.05 0.24 -0.16 -0.06 0.04 0.38 0.20 21 1 -0.06 -0.25 0.05 0.24 0.16 -0.06 0.04 -0.38 0.20 22 1 0.00 0.56 0.00 -0.06 0.00 -0.05 -0.07 0.00 -0.12 23 1 0.00 -0.18 0.00 -0.15 0.00 -0.08 0.06 0.00 0.00 31 32 33 A A A Frequencies -- 1115.2420 1115.5900 1144.4355 Red. masses -- 1.3594 1.3121 1.1292 Frc consts -- 0.9962 0.9621 0.8713 IR Inten -- 0.6832 0.9067 0.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 -0.02 0.01 2 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 -0.02 -0.01 3 6 -0.05 0.03 -0.04 -0.01 0.00 -0.05 0.01 0.01 0.03 4 6 -0.05 -0.03 -0.04 0.01 -0.01 0.05 -0.01 0.01 -0.03 5 6 -0.01 0.04 0.01 0.04 -0.01 -0.01 -0.04 0.00 -0.01 6 6 -0.01 -0.04 0.00 -0.04 -0.01 0.01 0.03 0.00 0.01 7 6 0.04 -0.08 0.03 -0.01 -0.01 0.09 -0.03 0.00 0.03 8 6 0.04 0.08 0.03 0.01 0.00 -0.08 0.03 0.00 -0.03 9 1 0.09 0.10 0.03 0.00 0.32 0.07 0.12 0.32 0.08 10 1 -0.07 -0.06 -0.03 -0.12 -0.41 0.01 -0.10 -0.27 -0.04 11 1 0.09 -0.11 0.04 0.01 0.32 -0.06 -0.12 0.32 -0.08 12 1 -0.07 0.08 -0.03 0.12 -0.41 -0.01 0.10 -0.27 0.04 13 1 -0.05 0.35 -0.26 -0.02 0.17 -0.13 0.01 -0.17 0.12 14 1 -0.05 -0.35 -0.27 0.02 0.16 0.12 -0.01 -0.17 -0.12 15 1 0.00 0.03 0.40 -0.04 -0.02 -0.37 -0.11 0.02 0.42 16 1 0.00 -0.03 0.38 0.04 -0.02 0.38 0.11 0.02 -0.42 17 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 18 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.16 -0.25 -0.13 0.04 -0.09 -0.04 -0.04 0.19 0.07 21 1 0.16 0.25 -0.13 -0.03 -0.08 0.03 0.04 0.19 -0.07 22 1 0.01 0.00 0.02 0.00 0.06 0.00 0.00 -0.05 0.00 23 1 -0.02 0.00 -0.01 0.00 0.06 0.00 0.00 -0.10 0.00 34 35 36 A A A Frequencies -- 1145.2378 1156.0303 1183.9903 Red. masses -- 4.0452 1.7030 1.4844 Frc consts -- 3.1259 1.3409 1.2261 IR Inten -- 155.0396 6.3171 2.2794 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 -0.02 0.02 0.01 0.00 0.00 0.00 2 6 0.01 -0.02 0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 3 6 -0.03 -0.04 -0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 4 6 -0.03 0.04 -0.02 0.12 0.02 0.00 0.05 0.03 0.01 5 6 0.18 0.08 0.05 -0.08 0.06 0.01 0.02 0.02 0.01 6 6 0.18 -0.08 0.05 -0.08 -0.06 0.01 0.02 -0.02 0.01 7 6 0.00 -0.09 0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 8 6 0.00 0.09 0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 9 1 0.04 0.12 0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 10 1 -0.08 -0.03 -0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 11 1 0.03 -0.10 0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 12 1 -0.07 0.02 -0.03 -0.04 -0.02 -0.03 -0.21 0.34 -0.11 13 1 -0.03 0.22 -0.11 0.08 0.31 -0.22 0.01 0.20 -0.15 14 1 -0.03 -0.23 -0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 15 1 0.01 -0.05 -0.28 -0.19 -0.04 -0.24 0.30 0.00 0.24 16 1 0.02 0.05 -0.31 -0.19 0.04 -0.24 0.30 0.00 0.24 17 8 -0.18 0.03 -0.09 0.02 0.01 0.01 -0.02 0.00 0.00 18 8 -0.18 -0.03 -0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 19 6 0.19 0.00 0.12 0.01 0.00 0.01 0.01 0.00 0.00 20 1 -0.15 0.36 0.16 -0.09 0.03 -0.01 -0.08 0.03 0.02 21 1 -0.14 -0.35 0.16 -0.09 -0.03 -0.01 -0.08 -0.03 0.02 22 1 0.13 0.00 0.13 0.02 0.00 0.05 0.01 0.00 0.00 23 1 -0.13 0.00 0.03 0.06 0.00 0.02 -0.03 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9193 1214.1080 1216.3889 Red. masses -- 1.8934 1.6060 1.6115 Frc consts -- 1.5928 1.3948 1.4048 IR Inten -- 0.7870 9.7852 0.6483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.04 2 6 -0.03 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.04 3 6 0.16 0.01 0.01 -0.02 -0.03 0.06 -0.02 0.03 -0.05 4 6 -0.16 0.01 -0.01 -0.02 0.03 0.06 0.02 0.03 0.05 5 6 0.02 -0.03 -0.02 0.08 -0.05 -0.04 0.06 -0.10 -0.08 6 6 -0.02 -0.03 0.02 0.09 0.05 -0.04 -0.06 -0.10 0.08 7 6 -0.08 0.00 -0.03 0.00 -0.02 -0.01 0.01 0.01 0.01 8 6 0.08 0.00 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.01 9 1 -0.08 -0.11 -0.01 -0.09 -0.03 -0.01 -0.06 -0.06 -0.02 10 1 0.08 0.02 0.05 0.05 0.10 0.01 0.01 0.03 0.02 11 1 0.08 -0.11 0.01 -0.09 0.03 -0.01 0.06 -0.06 0.02 12 1 -0.08 0.02 -0.05 0.05 -0.10 0.01 -0.01 0.03 -0.02 13 1 -0.04 0.00 0.01 -0.04 0.24 -0.18 0.00 -0.05 0.02 14 1 0.04 0.00 -0.01 -0.05 -0.24 -0.18 0.00 -0.06 -0.03 15 1 -0.50 -0.01 -0.18 -0.16 -0.03 -0.04 0.31 0.02 -0.09 16 1 0.50 -0.01 0.18 -0.16 0.03 -0.04 -0.31 0.02 0.09 17 8 -0.01 0.03 -0.03 0.03 -0.05 0.04 -0.01 0.03 -0.01 18 8 0.01 0.03 0.03 0.03 0.05 