Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8744. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\product_m in_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.64974 0.67232 1.46472 C 0.64901 -0.66903 1.46654 C 0.76481 -1.30266 0.09602 C 2.078 -0.77515 -0.54725 C 2.07884 0.7714 -0.54935 C 0.76623 1.30209 0.09247 H 0.74747 -2.40865 0.14328 H 0.57524 -1.3067 2.33281 H 0.57666 1.31243 2.32925 H 2.94232 -1.15746 0.02424 H 2.18841 -1.16872 -1.57145 H 2.94358 1.15431 0.02112 H 2.1897 1.16207 -1.5746 H 0.75009 2.40822 0.13672 C -2.28536 0.0017 0.34262 C -0.39107 -0.78019 -0.80046 C -0.39022 0.77844 -0.80257 H -2.06478 0.00303 1.41998 H -0.37287 -1.23579 -1.80823 H -0.37155 1.23128 -1.81158 H -3.34943 0.00191 0.06807 O -1.68264 1.1529 -0.27852 O -1.6839 -1.15183 -0.27542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,6) 1.5143 estimate D2E/DX2 ! ! R3 R(1,9) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5545 estimate D2E/DX2 ! ! R7 R(3,7) 1.1071 estimate D2E/DX2 ! ! R8 R(3,16) 1.5533 estimate D2E/DX2 ! ! R9 R(4,5) 1.5466 estimate D2E/DX2 ! ! R10 R(4,10) 1.1045 estimate D2E/DX2 ! ! R11 R(4,11) 1.1028 estimate D2E/DX2 ! ! R12 R(5,6) 1.5545 estimate D2E/DX2 ! ! R13 R(5,12) 1.1045 estimate D2E/DX2 ! ! R14 R(5,13) 1.1028 estimate D2E/DX2 ! ! R15 R(6,14) 1.1071 estimate D2E/DX2 ! ! R16 R(6,17) 1.5533 estimate D2E/DX2 ! ! R17 R(15,18) 1.0997 estimate D2E/DX2 ! ! R18 R(15,21) 1.0989 estimate D2E/DX2 ! ! R19 R(15,22) 1.4403 estimate D2E/DX2 ! ! R20 R(15,23) 1.4403 estimate D2E/DX2 ! ! R21 R(16,17) 1.5586 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,23) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,22) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6543 estimate D2E/DX2 ! ! A2 A(2,1,9) 126.3389 estimate D2E/DX2 ! ! A3 A(6,1,9) 119.0068 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6545 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3387 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0068 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2847 estimate D2E/DX2 ! ! A8 A(2,3,7) 112.2195 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.9468 estimate D2E/DX2 ! ! A10 A(4,3,7) 111.7087 estimate D2E/DX2 ! ! A11 A(4,3,16) 106.001 estimate D2E/DX2 ! ! A12 A(7,3,16) 110.4258 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.899 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.2387 estimate D2E/DX2 ! ! A15 A(3,4,11) 110.3528 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.2691 estimate D2E/DX2 ! ! A17 A(5,4,11) 110.829 estimate D2E/DX2 ! ! A18 A(10,4,11) 106.1816 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.8991 estimate D2E/DX2 ! ! A20 A(4,5,12) 110.269 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.8291 estimate D2E/DX2 ! ! A22 A(6,5,12) 109.2386 estimate D2E/DX2 ! ! A23 A(6,5,13) 110.3528 estimate D2E/DX2 ! ! A24 A(12,5,13) 106.1816 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.2844 estimate D2E/DX2 ! ! A26 A(1,6,14) 112.2197 estimate D2E/DX2 ! ! A27 A(1,6,17) 108.9465 estimate D2E/DX2 ! ! A28 A(5,6,14) 111.7086 estimate D2E/DX2 ! ! A29 A(5,6,17) 106.0015 estimate D2E/DX2 ! ! A30 A(14,6,17) 110.4258 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0389 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.7305 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.7305 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.2961 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.296 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.281 estimate D2E/DX2 ! ! A37 A(3,16,17) 109.6786 estimate D2E/DX2 ! ! A38 A(3,16,19) 112.0269 estimate D2E/DX2 ! ! A39 A(3,16,23) 111.7043 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2455 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.972 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.8858 estimate D2E/DX2 ! ! A43 A(6,17,16) 109.6788 estimate D2E/DX2 ! ! A44 A(6,17,20) 112.0269 estimate D2E/DX2 ! ! A45 A(6,17,22) 111.704 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2454 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.972 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.886 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8916 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.8915 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9913 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 179.9911 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.6537 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 179.2832 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 56.6803 estimate D2E/DX2 ! ! D8 D(9,1,6,5) 122.3545 estimate D2E/DX2 ! ! D9 D(9,1,6,14) -0.7086 estimate D2E/DX2 ! ! D10 D(9,1,6,17) -123.3115 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.6535 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -179.2832 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -56.6803 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.3545 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 0.7088 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 123.3117 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7423 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 66.3586 estimate D2E/DX2 ! ! D19 D(2,3,4,11) -177.2639 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -178.1202 estimate D2E/DX2 ! ! D21 D(7,3,4,10) -57.0193 estimate D2E/DX2 ! ! D22 D(7,3,4,11) 59.3582 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 61.5523 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -177.3469 estimate D2E/DX2 ! ! D25 D(16,3,4,11) -60.9693 estimate D2E/DX2 ! ! D26 D(2,3,16,17) 53.7597 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -178.2778 estimate D2E/DX2 ! ! D28 D(2,3,16,23) -62.1947 estimate D2E/DX2 ! ! D29 D(4,3,16,17) -61.4064 estimate D2E/DX2 ! ! D30 D(4,3,16,19) 66.5561 estimate D2E/DX2 ! ! D31 D(4,3,16,23) -177.3609 estimate D2E/DX2 ! ! D32 D(7,3,16,17) 177.4352 estimate D2E/DX2 ! ! D33 D(7,3,16,19) -54.6023 estimate D2E/DX2 ! ! D34 D(7,3,16,23) 61.4807 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0006 estimate D2E/DX2 ! ! D36 D(3,4,5,12) 120.4791 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -122.2402 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.4805 estimate D2E/DX2 ! ! D39 D(10,4,5,12) -0.0007 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 117.2799 estimate D2E/DX2 ! ! D41 D(11,4,5,6) 122.2388 estimate D2E/DX2 ! ! D42 D(11,4,5,12) -117.2814 estimate D2E/DX2 ! ! D43 D(11,4,5,13) -0.0008 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7433 estimate D2E/DX2 ! ! D45 D(4,5,6,14) 178.1211 estimate D2E/DX2 ! ! D46 D(4,5,6,17) -61.551 estimate D2E/DX2 ! ! D47 D(12,5,6,1) -66.3575 estimate D2E/DX2 ! ! D48 D(12,5,6,14) 57.0204 estimate D2E/DX2 ! ! D49 D(12,5,6,17) 177.3482 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 177.2651 estimate D2E/DX2 ! ! D51 D(13,5,6,14) -59.3571 estimate D2E/DX2 ! ! D52 D(13,5,6,17) 60.9707 estimate D2E/DX2 ! ! D53 D(1,6,17,16) -53.7607 estimate D2E/DX2 ! ! D54 D(1,6,17,20) 178.2767 estimate D2E/DX2 ! ! D55 D(1,6,17,22) 62.1937 estimate D2E/DX2 ! ! D56 D(5,6,17,16) 61.4052 estimate D2E/DX2 ! ! D57 D(5,6,17,20) -66.5574 estimate D2E/DX2 ! ! D58 D(5,6,17,22) 177.3596 estimate D2E/DX2 ! ! D59 D(14,6,17,16) -177.4361 estimate D2E/DX2 ! ! D60 D(14,6,17,20) 54.6013 estimate D2E/DX2 ! ! D61 D(14,6,17,22) -61.4817 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 94.3156 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -138.8053 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -24.2643 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -94.315 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 138.8059 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 24.2649 estimate D2E/DX2 ! ! D68 D(3,16,17,6) 0.0006 estimate D2E/DX2 ! ! D69 D(3,16,17,20) 126.7206 estimate D2E/DX2 ! ! D70 D(3,16,17,22) -120.1445 estimate D2E/DX2 ! ! D71 D(19,16,17,6) -126.7193 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0007 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.1356 estimate D2E/DX2 ! ! D74 D(23,16,17,6) 120.146 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.134 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.0009 estimate D2E/DX2 ! ! D77 D(3,16,23,15) 104.0066 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -14.7846 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -135.0486 estimate D2E/DX2 ! ! D80 D(6,17,22,15) -104.0082 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 14.7832 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 135.0472 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649742 0.672322 1.464719 2 6 0 0.649011 -0.669031 1.466543 3 6 0 0.764812 -1.302659 0.096019 4 6 0 2.077998 -0.775150 -0.547250 5 6 0 2.078844 0.771399 -0.549346 6 6 0 0.766231 1.302089 0.092474 7 1 0 0.747466 -2.408650 0.143277 8 1 0 0.575238 -1.306701 2.332812 9 1 0 0.576663 1.312429 2.329248 10 1 0 2.942320 -1.157464 0.024237 11 1 0 2.188409 -1.168716 -1.571445 12 1 0 2.943577 1.154313 0.021115 13 1 0 2.189698 1.162067 -1.574601 14 1 0 0.750091 2.408223 0.136717 15 6 0 -2.285364 0.001697 0.342619 16 6 0 -0.391067 -0.780187 -0.800460 17 6 0 -0.390223 0.778435 -0.802573 18 1 0 -2.064780 0.003028 1.419983 19 1 0 -0.372869 -1.235791 -1.808234 20 1 0 -0.371546 1.231284 -1.811579 21 1 0 -3.349426 0.001906 0.068070 22 8 0 -1.682642 1.152904 -0.278523 23 8 0 -1.683897 -1.151834 -0.275419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341354 0.000000 3 C 2.405646 1.514342 0.000000 4 C 2.860614 2.471564 1.554515 0.000000 5 C 2.471560 2.860606 2.538679 1.546551 0.000000 6 C 1.514342 2.405643 2.604751 2.538681 1.554515 7 H 3.353826 2.187922 1.107136 2.217085 3.516391 8 H 2.162329 1.078187 2.244816 3.291746 3.858259 9 H 1.078187 2.162332 3.444038 3.858268 3.291742 10 H 3.267877 2.752831 2.183524 1.104452 2.189772 11 H 3.869782 3.442209 2.196589 1.102751 2.195618 12 H 2.752814 3.267855 3.284713 2.189770 1.104451 13 H 3.442206 3.869779 3.300931 2.195618 1.102750 14 H 2.187924 3.353826 3.711134 3.516392 2.217084 15 C 3.213051 3.213042 3.326519 4.520430 4.520437 16 C 2.885152 2.496682 1.553289 2.482020 2.927616 17 C 2.496678 2.885143 2.544116 2.927615 2.482028 18 H 2.796173 2.796157 3.385896 4.651685 4.651695 19 H 3.924137 3.477013 2.219227 2.794462 3.409473 20 H 3.477010 3.924133 3.369140 3.409483 2.794483 21 H 4.288756 4.288751 4.316205 5.517188 5.517195 22 O 2.951248 3.435303 3.487134 4.234622 3.790471 23 O 3.435331 2.951269 2.481308 3.790467 4.234629 6 7 8 9 10 6 C 0.000000 7 H 3.711134 0.000000 8 H 3.444035 2.457238 0.000000 9 H 2.244816 4.319036 2.619133 0.000000 10 H 3.284725 2.529233 3.309814 4.124291 0.000000 11 H 3.300923 2.560083 4.226652 4.895836 1.764854 12 H 2.183521 4.187187 4.124265 3.309798 2.311779 13 H 2.196589 4.216771 4.895832 4.226645 2.915981 14 H 1.107136 4.816878 4.319035 2.457241 4.187200 15 C 3.326533 3.879119 3.722340 3.722353 5.364112 16 C 2.544119 2.199725 3.320897 3.887237 3.454552 17 C 1.553290 3.513756 3.887229 3.320892 3.941721 18 H 3.385921 3.918532 3.085181 3.085209 5.325965 19 H 3.369136 2.537547 4.248788 4.951141 3.788742 20 H 2.219227 4.280510 4.951136 4.248780 4.478621 21 H 4.316214 4.754047 4.716407 4.716415 6.397822 22 O 2.481305 4.332206 4.238720 3.454038 5.178778 23 O 3.487149 2.768830 3.454062 4.238751 4.635915 11 12 13 14 15 11 H 0.000000 12 H 2.915989 0.000000 13 H 2.330785 1.764852 0.000000 14 H 4.216760 2.529236 2.560075 0.000000 15 C 5.004813 5.364113 5.004835 3.879143 0.000000 16 C 2.720123 3.941716 3.321444 3.513759 2.346558 17 C 3.321431 3.454558 2.720146 2.199725 2.346560 18 H 5.330220 5.325967 5.330243 3.918575 1.099715 19 H 2.573075 4.478608 3.517251 4.280504 3.132919 20 H 3.517248 3.788764 2.573115 2.537541 3.132914 21 H 5.892876 6.397823 5.892897 4.754063 1.098911 22 O 4.695381 4.635913 4.083494 2.768834 1.440267 23 O 4.083469 5.178780 4.695397 4.332223 1.440266 16 17 18 19 20 16 C 0.000000 17 C 1.558624 0.000000 18 H 2.888790 2.888798 0.000000 19 H 1.106126 2.251391 3.849496 0.000000 20 H 2.251390 1.106126 3.849500 2.467078 0.000000 21 H 3.180865 3.180864 1.864936 3.729920 3.729909 22 O 2.382735 1.444023 2.086424 3.124322 2.018756 23 O 1.444022 2.382734 2.086424 2.018753 3.124309 21 22 23 21 H 0.000000 22 O 2.055016 0.000000 23 O 2.055015 2.304740 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 -0.602239 -0.670707 1.470024 2 6 0 -0.602231 0.670648 1.470048 3 6 0 -0.724329 1.302374 0.099193 4 6 0 -2.040009 0.773294 -0.537659 5 6 0 -2.040021 -0.773257 -0.537680 6 6 0 -0.724344 -1.302377 0.099143 7 1 0 -0.707381 2.408436 0.144893 8 1 0 -0.525044 1.309519 2.335134 9 1 0 -0.525057 -1.309614 2.335084 10 1 0 -2.902049 1.155908 0.037065 11 1 0 -2.155082 1.165426 -1.561891 12 1 0 -2.902059 -1.155871 0.037045 13 1 0 -2.155114 -1.165360 -1.561919 14 1 0 -0.707409 -2.408442 0.144796 15 6 0 2.327600 -0.000005 0.334287 16 6 0 0.427930 0.779323 -0.801599 17 6 0 0.427926 -0.779301 -0.801620 18 1 0 2.111698 -0.000010 1.412600 19 1 0 0.405107 1.233564 -1.809893 20 1 0 0.405114 -1.233513 -1.809928 21 1 0 3.390459 -0.000009 0.055119 22 8 0 1.722813 -1.152369 -0.282689 23 8 0 1.722826 1.152371 -0.282677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267817 1.1684550 1.0610863 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 387.9848818577 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) = -0.114056156965 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9970 ********************************************************************** 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 -- -1.16086 -1.10565 -1.04402 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63753 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55832 -0.53880 -0.51918 -0.51494 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47211 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41847 -0.41592 -0.38060 -0.37889 -0.35036 Alpha virt. eigenvalues -- 0.03704 0.06153 0.08177 0.11361 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14838 Alpha virt. eigenvalues -- 0.15503 0.16503 0.17157 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20016 0.20334 0.20884 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22707 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159076 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159079 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122493 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271162 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122493 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858974 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854599 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854599 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858613 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858613 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773265 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899098 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899097 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883919 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862716 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862717 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865758 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483948 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483946 Mulliken charges: 1 1 C -0.159076 2 C -0.159079 3 C -0.122493 4 C -0.271162 5 C -0.271162 6 C -0.122493 7 H 0.141026 8 H 0.145401 9 H 0.145401 10 H 0.141387 11 H 0.132150 12 H 0.141387 13 H 0.132150 14 H 0.141026 15 C 0.226735 16 C 0.100902 17 C 0.100903 18 H 0.116081 19 H 0.137284 20 H 0.137283 21 H 0.134242 22 O -0.483948 23 O -0.483946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013675 2 C -0.013678 3 C 0.018534 4 C 0.002375 5 C 0.002375 6 C 0.018533 15 C 0.477058 16 C 0.238186 17 C 0.238186 22 O -0.483948 23 O -0.483946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2723 Y= 0.0000 Z= -0.0441 Tot= 2.2727 N-N= 3.879848818577D+02 E-N=-6.995720771307D+02 KE=-3.767433749540D+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 -0.000018368 0.000007846 -0.000003535 2 6 -0.000018159 -0.000007614 -0.000002935 3 6 -0.000015094 -0.000001699 -0.000010528 4 6 0.000000463 -0.000001626 0.000023759 5 6 0.000000009 0.000001521 0.000023265 6 6 -0.000015277 0.000001174 -0.000009857 7 1 -0.000000654 0.000000523 -0.000000639 8 1 -0.000001988 0.000000708 -0.000002612 9 1 -0.000001898 -0.000001012 -0.000002675 10 1 -0.000003726 0.000000769 0.000001840 11 1 0.000001131 0.000000848 0.000005466 12 1 -0.000003259 -0.000000494 0.000002077 13 1 0.000001017 -0.000000783 0.000004973 14 1 -0.000000775 -0.000000633 -0.000000522 15 6 0.000058336 0.000000088 0.000044312 16 6 -0.000032599 -0.000007657 -0.000037731 17 6 -0.000032492 0.000007999 -0.000037876 18 1 -0.000053834 -0.000000393 -0.000373558 19 1 0.000004194 0.000003661 -0.000000940 20 1 0.000004127 -0.000003659 -0.000000932 21 1 0.000385692 -0.000000042 0.000097656 22 8 -0.000128526 -0.000217680 0.000140566 23 8 -0.000128318 0.000218155 0.000140424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385692 RMS 0.000083529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397859 RMS 0.000058130 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04479 0.04522 0.04906 0.04911 Eigenvalues --- 0.04916 0.05036 0.05513 0.06867 0.07305 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10229 Eigenvalues --- 0.11379 0.11857 0.12319 0.16000 0.16000 Eigenvalues --- 0.16730 0.18437 0.20530 0.23541 0.24177 Eigenvalues --- 0.25528 0.25753 0.27097 0.27424 0.28076 Eigenvalues --- 0.30089 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33803 0.35841 0.36013 0.36214 0.36214 Eigenvalues --- 0.38976 0.39093 0.50961 RFO step: Lambda=-2.51721694D-06 EMin= 3.63876748D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00137255 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53479 -0.00001 0.00000 0.00003 0.00003 2.53483 R2 2.86169 -0.00001 0.00000 0.00001 0.00001 2.86170 R3 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R4 2.86169 -0.00001 0.00000 0.00000 0.00000 2.86170 R5 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R6 2.93761 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R7 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R8 2.93529 -0.00002 0.00000 -0.00007 -0.00007 2.93522 R9 2.92256 0.00002 0.00000 -0.00005 -0.00005 2.92250 R10 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08710 R11 2.08390 -0.00001 0.00000 -0.00002 -0.00002 2.08388 R12 2.93761 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R13 2.08711 0.00000 0.00000 0.00000 0.00000 2.08710 R14 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 R15 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R16 2.93529 -0.00002 0.00000 -0.00007 -0.00007 2.93522 R17 2.07816 -0.00038 0.00000 -0.00112 -0.00112 2.07704 R18 2.07664 -0.00040 0.00000 -0.00118 -0.00118 2.07546 R19 2.72171 -0.00026 0.00000 -0.00080 -0.00080 2.72091 R20 2.72171 -0.00026 0.00000 -0.00080 -0.00080 2.72091 R21 2.94537 -0.00006 0.00000 0.00008 0.00008 2.94545 R22 2.09028 0.00000 0.00000 0.00000 0.00000 2.09027 R23 2.72881 -0.00007 0.00000 -0.00012 -0.00012 2.72869 R24 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 R25 2.72881 -0.00007 0.00000 -0.00012 -0.00012 2.72869 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00109 A2 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A3 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A4 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A5 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A6 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A7 1.87247 0.00000 0.00000 -0.00003 -0.00003 1.87244 A8 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A9 1.90148 -0.00002 0.00000 -0.00031 -0.00031 1.90117 A10 1.94968 0.00001 0.00000 0.00001 0.00001 1.94970 A11 1.85007 0.00002 0.00000 0.00037 0.00037 1.85043 A12 1.92729 0.00001 0.00000 -0.00001 -0.00001 1.92728 A13 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A14 1.90657 0.00000 0.00000 -0.00005 -0.00005 1.90653 A15 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A16 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A17 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A18 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A19 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A20 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A21 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A22 1.90657 0.00000 0.00000 -0.00005 -0.00005 1.90653 A23 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A24 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A25 1.87247 0.00000 0.00000 -0.00003 -0.00003 1.87244 A26 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A27 1.90148 -0.00002 0.00000 -0.00031 -0.00031 1.90117 A28 1.94968 0.00001 0.00000 0.00001 0.00001 1.94970 A29 1.85008 0.00002 0.00000 0.00036 0.00036 1.85044 A30 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A31 2.02526 0.00001 0.00000 0.00009 0.00009 2.02535 A32 1.91516 -0.00002 0.00000 0.00004 0.00005 1.91520 A33 1.91516 -0.00002 0.00000 0.00005 0.00005 1.91521 A34 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87251 A35 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87251 A36 1.85495 0.00014 0.00000 0.00014 0.00014 1.85510 A37 1.91425 0.00001 0.00000 0.00000 0.00000 1.91425 A38 1.95524 0.00002 0.00000 0.00038 0.00038 1.95562 A39 1.94961 -0.00005 0.00000 -0.00082 -0.00082 1.94879 A40 1.99396 -0.00001 0.00000 0.00020 0.00020 1.99416 A41 1.83211 -0.00002 0.00000 -0.00020 -0.00020 1.83190 A42 1.81315 0.00004 0.00000 0.00038 0.00038 1.81353 A43 1.91426 0.00001 0.00000 -0.00001 -0.00001 1.91425 A44 1.95524 0.00002 0.00000 0.00038 0.00038 1.95562 A45 1.94960 -0.00005 0.00000 -0.00082 -0.00082 1.94878 A46 1.99396 -0.00001 0.00000 0.00020 0.00020 1.99416 A47 1.83211 -0.00002 0.00000 -0.00020 -0.00020 1.83190 A48 1.81315 0.00004 0.00000 0.00037 0.00037 1.81353 A49 1.90052 -0.00006 0.00000 -0.00037 -0.00037 1.90014 A50 1.90052 -0.00006 0.00000 -0.00037 -0.00037 1.90014 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14144 0.00000 0.00000 0.00005 0.00005 -3.14139 D3 3.14144 0.00000 0.00000 -0.00005 -0.00005 3.14139 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00625 -0.00001 0.00000 0.00000 0.00000 -1.00625 D6 3.12908 -0.00001 0.00000 0.00001 0.00001 3.12909 D7 0.98926 0.00000 0.00000 0.00025 0.00025 0.98951 D8 2.13549 0.00000 0.00000 0.00004 0.00004 2.13553 D9 -0.01237 -0.00001 0.00000 0.00005 0.00005 -0.01231 D10 -2.15219 0.00001 0.00000 0.00030 0.00030 -2.15189 D11 1.00624 0.00001 0.00000 0.00001 0.00001 1.00625 D12 -3.12908 0.00001 0.00000 -0.00001 -0.00001 -3.12909 D13 -0.98926 0.00000 0.00000 -0.00025 -0.00025 -0.98951 D14 -2.13549 0.00000 0.00000 -0.00004 -0.00004 -2.13553 D15 0.01237 0.00001 0.00000 -0.00006 -0.00006 0.01231 D16 2.15220 -0.00001 0.00000 -0.00030 -0.00030 2.15190 D17 -0.95543 0.00000 0.00000 -0.00002 -0.00002 -0.95546 D18 1.15818 0.00000 0.00000 -0.00007 -0.00007 1.15811 D19 -3.09384 0.00000 0.00000 -0.00008 -0.00008 -3.09392 D20 -3.10878 0.00000 0.00000 0.00000 0.00000 -3.10878 D21 -0.99518 0.00000 0.00000 -0.00004 -0.00004 -0.99521 D22 1.03600 0.00001 0.00000 -0.00005 -0.00005 1.03594 D23 1.07429 -0.00002 0.00000 -0.00022 -0.00022 1.07407 D24 -3.09529 -0.00002 0.00000 -0.00026 -0.00026 -3.09555 D25 -1.06412 -0.00002 0.00000 -0.00027 -0.00027 -1.06439 D26 0.93828 0.00001 0.00000 0.00023 0.00023 0.93852 D27 -3.11153 0.00002 0.00000 0.00079 0.00079 -3.11075 D28 -1.08550 0.00005 0.00000 0.00097 0.00097 -1.08453 D29 -1.07174 0.00001 0.00000 0.00023 0.00023 -1.07151 D30 1.16162 0.00002 0.00000 0.00078 0.00078 1.16241 D31 -3.09553 0.00005 0.00000 0.00097 0.00097 -3.09456 D32 3.09683 -0.00001 0.00000 0.00000 0.00000 3.09683 D33 -0.95299 0.00000 0.00000 0.00055 0.00055 -0.95244 D34 1.07304 0.00003 0.00000 0.00074 0.00074 1.07378 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 2.10276 0.00000 0.00000 -0.00005 -0.00005 2.10271 D37 -2.13349 0.00000 0.00000 -0.00005 -0.00005 -2.13354 D38 -2.10278 0.00000 0.00000 0.00007 0.00007 -2.10271 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 2.04692 0.00000 0.00000 0.00001 0.00001 2.04693 D41 2.13347 0.00000 0.00000 0.00006 0.00006 2.13353 D42 -2.04695 0.00000 0.00000 0.00000 0.00000 -2.04694 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 0.95545 0.00000 0.00000 0.00001 0.00001 0.95546 D45 3.10880 0.00000 0.00000 -0.00002 -0.00002 3.10878 D46 -1.07427 0.00002 0.00000 0.00020 0.00020 -1.07407 D47 -1.15816 0.00000 0.00000 0.00005 0.00005 -1.15811 D48 0.99519 0.00000 0.00000 0.00002 0.00002 0.99522 D49 3.09531 0.00002 0.00000 0.00024 0.00024 3.09555 D50 3.09386 0.00000 0.00000 0.00006 0.00006 3.09392 D51 -1.03598 -0.00001 0.00000 0.00004 0.00004 -1.03594 D52 1.06414 0.00002 0.00000 0.00025 0.00025 1.06439 D53 -0.93830 -0.00001 0.00000 -0.00022 -0.00022 -0.93852 D54 3.11152 -0.00002 0.00000 -0.00077 -0.00077 3.11074 D55 1.08548 -0.00005 0.00000 -0.00096 -0.00096 1.08453 D56 1.07172 -0.00001 0.00000 -0.00021 -0.00021 1.07151 D57 -1.16165 -0.00002 0.00000 -0.00077 -0.00077 -1.16241 D58 3.09551 -0.00005 0.00000 -0.00095 -0.00095 3.09456 D59 -3.09684 0.00001 0.00000 0.00001 0.00001 -3.09683 D60 0.95297 0.00000 0.00000 -0.00054 -0.00054 0.95243 D61 -1.07306 -0.00003 0.00000 -0.00073 -0.00073 -1.07378 D62 1.64612 0.00000 0.00000 -0.00191 -0.00191 1.64421 D63 -2.42261 -0.00004 0.00000 -0.00188 -0.00188 -2.42449 D64 -0.42349 -0.00005 0.00000 -0.00207 -0.00207 -0.42556 D65 -1.64611 0.00000 0.00000 0.00190 0.00190 -1.64421 D66 2.42262 0.00004 0.00000 0.00187 0.00187 2.42449 D67 0.42350 0.00005 0.00000 0.00206 0.00206 0.42556 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.21169 0.00003 0.00000 0.00065 0.00065 2.21235 D70 -2.09692 0.00006 0.00000 0.00108 0.00108 -2.09584 D71 -2.21167 -0.00003 0.00000 -0.00067 -0.00067 -2.21234 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 1.97459 0.00003 0.00000 0.00041 0.00041 1.97500 D74 2.09694 -0.00006 0.00000 -0.00109 -0.00109 2.09585 D75 -1.97456 -0.00003 0.00000 -0.00043 -0.00043 -1.97499 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 1.81526 -0.00002 0.00000 -0.00172 -0.00172 1.81354 D78 -0.25804 0.00000 0.00000 -0.00116 -0.00116 -0.25920 D79 -2.35704 0.00000 0.00000 -0.00147 -0.00147 -2.35851 D80 -1.81529 0.00002 0.00000 0.00173 0.00173 -1.81355 D81 0.25801 0.00000 0.00000 0.00118 0.00118 0.25919 D82 2.35702 0.00000 0.00000 0.00148 0.00148 2.35850 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009272 0.001800 NO RMS Displacement 0.001373 0.001200 NO Predicted change in Energy=-1.258429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648215 0.672325 1.463983 2 6 0 0.647487 -0.669047 1.465806 3 6 0 0.764349 -1.302662 0.095364 4 6 0 2.078009 -0.775134 -0.546828 5 6 0 2.078850 0.771387 -0.548928 6 6 0 0.765763 1.302086 0.091823 7 1 0 0.746979 -2.408652 0.142612 8 1 0 0.573004 -1.306724 2.332005 9 1 0 0.574424 1.312435 2.328445 10 1 0 2.941841 -1.157421 0.025411 11 1 0 2.189303 -1.168722 -1.570910 12 1 0 2.943095 1.154288 0.022276 13 1 0 2.190574 1.162072 -1.574074 14 1 0 0.749595 2.408219 0.136062 15 6 0 -2.283161 0.001705 0.343947 16 6 0 -0.391190 -0.780211 -0.801503 17 6 0 -0.390344 0.778454 -0.803620 18 1 0 -2.059873 0.003042 1.420150 19 1 0 -0.373307 -1.236018 -1.809190 20 1 0 -0.371972 1.231502 -1.812541 21 1 0 -3.347312 0.001915 0.072250 22 8 0 -1.682395 1.152628 -0.278629 23 8 0 -1.683649 -1.151554 -0.275508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341372 0.000000 3 C 2.405656 1.514344 0.000000 4 C 2.860561 2.471506 1.554478 0.000000 5 C 2.471506 2.860560 2.538643 1.546523 0.000000 6 C 1.514345 2.405656 2.604751 2.538643 1.554477 7 H 3.353833 2.187915 1.107135 2.217059 3.516356 8 H 2.162348 1.078184 2.244814 3.291702 3.858223 9 H 1.078183 2.162349 3.444046 3.858225 3.291702 10 H 3.267749 2.752691 2.183452 1.104448 2.189731 11 H 3.869752 3.442167 2.196566 1.102743 2.195603 12 H 2.752687 3.267743 3.284643 2.189730 1.104448 13 H 3.442167 3.869752 3.300918 2.195603 1.102743 14 H 2.187917 3.353834 3.711133 3.516356 2.217058 15 C 3.208922 3.208921 3.324227 4.518491 4.518493 16 C 2.884900 2.496377 1.553253 2.482303 2.927857 17 C 2.496375 2.884899 2.544117 2.927857 2.482304 18 H 2.789911 2.789909 3.381738 4.647217 4.647220 19 H 3.924148 3.476934 2.219465 2.795518 3.410426 20 H 3.476934 3.924148 3.369468 3.410429 2.795523 21 H 4.283761 4.283761 4.313724 5.515539 5.515540 22 O 2.949429 3.433643 3.486384 4.234246 3.790167 23 O 3.433650 2.949438 2.480539 3.790169 4.234248 6 7 8 9 10 6 C 0.000000 7 H 3.711134 0.000000 8 H 3.444047 2.457225 0.000000 9 H 2.244815 4.319043 2.619161 0.000000 10 H 3.284646 2.529177 3.309691 4.124175 0.000000 11 H 3.300915 2.560055 4.226607 4.895808 1.764845 12 H 2.183451 4.187117 4.124167 3.309687 2.311711 13 H 2.196566 4.216758 4.895808 4.226606 2.915956 14 H 1.107135 4.816876 4.319044 2.457228 4.187120 15 C 3.324229 3.877126 3.717800 3.717801 5.361500 16 C 2.544117 2.199682 3.320505 3.886920 3.454731 17 C 1.553252 3.513760 3.886920 3.320503 3.941873 18 H 3.381744 3.914945 3.078800 3.078804 5.320632 19 H 3.369466 2.537644 4.248528 4.951043 3.789741 20 H 2.219465 4.280817 4.951043 4.248527 4.479551 21 H 4.313724 4.751737 4.710404 4.710403 6.395288 22 O 2.480534 4.331515 4.236820 3.451899 5.178062 23 O 3.486388 2.768226 3.451910 4.236827 4.635272 11 12 13 14 15 11 H 0.000000 12 H 2.915959 0.000000 13 H 2.330796 1.764846 0.000000 14 H 4.216754 2.529177 2.560053 0.000000 15 C 5.003950 5.361499 5.003955 3.877130 0.000000 16 C 2.720638 3.941872 3.321872 3.513759 2.345848 17 C 3.321868 3.454731 2.720643 2.199680 2.345849 18 H 5.326816 5.320631 5.326822 3.914954 1.099123 19 H 2.574544 4.479548 3.518465 4.280815 3.132970 20 H 3.518464 3.789747 2.574554 2.537642 3.132967 21 H 5.892748 6.395286 5.892752 4.751738 1.098288 22 O 4.695605 4.635268 4.083890 2.768222 1.439842 23 O 4.083885 5.178063 4.695609 4.331517 1.439842 16 17 18 19 20 16 C 0.000000 17 C 1.558667 0.000000 18 H 2.886820 2.886822 0.000000 19 H 1.106125 2.251568 3.848170 0.000000 20 H 2.251568 1.106125 3.848170 2.467523 0.000000 21 H 3.180224 3.180224 1.863956 3.730550 3.730545 22 O 2.382536 1.443959 2.085638 3.124413 2.018989 23 O 1.443959 2.382534 2.085639 2.018988 3.124407 21 22 23 21 H 0.000000 22 O 2.054070 0.000000 23 O 2.054070 2.304184 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 -0.600246 -0.670693 1.469695 2 6 0 -0.600246 0.670680 1.469701 3 6 0 -0.723915 1.302375 0.098969 4 6 0 -2.040299 0.773265 -0.536307 5 6 0 -2.040301 -0.773258 -0.536312 6 6 0 -0.723917 -1.302376 0.098957 7 1 0 -0.706929 2.408438 0.144639 8 1 0 -0.522029 1.309570 2.334675 9 1 0 -0.522029 -1.309591 2.334663 10 1 0 -2.901633 1.155858 0.039481 11 1 0 -2.156636 1.165405 -1.560384 12 1 0 -2.901634 -1.155852 0.039478 13 1 0 -2.156643 -1.165391 -1.560390 14 1 0 -0.706933 -2.408439 0.144615 15 6 0 2.325448 -0.000001 0.334942 16 6 0 0.427668 0.779337 -0.802629 17 6 0 0.427668 -0.779331 -0.802635 18 1 0 2.107238 -0.000001 1.412186 19 1 0 0.404784 1.233768 -1.810836 20 1 0 0.404788 -1.233755 -1.810845 21 1 0 3.388306 -0.000003 0.058230 22 8 0 1.722385 -1.152092 -0.283237 23 8 0 1.722389 1.152092 -0.283238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270404 1.1691672 1.0616869 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 388.0305473411 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000205 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057235305 A.U. after 9 cycles NFock= 8 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 0.000022533 -0.000006035 0.000026811 2 6 0.000022408 0.000006495 0.000027362 3 6 0.000034675 -0.000005582 -0.000014831 4 6 -0.000003517 -0.000012487 0.000011500 5 6 -0.000003404 0.000012382 0.000011551 6 6 0.000034794 0.000005257 -0.000014128 7 1 0.000001972 -0.000002525 -0.000003356 8 1 0.000001150 0.000000587 0.000000037 9 1 0.000001180 -0.000000592 0.000000059 10 1 0.000003690 -0.000001917 0.000001280 11 1 -0.000002745 0.000000447 0.000001013 12 1 0.000003788 0.000001920 0.000001196 13 1 -0.000002754 -0.000000426 0.000000906 14 1 0.000001949 0.000002565 -0.000003140 15 6 -0.000126914 0.000000243 0.000099972 16 6 0.000059537 -0.000039343 -0.000063304 17 6 0.000059345 0.000039135 -0.000063348 18 1 -0.000033885 -0.000000088 -0.000031959 19 1 -0.000000465 0.000013945 0.000026302 20 1 -0.000000508 -0.000013825 0.000026319 21 1 0.000028980 0.000000038 0.000040217 22 8 -0.000050902 0.000051973 -0.000040520 23 8 -0.000050907 -0.000052166 -0.000039939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126914 RMS 0.000032000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112235 RMS 0.000021639 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.08D-06 DEPred=-1.26D-06 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 7.41D-03 DXNew= 5.0454D-01 2.2243D-02 Trust test= 8.57D-01 RLast= 7.41D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00364 0.00621 0.01208 0.01276 0.01623 Eigenvalues --- 0.01902 0.01919 0.02763 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04538 0.04905 0.04909 Eigenvalues --- 0.04916 0.05059 0.05639 0.06869 0.07319 Eigenvalues --- 0.07634 0.07801 0.07843 0.07857 0.08450 Eigenvalues --- 0.08527 0.08810 0.09473 0.10127 0.10228 Eigenvalues --- 0.11380 0.11858 0.12277 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.21492 0.23578 0.24175 Eigenvalues --- 0.25528 0.25736 0.27028 0.27403 0.28075 Eigenvalues --- 0.29421 0.30827 0.32905 0.32906 0.33014 Eigenvalues --- 0.33142 0.33195 0.33203 0.33380 0.33380 Eigenvalues --- 0.33757 0.35836 0.36214 0.36214 0.36355 Eigenvalues --- 0.38971 0.45358 0.51002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.26644987D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87358 0.12642 Iteration 1 RMS(Cart)= 0.00022568 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00001 0.00000 0.00001 0.00001 2.53483 R2 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R3 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R4 2.86170 0.00003 0.00000 0.00008 0.00008 2.86177 R5 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R6 2.93754 -0.00001 0.00001 -0.00004 -0.00003 2.93751 R7 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R8 2.93522 0.00006 0.00001 0.00016 0.00017 2.93539 R9 2.92250 0.00001 0.00001 0.00004 0.00005 2.92255 R10 2.08710 0.00000 0.00000 0.00001 0.00001 2.08712 R11 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R12 2.93754 -0.00001 0.00001 -0.00004 -0.00003 2.93751 R13 2.08710 0.00000 0.00000 0.00001 0.00001 2.08712 R14 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93522 0.00006 0.00001 0.00016 0.00017 2.93539 R17 2.07704 -0.00004 0.00014 -0.00033 -0.00018 2.07686 R18 2.07546 -0.00004 0.00015 -0.00034 -0.00019 2.07528 R19 2.72091 0.00008 0.00010 0.00004 0.00014 2.72105 R20 2.72091 0.00008 0.00010 0.00004 0.00014 2.72105 R21 2.94545 0.00004 -0.00001 0.00009 0.00008 2.94553 R22 2.09027 -0.00003 0.00000 -0.00008 -0.00008 2.09019 R23 2.72869 0.00011 0.00002 0.00022 0.00024 2.72892 R24 2.09027 -0.00003 0.00000 -0.00008 -0.00008 2.09019 R25 2.72869 0.00011 0.00002 0.00022 0.00024 2.72892 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A3 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A4 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A5 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A6 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A7 1.87244 -0.00002 0.00000 -0.00013 -0.00013 1.87231 A8 1.95859 0.00000 0.00000 0.00002 0.00002 1.95861 A9 1.90117 0.00002 0.00004 0.00011 0.00015 1.90132 A10 1.94970 0.00000 0.00000 -0.00003 -0.00004 1.94966 A11 1.85043 0.00000 -0.00005 0.00006 0.00001 1.85044 A12 1.92728 -0.00001 0.00000 -0.00002 -0.00002 1.92726 A13 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A14 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A15 1.92604 0.00000 0.00000 -0.00002 -0.00003 1.92602 A16 1.92454 0.00000 0.00000 0.00001 0.00002 1.92456 A17 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A18 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A19 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A20 1.92454 0.00000 0.00000 0.00001 0.00002 1.92456 A21 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A22 1.90653 0.00000 0.00001 0.00001 0.00002 1.90654 A23 1.92604 0.00000 0.00000 -0.00002 -0.00003 1.92602 A24 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A25 1.87244 -0.00002 0.00000 -0.00013 -0.00013 1.87231 A26 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A27 1.90117 0.00002 0.00004 0.00012 0.00016 1.90132 A28 1.94970 0.00000 0.00000 -0.00003 -0.00004 1.94966 A29 1.85044 0.00000 -0.00005 0.00005 0.00001 1.85044 A30 1.92728 -0.00001 0.00000 -0.00002 -0.00001 1.92726 A31 2.02535 -0.00003 -0.00001 -0.00020 -0.00021 2.02514 A32 1.91520 0.00002 -0.00001 0.00008 0.00008 1.91528 A33 1.91521 0.00002 -0.00001 0.00008 0.00008 1.91528 A34 1.87251 0.00003 0.00002 0.00009 0.00011 1.87262 A35 1.87251 0.00003 0.00002 0.00009 0.00011 1.87262 A36 1.85510 -0.00006 -0.00002 -0.00015 -0.00017 1.85493 A37 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A38 1.95562 -0.00001 -0.00005 0.00000 -0.00005 1.95556 A39 1.94879 0.00004 0.00010 0.00016 0.00026 1.94905 A40 1.99416 0.00000 -0.00003 -0.00004 -0.00007 1.99409 A41 1.83190 -0.00001 0.00003 -0.00007 -0.00005 1.83186 A42 1.81353 -0.00001 -0.00005 0.00000 -0.00005 1.81348 A43 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A44 1.95562 -0.00001 -0.00005 0.00000 -0.00005 1.95557 A45 1.94878 0.00004 0.00010 0.00016 0.00026 1.94905 A46 1.99416 0.00000 -0.00003 -0.00004 -0.00007 1.99409 A47 1.83190 -0.00001 0.00003 -0.00007 -0.00005 1.83186 A48 1.81353 -0.00001 -0.00005 0.00000 -0.00005 1.81348 A49 1.90014 0.00004 0.00005 0.00005 0.00010 1.90024 A50 1.90014 0.00004 0.00005 0.00005 0.00010 1.90024 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14139 0.00000 -0.00001 -0.00001 -0.00001 -3.14140 D3 3.14139 0.00000 0.00001 0.00001 0.00001 3.14140 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00625 -0.00001 0.00000 -0.00010 -0.00010 -1.00635 D6 3.12909 0.00000 0.00000 0.00002 0.00002 3.12912 D7 0.98951 0.00000 -0.00003 -0.00005 -0.00008 0.98943 D8 2.13553 -0.00001 -0.00001 -0.00011 -0.00011 2.13542 D9 -0.01231 0.00000 -0.00001 0.00002 0.00001 -0.01230 D10 -2.15189 0.00000 -0.00004 -0.00005 -0.00009 -2.15198 D11 1.00625 0.00001 0.00000 0.00010 0.00010 1.00635 D12 -3.12909 0.00000 0.00000 -0.00003 -0.00002 -3.12912 D13 -0.98951 0.00000 0.00003 0.00004 0.00008 -0.98943 D14 -2.13553 0.00001 0.00001 0.00011 0.00011 -2.13542 D15 0.01231 0.00000 0.00001 -0.00002 -0.00001 0.01230 D16 2.15190 0.00000 0.00004 0.00005 0.00009 2.15198 D17 -0.95546 -0.00001 0.00000 -0.00010 -0.00009 -0.95555 D18 1.15811 -0.00001 0.00001 -0.00007 -0.00007 1.15804 D19 -3.09392 -0.00001 0.00001 -0.00008 -0.00007 -3.09398 D20 -3.10878 0.00000 0.00000 0.00000 -0.00001 -3.10878 D21 -0.99521 0.00000 0.00000 0.00002 0.00002 -0.99519 D22 1.03594 0.00000 0.00001 0.00002 0.00002 1.03597 D23 1.07407 0.00001 0.00003 0.00000 0.00003 1.07410 D24 -3.09555 0.00001 0.00003 0.00002 0.00006 -3.09549 D25 -1.06439 0.00001 0.00003 0.00002 0.00006 -1.06433 D26 0.93852 -0.00001 -0.00003 -0.00005 -0.00008 0.93844 D27 -3.11075 -0.00001 -0.00010 -0.00013 -0.00023 -3.11098 D28 -1.08453 -0.00001 -0.00012 -0.00003 -0.00015 -1.08469 D29 -1.07151 0.00000 -0.00003 0.00002 -0.00001 -1.07152 D30 1.16241 0.00000 -0.00010 -0.00006 -0.00016 1.16225 D31 -3.09456 0.00000 -0.00012 0.00004 -0.00008 -3.09465 D32 3.09683 0.00000 0.00000 0.00004 0.00004 3.09687 D33 -0.95244 0.00000 -0.00007 -0.00004 -0.00011 -0.95255 D34 1.07378 0.00000 -0.00009 0.00005 -0.00004 1.07374 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10271 0.00000 0.00001 0.00002 0.00003 2.10274 D37 -2.13354 0.00000 0.00001 0.00004 0.00004 -2.13350 D38 -2.10271 0.00000 -0.00001 -0.00002 -0.00003 -2.10274 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04693 0.00000 0.00000 0.00002 0.00001 2.04695 D41 2.13353 0.00000 -0.00001 -0.00003 -0.00004 2.13350 D42 -2.04694 0.00000 0.00000 -0.00001 -0.00001 -2.04695 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95546 0.00001 0.00000 0.00009 0.00009 0.95555 D45 3.10878 0.00000 0.00000 0.00000 0.00000 3.10879 D46 -1.07407 -0.00001 -0.00003 -0.00001 -0.00003 -1.07410 D47 -1.15811 0.00001 -0.00001 0.00007 0.00006 -1.15804 D48 0.99522 0.00000 0.00000 -0.00002 -0.00003 0.99519 D49 3.09555 -0.00001 -0.00003 -0.00003 -0.00006 3.09549 D50 3.09392 0.00001 -0.00001 0.00007 0.00006 3.09398 D51 -1.03594 0.00000 0.00000 -0.00002 -0.00003 -1.03597 D52 1.06439 -0.00001 -0.00003 -0.00003 -0.00006 1.06433 D53 -0.93852 0.00001 0.00003 0.00005 0.00008 -0.93844 D54 3.11074 0.00001 0.00010 0.00013 0.00023 3.11098 D55 1.08453 0.00001 0.00012 0.00004 0.00016 1.08468 D56 1.07151 0.00000 0.00003 -0.00002 0.00001 1.07152 D57 -1.16241 0.00000 0.00010 0.00007 0.00016 -1.16225 D58 3.09456 0.00000 0.00012 -0.00003 0.00009 3.09464 D59 -3.09683 0.00000 0.00000 -0.00003 -0.00004 -3.09687 D60 0.95243 0.00000 0.00007 0.00005 0.00012 0.95255 D61 -1.07378 0.00000 0.00009 -0.00005 0.00004 -1.07374 D62 1.64421 0.00000 0.00024 -0.00033 -0.00009 1.64412 D63 -2.42449 0.00000 0.00024 -0.00046 -0.00022 -2.42471 D64 -0.42556 0.00001 0.00026 -0.00039 -0.00013 -0.42569 D65 -1.64421 0.00000 -0.00024 0.00033 0.00009 -1.64412 D66 2.42449 0.00000 -0.00024 0.00046 0.00022 2.42471 D67 0.42556 -0.00001 -0.00026 0.00039 0.00012 0.42569 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21235 -0.00001 -0.00008 -0.00007 -0.00015 2.21220 D70 -2.09584 -0.00003 -0.00014 -0.00013 -0.00027 -2.09611 D71 -2.21234 0.00001 0.00008 0.00006 0.00015 -2.21219 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97500 -0.00002 -0.00005 -0.00007 -0.00012 1.97488 D74 2.09585 0.00003 0.00014 0.00012 0.00026 2.09611 D75 -1.97499 0.00002 0.00005 0.00006 0.00012 -1.97488 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.81354 0.00000 0.00022 -0.00024 -0.00003 1.81352 D78 -0.25920 -0.00001 0.00015 -0.00024 -0.00010 -0.25930 D79 -2.35851 0.00000 0.00019 -0.00017 0.00002 -2.35849 D80 -1.81355 0.00000 -0.00022 0.00025 0.00003 -1.81352 D81 0.25919 0.00001 -0.00015 0.00025 0.00010 0.25929 D82 2.35850 0.00000 -0.00019 0.00017 -0.00001 2.35848 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-1.187542D-07 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(1,6) 1.5143 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5533 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.5465 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1044 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1027 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5545 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1044 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1027 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5533 -DE/DX = 0.0001 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0983 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4398 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4398 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5587 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1061 -DE/DX = 0.0 ! ! R23 R(16,23) 1.444 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.1061 -DE/DX = 0.0 ! ! R25 R(17,22) 1.444 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.654 -DE/DX = 0.0 ! ! A2 A(2,1,9) 126.3393 -DE/DX = 0.0 ! ! A3 A(6,1,9) 119.0067 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.654 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.3392 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0068 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2829 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.2189 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.929 -DE/DX = 0.0 ! ! A10 A(4,3,7) 111.7094 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.022 -DE/DX = 0.0 ! ! A12 A(7,3,16) 110.425 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9001 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2359 -DE/DX = 0.0 ! ! A15 A(3,4,11) 110.3541 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.268 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.8303 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.1817 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9001 -DE/DX = 0.0 ! ! A20 A(4,5,12) 110.268 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8303 -DE/DX = 0.0 ! ! A22 A(6,5,12) 109.2358 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.3541 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.1817 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.2828 -DE/DX = 0.0 ! ! A26 A(1,6,14) 112.219 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.9289 -DE/DX = 0.0 ! ! A28 A(5,6,14) 111.7093 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0222 -DE/DX = 0.0 ! ! A30 A(14,6,17) 110.425 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.0439 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.7331 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.7332 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.2869 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.2869 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.2892 -DE/DX = -0.0001 ! ! A37 A(3,16,17) 109.6783 -DE/DX = 0.0 ! ! A38 A(3,16,19) 112.0486 -DE/DX = 0.0 ! ! A39 A(3,16,23) 111.6574 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.2569 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9603 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9074 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.6784 -DE/DX = 0.0 ! ! A44 A(6,17,20) 112.0487 -DE/DX = 0.0 ! ! A45 A(6,17,22) 111.6572 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.2569 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9604 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9074 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.8701 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.8701 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9884 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 179.9883 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.6538 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 179.2838 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 56.6948 