0.04 0.01 0.03 0.01 19 6 0.00 -0.04 0.00 -0.06 0.00 -0.05 0.00 -0.01 0.00 20 1 0.32 0.17 0.06 -0.56 -0.09 -0.02 -0.12 0.50 0.21 21 1 -0.32 0.17 -0.06 -0.57 0.07 -0.02 0.11 0.51 -0.21 22 1 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 -0.10 0.00 23 1 0.00 -0.14 0.00 -0.05 0.00 -0.03 0.00 -0.28 0.00 40 41 42 A A A Frequencies -- 1232.2042 1234.2224 1265.9999 Red. masses -- 1.6114 1.8892 1.4282 Frc consts -- 1.4415 1.6956 1.3487 IR Inten -- 3.6566 3.3392 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.05 0.02 2 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 -0.05 -0.02 3 6 -0.07 0.00 0.07 -0.01 0.05 -0.06 0.00 0.01 -0.12 4 6 0.07 0.00 -0.07 -0.01 -0.05 -0.06 0.00 0.01 0.12 5 6 -0.08 -0.01 0.05 -0.02 0.16 0.01 0.00 0.01 -0.02 6 6 0.08 0.00 -0.05 -0.02 -0.16 0.01 0.00 0.01 0.02 7 6 0.03 0.00 0.00 0.02 -0.05 0.02 0.02 0.01 0.03 8 6 -0.03 0.00 0.00 0.02 0.05 0.02 -0.02 0.01 -0.03 9 1 0.12 0.04 0.00 -0.03 -0.06 -0.01 -0.02 -0.08 -0.05 10 1 -0.04 -0.05 -0.01 -0.15 -0.18 -0.10 0.07 -0.01 0.12 11 1 -0.12 0.04 0.00 -0.03 0.06 -0.01 0.02 -0.08 0.05 12 1 0.04 -0.05 0.01 -0.15 0.17 -0.10 -0.08 -0.01 -0.13 13 1 0.02 -0.02 0.04 0.02 -0.22 0.17 -0.03 0.34 -0.27 14 1 -0.02 -0.03 -0.04 0.02 0.22 0.17 0.03 0.34 0.27 15 1 0.16 -0.01 -0.23 0.21 0.03 -0.22 -0.01 0.03 0.39 16 1 -0.16 0.00 0.23 0.21 -0.03 -0.21 0.00 0.03 -0.39 17 8 -0.04 0.03 -0.05 0.02 -0.03 0.03 -0.02 0.01 -0.02 18 8 0.04 0.03 0.05 0.02 0.03 0.03 0.02 0.01 0.02 19 6 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 20 1 0.51 0.05 0.03 -0.41 -0.17 -0.11 0.26 -0.04 -0.04 21 1 -0.50 0.04 -0.03 -0.42 0.17 -0.10 -0.26 -0.04 0.04 22 1 0.00 -0.31 0.00 0.04 0.00 0.13 0.00 -0.18 0.00 23 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 -0.20 0.00 43 44 45 A A A Frequencies -- 1269.8327 1284.4781 1290.6827 Red. masses -- 1.6489 1.1252 1.1234 Frc consts -- 1.5666 1.0938 1.1026 IR Inten -- 9.3067 19.2620 3.7163 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 2 6 0.01 0.00 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 3 6 -0.10 -0.01 0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 4 6 -0.10 0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 -0.02 5 6 0.02 0.07 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.00 6 6 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.00 7 6 0.00 0.09 -0.02 0.04 0.03 0.02 0.01 0.01 0.01 8 6 0.00 -0.09 -0.02 -0.04 0.03 -0.02 0.01 -0.01 0.01 9 1 0.09 0.17 0.06 0.42 -0.16 -0.14 -0.05 0.09 0.05 10 1 0.25 0.30 0.13 0.18 -0.17 0.42 -0.02 0.07 -0.08 11 1 0.09 -0.17 0.06 -0.42 -0.16 0.14 -0.05 -0.09 0.05 12 1 0.25 -0.30 0.13 -0.18 -0.17 -0.42 -0.02 -0.07 -0.09 13 1 -0.05 0.09 -0.08 0.00 -0.10 0.07 0.01 -0.03 0.03 14 1 -0.05 -0.09 -0.08 0.00 -0.10 -0.07 0.01 0.03 0.03 15 1 0.43 -0.01 -0.14 -0.01 -0.01 -0.02 0.02 0.00 0.03 16 1 0.43 0.01 -0.14 0.01 -0.01 0.02 0.02 0.00 0.03 17 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 18 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 19 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.05 20 1 0.10 -0.14 -0.10 0.01 0.01 0.00 -0.06 -0.01 -0.01 21 1 0.10 0.14 -0.10 -0.01 0.01 0.00 -0.06 0.00 -0.01 22 1 0.02 0.00 0.04 0.00 0.15 0.00 -0.12 0.00 -0.65 23 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.00 -0.10 46 47 48 A A A Frequencies -- 1293.3129 1293.8511 1296.3033 Red. masses -- 1.6063 1.1332 1.6177 Frc consts -- 1.5830 1.1177 1.6016 IR Inten -- 6.3535 22.8443 0.2829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.08 0.00 0.00 -0.01 0.01 -0.03 0.07 2 6 0.00 0.04 0.08 0.00 0.00 -0.01 -0.01 -0.03 -0.07 3 6 0.02 -0.02 -0.04 0.00 0.01 0.03 0.01 0.00 0.07 4 6 -0.02 -0.02 0.04 0.00 -0.01 0.03 -0.01 0.00 -0.07 5 6 0.06 0.04 0.02 -0.01 0.01 -0.01 0.06 0.02 0.02 6 6 -0.06 0.04 -0.02 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 7 6 0.03 -0.03 0.02 -0.04 -0.04 -0.02 -0.04 0.07 -0.03 8 6 -0.03 -0.03 -0.02 -0.04 0.04 -0.02 0.04 0.07 0.03 9 1 0.08 0.13 0.04 0.33 -0.28 -0.17 0.05 -0.28 -0.11 10 1 0.12 0.17 0.08 0.12 -0.26 0.39 -0.13 -0.34 0.04 11 1 -0.07 0.14 -0.04 0.34 0.28 -0.17 -0.05 -0.28 0.11 12 1 -0.12 0.18 -0.07 0.13 0.25 0.39 0.13 -0.34 -0.04 13 1 0.01 -0.26 0.17 -0.01 0.03 -0.03 -0.01 0.15 -0.08 14 1 -0.01 -0.26 -0.17 -0.01 -0.03 -0.03 0.01 0.15 0.08 15 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.04 16 1 0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.04 17 8 -0.04 -0.02 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.00 18 8 0.04 -0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 19 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 0.09 0.00 20 1 -0.08 -0.15 -0.07 0.03 -0.05 -0.03 -0.29 -0.04 -0.01 21 1 0.08 -0.15 0.07 0.03 0.05 -0.03 0.29 -0.04 0.01 22 1 0.00 -0.52 0.00 -0.03 0.00 -0.16 0.00 -0.38 0.00 23 1 0.00 -0.48 0.00 -0.17 0.00 -0.03 0.00 -0.33 0.00 49 50 51 A A A Frequencies -- 1312.0780 1332.5251 1746.0811 Red. masses -- 1.7607 1.7885 8.3664 Frc consts -- 1.7859 1.8711 15.0285 IR Inten -- 19.8531 16.7072 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 0.57 -0.05 2 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 -0.57 -0.05 3 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 0.04 0.00 4 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 -0.04 0.00 5 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 6 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 7 6 0.02 -0.06 -0.01 -0.07 0.07 -0.02 0.00 -0.01 0.00 8 6 0.03 0.06 -0.01 0.07 0.07 0.02 0.00 0.01 0.00 9 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 -0.01 -0.01 0.00 10 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 -0.01 0.00 11 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 -0.01 0.01 0.00 12 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 0.01 0.00 13 1 0.00 0.11 -0.13 0.02 -0.26 0.15 0.03 0.15 0.29 14 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 0.03 -0.15 0.29 15 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 0.02 -0.01 0.24 16 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 0.02 0.01 0.24 17 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 0.01 -0.01 -0.01 21 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 0.01 0.01 -0.01 22 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 23 1 -0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2660.5838 2666.6147 2688.6623 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5445 4.5299 4.6514 IR Inten -- 22.5859 0.1318 66.7464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 6 0.00 0.00 0.00 -0.02 0.00 0.05 -0.03 0.00 0.06 8 6 0.00 0.00 0.00 0.02 0.00 -0.05 -0.03 0.00 0.06 9 1 0.00 0.00 0.00 0.08 -0.19 0.46 -0.08 0.19 -0.46 10 1 0.00 0.00 0.00 -0.40 0.18 0.24 0.39 -0.18 -0.23 11 1 0.00 0.00 0.00 -0.08 -0.19 -0.46 -0.07 -0.19 -0.46 12 1 0.00 0.00 0.00 0.40 0.18 -0.24 0.39 0.18 -0.23 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.03 0.06 21 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.03 0.06 22 1 0.48 0.00 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 2695.6836 2702.3789 2705.3617 Red. masses -- 1.0673 1.0621 1.0488 Frc consts -- 4.5697 4.5701 4.5225 IR Inten -- 17.4488 70.9139 40.1257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 -0.05 0.00 -0.02 0.04 0.00 -0.01 0.02 6 6 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 0.00 -0.01 10 1 -0.02 0.01 0.01 0.04 -0.02 -0.02 0.02 -0.01 -0.01 11 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.00 -0.01 12 1 0.02 0.01 -0.01 0.04 0.02 -0.02 0.02 0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 16 1 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.05 0.00 -0.02 20 1 0.03 -0.28 0.65 -0.02 0.25 -0.57 -0.01 0.12 -0.26 21 1 -0.03 -0.28 -0.64 -0.02 -0.26 -0.58 -0.01 -0.12 -0.26 22 1 0.00 0.00 0.00 -0.35 0.00 0.08 0.77 0.00 -0.18 23 1 0.00 0.00 0.00 0.05 0.00 -0.22 -0.10 0.00 0.44 58 59 60 A A A Frequencies -- 2717.5461 2719.0026 2748.0697 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6532 4.6804 IR Inten -- 97.7351 1.3078 27.4009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 4 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 9 1 0.00 -0.01 0.03 0.00 0.02 -0.05 -0.04 0.16 -0.43 10 1 0.02 -0.01 -0.01 -0.03 0.02 0.02 -0.36 0.16 0.25 11 1 0.00 -0.01 -0.03 0.00 -0.02 -0.04 0.05 0.18 0.49 12 1 -0.02 -0.01 0.01 -0.03 -0.02 0.02 0.41 0.18 -0.28 13 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 14 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 15 1 -0.01 0.72 -0.03 -0.01 0.67 -0.03 0.00 0.04 0.00 16 1 0.01 0.68 0.03 -0.01 -0.71 -0.03 0.00 0.03 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.02 -0.04 0.00 -0.04 0.09 0.00 0.00 0.00 21 1 0.00 0.02 0.04 0.00 0.04 0.08 0.00 0.00 0.01 22 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7200 