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 122.357 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) -0.7055 -DE/DX = 0.0 ! ! D10 D(9,1,6,17) -123.2944 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.6538 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -179.2837 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -56.6947 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.357 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 0.7056 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 123.2946 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7436 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.3548 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -177.2684 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -178.1199 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -57.0215 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 59.3553 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.5398 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -177.3617 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -60.9849 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 53.7732 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -178.2327 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.139 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -61.3931 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 66.601 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -177.3053 -DE/DX = 0.0 ! ! D32 D(7,3,16,17) 177.4353 -DE/DX = 0.0 ! ! D33 D(7,3,16,19) -54.5706 -DE/DX = 0.0 ! ! D34 D(7,3,16,23) 61.523 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 120.4762 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -122.2429 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.4766 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) -0.0003 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 117.2806 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 122.2425 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -117.2811 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) -0.0002 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7438 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) 178.1202 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.5396 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) -66.3546 -DE/DX = 0.0 ! ! D48 D(12,5,6,14) 57.0218 -DE/DX = 0.0 ! ! D49 D(12,5,6,17) 177.362 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 177.2687 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) -59.355 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 60.9853 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -53.7734 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 178.2325 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 62.1388 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 61.3929 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -66.6013 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 177.3051 -DE/DX = 0.0 ! ! D59 D(14,6,17,16) -177.4355 -DE/DX = 0.0 ! ! D60 D(14,6,17,20) 54.5704 -DE/DX = 0.0 ! ! D61 D(14,6,17,22) -61.5233 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 94.2064 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -138.9128 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -24.3827 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -94.2061 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 138.9131 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 24.383 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 126.758 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -120.0829 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -126.7577 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0003 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.1593 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 120.0834 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.1587 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0004 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 103.9083 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -14.8511 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -135.1326 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -103.9089 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 14.8505 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 135.132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648215 0.672325 1.463983 2 6 0 0.647487 -0.669047 1.465806 3 6 0 0.764349 -1.302662 0.095364 4 6 0 2.078009 -0.775134 -0.546828 5 6 0 2.078850 0.771387 -0.548928 6 6 0 0.765763 1.302086 0.091823 7 1 0 0.746979 -2.408652 0.142612 8 1 0 0.573004 -1.306724 2.332005 9 1 0 0.574424 1.312435 2.328445 10 1 0 2.941841 -1.157421 0.025411 11 1 0 2.189303 -1.168722 -1.570910 12 1 0 2.943095 1.154288 0.022276 13 1 0 2.190574 1.162072 -1.574074 14 1 0 0.749595 2.408219 0.136062 15 6 0 -2.283161 0.001705 0.343947 16 6 0 -0.391190 -0.780211 -0.801503 17 6 0 -0.390344 0.778454 -0.803620 18 1 0 -2.059873 0.003042 1.420150 19 1 0 -0.373307 -1.236018 -1.809190 20 1 0 -0.371972 1.231502 -1.812541 21 1 0 -3.347312 0.001915 0.072250 22 8 0 -1.682395 1.152628 -0.278629 23 8 0 -1.683649 -1.151554 -0.275508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341372 0.000000 3 C 2.405656 1.514344 0.000000 4 C 2.860561 2.471506 1.554478 0.000000 5 C 2.471506 2.860560 2.538643 1.546523 0.000000 6 C 1.514345 2.405656 2.604751 2.538643 1.554477 7 H 3.353833 2.187915 1.107135 2.217059 3.516356 8 H 2.162348 1.078184 2.244814 3.291702 3.858223 9 H 1.078183 2.162349 3.444046 3.858225 3.291702 10 H 3.267749 2.752691 2.183452 1.104448 2.189731 11 H 3.869752 3.442167 2.196566 1.102743 2.195603 12 H 2.752687 3.267743 3.284643 2.189730 1.104448 13 H 3.442167 3.869752 3.300918 2.195603 1.102743 14 H 2.187917 3.353834 3.711133 3.516356 2.217058 15 C 3.208922 3.208921 3.324227 4.518491 4.518493 16 C 2.884900 2.496377 1.553253 2.482303 2.927857 17 C 2.496375 2.884899 2.544117 2.927857 2.482304 18 H 2.789911 2.789909 3.381738 4.647217 4.647220 19 H 3.924148 3.476934 2.219465 2.795518 3.410426 20 H 3.476934 3.924148 3.369468 3.410429 2.795523 21 H 4.283761 4.283761 4.313724 5.515539 5.515540 22 O 2.949429 3.433643 3.486384 4.234246 3.790167 23 O 3.433650 2.949438 2.480539 3.790169 4.234248 6 7 8 9 10 6 C 0.000000 7 H 3.711134 0.000000 8 H 3.444047 2.457225 0.000000 9 H 2.244815 4.319043 2.619161 0.000000 10 H 3.284646 2.529177 3.309691 4.124175 0.000000 11 H 3.300915 2.560055 4.226607 4.895808 1.764845 12 H 2.183451 4.187117 4.124167 3.309687 2.311711 13 H 2.196566 4.216758 4.895808 4.226606 2.915956 14 H 1.107135 4.816876 4.319044 2.457228 4.187120 15 C 3.324229 3.877126 3.717800 3.717801 5.361500 16 C 2.544117 2.199682 3.320505 3.886920 3.454731 17 C 1.553252 3.513760 3.886920 3.320503 3.941873 18 H 3.381744 3.914945 3.078800 3.078804 5.320632 19 H 3.369466 2.537644 4.248528 4.951043 3.789741 20 H 2.219465 4.280817 4.951043 4.248527 4.479551 21 H 4.313724 4.751737 4.710404 4.710403 6.395288 22 O 2.480534 4.331515 4.236820 3.451899 5.178062 23 O 3.486388 2.768226 3.451910 4.236827 4.635272 11 12 13 14 15 11 H 0.000000 12 H 2.915959 0.000000 13 H 2.330796 1.764846 0.000000 14 H 4.216754 2.529177 2.560053 0.000000 15 C 5.003950 5.361499 5.003955 3.877130 0.000000 16 C 2.720638 3.941872 3.321872 3.513759 2.345848 17 C 3.321868 3.454731 2.720643 2.199680 2.345849 18 H 5.326816 5.320631 5.326822 3.914954 1.099123 19 H 2.574544 4.479548 3.518465 4.280815 3.132970 20 H 3.518464 3.789747 2.574554 2.537642 3.132967 21 H 5.892748 6.395286 5.892752 4.751738 1.098288 22 O 4.695605 4.635268 4.083890 2.768222 1.439842 23 O 4.083885 5.178063 4.695609 4.331517 1.439842 16 17 18 19 20 16 C 0.000000 17 C 1.558667 0.000000 18 H 2.886820 2.886822 0.000000 19 H 1.106125 2.251568 3.848170 0.000000 20 H 2.251568 1.106125 3.848170 2.467523 0.000000 21 H 3.180224 3.180224 1.863956 3.730550 3.730545 22 O 2.382536 1.443959 2.085638 3.124413 2.018989 23 O 1.443959 2.382534 2.085639 2.018988 3.124407 21 22 23 21 H 0.000000 22 O 2.054070 0.000000 23 O 2.054070 2.304184 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 -0.600246 -0.670693 1.469695 2 6 0 -0.600246 0.670680 1.469701 3 6 0 -0.723915 1.302375 0.098969 4 6 0 -2.040299 0.773265 -0.536307 5 6 0 -2.040301 -0.773258 -0.536312 6 6 0 -0.723917 -1.302376 0.098957 7 1 0 -0.706929 2.408438 0.144639 8 1 0 -0.522029 1.309570 2.334675 9 1 0 -0.522029 -1.309591 2.334663 10 1 0 -2.901633 1.155858 0.039481 11 1 0 -2.156636 1.165405 -1.560384 12 1 0 -2.901634 -1.155852 0.039478 13 1 0 -2.156643 -1.165391 -1.560390 14 1 0 -0.706933 -2.408439 0.144615 15 6 0 2.325448 -0.000001 0.334942 16 6 0 0.427668 0.779337 -0.802629 17 6 0 0.427668 -0.779331 -0.802635 18 1 0 2.107238 -0.000001 1.412186 19 1 0 0.404784 1.233768 -1.810836 20 1 0 0.404788 -1.233755 -1.810845 21 1 0 3.388306 -0.000003 0.058230 22 8 0 1.722385 -1.152092 -0.283237 23 8 0 1.722389 1.152092 -0.283238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270404 1.1691672 1.0616869 ********************************************************************** 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 -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95221 -0.85736 -0.80250 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63922 -0.63775 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53876 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48547 -0.47212 -0.46957 -0.44223 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38067 -0.37893 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20332 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159111 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122503 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122503 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858971 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854594 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854594 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858618 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867849 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858618 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858971 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773297 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899159 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899159 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884018 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862666 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862666 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865803 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483819 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483818 Mulliken charges: 1 1 C -0.159109 2 C -0.159111 3 C -0.122503 4 C -0.271151 5 C -0.271151 6 C -0.122503 7 H 0.141029 8 H 0.145406 9 H 0.145406 10 H 0.141382 11 H 0.132151 12 H 0.141382 13 H 0.132151 14 H 0.141029 15 C 0.226703 16 C 0.100841 17 C 0.100841 18 H 0.115982 19 H 0.137334 20 H 0.137334 21 H 0.134197 22 O -0.483819 23 O -0.483818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013704 2 C -0.013705 3 C 0.018526 4 C 0.002381 5 C 0.002381 6 C 0.018526 15 C 0.476881 16 C 0.238175 17 C 0.238175 22 O -0.483819 23 O -0.483818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2759 Y= 0.0000 Z= -0.0417 Tot= 2.2763 N-N= 3.880305473411D+02 E-N=-6.996580363051D+02 KE=-3.767657102709D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C9H12O2|PS4615|06-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,0.6482150769,0.6723245497,1.4639832767|C,0 .6474873123,-0.6690465053,1.4658060219|C,0.7643486196,-1.3026622723,0. 0953639026|C,2.0780091041,-0.7751336576,-0.5468278088|C,2.0788497058,0 .7713874071,-0.5489278628|C,0.7657631391,1.3020860335,0.0918229725|H,0 .746978792,-2.4086524615,0.1426118047|H,0.5730041625,-1.3067237618,2.3 320045774|H,0.5744243461,1.3124347532,2.3284446773|H,2.9418411945,-1.1 574208065,0.0254105241|H,2.1893032535,-1.1687218226,-1.5709097087|H,2. 9430952282,1.1542876089,0.0222755569|H,2.190574153,1.1620719928,-1.574 0738702|H,0.749594762,2.408218727,0.1360624352|C,-2.2831611898,0.00170 47031,0.3439466632|C,-0.3911896488,-0.7802113393,-0.8015027164|C,-0.39 03437964,0.7784543421,-0.8036195348|H,-2.0598734824,0.0030418743,1.420 1495904|H,-0.3733065054,-1.2360180634,-1.8091896545|H,-0.3719719315,1. 2315020088,-1.8125409354|H,-3.3473122165,0.0019153418,0.0722497894|O,- 1.6823951603,1.1526278914,-0.2786286484|O,-1.6836489184,-1.1515535435, -0.2755080523||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140572|RMSD=4 .013e-009|RMSF=3.200e-005|Dipole=0.8953197,-0.0005161,-0.0206275|PG=C0 1 [X(C9H12O2)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:43:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6482150769,0.6723245497,1.4639832767 C,0,0.6474873123,-0.6690465053,1.4658060219 C,0,0.7643486196,-1.3026622723,0.0953639026 C,0,2.0780091041,-0.7751336576,-0.5468278088 C,0,2.0788497058,0.7713874071,-0.5489278628 C,0,0.7657631391,1.3020860335,0.0918229725 H,0,0.746978792,-2.4086524615,0.1426118047 H,0,0.5730041625,-1.3067237618,2.3320045774 H,0,0.5744243461,1.3124347532,2.3284446773 H,0,2.9418411945,-1.1574208065,0.0254105241 H,0,2.1893032535,-1.1687218226,-1.5709097087 H,0,2.9430952282,1.1542876089,0.0222755569 H,0,2.190574153,1.1620719928,-1.5740738702 H,0,0.749594762,2.408218727,0.1360624352 C,0,-2.2831611898,0.0017047031,0.3439466632 C,0,-0.3911896488,-0.7802113393,-0.8015027164 C,0,-0.3903437964,0.7784543421,-0.8036195348 H,0,-2.0598734824,0.0030418743,1.4201495904 H,0,-0.3733065054,-1.2360180634,-1.8091896545 H,0,-0.3719719315,1.2315020088,-1.8125409354 H,0,-3.3473122165,0.0019153418,0.0722497894 O,0,-1.6823951603,1.1526278914,-0.2786286484 O,0,-1.6836489184,-1.1515535435,-0.2755080523 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(1,6) 1.5143 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5143 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5465 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1044 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1027 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5545 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1044 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1027 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5533 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0991 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4398 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4398 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5587 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.1061 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.444 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1061 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.444 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.654 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 126.3393 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 119.0067 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.654 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.3392 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.0068 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.2829 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 112.2189 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.929 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 111.7094 