2765.9968 2778.6156 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6524 4.8300 4.9338 IR Inten -- 55.8772 93.7735 73.7375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.18 0.49 0.00 0.00 0.00 0.00 0.01 -0.02 10 1 0.41 -0.18 -0.28 0.00 0.00 0.00 -0.02 0.01 0.01 11 1 0.04 0.16 0.43 0.00 0.00 0.00 0.00 -0.01 -0.02 12 1 0.36 0.16 -0.25 0.00 0.00 0.00 -0.02 -0.01 0.01 13 1 0.00 0.02 0.03 0.05 0.42 0.56 0.05 0.42 0.56 14 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 15 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 16 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 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 -- 890.382141543.821391700.04216 X 0.99970 0.00000 0.02440 Y 0.00000 1.00000 0.00001 Z -0.02440 -0.00001 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05095 Rotational constants (GHZ): 2.02693 1.16901 1.06159 Zero-point vibrational energy 485018.1 (Joules/Mol) 115.92211 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.97 266.50 322.43 343.84 456.94 (Kelvin) 507.15 540.88 657.95 759.23 847.72 894.39 992.62 1084.57 1132.38 1201.14 1285.65 1312.63 1330.39 1373.52 1389.38 1390.11 1422.11 1438.99 1488.82 1510.30 1527.91 1536.33 1556.10 1563.24 1595.37 1604.58 1605.08 1646.59 1647.74 1663.27 1703.50 1719.22 1746.83 1750.11 1772.86 1775.77 1821.49 1827.00 1848.08 1857.00 1860.79 1861.56 1865.09 1887.79 1917.20 2512.22 3827.98 3836.66 3868.38 3878.48 3888.12 3892.41 3909.94 3912.03 3953.85 3954.79 3979.65 3997.80 Zero-point correction= 0.184734 (Hartree/Particle) Thermal correction to Energy= 0.193003 Thermal correction to Enthalpy= 0.193947 Thermal correction to Gibbs Free Energy= 0.151864 Sum of electronic and zero-point Energies= 0.070676 Sum of electronic and thermal Energies= 0.078946 Sum of electronic and thermal Enthalpies= 0.079890 Sum of electronic and thermal Free Energies= 0.037807 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.111 34.989 88.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.334 29.027 18.366 Vibration 1 0.604 1.948 3.426 Vibration 2 0.631 1.860 2.275 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.810 Vibration 5 0.704 1.640 1.322 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140404D-69 -69.852621 -160.841603 Total V=0 0.131455D+16 15.118779 34.812274 Vib (Bot) 0.348046D-83 -83.458363 -192.169983 Vib (Bot) 1 0.202230D+01 0.305846 0.704237 Vib (Bot) 2 0.108239D+01 0.034382 0.079168 Vib (Bot) 3 0.881127D+00 -0.054962 -0.126554 Vib (Bot) 4 0.820879D+00 -0.085721 -0.197379 Vib (Bot) 5 0.592756D+00 -0.227124 -0.522973 Vib (Bot) 6 0.522579D+00 -0.281848 -0.648979 Vib (Bot) 7 0.482315D+00 -0.316670 -0.729159 Vib (Bot) 8 0.372770D+00 -0.428559 -0.986794 Vib (Bot) 9 0.303726D+00 -0.517518 -1.191628 Vib (Bot) 10 0.256242D+00 -0.591350 -1.361633 Vib (V=0) 0.325864D+02 1.513036 3.483895 Vib (V=0) 1 0.258320D+01 0.412158 0.949028 Vib (V=0) 2 0.169229D+01 0.228475 0.526084 Vib (V=0) 3 0.151311D+01 0.179869 0.414165 Vib (V=0) 4 0.146117D+01 0.164700 0.379236 Vib (V=0) 5 0.127547D+01 0.105672 0.243318 Vib (V=0) 6 0.122325D+01 0.087515 0.201510 Vib (V=0) 7 0.119471D+01 0.077264 0.177907 Vib (V=0) 8 0.112366D+01 0.050637 0.116595 Vib (V=0) 9 0.108502D+01 0.035438 0.081599 Vib (V=0) 10 0.106184D+01 0.026058 0.060000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547221D+06 5.738163 13.212609 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020384 0.000015072 -0.000003111 2 6 -0.000000001 -0.000008654 0.000021725 3 6 0.000013252 -0.000011211 0.000009961 4 6 -0.000011770 -0.000011953 -0.000022510 5 6 0.000034134 -0.000037521 0.000021273 6 6 -0.000014880 0.000033881 -0.000038551 7 6 0.000003581 -0.000002288 -0.000025769 8 6 0.000007142 0.000010830 0.000027929 9 1 0.000002732 -0.000001859 -0.000007081 10 1 -0.000006639 0.000001267 -0.000009071 11 1 -0.000004632 0.000004969 -0.000001217 12 1 0.000003337 0.000004613 -0.000002670 13 1 -0.000001434 0.000001197 -0.000002422 14 1 -0.000006147 -0.000006279 -0.000002439 15 1 0.000001962 0.000002138 0.000007292 16 1 0.000001927 0.000009990 -0.000004766 17 8 0.000000387 0.000009443 -0.000014529 18 8 -0.000004055 0.000040291 0.000033383 19 6 0.000025395 -0.000063906 0.000010907 20 1 -0.000014054 -0.000003435 0.000011715 21 1 -0.000002761 -0.000002147 0.000009349 22 1 -0.000000099 0.000002473 -0.000014425 23 1 -0.000006993 0.000013089 -0.000004974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063906 RMS 0.000016709 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044277 RMS 0.000007384 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 --- 0.00222 0.00425 0.00589 0.01010 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05627 Eigenvalues --- 0.05808 0.06162 0.06203 0.06533 0.07038 Eigenvalues --- 0.07176 0.07191 0.07643 0.07919 0.08491 Eigenvalues --- 0.08999 0.09542 0.09741 0.09754 0.10039 Eigenvalues --- 0.14220 0.16118 0.18073 0.22178 0.23158 Eigenvalues --- 0.23589 0.24648 0.25109 0.25214 0.25389 Eigenvalues --- 0.25393 0.25539 0.25610 0.25892 0.26697 Eigenvalues --- 0.27423 0.28018 0.29398 0.30039 0.30076 Eigenvalues --- 0.30580 0.31559 0.33295 0.33946 0.34235 Eigenvalues --- 0.42126 0.46278 0.64211 Angle between quadratic step and forces= 64.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018038 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53480 0.00001 0.00000 0.00002 0.00002 2.53482 R2 2.86173 0.00001 0.00000 0.00002 0.00002 2.86175 R3 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R4 2.86171 0.00001 0.00000 0.00004 0.00004 2.86175 R5 2.03745 0.00001 0.00000 0.00002 0.00002 2.03747 R6 2.93535 0.00000 0.00000 -0.00006 -0.00006 2.93529 R7 2.93744 0.00002 0.00000 0.00008 0.00008 2.93752 R8 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09219 R9 2.93517 0.00003 0.00000 0.00012 0.00012 2.93529 R10 2.93760 -0.00001 0.00000 -0.00008 -0.00008 2.93752 R11 2.09215 0.00001 0.00000 0.00004 0.00004 2.09219 R12 2.94571 -0.00003 0.00000 -0.00016 -0.00016 2.94554 R13 2.72897 -0.00001 0.00000 -0.00005 -0.00005 2.72893 R14 2.09020 -0.00002 0.00000 -0.00005 -0.00005 2.09015 R15 2.72882 0.00002 0.00000 0.00011 0.00011 2.72893 R16 2.09015 -0.00001 0.00000 0.00000 0.00000 2.09015 R17 2.92253 0.00000 0.00000 0.00002 0.00002 2.92255 R18 2.08391 0.00000 0.00000 -0.00003 -0.00003 2.08388 R19 2.08714 0.00000 0.00000 -0.00002 -0.00002 2.08711 R20 2.08386 0.00000 0.00000 0.00002 0.00002 2.08388 R21 2.08707 0.00001 0.00000 0.00004 0.00004 2.08711 R22 2.72100 0.00001 0.00000 0.00012 0.00012 2.72112 R23 2.72132 -0.00004 0.00000 -0.00020 -0.00020 2.72112 R24 2.07530 -0.00001 0.00000 -0.00004 -0.00004 2.07526 R25 2.07682 0.00001 0.00000 0.00003 0.00003 2.07685 A1 2.00111 -0.00001 0.00000 -0.00003 -0.00003 2.00108 A2 2.20502 0.00000 0.00000 0.00003 0.00003 2.20505 A3 2.07705 0.00000 0.00000 0.00000 0.00000 2.07706 A4 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A5 2.20501 0.00000 0.00000 0.00003 0.00003 2.20505 A6 2.07708 0.00000 0.00000 -0.00003 -0.00003 2.07706 A7 1.90135 0.00001 0.00000 0.00002 0.00002 1.90137 A8 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A9 1.95863 0.00000 0.00000 -0.00003 -0.00003 1.95860 A10 1.85045 -0.00001 0.00000 -0.00004 -0.00004 1.85041 A11 1.92727 0.00000 0.00000 -0.00003 -0.00003 1.92724 A12 1.94962 0.00000 0.00000 0.00007 0.00007 1.94969 A13 1.90135 0.00000 0.00000 0.00003 0.00003 1.90137 A14 1.87227 0.00001 0.00000 0.00003 0.00003 1.87230 A15 1.95858 0.00000 0.00000 0.00003 0.00003 1.95860 A16 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A17 1.92727 0.00000 0.00000 -0.00003 -0.00003 1.92724 A18 1.94972 0.00000 0.00000 -0.00004 -0.00004 1.94969 A19 1.91427 0.00000 0.00000 -0.00005 -0.00005 1.91422 A20 1.94913 0.00001 0.00000 0.00003 0.00003 1.94916 A21 1.95562 0.00000 0.00000 -0.00007 -0.00007 1.95555 A22 1.83174 0.00000 0.00000 0.00009 0.00009 1.83183 A23 1.99406 0.00000 0.00000 0.00006 0.00006 1.99413 A24 1.81341 -0.00001 0.00000 -0.00005 -0.00005 1.81336 A25 1.91414 0.00001 0.00000 0.00009 0.00009 1.91422 A26 1.94917 0.00000 0.00000 -0.00001 -0.00001 1.94916 A27 1.95554 -0.00001 0.00000 0.00001 0.00001 1.95555 A28 1.83187 -0.00001 0.00000 -0.00004 -0.00004 1.83183 A29 1.99405 0.00000 0.00000 0.00007 0.00008 1.99413 A30 1.81351 0.00000 0.00000 -0.00015 -0.00015 1.81336 A31 1.91815 -0.00001 0.00000 -0.00004 -0.00004 1.91811 A32 1.92600 0.00000 0.00000 0.00004 0.00004 1.92603 A33 1.90651 0.00001 0.00000 0.00004 0.00004 1.90655 A34 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A35 1.92457 0.00000 0.00000 -0.00002 -0.00002 1.92455 A36 1.85322 0.00000 0.00000 0.00000 0.00000 1.85323 A37 1.91809 0.00000 0.00000 