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 106.022 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 110.425 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.9001 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.2359 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 110.3541 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.268 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.8303 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 106.1817 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9001 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 110.268 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.8303 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 109.2358 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.3541 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 106.1817 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.2828 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 112.219 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 108.9289 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 111.7093 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 106.0222 calculate D2E/DX2 analytically ! ! A30 A(14,6,17) 110.425 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.0439 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.7331 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.7332 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 107.2869 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 107.2869 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.2892 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.6783 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 112.0486 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 111.6574 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 114.2569 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9603 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.9074 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.6784 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 112.0487 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 111.6572 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 114.2569 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9604 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 103.9074 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.8701 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.8701 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9884 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 179.9883 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.6538 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 179.2838 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 56.6948 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) 122.357 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) -0.7055 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,17) -123.2944 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.6538 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -179.2837 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -56.6947 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.357 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 0.7056 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 123.2946 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7436 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.3548 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -177.2684 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -178.1199 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -57.0215 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 59.3553 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 61.5398 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -177.3617 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) -60.9849 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 53.7732 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -178.2327 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -62.139 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -61.3931 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 66.601 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -177.3053 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,17) 177.4353 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,19) -54.5706 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,23) 61.523 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,12) 120.4762 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -122.2429 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.4766 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,12) -0.0003 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 117.2806 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 122.2425 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,12) -117.2811 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,13) -0.0002 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7438 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,14) 178.1202 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -61.5396 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,1) -66.3546 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,14) 57.0218 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,17) 177.362 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 177.2687 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) -59.355 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) 60.9853 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -53.7734 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 178.2325 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 62.1388 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 61.3929 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -66.6013 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 177.3051 calculate D2E/DX2 analytically ! ! D59 D(14,6,17,16) -177.4355 calculate D2E/DX2 analytically ! ! D60 D(14,6,17,20) 54.5704 calculate D2E/DX2 analytically ! ! D61 D(14,6,17,22) -61.5233 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 94.2064 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -138.9128 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -24.3827 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -94.2061 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 138.9131 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 24.383 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 126.758 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -120.0829 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -126.7577 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0003 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 113.1593 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 120.0834 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -113.1587 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0004 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 103.9083 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -14.8511 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -135.1326 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -103.9089 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 14.8505 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 135.132 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648215 0.672325 1.463983 2 6 0 0.647487 -0.669047 1.465806 3 6 0 0.764349 -1.302662 0.095364 4 6 0 2.078009 -0.775134 -0.546828 5 6 0 2.078850 0.771387 -0.548928 6 6 0 0.765763 1.302086 0.091823 7 1 0 0.746979 -2.408652 0.142612 8 1 0 0.573004 -1.306724 2.332005 9 1 0 0.574424 1.312435 2.328445 10 1 0 2.941841 -1.157421 0.025411 11 1 0 2.189303 -1.168722 -1.570910 12 1 0 2.943095 1.154288 0.022276 13 1 0 2.190574 1.162072 -1.574074 14 1 0 0.749595 2.408219 0.136062 15 6 0 -2.283161 0.001705 0.343947 16 6 0 -0.391190 -0.780211 -0.801503 17 6 0 -0.390344 0.778454 -0.803620 18 1 0 -2.059873 0.003042 1.420150 19 1 0 -0.373307 -1.236018 -1.809190 20 1 0 -0.371972 1.231502 -1.812541 21 1 0 -3.347312 0.001915 0.072250 22 8 0 -1.682395 1.152628 -0.278629 23 8 0 -1.683649 -1.151554 -0.275508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341372 0.000000 3 C 2.405656 1.514344 0.000000 4 C 2.860561 2.471506 1.554478 0.000000 5 C 2.471506 2.860560 2.538643 1.546523 0.000000 6 C 1.514345 2.405656 2.604751 2.538643 1.554477 7 H 3.353833 2.187915 1.107135 2.217059 3.516356 8 H 2.162348 1.078184 2.244814 3.291702 3.858223 9 H 1.078183 2.162349 3.444046 3.858225 3.291702 10 H 3.267749 2.752691 2.183452 1.104448 2.189731 11 H 3.869752 3.442167 2.196566 1.102743 2.195603 12 H 2.752687 3.267743 3.284643 2.189730 1.104448 13 H 3.442167 3.869752 3.300918 2.195603 1.102743 14 H 2.187917 3.353834 3.711133 3.516356 2.217058 15 C 3.208922 3.208921 3.324227 4.518491 4.518493 16 C 2.884900 2.496377 1.553253 2.482303 2.927857 17 C 2.496375 2.884899 2.544117 2.927857 2.482304 18 H 2.789911 2.789909 3.381738 4.647217 4.647220 19 H 3.924148 3.476934 2.219465 2.795518 3.410426 20 H 3.476934 3.924148 3.369468 3.410429 2.795523 21 H 4.283761 4.283761 4.313724 5.515539 5.515540 22 O 2.949429 3.433643 3.486384 4.234246 3.790167 23 O 3.433650 2.949438 2.480539 3.790169 4.234248 6 7 8 9 10 6 C 0.000000 7 H 3.711134 0.000000 8 H 3.444047 2.457225 0.000000 9 H 2.244815 4.319043 2.619161 0.000000 10 H 3.284646 2.529177 3.309691 4.124175 0.000000 11 H 3.300915 2.560055 4.226607 4.895808 1.764845 12 H 2.183451 4.187117 4.124167 3.309687 2.311711 13 H 2.196566 4.216758 4.895808 4.226606 2.915956 14 H 1.107135 4.816876 4.319044 2.457228 4.187120 15 C 3.324229 3.877126 3.717800 3.717801 5.361500 16 C 2.544117 2.199682 3.320505 3.886920 3.454731 17 C 1.553252 3.513760 3.886920 3.320503 3.941873 18 H 3.381744 3.914945 3.078800 3.078804 5.320632 19 H 3.369466 2.537644 4.248528 4.951043 3.789741 20 H 2.219465 4.280817 4.951043 4.248527 4.479551 21 H 4.313724 4.751737 4.710404 4.710403 6.395288 22 O 2.480534 4.331515 4.236820 3.451899 5.178062 23 O 3.486388 2.768226 3.451910 4.236827 4.635272 11 12 13 14 15 11 H 0.000000 12 H 2.915959 0.000000 13 H 2.330796 1.764846 0.000000 14 H 4.216754 2.529177 2.560053 0.000000 15 C 5.003950 5.361499 5.003955 3.877130 0.000000 16 C 2.720638 3.941872 3.321872 3.513759 2.345848 17 C 3.321868 3.454731 2.720643 2.199680 2.345849 18 H 5.326816 5.320631 5.326822 3.914954 1.099123 19 H 2.574544 4.479548 3.518465 4.280815 3.132970 20 H 3.518464 3.789747 2.574554 2.537642 3.132967 21 H 5.892748 6.395286 5.892752 4.751738 1.098288 22 O 4.695605 4.635268 4.083890 2.768222 1.439842 23 O 4.083885 5.178063 4.695609 4.331517 1.439842 16 17 18 19 20 16 C 0.000000 17 C 1.558667 0.000000 18 H 2.886820 2.886822 0.000000 19 H 1.106125 2.251568 3.848170 0.000000 20 H 2.251568 1.106125 3.848170 2.467523 0.000000 21 H 3.180224 3.180224 1.863956 3.730550 3.730545 22 O 2.382536 1.443959 2.085638 3.124413 2.018989 23 O 1.443959 2.382534 2.085639 2.018988 3.124407 21 22 23 21 H 0.000000 22 O 2.054070 0.000000 23 O 2.054070 2.304184 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 -0.600246 -0.670693 1.469695 2 6 0 -0.600246 0.670680 1.469701 3 6 0 -0.723915 1.302375 0.098969 4 6 0 -2.040299 0.773265 -0.536307 5 6 0 -2.040301 -0.773258 -0.536312 6 6 0 -0.723917 -1.302376 0.098957 7 1 0 -0.706929 2.408438 0.144639 8 1 0 -0.522029 1.309570 2.334675 9 1 0 -0.522029 -1.309591 2.334663 10 1 0 -2.901633 1.155858 0.039481 11 1 0 -2.156636 1.165405 -1.560384 12 1 0 -2.901634 -1.155852 0.039478 13 1 0 -2.156643 -1.165391 -1.560390 14 1 0 -0.706933 -2.408439 0.144615 15 6 0 2.325448 -0.000001 0.334942 16 6 0 0.427668 0.779337 -0.802629 17 6 0 0.427668 -0.779331 -0.802635 18 1 0 2.107238 -0.000001 1.412186 19 1 0 0.404784 1.233768 -1.810836 20 1 0 0.404788 -1.233755 -1.810845 21 1 0 3.388306 -0.000003 0.058230 22 8 0 1.722385 -1.152092 -0.283237 23 8 0 1.722389 1.152092 -0.283238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270404 1.1691672 1.0616869 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 388.0305473411 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057235308 A.U. after 2 cycles NFock= 1 Conv=0.47D-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=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.83D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-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=5.18D-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 66.90 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 -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95221 -0.85736 -0.80250 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63922 -0.63775 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53876 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48547 -0.47212 -0.46957 -0.44223 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38067 -0.37893 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20332 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159111 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122503 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122503 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858971 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854594 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854594 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858618 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867849 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858618 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858971 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773297 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899159 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899159 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884018 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862666 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862666 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865803 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483819 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483818 Mulliken charges: 1 1 C -0.159109 2 C -0.159111 3 C -0.122503 4 C -0.271151 5 C -0.271151 6 C -0.122503 7 H 0.141029 8 H 0.145406 9 H 0.145406 10 H 0.141382 11 H 0.132151 12 H 0.141382 13 H 0.132151 14 H 0.141029 15 C 0.226703 16 C 0.100841 17 C 0.100841 18 H 0.115982 19 H 0.137334 20 H 0.137334 21 H 0.134197 22 O -0.483819 23 O -0.483818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013704 2 C -0.013705 3 C 0.018526 4 C 0.002381 5 C 0.002381 6 C 0.018526 15 C 0.476881 16 C 0.238175 17 C 0.238175 22 O -0.483819 23 O -0.483818 APT charges: 1 1 C -0.180138 2 C -0.180140 3 C -0.121292 4 C -0.278389 5 C -0.278389 6 C -0.121292 7 H 0.125638 8 H 0.162878 9 H 0.162878 10 H 0.137285 11 H 0.128526 12 H 0.137285 13 H 0.128526 14 H 0.125638 15 C 0.472309 16 C 0.267557 17 C 0.267556 18 H 0.044691 19 H 0.093282 20 H 0.093281 21 H 0.108823 22 O -0.648268 23 O -0.648268 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017260 2 C -0.017262 3 C 0.004345 4 C -0.012579 5 C -0.012579 6 C 0.004346 15 C 0.625822 16 C 0.360839 17 C 0.360838 22 O -0.648268 23 O -0.648268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2759 Y= 0.0000 Z= -0.0417 Tot= 2.2763 N-N= 3.880305473411D+02 E-N=-6.996580363011D+02 KE=-3.767657102729D+01 Exact polarizability: 67.197 0.000 75.386 4.158 0.000 58.121 Approx polarizability: 46.580 0.000 61.816 5.057 0.000 43.059 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 --- -4.8789 -4.4995 -4.2110 -0.0031 0.0294 0.1323 Low frequencies --- 101.2191 184.8813 224.0558 Diagonal vibrational polarizability: 11.8217638 6.1664817 12.4305138 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 -- 101.2190 184.8813 224.0558 Red. masses -- 4.5768 2.5941 1.8993 Frc consts -- 0.0276 0.0522 0.0562 IR Inten -- 0.3335 7.2659 0.0614 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 0.00 0.08 0.11 -0.02 0.00 0.06 -0.08 -0.01 0.14 5 6 0.00 0.08 -0.11 -0.02 0.00 0.06 0.08 -0.01 -0.14 6 6 -0.07 -0.03 -0.07 0.02 0.00 -0.04 0.01 0.02 0.03 7 1 0.14 -0.04 0.13 0.02 0.00 -0.04 0.01 0.02 -0.10 8 1 0.11 -0.17 0.06 0.17 0.00 -0.05 0.05 0.10 -0.03 9 1 -0.11 -0.17 -0.06 0.17 0.00 -0.05 -0.05 0.10 0.03 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 0.09 0.22 -0.17 -0.09 0.00 0.06 0.35 0.17 -0.24 14 1 -0.14 -0.04 -0.13 0.02 0.00 -0.04 -0.01 0.02 0.10 15 6 0.00 0.16 0.00 -0.21 0.00 0.22 0.00 -0.03 0.00 16 6 -0.03 -0.05 -0.05 0.00 0.00 -0.07 -0.01 -0.04 -0.01 17 6 0.03 -0.05 0.05 0.00 0.00 -0.07 0.01 -0.04 0.01 18 1 0.00 0.40 0.00 -0.58 0.00 0.14 0.00 -0.08 0.00 19 1 -0.18 -0.11 -0.07 0.02 0.02 -0.06 0.01 -0.06 -0.02 20 1 0.18 -0.11 0.07 0.02 -0.02 -0.06 -0.01 -0.06 0.02 21 1 0.00 0.07 0.00 -0.11 0.00 0.60 0.00 0.01 0.00 22 8 -0.03 0.03 0.27 0.00 0.02 -0.03 0.04 -0.02 -0.04 23 8 0.03 0.03 -0.27 0.00 -0.02 -0.03 -0.04 -0.02 0.04 4 5 6 A A A Frequencies -- 238.6967 317.5238 352.4763 Red. masses -- 4.0616 4.6109 2.7525 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6536 0.7865 1.9238 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 -0.07 0.00 0.02 0.04 0.15 -0.04 0.09 0.00 -0.14 5 6 -0.07 0.00 0.02 -0.04 0.15 0.04 0.09 0.00 -0.14 6 6 -0.03 0.00 -0.10 -0.07 -0.04 0.03 -0.03 0.00 0.09 7 1 -0.04 0.00 -0.11 0.26 -0.04 -0.02 -0.06 0.00 0.13 8 1 0.36 0.00 -0.13 0.12 -0.04 -0.04 0.33 0.00 0.05 9 1 0.36 0.00 -0.13 -0.12 -0.04 0.04 0.33 0.00 0.05 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 -0.17 0.00 0.03 -0.12 0.12 0.07 0.33 0.01 -0.18 14 1 -0.04 0.00 -0.11 -0.26 -0.04 0.02 -0.06 0.00 0.13 15 6 0.07 0.00 -0.04 0.00 0.11 0.00 -0.08 0.00 -0.02 16 6 0.00 0.00 -0.05 -0.05 -0.19 -0.06 -0.08 0.01 0.03 17 6 0.00 0.00 -0.05 0.05 -0.19 0.06 -0.08 -0.01 0.03 18 1 0.43 0.00 0.04 0.00 -0.02 0.00 -0.07 0.00 -0.02 19 1 0.13 0.01 -0.04 -0.03 -0.31 -0.11 -0.12 0.00 0.03 20 1 0.13 -0.01 -0.04 0.03 -0.31 0.11 -0.12 0.00 0.03 21 1 -0.02 0.00 -0.38 0.00 0.31 0.00 -0.09 0.00 -0.03 22 8 -0.11 -0.03 0.21 0.20 0.05 -0.12 -0.08 0.00 -0.01 23 8 -0.11 0.03 0.21 -0.20 0.05 0.12 -0.08 0.00 -0.01 7 8 9 A A A Frequencies -- 375.9617 457.2714 527.7086 Red. masses -- 3.3033 4.1016 3.5176 Frc consts -- 0.2751 0.5053 0.5772 IR Inten -- 0.3352 3.0798 0.1486 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 -0.06 0.11 -0.01 0.18 0.01 0.07 0.00 -0.03 0.00 5 6 0.06 0.11 0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 6 6 0.08 0.03 -0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 7 1 0.03 0.03 0.03 0.27 0.02 0.03 -0.13 0.06 0.05 8 1 -0.58 0.00 0.09 -0.43 0.00 0.06 0.41 0.02 0.14 9 1 0.58 0.00 -0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 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 0.05 0.11 0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 14 1 -0.03 0.03 -0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 15 6 0.00 -0.03 0.00 -0.12 0.00 -0.06 0.00 -0.02 0.00 16 6 -0.07 -0.06 0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 17 6 0.07 -0.06 -0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 18 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 19 1 -0.13 -0.04 0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 20 1 0.13 -0.04 -0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 21 1 0.00 0.03 0.00 -0.15 0.00 -0.18 0.00 0.13 0.00 22 8 0.05 -0.08 0.05 -0.15 -0.04 0.06 0.10 -0.09 0.04 23 8 -0.05 -0.08 -0.05 -0.15 0.04 0.06 -0.10 -0.09 -0.04 10 11 12 A A A Frequencies -- 589.2146 621.6419 689.9719 Red. masses -- 4.2536 6.6807 6.7989 Frc consts -- 0.8701 1.5211 1.9070 IR Inten -- 0.1713 2.2242 0.1009 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 0.17 -0.13 0.08 0.13 0.04 0.07 0.03 0.01 0.01 5 6 -0.17 -0.13 -0.08 0.13 -0.04 0.07 0.03 -0.01 0.01 6 6 -0.15 -0.01 -0.09 -0.01 -0.36 0.00 0.01 -0.03 0.01 7 1 0.17 -0.01 -0.08 -0.04 0.34 0.01 0.08 0.02 0.02 8 1 -0.36 0.06 0.21 0.05 -0.19 -0.08 -0.08 -0.01 0.02 9 1 0.36 0.06 -0.21 0.05 0.19 -0.08 -0.08 0.01 0.02 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 -0.24 -0.06 -0.10 0.02 0.06 0.05 0.09 0.03 -0.01 14 1 -0.17 -0.01 0.08 -0.04 -0.34 0.01 0.08 -0.02 0.02 15 6 0.00 0.07 0.00 -0.02 0.00 -0.01 0.22 0.00 0.20 16 6 0.05 -0.09 0.04 -0.09 0.05 0.19 -0.13 -0.07 -0.10 17 6 -0.05 -0.09 -0.04 -0.09 -0.05 0.19 -0.13 0.07 -0.10 18 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.59 0.00 0.26 19 1 0.00 -0.11 0.03 -0.09 -0.19 0.07 0.06 0.16 0.00 20 1 0.00 -0.11 -0.03 -0.09 0.19 0.07 0.06 -0.16 0.00 21 1 0.00 0.01 0.00 -0.02 0.00 -0.01 0.17 0.00 -0.11 22 8 -0.01 0.06 -0.03 -0.01 0.01 -0.02 -0.05 0.37 -0.01 23 8 0.01 0.06 0.03 -0.01 -0.01 -0.02 -0.05 -0.37 -0.01 13 14 15 A A A Frequencies -- 753.8541 787.0388 834.8565 Red. masses -- 5.4748 1.2791 1.4771 Frc consts -- 1.8331 0.4668 0.6066 IR Inten -- 0.6051 21.4322 55.5893 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 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 5 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 6 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 7 1 -0.04 0.11 0.15 0.00 0.01 -0.01 0.06 0.01 0.01 8 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 9 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 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 -0.08 -0.07 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 14 1 0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 -0.01 0.01 15 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 17 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 18 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 20 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 21 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 22 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 23 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 893.6583 912.4661 924.7119 Red. masses -- 2.9567 2.4792 3.1959 Frc consts -- 1.3912 1.2162 1.6101 IR Inten -- 30.9243 17.2845 12.8193 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 0.09 -0.01 -0.02 -0.01 0.00 -0.03 0.00 -0.06 0.03 5 6 -0.09 -0.01 0.02 -0.01 0.00 -0.03 0.00 -0.06 -0.03 6 6 -0.03 0.03 0.03 -0.07 -0.10 0.07 0.01 0.26 -0.02 7 1 0.00 0.05 -0.04 -0.27 0.09 0.25 0.04 0.22 0.03 8 1 0.07 0.12 -0.24 -0.13 -0.09 0.12 0.01 -0.21 0.03 9 1 -0.07 0.12 0.24 -0.13 0.09 0.12 -0.01 -0.21 -0.03 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 0.13 0.01 -0.02 -0.08 -0.15 0.05 -0.08 -0.16 0.02 14 1 0.00 0.05 0.04 -0.27 -0.09 0.25 -0.04 0.22 -0.03 15 6 0.00 0.11 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 16 6 -0.03 -0.03 0.21 0.01 0.13 -0.15 -0.01 -0.10 0.02 17 6 0.03 -0.03 -0.21 0.01 -0.13 -0.15 0.01 -0.10 -0.02 18 1 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 1 -0.06 0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 -0.11 20 1 0.06 0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 0.11 21 1 0.00 0.32 0.00 0.05 0.00 0.06 0.00 -0.28 0.00 22 8 0.02 -0.05 0.02 0.06 -0.02 0.03 -0.04 0.04 -0.02 23 8 -0.02 -0.05 -0.02 0.06 0.02 0.03 0.04 0.04 0.02 19 20 21 A A A Frequencies -- 954.6675 965.7195 966.1970 Red. masses -- 1.5863 2.2656 1.8348 Frc consts -- 0.8518 1.2449 1.0092 IR Inten -- 5.6092 1.0123 0.4127 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.07 0.00 0.00 0.02 0.10 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 0.08 0.04 -0.03 -0.04 0.02 4 6 0.03 0.00 -0.07 -0.11 0.14 -0.06 0.04 0.00 0.12 5 6 -0.03 0.00 0.07 -0.11 -0.14 -0.06 -0.04 0.00 -0.12 6 6 0.00 0.02 0.01 0.06 -0.08 0.04 0.03 -0.04 -0.02 7 1 0.02 0.01 0.01 0.54 0.06 0.13 -0.01 -0.03 0.00 8 1 0.57 -0.10 0.07 0.06 -0.09 0.09 0.33 0.19 -0.24 9 1 -0.57 -0.10 -0.07 0.06 0.09 0.09 -0.33 0.19 0.24 10 1 0.16 -0.01 0.17 -0.08 0.11 -0.04 -0.11 0.04 -0.16 11 1 -0.26 -0.03 -0.02 -0.08 0.18 -0.02 0.41 0.11 0.08 12 1 -0.16 -0.01 -0.17 -0.08 -0.11 -0.04 0.11 0.04 0.16 13 1 0.26 -0.03 0.02 -0.07 -0.18 -0.02 -0.41 0.11 -0.08 14 1 -0.02 0.01 -0.01 0.54 -0.06 0.13 0.01 -0.03 0.00 15 6 0.00 -0.03 0.00 0.05 0.00 -0.02 0.00 -0.07 0.00 16 6 0.00 0.00 -0.02 -0.03 -0.06 -0.03 -0.01 0.01 -0.01 17 6 0.00 0.00 0.02 -0.03 0.06 -0.03 0.01 0.01 0.01 18 1 0.00 0.03 0.00 -0.14 0.00 -0.04 0.00 0.07 0.00 19 1 -0.02 -0.06 -0.05 -0.05 -0.11 -0.05 -0.09 0.01 0.00 20 1 0.02 -0.06 0.05 -0.05 0.11 -0.05 0.09 0.01 0.00 21 1 0.00 -0.06 0.00 0.09 0.00 0.22 0.00 -0.19 0.00 22 8 0.01 0.01 0.00 0.01 -0.03 0.02 0.01 0.03 0.01 23 8 -0.01 0.01 0.00 0.01 0.03 0.02 -0.01 0.03 -0.01 22 23 24 A A A Frequencies -- 988.7306 1000.3027 1034.8373 Red. masses -- 1.8858 1.7076 2.0049 Frc consts -- 1.0862 1.0067 1.2650 IR Inten -- 42.1523 14.3100 3.5342 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 0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 4 6 -0.04 0.00 0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 5 6 0.04 0.00 -0.05 0.05 0.04 0.02 0.00 0.02 -0.01 6 6 0.00 0.03 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 7 1 0.04 0.02 -0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 8 1 0.19 -0.07 0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 9 1 -0.19 -0.07 -0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 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 -0.16 -0.02 -0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 14 1 -0.04 0.02 0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 15 6 0.00 0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 16 6 0.07 -0.01 -0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 17 6 -0.07 -0.01 0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 18 1 0.00 -0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 19 1 0.35 0.05 -0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 20 1 -0.35 0.05 0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 21 1 0.00 0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 22 8 -0.03 -0.08 -0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 23 8 0.03 -0.08 0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 1049.8235 1062.0822 1067.9569 Red. masses -- 2.2846 1.6420 1.2997 Frc consts -- 1.4835 1.0913 0.8733 IR Inten -- 2.2132 2.9179 4.4703 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 -0.01 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 0.03 -0.03 0.03 -0.09 -0.02 0.00 0.04 0.01 0.01 5 6 0.03 0.03 0.03 0.09 -0.02 0.00 -0.04 0.01 -0.01 6 6 -0.06 0.02 0.04 -0.09 0.01 0.00 0.05 0.01 0.01 7 1 0.03 -0.02 -0.04 0.45 0.00 -0.04 -0.28 0.01 -0.06 8 1 -0.04 -0.09 0.02 0.05 -0.02 0.01 -0.02 -0.06 0.05 9 1 -0.04 0.09 0.02 -0.05 -0.02 -0.01 0.02 -0.06 -0.05 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 0.16 -0.20 0.10 0.02 -0.18 0.06 -0.04 0.10 -0.04 14 1 0.03 0.02 -0.04 -0.45 0.00 0.04 0.28 0.01 0.06 15 6 0.08 0.00 0.18 0.00 -0.04 0.00 0.00 0.07 0.00 16 6 -0.03 -0.09 -0.06 0.06 0.02 0.04 0.05 -0.01 0.00 17 6 -0.03 0.09 -0.06 -0.06 0.02 -0.04 -0.05 -0.01 0.00 18 1 0.35 0.00 0.18 0.00 0.45 0.00 0.00 0.68 0.00 19 1 -0.28 -0.25 -0.12 0.00 0.24 0.12 0.25 0.03 0.01 20 1 -0.28 0.25 -0.12 0.00 0.24 -0.12 -0.25 0.03 -0.01 21 1 0.00 0.00 -0.12 0.00 -0.19 0.00 0.00 -0.42 0.00 22 8 0.01 -0.10 -0.03 0.06 0.00 0.01 0.03 -0.04 -0.02 23 8 0.01 0.10 -0.03 -0.06 0.00 -0.01 -0.03 -0.04 0.02 28 29 30 A A A Frequencies -- 1081.8493 1086.5717 1108.9158 Red. masses -- 2.9951 1.5281 1.5148 Frc consts -- 2.0654 1.0629 1.0975 IR Inten -- 14.2497 14.2995 40.1848 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 0.00 0.02 0.01 0.02 0.02 -0.02 0.04 0.04 0.02 5 6 0.00 0.02 -0.01 0.02 -0.02 -0.02 0.04 -0.04 0.02 6 6 0.03 0.01 0.02 0.02 0.02 -0.02 -0.07 -0.01 -0.03 7 1 -0.29 0.01 -0.23 -0.01 -0.02 0.19 0.30 0.02 -0.30 8 1 -0.02 -0.12 0.09 -0.01 0.12 -0.09 -0.08 0.22 -0.12 9 1 0.02 -0.12 -0.09 -0.01 -0.12 -0.09 -0.08 -0.22 -0.12 10 1 -0.03 0.01 -0.02 0.24 0.32 0.11 -0.08 -0.14 -0.04 11 1 0.04 0.08 0.03 -0.20 -0.29 -0.11 0.00 -0.01 0.00 12 1 0.03 0.01 0.02 0.24 -0.32 0.11 -0.08 0.14 -0.04 13 1 -0.04 0.08 -0.03 -0.20 0.29 -0.11 0.00 0.01 0.00 14 1 0.29 0.01 0.23 -0.01 0.02 0.19 0.30 -0.02 -0.30 15 6 0.00 -0.19 0.00 0.08 0.00 0.09 -0.07 0.00 -0.02 16 6 0.19 0.01 0.10 -0.09 0.04 -0.01 -0.05 -0.05 0.01 17 6 -0.19 0.01 -0.10 -0.09 -0.04 -0.01 -0.05 0.05 0.01 18 1 0.00 -0.18 0.00 0.15 0.00 0.08 0.06 0.00 0.00 19 1 0.06 -0.25 -0.05 -0.24 0.16 0.06 0.04 0.38 0.20 20 1 -0.06 -0.25 0.05 -0.24 -0.16 0.06 0.04 -0.38 0.20 21 1 0.00 0.57 0.00 0.06 0.00 0.05 -0.07 0.00 -0.12 22 8 0.09 0.06 0.08 0.02 -0.06 -0.01 0.05 -0.01 0.01 23 8 -0.09 0.06 -0.08 0.02 0.06 -0.01 0.05 0.01 0.01 31 32 33 A A A Frequencies -- 1115.2682 1115.6034 1144.4431 Red. masses -- 1.3582 1.3122 1.1291 Frc consts -- 0.9953 0.9622 0.8713 IR Inten -- 0.6755 0.9127 0.3454 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 0.01 -0.05 0.01 -0.01 0.03 4 6 0.04 0.08 0.03 -0.01 0.01 0.09 -0.03 0.00 0.03 5 6 0.04 -0.08 0.03 0.01 0.01 -0.09 0.03 0.00 -0.03 6 6 -0.05 0.03 -0.04 0.01 0.01 0.05 -0.01 -0.01 -0.03 7 1 0.00 -0.03 0.39 -0.04 0.02 -0.37 -0.11 -0.02 0.42 8 1 -0.05 0.35 -0.26 0.02 -0.16 0.12 -0.01 0.17 -0.12 9 1 -0.05 -0.35 -0.26 -0.02 -0.16 -0.12 0.01 0.17 0.12 10 1 -0.07 -0.07 -0.03 0.12 0.41 -0.01 0.10 0.27 0.04 11 1 0.09 0.10 0.04 0.00 -0.32 -0.06 -0.12 -0.32 -0.08 12 1 -0.07 0.07 -0.03 -0.12 0.41 0.01 -0.10 0.27 -0.04 13 1 0.09 -0.10 0.04 -0.01 -0.32 0.06 0.12 -0.32 0.08 14 1 0.00 0.03 0.39 0.04 0.02 0.37 0.11 -0.02 -0.42 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.01 0.04 0.00 -0.04 0.01 0.01 0.04 0.00 0.01 17 6 -0.01 -0.04 0.00 0.04 0.01 -0.01 -0.04 0.00 -0.01 18 1 -0.02 0.00 -0.01 0.00 -0.06 0.00 0.00 0.10 0.00 19 1 0.16 -0.25 -0.13 -0.03 0.09 0.04 0.04 -0.19 -0.07 20 1 0.16 0.25 -0.13 0.03 0.09 -0.04 -0.04 -0.19 0.07 21 1 0.01 0.00 0.02 0.00 -0.06 0.00 0.00 0.05 0.00 22 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1145.5077 1156.0739 1184.0131 Red. masses -- 4.0586 1.7042 1.4845 Frc consts -- 3.1378 1.3419 1.2261 IR Inten -- 155.3920 6.3857 2.3167 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 0.00 0.09 0.01 -0.06 -0.04 0.00 0.04 0.13 0.01 5 6 0.00 -0.09 0.01 -0.06 0.04 0.00 0.04 -0.13 0.01 6 6 -0.03 -0.04 -0.02 0.12 -0.02 0.00 -0.05 0.03 -0.01 7 1 0.01 0.05 -0.29 -0.19 0.04 -0.24 -0.30 0.00 -0.24 8 1 -0.03 0.23 -0.12 0.08 0.31 -0.22 -0.01 -0.20 0.15 9 1 -0.03 -0.23 -0.12 0.08 -0.31 -0.22 -0.01 0.20 0.15 10 1 -0.07 -0.02 -0.03 -0.04 0.02 -0.03 0.21 0.34 0.11 11 1 0.03 0.11 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 -0.11 0.02 0.27 -0.35 0.10 0.15 -0.26 0.06 14 1 0.01 -0.05 -0.29 -0.19 -0.04 -0.24 -0.30 0.00 -0.24 15 6 0.19 0.00 0.12 0.01 0.00 0.01 -0.01 0.00 0.00 16 6 0.18 0.08 0.05 -0.08 0.06 0.00 -0.02 -0.02 -0.01 17 6 0.18 -0.08 0.05 -0.08 -0.06 0.00 -0.02 0.02 -0.01 18 1 -0.13 0.00 0.03 0.06 0.00 0.02 0.03 0.00 0.00 19 1 -0.15 0.36 0.16 -0.09 0.02 -0.01 0.08 -0.03 -0.02 20 1 -0.15 -0.36 0.16 -0.09 -0.02 -0.01 0.08 0.03 -0.02 21 1 0.13 0.00 0.13 0.02 0.00 0.05 -0.01 0.00 0.00 22 8 -0.18 -0.03 -0.09 0.02 -0.01 0.01 0.02 0.00 0.00 23 8 -0.18 0.03 -0.09 0.02 0.01 0.01 0.02 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9650 