0.00002 0.00002 1.91811 A38 1.92596 0.00000 0.00000 0.00007 0.00007 1.92603 A39 1.90650 0.00000 0.00000 0.00005 0.00005 1.90655 A40 1.93438 -0.00001 0.00000 -0.00005 -0.00005 1.93433 A41 1.92459 0.00000 0.00000 -0.00004 -0.00004 1.92455 A42 1.85328 0.00000 0.00000 -0.00005 -0.00005 1.85323 A43 1.90013 0.00000 0.00000 0.00002 0.00002 1.90015 A44 1.90006 0.00001 0.00000 0.00009 0.00009 1.90015 A45 1.85475 -0.00001 0.00000 0.00003 0.00003 1.85478 A46 1.87271 0.00000 0.00000 -0.00006 -0.00006 1.87265 A47 1.91561 -0.00001 0.00000 -0.00024 -0.00024 1.91536 A48 1.87263 0.00000 0.00000 0.00002 0.00002 1.87265 A49 1.91524 0.00001 0.00000 0.00013 0.00013 1.91536 A50 2.02493 0.00001 0.00000 0.00012 0.00012 2.02505 D1 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D2 3.14142 0.00000 0.00000 0.00005 0.00005 3.14146 D3 -3.14130 0.00000 0.00000 -0.00016 -0.00016 -3.14146 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 -0.98952 0.00001 0.00000 0.00012 0.00012 -0.98939 D6 1.00623 0.00001 0.00000 0.00013 0.00013 1.00636 D7 -3.12920 0.00000 0.00000 0.00013 0.00013 -3.12907 D8 2.15198 0.00000 0.00000 0.00010 0.00010 2.15208 D9 -2.13546 0.00000 0.00000 0.00011 0.00011 -2.13535 D10 0.01229 0.00000 0.00000 0.00011 0.00011 0.01240 D11 0.98933 0.00000 0.00000 0.00007 0.00007 0.98939 D12 -1.00646 0.00000 0.00000 0.00010 0.00010 -1.00636 D13 3.12904 0.00000 0.00000 0.00003 0.00003 3.12907 D14 -2.15193 0.00000 0.00000 -0.00015 -0.00015 -2.15208 D15 2.13546 0.00000 0.00000 -0.00012 -0.00012 2.13535 D16 -0.01221 0.00000 0.00000 -0.00019 -0.00019 -0.01240 D17 -0.93854 0.00000 0.00000 0.00014 0.00014 -0.93841 D18 1.08462 0.00000 0.00000 0.00014 0.00014 1.08476 D19 3.11101 0.00000 0.00000 -0.00004 -0.00004 3.11097 D20 1.07142 0.00000 0.00000 0.00013 0.00013 1.07155 D21 3.09458 0.00000 0.00000 0.00013 0.00013 3.09471 D22 -1.16221 0.00000 0.00000 -0.00005 -0.00005 -1.16226 D23 -3.09701 0.00000 0.00000 0.00017 0.00017 -3.09684 D24 -1.07385 0.00000 0.00000 0.00017 0.00017 -1.07368 D25 0.95254 0.00000 0.00000 -0.00001 -0.00001 0.95253 D26 0.95544 0.00000 0.00000 0.00013 0.00013 0.95556 D27 3.09389 0.00000 0.00000 0.00010 0.00010 3.09398 D28 -1.15817 0.00000 0.00000 0.00015 0.00015 -1.15802 D29 -1.07424 0.00000 0.00000 0.00012 0.00012 -1.07412 D30 1.06421 0.00000 0.00000 0.00009 0.00009 1.06430 D31 3.09534 0.00000 0.00000 0.00014 0.00014 3.09548 D32 3.10867 0.00000 0.00000 0.00014 0.00014 3.10880 D33 -1.03607 0.00000 0.00000 0.00011 0.00011 -1.03596 D34 0.99506 0.00000 0.00000 0.00016 0.00016 0.99521 D35 0.93828 0.00000 0.00000 0.00012 0.00012 0.93841 D36 -1.08479 0.00000 0.00000 0.00003 0.00003 -1.08476 D37 -3.11109 0.00000 0.00000 0.00012 0.00012 -3.11097 D38 -1.07163 0.00000 0.00000 0.00008 0.00008 -1.07155 D39 -3.09470 -0.00001 0.00000 -0.00001 -0.00001 -3.09471 D40 1.16219 0.00000 0.00000 0.00007 0.00007 1.16226 D41 3.09669 0.00000 0.00000 0.00015 0.00015 3.09684 D42 1.07362 0.00000 0.00000 0.00006 0.00006 1.07368 D43 -0.95268 0.00000 0.00000 0.00015 0.00015 -0.95253 D44 -0.95565 0.00000 0.00000 0.00008 0.00008 -0.95556 D45 -3.09407 0.00000 0.00000 0.00009 0.00009 -3.09398 D46 1.15795 0.00000 0.00000 0.00008 0.00008 1.15803 D47 1.07400 0.00000 0.00000 0.00012 0.00012 1.07412 D48 -1.06443 0.00000 0.00000 0.00012 0.00012 -1.06430 D49 -3.09559 0.00000 0.00000 0.00012 0.00012 -3.09548 D50 -3.10885 0.00000 0.00000 0.00005 0.00005 -3.10880 D51 1.03591 0.00000 0.00000 0.00005 0.00005 1.03596 D52 -0.99526 0.00000 0.00000 0.00005 0.00005 -0.99521 D53 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D54 -2.09602 -0.00001 0.00000 -0.00021 -0.00021 -2.09623 D55 2.21226 0.00000 0.00000 -0.00005 -0.00005 2.21221 D56 2.09637 0.00001 0.00000 -0.00014 -0.00014 2.09623 D57 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D58 -1.97475 0.00001 0.00000 0.00001 0.00001 -1.97474 D59 -2.21210 0.00000 0.00000 -0.00011 -0.00011 -2.21221 D60 1.97487 -0.00001 0.00000 -0.00013 -0.00013 1.97474 D61 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D62 1.81274 0.00000 0.00000 0.00038 0.00038 1.81312 D63 -0.26012 0.00000 0.00000 0.00037 0.00037 -0.25975 D64 -2.35920 0.00000 0.00000 0.00028 0.00028 -2.35891 D65 -1.81296 -0.00001 0.00000 -0.00016 -0.00016 -1.81311 D66 0.25983 0.00000 0.00000 -0.00008 -0.00008 0.25975 D67 2.35899 0.00000 0.00000 -0.00008 -0.00008 2.35891 D68 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D69 2.13363 0.00000 0.00000 -0.00012 -0.00012 2.13351 D70 -2.10250 0.00000 0.00000 -0.00024 -0.00024 -2.10274 D71 -2.13331 0.00000 0.00000 -0.00019 -0.00019 -2.13351 D72 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D73 2.04718 0.00000 0.00000 -0.00024 -0.00024 2.04694 D74 2.10292 0.00000 0.00000 -0.00017 -0.00017 2.10274 D75 -2.04683 0.00000 0.00000 -0.00011 -0.00011 -2.04694 D76 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D77 0.42686 0.00000 0.00000 -0.00044 -0.00044 0.42642 D78 2.42585 0.00000 0.00000 -0.00042 -0.00042 2.42543 D79 -1.64297 0.00000 0.00000 -0.00048 -0.00048 -1.64345 D80 -0.42674 0.00000 0.00000 0.00032 0.00032 -0.42642 D81 -2.42579 0.00001 0.00000 0.00036 0.00036 -2.42543 D82 1.64333 -0.00001 0.00000 0.00012 0.00012 1.64345 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001054 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-3.277786D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5144 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5544 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1071 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5532 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,16) 1.1071 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5588 -DE/DX = 0.0 ! ! R13 R(5,17) 1.4441 -DE/DX = 0.0 ! ! R14 R(5,20) 1.1061 -DE/DX = 0.0 ! ! R15 R(6,18) 1.444 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1061 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5465 -DE/DX = 0.0 ! ! R18 R(7,11) 1.1028 -DE/DX = 0.0 ! ! R19 R(7,12) 1.1045 -DE/DX = 0.0 ! ! R20 R(8,9) 1.1027 -DE/DX = 0.0 ! ! R21 R(8,10) 1.1044 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4399 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4401 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(19,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6552 -DE/DX = 0.0 ! ! A2 A(2,1,13) 126.3385 -DE/DX = 0.0 ! ! A3 A(4,1,13) 119.0063 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6539 -DE/DX = 0.0 ! ! A5 A(1,2,14) 126.338 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.008 -DE/DX = 0.0 ! ! A7 A(2,3,6) 108.9392 -DE/DX = 0.0 ! ! A8 A(2,3,7) 107.275 -DE/DX = 0.0 ! ! A9 A(2,3,15) 112.2211 -DE/DX = 0.0 ! ! A10 A(6,3,7) 106.0228 -DE/DX = 0.0 ! ! A11 A(6,3,15) 110.4243 -DE/DX = 0.0 ! ! A12 A(7,3,15) 111.7049 -DE/DX = 0.0 ! ! A13 A(1,4,5) 108.9391 -DE/DX = 0.0 ! ! A14 A(1,4,8) 107.273 -DE/DX = 0.0 ! ! A15 A(1,4,16) 112.2181 -DE/DX = 0.0 ! ! A16 A(5,4,8) 106.0216 -DE/DX = 0.0 ! ! A17 A(5,4,16) 110.4246 -DE/DX = 0.0 ! ! A18 A(8,4,16) 111.7109 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.6799 -DE/DX = 0.0 ! ! A20 A(4,5,17) 111.677 -DE/DX = 0.0 ! ! A21 A(4,5,20) 112.0489 -DE/DX = 0.0 ! ! A22 A(6,5,17) 104.9511 -DE/DX = 0.0 ! ! A23 A(6,5,20) 114.2514 -DE/DX = 0.0 ! ! A24 A(17,5,20) 103.9009 -DE/DX = 0.0 ! ! A25 A(3,6,5) 109.672 -DE/DX = 0.0 ! ! A26 A(3,6,18) 111.6789 -DE/DX = 0.0 ! ! A27 A(3,6,21) 112.0442 -DE/DX = 0.0 ! ! A28 A(5,6,18) 104.9583 -DE/DX = 0.0 ! ! A29 A(5,6,21) 114.2508 -DE/DX = 0.0 ! ! A30 A(18,6,21) 103.9066 -DE/DX = 0.0 ! ! A31 A(3,7,8) 109.9022 -DE/DX = 0.0 ! ! A32 A(3,7,11) 110.3516 -DE/DX = 0.0 ! ! A33 A(3,7,12) 109.2349 -DE/DX = 0.0 ! ! A34 A(8,7,11) 110.8299 -DE/DX = 0.0 ! ! A35 A(8,7,12) 110.2695 -DE/DX = 0.0 ! ! A36 A(11,7,12) 106.1819 -DE/DX = 0.0 ! ! A37 A(4,8,7) 109.8987 -DE/DX = 0.0 ! ! A38 A(4,8,9) 110.3495 -DE/DX = 0.0 ! ! A39 A(4,8,10) 109.2344 -DE/DX = 0.0 ! ! A40 A(7,8,9) 110.8317 -DE/DX = 0.0 ! ! A41 A(7,8,10) 110.2708 -DE/DX = 0.0 ! ! A42 A(9,8,10) 106.1851 -DE/DX = 0.0 ! ! A43 A(5,17,19) 108.8694 -DE/DX = 0.0 ! ! A44 A(6,18,19) 108.8655 -DE/DX = 0.0 ! ! A45 A(17,19,18) 106.2695 -DE/DX = 0.0 ! ! A46 A(17,19,22) 107.2985 -DE/DX = 0.0 ! ! A47 A(17,19,23) 109.7563 -DE/DX = 0.0 ! ! A48 A(18,19,22) 107.2936 -DE/DX = 0.0 ! ! A49 A(18,19,23) 109.7349 -DE/DX = 0.0 ! ! A50 A(22,19,23) 116.0199 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0108 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.9899 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -179.9833 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) -0.0042 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -56.6951 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 57.6527 