1214.1885 1216.4785 Red. masses -- 1.8934 1.6068 1.6125 Frc consts -- 1.5930 1.3957 1.4059 IR Inten -- 0.7880 9.8848 0.6464 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 -0.08 0.00 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 5 6 0.08 0.00 0.03 0.00 0.02 0.01 0.01 0.01 0.01 6 6 -0.16 -0.01 -0.01 0.02 0.03 -0.06 -0.02 0.03 -0.05 7 1 -0.50 0.01 -0.18 0.16 -0.03 0.04 -0.31 0.02 0.09 8 1 0.04 0.00 -0.01 0.05 -0.24 0.18 0.00 -0.06 0.03 9 1 -0.04 0.00 0.01 0.05 0.24 0.18 0.00 -0.06 -0.03 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 -0.08 0.11 -0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 14 1 0.50 0.01 0.18 0.16 0.03 0.04 0.31 0.02 -0.09 15 6 0.00 0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 16 6 -0.02 0.03 0.02 -0.09 0.05 0.04 0.06 -0.10 -0.08 17 6 0.02 0.03 -0.02 -0.09 -0.05 0.04 -0.06 -0.10 0.08 18 1 0.00 0.14 0.00 0.05 0.00 0.03 0.00 -0.28 0.00 19 1 -0.32 -0.17 -0.06 0.57 0.08 0.02 -0.11 0.51 0.21 20 1 0.32 -0.17 0.06 0.57 -0.08 0.02 0.11 0.51 -0.21 21 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 22 8 -0.01 -0.03 -0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 23 8 0.01 -0.03 0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 40 41 42 A A A Frequencies -- 1232.2972 1234.3398 1266.0136 Red. masses -- 1.6118 1.8913 1.4280 Frc consts -- 1.4421 1.6978 1.3485 IR Inten -- 3.6914 3.3392 0.0055 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 -0.03 0.00 0.00 0.02 0.05 0.02 -0.02 0.01 -0.03 5 6 0.03 0.00 0.00 0.02 -0.05 0.02 0.02 0.01 0.03 6 6 -0.07 0.00 0.07 -0.01 0.05 -0.06 0.00 0.01 -0.12 7 1 -0.16 -0.01 0.23 0.21 -0.03 -0.21 0.00 0.03 -0.39 8 1 0.02 -0.03 0.04 0.02 -0.22 0.17 -0.03 0.34 -0.27 9 1 -0.02 -0.03 -0.04 0.02 0.22 0.17 0.03 0.34 0.27 10 1 -0.04 -0.05 -0.01 -0.15 -0.18 -0.10 0.08 -0.01 0.13 11 1 0.12 0.04 0.00 -0.03 -0.06 -0.01 -0.01 -0.08 -0.05 12 1 0.04 -0.05 0.01 -0.15 0.18 -0.10 -0.08 -0.01 -0.13 13 1 -0.12 0.04 0.00 -0.03 0.06 -0.01 0.01 -0.08 0.05 14 1 0.16 -0.01 -0.23 0.21 0.03 -0.21 0.00 0.03 0.39 15 6 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 16 6 -0.08 -0.01 0.05 -0.02 0.16 0.01 0.00 0.01 -0.02 17 6 0.08 -0.01 -0.05 -0.02 -0.16 0.01 0.00 0.01 0.02 18 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 -0.20 0.00 19 1 0.50 0.05 0.03 -0.42 -0.17 -0.10 0.26 -0.04 -0.04 20 1 -0.50 0.05 -0.03 -0.42 0.17 -0.10 -0.26 -0.04 0.04 21 1 0.00 -0.31 0.00 0.04 0.00 0.13 0.00 -0.18 0.00 22 8 0.04 0.03 0.05 0.02 0.03 0.03 0.02 0.01 0.02 23 8 -0.04 0.03 -0.05 0.02 -0.03 0.03 -0.02 0.01 -0.02 43 44 45 A A A Frequencies -- 1269.8680 1284.4810 1290.7283 Red. masses -- 1.6494 1.1249 1.1238 Frc consts -- 1.5671 1.0935 1.1030 IR Inten -- 9.3139 19.1469 3.7817 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 0.00 -0.09 -0.02 -0.04 0.03 -0.02 -0.01 0.01 -0.01 5 6 0.00 0.09 -0.02 0.04 0.03 0.02 -0.01 -0.01 -0.01 6 6 -0.10 -0.01 0.07 0.02 -0.01 0.00 0.00 0.00 0.02 7 1 0.43 0.01 -0.14 0.01 -0.01 0.02 -0.02 0.00 -0.03 8 1 -0.05 0.09 -0.08 0.00 -0.10 0.07 -0.01 0.03 -0.03 9 1 -0.05 -0.09 -0.08 0.00 -0.10 -0.07 -0.01 -0.03 -0.03 10 1 0.25 0.30 0.13 0.18 -0.17 0.42 0.02 -0.07 0.09 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 0.09 -0.17 0.06 -0.42 -0.16 0.14 0.05 0.09 -0.05 14 1 0.43 -0.01 -0.14 -0.01 -0.01 -0.02 -0.02 0.00 -0.03 15 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 0.00 -0.05 16 6 0.02 0.07 -0.02 -0.01 -0.01 -0.01 0.02 -0.01 0.00 17 6 0.02 -0.07 -0.02 0.01 -0.01 0.01 0.02 0.01 0.00 18 1 0.02 0.00 0.00 0.00 0.14 0.00 0.70 0.00 0.10 19 1 0.10 -0.14 -0.10 0.01 0.01 0.00 0.06 0.01 0.01 20 1 0.10 0.14 -0.10 -0.01 0.01 0.00 0.06 -0.01 0.01 21 1 0.02 0.00 0.04 0.00 0.15 0.00 0.12 0.00 0.65 22 8 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 23 8 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 46 47 48 A A A Frequencies -- 1293.4448 1293.8510 1296.3833 Red. masses -- 1.6124 1.1328 1.6118 Frc consts -- 1.5893 1.1173 1.5960 IR Inten -- 6.5153 22.7946 0.2003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.08 0.00 0.00 -0.01 -0.01 -0.03 -0.07 2 6 0.00 -0.05 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 0.04 0.04 0.02 -0.04 0.04 -0.02 0.04 0.07 0.03 5 6 -0.04 0.04 -0.02 -0.04 -0.04 -0.02 -0.04 0.07 -0.03 6 6 -0.02 0.02 0.04 0.00 0.01 0.03 0.01 0.00 0.07 7 1 -0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.04 8 1 -0.01 0.26 -0.17 -0.01 0.03 -0.03 -0.01 0.14 -0.08 9 1 0.01 0.26 0.17 -0.01 -0.03 -0.03 0.01 0.14 0.08 10 1 -0.12 -0.19 -0.07 0.12 -0.26 0.39 -0.13 -0.33 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 -0.19 0.07 0.12 0.26 0.39 0.13 -0.33 -0.04 13 1 0.07 -0.14 0.04 0.34 0.28 -0.17 -0.05 -0.28 0.11 14 1 0.14 0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.04 15 6 0.00 -0.10 0.00 0.02 0.00 0.01 0.00 0.09 0.00 16 6 -0.06 -0.04 -0.02 -0.01 0.01 -0.01 0.06 0.02 0.02 17 6 0.06 -0.04 0.02 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 18 1 0.00 0.47 0.00 -0.18 0.00 -0.03 0.00 -0.35 0.00 19 1 0.07 0.15 0.07 0.03 -0.05 -0.03 -0.29 -0.04 -0.01 20 1 -0.07 0.15 -0.07 0.03 0.05 -0.03 0.29 -0.04 0.01 21 1 0.00 0.51 0.00 -0.03 0.00 -0.16 0.00 -0.39 0.00 22 8 -0.04 0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 23 8 0.04 0.02 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 49 50 51 A A A Frequencies -- 1312.0946 1332.5395 1746.0185 Red. masses -- 1.7614 1.7889 8.3661 Frc consts -- 1.7867 1.8715 15.0270 IR Inten -- 19.8126 16.7218 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 0.06 -0.01 0.07 0.07 0.02 0.00 -0.01 0.00 5 6 0.03 -0.06 -0.01 -0.07 0.07 -0.02 0.00 0.01 0.00 6 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 -0.04 0.00 7 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 -0.02 -0.01 -0.24 8 1 0.00 0.11 -0.13 0.02 -0.26 0.15 -0.03 -0.15 -0.29 9 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 -0.03 0.15 -0.29 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 -0.39 0.16 -0.03 0.27 -0.33 0.09 0.01 -0.01 0.00 14 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 -0.02 0.01 -0.24 15 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 -0.01 0.00 17 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 0.01 0.00 18 1 -0.07 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 19 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 -0.01 0.01 0.01 20 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 -0.01 -0.01 0.01 21 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.3558 2666.6088 2688.6573 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5436 4.5299 4.6514 IR Inten -- 22.5408 0.1319 66.6513 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 0.02 0.00 -0.05 0.03 0.00 -0.06 5 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.03 0.00 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.08 -0.19 -0.46 0.07 0.19 0.46 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.03 -0.06 20 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.03 -0.06 21 1 -0.48 0.00 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2695.5522 2702.2143 2705.0878 Red. masses -- 1.0673 1.0617 1.0492 Frc consts -- 4.5693 4.5675 4.5237 IR Inten -- 17.4695 70.2970 40.8467 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 1 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.00 -0.01 14 1 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 15 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.05 0.00 -0.02 16 6 0.00 0.03 -0.04 0.00 -0.02 0.04 0.00 -0.01 0.02 17 6 0.00 0.03 0.04 0.00 0.02 0.04 0.00 0.01 0.02 18 1 0.00 0.00 0.00 0.05 0.00 -0.23 -0.09 0.00 0.43 19 1 0.03 -0.28 0.64 -0.02 0.25 -0.57 -0.01 0.12 -0.28 20 1 -0.03 -0.28 -0.64 -0.02 -0.25 -0.57 -0.01 -0.12 -0.28 21 1 0.00 0.00 0.00 -0.37 0.00 0.09 0.76 0.00 -0.18 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2717.5427 2718.9951 2748.0769 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6806 IR Inten -- 97.7764 1.2190 27.2792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 6 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 0.00 0.00 7 1 0.01 0.70 0.03 0.01 0.69 0.03 0.00 -0.04 0.00 8 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 9 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 10 1 0.02 -0.01 -0.01 0.03 -0.02 -0.02 0.39 -0.17 -0.27 11 1 0.00 -0.01 0.03 0.00 -0.02 0.04 0.05 -0.17 0.46 12 1 -0.02 -0.01 0.01 0.03 0.02 -0.02 -0.39 -0.17 0.27 13 1 0.00 -0.01 -0.03 0.00 0.02 0.04 -0.05 -0.17 -0.46 14 1 -0.01 0.70 -0.03 0.01 -0.69 0.03 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 19 1 0.00 0.02 -0.04 0.00 0.04 -0.08 0.00 0.00 0.01 20 1 0.00 0.02 0.04 0.00 -0.04 -0.08 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7236 2765.9756 2778.5933 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8299 4.9338 IR Inten -- 55.9934 93.7805 73.7333 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 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.02 -0.01 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 0.01 0.00 7 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 8 1 0.00 0.02 0.03 0.05 0.42 0.56 0.05 0.42 0.56 9 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 10 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 11 1 0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 12 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 13 1 0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 14 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.333121543.612551699.88081 X 0.99970 0.00000 0.02439 Y 0.00000 1.00000 0.00000 Z -0.02439 0.00000 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 0.05611 0.05095 Rotational constants (GHZ): 2.02704 1.16917 1.06169 Zero-point vibrational energy 485025.0 (Joules/Mol) 115.92375 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.63 266.00 322.37 343.43 456.85 (Kelvin) 507.13 540.92 657.91 759.25 847.75 894.40 992.71 1084.63 1132.37 1201.17 1285.77 1312.83 1330.45 1373.55 1389.45 1390.14 1422.56 1439.21 1488.90 1510.46 1528.10 1536.55 1556.54 1563.33 1595.48 1604.62 1605.10 1646.60 1648.13 1663.33 1703.53 1719.29 1746.94 1750.24 1773.00 1775.94 1821.51 1827.05 1848.08 1857.07 1860.98 1861.56 1865.20 1887.81 1917.22 2512.13 3827.65 3836.65 3868.37 3878.29 3887.88 3892.01 3909.93 3912.02 3953.86 3954.80 3979.62 3997.77 Zero-point correction= 0.184736 (Hartree/Particle) Thermal correction to Energy= 0.193007 Thermal correction to Enthalpy= 0.193951 Thermal correction to Gibbs Free Energy= 0.151864 Sum of electronic and zero-point Energies= 0.070679 Sum of electronic and thermal Energies= 0.078950 Sum of electronic and thermal Enthalpies= 0.079894 Sum of electronic and thermal Free Energies= 0.037806 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.114 34.987 88.580 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.336 29.025 18.376 Vibration 1 0.604 1.948 3.431 Vibration 2 0.631 1.860 2.279 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.813 Vibration 5 0.704 1.640 1.323 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 0.140508D-69 -69.852300 -160.840864 Total V=0 0.131917D+16 15.120301 34.815780 Vib (Bot) 0.348353D-83 -83.457980 -192.169101 Vib (Bot) 1 0.202708D+01 0.306871 0.706597 Vib (Bot) 2 0.108452D+01 0.035239 0.081142 Vib (Bot) 3 0.881320D+00 -0.054866 -0.126335 Vib (Bot) 4 0.821951D+00 -0.085154 -0.196074 Vib (Bot) 5 0.592900D+00 -0.227018 -0.522729 Vib (Bot) 6 0.522595D+00 -0.281835 -0.648948 Vib (Bot) 7 0.482268D+00 -0.316711 -0.729255 Vib (Bot) 8 0.372801D+00 -0.428523 -0.986710 Vib (Bot) 9 0.303709D+00 -0.517542 -1.191684 Vib (Bot) 10 0.256229D+00 -0.591372 -1.361685 Vib (V=0) 0.327055D+02 1.514621 3.487543 Vib (V=0) 1 0.258784D+01 0.412937 0.950822 Vib (V=0) 2 0.169423D+01 0.228973 0.527230 Vib (V=0) 3 0.151327D+01 0.179918 0.414276 Vib (V=0) 4 0.146208D+01 0.164972 0.379862 Vib (V=0) 5 0.127558D+01 0.105709 0.243404 Vib (V=0) 6 0.122326D+01 0.087519 0.201520 Vib (V=0) 7 0.119468D+01 0.077252 0.177880 Vib (V=0) 8 0.112368D+01 0.050644 0.116612 Vib (V=0) 9 0.108501D+01 0.035435 0.081591 Vib (V=0) 10 0.106183D+01 0.026055 0.059994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547143D+06 5.738101 13.212466 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022532 -0.000006035 0.000026811 2 6 0.000022408 0.000006495 0.000027362 3 6 0.000034676 -0.000005582 -0.000014831 4 6 -0.000003517 -0.000012487 0.000011500 5 6 -0.000003403 0.000012382 0.000011551 6 6 0.000034794 0.000005257 -0.000014129 7 1 0.000001972 -0.000002525 -0.000003356 8 1 0.000001149 0.000000587 0.000000037 9 1 0.000001180 -0.000000592 0.000000059 10 1 0.000003690 -0.000001917 0.000001280 11 1 -0.000002745 0.000000447 0.000001013 12 1 0.000003787 0.000001920 0.000001197 13 1 -0.000002754 -0.000000426 0.000000906 14 1 0.000001949 0.000002565 -0.000003140 15 6 -0.000126914 0.000000243 0.000099972 16 6 0.000059536 -0.000039343 -0.000063305 17 6 0.000059344 0.000039134 -0.000063348 18 1 -0.000033886 -0.000000088 -0.000031959 19 1 -0.000000465 0.000013946 0.000026302 20 1 -0.000000507 -0.000013825 0.000026319 21 1 0.000028980 0.000000038 0.000040216 22 8 -0.000050901 0.000051974 -0.000040519 23 8 -0.000050906 -0.000052167 -0.000039939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126914 RMS 0.000032000 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112235 RMS 0.000021639 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 0.00424 0.00587 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 0.04089 0.04772 0.04967 0.05628 Eigenvalues --- 0.05809 0.06162 0.06204 0.06533 0.07040 Eigenvalues --- 0.07178 0.07191 0.07645 0.07919 0.08495 Eigenvalues --- 0.09005 0.09541 0.09741 0.09753 0.10041 Eigenvalues --- 0.14219 0.16119 0.18080 0.22182 0.23160 Eigenvalues --- 0.23588 0.24649 0.25110 0.25210 0.25389 Eigenvalues --- 0.25393 0.25537 0.25612 0.25892 0.26697 Eigenvalues --- 0.27423 0.28020 0.29418 0.30043 0.30078 Eigenvalues --- 0.30581 0.31570 0.33301 0.33949 0.34248 Eigenvalues --- 0.42133 0.46297 0.64207 Angle between quadratic step and forces= 68.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021929 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00001 0.00000 -0.00001 -0.00001 2.53482 R2 2.86170 0.00003 0.00000 0.00006 0.00006 2.86175 R3 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R4 2.86170 0.00003 0.00000 0.00006 0.00006 2.86175 R5 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R6 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R7 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R8 2.93522 0.00006 0.00000 0.00007 0.00007 2.93529 R9 2.92250 0.00001 0.00000 0.00005 0.00005 2.92255 R10 2.08710 0.00000 0.00000 0.00001 0.00001 2.08711 R11 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R12 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R13 2.08710 0.00000 0.00000 0.00001 0.00001 2.08711 R14 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93522 0.00006 0.00000 0.00007 0.00007 2.93529 R17 2.07704 -0.00004 0.00000 -0.00019 -0.00019 2.07685 R18 2.07546 -0.00004 0.00000 -0.00020 -0.00020 2.07526 R19 2.72091 0.00008 0.00000 0.00021 0.00021 2.72112 R20 2.72091 0.00008 0.00000 0.00021 0.00021 2.72112 R21 2.94545 0.00004 0.00000 0.00009 0.00009 2.94554 R22 2.09027 -0.00003 0.00000 -0.00012 -0.00012 2.09015 R23 2.72869 0.00011 0.00000 0.00024 0.00024 2.72893 R24 2.09027 -0.00003 0.00000 -0.00012 -0.00012 2.09015 R25 2.72869 0.00011 0.00000 0.00024 0.00024 2.72893 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A3 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A4 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A5 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A6 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A7 1.87244 -0.00002 0.00000 -0.00014 -0.00014 1.87230 A8 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A9 1.90117 0.00002 0.00000 0.00020 0.00020 1.90137 A10 1.94970 0.00000 0.00000 -0.00001 -0.00001 1.94969 A11 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A12 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A13 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A14 1.90653 0.00000 0.00000 0.00003 0.00003 1.90655 A15 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A16 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A17 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A18 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A19 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A20 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A21 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A22 1.90653 0.00000 0.00000 0.00003 0.00003 1.90655 A23 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A24 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A25 1.87244 -0.00002 0.00000 -0.00014 -0.00014 1.87230 A26 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A27 1.90117 0.00002 0.00000 0.00020 0.00020 1.90137 A28 1.94970 0.00000 0.00000 -0.00001 -0.00001 1.94969 A29 1.85044 0.00000 0.00000 -0.00003 -0.00003 1.85041 A30 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A31 2.02535 -0.00003 0.00000 -0.00030 -0.00030 2.02505 A32 1.91520 0.00002 0.00000 0.00016 0.00016 1.91536 A33 1.91521 0.00002 0.00000 0.00016 0.00016 1.91536 A34 1.87251 0.00003 0.00000 0.00014 0.00014 1.87265 A35 1.87251 0.00003 0.00000 0.00014 0.00014 1.87265 A36 1.85510 -0.00006 0.00000 -0.00031 -0.00031 1.85478 A37 1.91425 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A38 1.95562 -0.00001 0.00000 -0.00006 -0.00006 1.95555 A39 1.94879 0.00004 0.00000 0.00037 0.00037 1.94916 A40 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A41 1.83190 -0.00001 0.00000 -0.00007 -0.00007 1.83183 A42 1.81353 -0.00001 0.00000 -0.00016 -0.00016 1.81336 A43 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A44 1.95562 -0.00001 0.00000 -0.00006 -0.00006 1.95555 A45 1.94878 0.00004 0.00000 0.00037 0.00037 1.94916 A46 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A47 1.83190 -0.00001 0.00000 -0.00007 -0.00007 1.83183 A48 1.81353 -0.00001 0.00000 -0.00016 -0.00016 1.81336 A49 1.90014 0.00004 0.00000 0.00001 0.00001 1.90015 A50 1.90014 0.00004 0.00000 0.00001 0.00001 1.90015 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14139 0.00000 0.00000 -0.00007 -0.00007 -3.14146 D3 3.14139 0.00000 0.00000 0.00008 0.00008 3.14146 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00625 -0.00001 0.00000 -0.00012 -0.00012 -1.00636 D6 3.12909 0.00000 0.00000 -0.00002 -0.00002 3.12907 D7 0.98951 0.00000 0.00000 -0.00012 -0.00012 0.98939 D8 2.13553 -0.00001 0.00000 -0.00019 -0.00019 2.13535 D9 -0.01231 0.00000 0.00000 -0.00009 -0.00009 -0.01240 D10 -2.15189 0.00000 0.00000 -0.00019 -0.00019 -2.15208 D11 1.00625 0.00001 0.00000 0.00012 0.00012 1.00636 D12 -3.12909 0.00000 0.00000 0.00002 0.00002 -3.12907 D13 -0.98951 0.00000 0.00000 0.00012 0.00012 -0.98939 D14 -2.13553 0.00001 0.00000 0.00019 0.00019 -2.13535 D15 0.01231 0.00000 0.00000 0.00009 0.00009 0.01240 D16 2.15190 0.00000 0.00000 0.00019 0.00019 2.15208 D17 -0.95546 -0.00001 0.00000 -0.00011 -0.00011 -0.95556 D18 1.15811 -0.00001 0.00000 -0.00009 -0.00009 1.15803 D19 -3.09392 -0.00001 0.00000 -0.00007 -0.00007 -3.09398 D20 -3.10878 0.00000 0.00000 -0.00002 -0.00002 -3.10880 D21 -0.99521 0.00000 0.00000 0.00000 0.00000 -0.99521 D22 1.03594 0.00000 0.00000 0.00002 0.00002 1.03596 D23 1.07407 0.00001 0.00000 0.00005 0.00005 1.07412 D24 -3.09555 0.00001 0.00000 0.00007 0.00007 -3.09548 D25 -1.06439 0.00001 0.00000 0.00009 0.00009 -1.06430 D26 0.93852 -0.00001 0.00000 -0.00011 -0.00011 0.93841 D27 -3.11075 -0.00001 0.00000 -0.00022 -0.00022 -3.11097 D28 -1.08453 -0.00001 0.00000 -0.00023 -0.00023 -1.08476 D29 -1.07151 0.00000 0.00000 -0.00003 -0.00003 -1.07155 D30 1.16241 0.00000 0.00000 -0.00015 -0.00015 1.16226 D31 -3.09456 0.00000 0.00000 -0.00015 -0.00015 -3.09471 D32 3.09683 0.00000 0.00000 0.00001 0.00001 3.09684 D33 -0.95244 0.00000 0.00000 -0.00010 -0.00010 -0.95253 D34 1.07378 0.00000 0.00000 -0.00010 -0.00010 1.07368 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10271 0.00000 0.00000 0.00004 0.00004 2.10274 D37 -2.13354 0.00000 0.00000 0.00004 0.00004 -2.13351 D38 -2.10271 0.00000 0.00000 -0.00003 -0.00003 -2.10274 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04693 0.00000 0.00000 0.00000 0.00000 2.04694 D41 2.13353 0.00000 0.00000 -0.00003 -0.00003 2.13351 D42 -2.04694 0.00000 0.00000 0.00001 0.00001 -2.04694 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95546 0.00001 0.00000 0.00010 0.00010 0.95556 D45 3.10878 0.00000 0.00000 0.00002 0.00002 3.10880 D46 -1.07407 -0.00001 0.00000 -0.00005 -0.00005 -1.07412 D47 -1.15811 0.00001 0.00000 0.00008 0.00008 -1.15803 D48 0.99522 0.00000 0.00000 0.00000 0.00000 0.99521 D49 3.09555 -0.00001 0.00000 -0.00007 -0.00007 3.09548 D50 3.09392 0.00001 0.00000 0.00006 0.00006 3.09398 D51 -1.03594 0.00000 0.00000 -0.00002 -0.00002 -1.03596 D52 1.06439 -0.00001 0.00000 -0.00009 -0.00009 1.06430 D53 -0.93852 0.00001 0.00000 0.00011 0.00011 -0.93841 D54 3.11074 0.00001 0.00000 0.00023 0.00023 3.11097 D55 1.08453 0.00001 0.00000 0.00023 0.00023 1.08476 D56 1.07151 0.00000 0.00000 0.00004 0.00004 1.07155 D57 -1.16241 0.00000 0.00000 0.00015 0.00015 -1.16226 D58 3.09456 0.00000 0.00000 0.00015 0.00015 3.09471 D59 -3.09683 0.00000 0.00000 -0.00001 -0.00001 -3.09684 D60 0.95243 0.00000 0.00000 0.00010 0.00010 0.95253 D61 -1.07378 0.00000 0.00000 0.00010 0.00010 -1.07368 D62 1.64421 0.00000 0.00000 -0.00077 -0.00077 1.64345 D63 -2.42449 0.00000 0.00000 -0.00094 -0.00094 -2.42543 D64 -0.42556 0.00001 0.00000 -0.00086 -0.00086 -0.42642 D65 -1.64421 0.00000 0.00000 0.00076 0.00076 -1.64345 D66 2.42449 0.00000 0.00000 0.00094 0.00094 2.42543 D67 0.42556 -0.00001 0.00000 0.00086 0.00086 0.42642 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21235 -0.00001 0.00000 -0.00014 -0.00014 2.21221 D70 -2.09584 -0.00003 0.00000 -0.00039 -0.00039 -2.09623 D71 -2.21234 0.00001 0.00000 0.00013 0.00013 -2.21221 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97500 -0.00002 0.00000 -0.00026 -0.00026 1.97474 D74 2.09585 0.00003 0.00000 0.00038 0.00038 2.09623 D75 -1.97499 0.00002 0.00000 0.00025 0.00025 -1.97474 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 1.81354 0.00000 0.00000 -0.00043 -0.00043 1.81311 D78 -0.25920 -0.00001 0.00000 -0.00055 -0.00055 -0.25975 D79 -2.35851 0.00000 0.00000 -0.00041 -0.00041 -2.35891 D80 -1.81355 0.00000 0.00000 0.00044 0.00044 -1.81311 D81 0.25919 0.00001 0.00000 0.00056 0.00056 0.25975 D82 2.35850 0.00000 0.00000 0.00042 0.00042 2.35891 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001028 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.389382D-07 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(1,6) 1.5143 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5533 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.5465 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1044 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1027 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5545 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1044 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1027 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5533 -DE/DX = 0.0001 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0983 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4398 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4398 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5587 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1061 -DE/DX = 0.0 ! ! R23 R(16,23) 1.444 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.1061 -DE/DX = 0.0 ! ! R25 R(17,22) 1.444 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.654 -DE/DX = 0.0 ! ! A2 A(2,1,9) 126.3393 -DE/DX = 0.0 ! ! A3 A(6,1,9) 119.0067 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.654 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.3392 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0068 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2829 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.2189 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.929 -DE/DX = 0.0 ! ! A10 A(4,3,7) 111.7094 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.022 -DE/DX = 0.0 ! ! A12 A(7,3,16) 110.425 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9001 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2359 -DE/DX = 0.0 ! ! A15 A(3,4,11) 110.3541 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.268 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.8303 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.1817 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9001 -DE/DX = 0.0 ! ! A20 A(4,5,12) 110.268 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8303 -DE/DX = 0.0 ! ! A22 A(6,5,12) 109.2358 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.3541 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.1817 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.2828 -DE/DX = 0.0 ! ! A26 A(1,6,14) 112.219 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.9289 -DE/DX = 0.0 ! ! A28 A(5,6,14) 111.7093 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0222 -DE/DX = 0.0 ! ! A30 A(14,6,17) 110.425 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.0439 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.7331 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.7332 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.2869 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.2869 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.2892 -DE/DX = -0.0001 ! ! A37 A(3,16,17) 109.6783 -DE/DX = 0.0 ! ! A38 A(3,16,19) 112.0486 -DE/DX = 0.0 ! ! A39 A(3,16,23) 111.6574 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.2569 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9603 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9074 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.6784 -DE/DX = 0.0 ! ! A44 A(6,17,20) 112.0487 -DE/DX = 0.0 ! ! A45 A(6,17,22) 111.6572 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.2569 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9604 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9074 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.8701 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.8701 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9884 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 179.9883 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.6538 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 179.2838 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 56.6948 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 122.357 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) -0.7055 -DE/DX = 0.0 ! ! D10 D(9,1,6,17) -123.2944 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.6538 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -179.2837 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -56.6947 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.357 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 0.7056 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 123.2946 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7436 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.3548 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -177.2684 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -178.1199 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -57.0215 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 59.3553 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.5398 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -177.3617 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -60.9849 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 53.7732 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -178.2327 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.139 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -61.3931 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 66.601 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -177.3053 -DE/DX = 0.0 ! ! D32 D(7,3,16,17) 177.4353 -DE/DX = 0.0 ! ! D33 D(7,3,16,19) -54.5706 -DE/DX = 0.0 ! ! D34 D(7,3,16,23) 61.523 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 120.4762 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -122.2429 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.4766 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) -0.0003 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 117.2806 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 122.2425 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -117.2811 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) -0.0002 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7438 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) 178.1202 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.5396 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) -66.3546 -DE/DX = 0.0 ! ! D48 D(12,5,6,14) 57.0218 -DE/DX = 0.0 ! ! D49 D(12,5,6,17) 177.362 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 177.2687 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) -59.355 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 60.9853 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -53.7734 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 178.2325 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 62.1388 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 61.3929 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -66.6013 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 177.3051 -DE/DX = 0.0 ! ! D59 D(14,6,17,16) -177.4355 -DE/DX = 0.0 ! ! D60 D(14,6,17,20) 54.5704 -DE/DX = 0.0 ! ! D61 D(14,6,17,22) -61.5233 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 94.2064 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -138.9128 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -24.3827 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -94.2061 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 138.9131 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 24.383 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 126.758 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -120.0829 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -126.7577 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0003 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.1593 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 120.0834 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.1587 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0004 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 103.9083 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -14.8511 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -135.1326 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -103.9089 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 14.8505 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:43:39 2018.