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) -179.2901 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) 123.2994 -DE/DX = 0.0 ! ! D9 D(13,1,4,8) -122.3527 -DE/DX = 0.0 ! ! D10 D(13,1,4,16) 0.7044 -DE/DX = 0.0 ! ! D11 D(1,2,3,6) 56.6842 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -57.6662 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 179.2809 -DE/DX = 0.0 ! ! D14 D(14,2,3,6) -123.2966 -DE/DX = 0.0 ! ! D15 D(14,2,3,7) 122.353 -DE/DX = 0.0 ! ! D16 D(14,2,3,15) -0.6998 -DE/DX = 0.0 ! ! D17 D(2,3,6,5) -53.7746 -DE/DX = 0.0 ! ! D18 D(2,3,6,18) 62.144 -DE/DX = 0.0 ! ! D19 D(2,3,6,21) 178.2478 -DE/DX = 0.0 ! ! D20 D(7,3,6,5) 61.3879 -DE/DX = 0.0 ! ! D21 D(7,3,6,18) 177.3065 -DE/DX = 0.0 ! ! D22 D(7,3,6,21) -66.5897 -DE/DX = 0.0 ! ! D23 D(15,3,6,5) -177.4459 -DE/DX = 0.0 ! ! D24 D(15,3,6,18) -61.5273 -DE/DX = 0.0 ! ! D25 D(15,3,6,21) 54.5766 -DE/DX = 0.0 ! ! D26 D(2,3,7,8) 54.7426 -DE/DX = 0.0 ! ! D27 D(2,3,7,11) 177.2666 -DE/DX = 0.0 ! ! D28 D(2,3,7,12) -66.3584 -DE/DX = 0.0 ! ! D29 D(6,3,7,8) -61.5493 -DE/DX = 0.0 ! ! D30 D(6,3,7,11) 60.9748 -DE/DX = 0.0 ! ! D31 D(6,3,7,12) 177.3497 -DE/DX = 0.0 ! ! D32 D(15,3,7,8) 178.1135 -DE/DX = 0.0 ! ! D33 D(15,3,7,11) -59.3625 -DE/DX = 0.0 ! ! D34 D(15,3,7,12) 57.0125 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 53.7596 -DE/DX = 0.0 ! ! D36 D(1,4,5,17) -62.1538 -DE/DX = 0.0 ! ! D37 D(1,4,5,20) -178.2522 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -61.3998 -DE/DX = 0.0 ! ! D39 D(8,4,5,17) -177.3132 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) 66.5884 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 177.4272 -DE/DX = 0.0 ! ! D42 D(16,4,5,17) 61.5138 -DE/DX = 0.0 ! ! D43 D(16,4,5,20) -54.5846 -DE/DX = 0.0 ! ! D44 D(1,4,8,7) -54.7547 -DE/DX = 0.0 ! ! D45 D(1,4,8,9) -177.2772 -DE/DX = 0.0 ! ! D46 D(1,4,8,10) 66.3454 -DE/DX = 0.0 ! ! D47 D(5,4,8,7) 61.5355 -DE/DX = 0.0 ! ! D48 D(5,4,8,9) -60.9871 -DE/DX = 0.0 ! ! D49 D(5,4,8,10) -177.3645 -DE/DX = 0.0 ! ! D50 D(16,4,8,7) -178.1243 -DE/DX = 0.0 ! ! D51 D(16,4,8,9) 59.3532 -DE/DX = 0.0 ! ! D52 D(16,4,8,10) -57.0242 -DE/DX = 0.0 ! ! D53 D(4,5,6,3) 0.0111 -DE/DX = 0.0 ! ! D54 D(4,5,6,18) -120.0932 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 126.753 -DE/DX = 0.0 ! ! D56 D(17,5,6,3) 120.113 -DE/DX = 0.0 ! ! D57 D(17,5,6,18) 0.0088 -DE/DX = 0.0 ! ! D58 D(17,5,6,21) -113.1451 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) -126.744 -DE/DX = 0.0 ! ! D60 D(20,5,6,18) 113.1517 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) -0.0021 -DE/DX = 0.0 ! ! D62 D(4,5,17,19) 103.8622 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -14.9037 -DE/DX = 0.0 ! ! D64 D(20,5,17,19) -135.1719 -DE/DX = 0.0 ! ! D65 D(3,6,18,19) -103.8749 -DE/DX = 0.0 ! ! D66 D(5,6,18,19) 14.887 -DE/DX = 0.0 ! ! D67 D(21,6,18,19) 135.1603 -DE/DX = 0.0 ! ! D68 D(3,7,8,4) 0.0108 -DE/DX = 0.0 ! ! D69 D(3,7,8,9) 122.2477 -DE/DX = 0.0 ! ! D70 D(3,7,8,10) -120.4646 -DE/DX = 0.0 ! ! D71 D(11,7,8,4) -122.2299 -DE/DX = 0.0 ! ! D72 D(11,7,8,9) 0.0071 -DE/DX = 0.0 ! ! D73 D(11,7,8,10) 117.2947 -DE/DX = 0.0 ! ! D74 D(12,7,8,4) 120.4883 -DE/DX = 0.0 ! ! D75 D(12,7,8,9) -117.2748 -DE/DX = 0.0 ! ! D76 D(12,7,8,10) 0.0129 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 24.4572 -DE/DX = 0.0 ! ! D78 D(5,17,19,22) 138.991 -DE/DX = 0.0 ! ! D79 D(5,17,19,23) -94.1351 -DE/DX = 0.0 ! ! D80 D(6,18,19,17) -24.4504 -DE/DX = 0.0 ! ! D81 D(6,18,19,22) -138.9875 -DE/DX = 0.0 ! ! D82 D(6,18,19,23) 94.1559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RPM6|ZDO|C9H12O2|WLT113|15-Feb-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||WL T_exercise 2_endo product_opt||0,1|C,-1.9851590652,0.6070221543,1.0184 503068|C,-1.971522339,-0.7342498661,1.0117428552|C,-0.7563030796,-1.35 03209069,0.350714446|C,-0.7829117535,1.2542873431,0.3635150217|C,0.507 431609,0.7410365929,1.0592852563|C,0.5233593268,-0.8176656532,1.051820 0774|C,-0.7018814604,-0.8134789173,-1.1070502995|C,-0.7178409052,0.732 9566316,-1.0995225074|H,0.1715311434,1.1368090318,-1.6113184769|H,-1.5 924674935,1.1093176634,-1.6591172621|H,0.1956791401,-1.1938666996,-1.6 225721831|H,-1.5685192583,-1.2023314921,-1.6705877285|H,-2.7543355847, 1.2360322592,1.4370108615|H,-2.7276743505,-1.3829078068,1.4239678549|H 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 14:30:36 2017.