Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11128. 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 19-Feb-2018 ****************************************** %chk=H:\TSLAB\exercise\2\endo b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.6659 -0.03432 0. C -2.78904 -0.66652 -1.37056 C -2.78917 1.93823 -1.37153 C -2.66579 1.30703 -0.0005 H -2.58798 -0.6729 0.86521 H -2.58784 1.94623 0.86425 C -4.10535 -0.13777 -2.00622 H -4.22154 -0.53039 -3.03012 H -4.96672 -0.52015 -1.43036 C -4.10538 1.4088 -2.00689 H -4.2214 1.80041 -3.03121 H -4.96688 1.79167 -1.43153 H -2.77234 3.04432 -1.32627 H -2.77206 -1.77256 -1.3245 C -1.63735 1.41496 -2.27274 H -1.66 1.869 -3.28105 C -1.63736 -0.14377 -2.27232 H -1.66049 -0.59849 -3.28034 O -0.34244 1.78778 -1.75346 O -0.34218 -0.51623 -1.75362 C 0.26023 0.6358 -1.13439 H 1.32331 0.63582 -1.40973 H 0.04091 0.63579 -0.05748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5545 estimate D2E/DX2 ! ! R5 R(2,14) 1.1071 estimate D2E/DX2 ! ! R6 R(2,17) 1.5533 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,10) 1.5545 estimate D2E/DX2 ! ! R9 R(3,13) 1.1071 estimate D2E/DX2 ! ! R10 R(3,15) 1.5533 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1027 estimate D2E/DX2 ! ! R13 R(7,9) 1.1044 estimate D2E/DX2 ! ! R14 R(7,10) 1.5466 estimate D2E/DX2 ! ! R15 R(10,11) 1.1027 estimate D2E/DX2 ! ! R16 R(10,12) 1.1045 estimate D2E/DX2 ! ! R17 R(15,16) 1.1061 estimate D2E/DX2 ! ! R18 R(15,17) 1.5587 estimate D2E/DX2 ! ! R19 R(15,19) 1.4441 estimate D2E/DX2 ! ! R20 R(17,18) 1.1061 estimate D2E/DX2 ! ! R21 R(17,20) 1.444 estimate D2E/DX2 ! ! R22 R(19,21) 1.44 estimate D2E/DX2 ! ! R23 R(20,21) 1.44 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6541 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.006 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3398 estimate D2E/DX2 ! ! A4 A(1,2,7) 107.2748 estimate D2E/DX2 ! ! A5 A(1,2,14) 112.2198 estimate D2E/DX2 ! ! A6 A(1,2,17) 108.9436 estimate D2E/DX2 ! ! A7 A(7,2,14) 111.7045 estimate D2E/DX2 ! ! A8 A(7,2,17) 106.0195 estimate D2E/DX2 ! ! A9 A(14,2,17) 110.425 estimate D2E/DX2 ! ! A10 A(4,3,10) 107.2816 estimate D2E/DX2 ! ! A11 A(4,3,13) 112.2202 estimate D2E/DX2 ! ! A12 A(4,3,15) 108.9323 estimate D2E/DX2 ! ! A13 A(10,3,13) 111.7053 estimate D2E/DX2 ! ! A14 A(10,3,15) 106.021 estimate D2E/DX2 ! ! A15 A(13,3,15) 110.4268 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6538 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3394 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0068 estimate D2E/DX2 ! ! A19 A(2,7,8) 110.3538 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.235 estimate D2E/DX2 ! ! A21 A(2,7,10) 109.8981 estimate D2E/DX2 ! ! A22 A(8,7,9) 106.1814 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.8328 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.269 estimate D2E/DX2 ! ! A25 A(3,10,7) 109.9006 estimate D2E/DX2 ! ! A26 A(3,10,11) 110.3525 estimate D2E/DX2 ! ! A27 A(3,10,12) 109.2366 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.8257 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.2706 estimate D2E/DX2 ! ! A30 A(11,10,12) 106.1842 estimate D2E/DX2 ! ! A31 A(3,15,16) 112.0526 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6773 estimate D2E/DX2 ! ! A33 A(3,15,19) 111.6737 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.252 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.8974 estimate D2E/DX2 ! ! A36 A(17,15,19) 104.9561 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.6756 estimate D2E/DX2 ! ! A38 A(2,17,18) 112.0381 estimate D2E/DX2 ! ! A39 A(2,17,20) 111.6949 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.2588 estimate D2E/DX2 ! ! A41 A(15,17,20) 104.9523 estimate D2E/DX2 ! ! A42 A(18,17,20) 103.891 estimate D2E/DX2 ! ! A43 A(15,19,21) 108.865 estimate D2E/DX2 ! ! A44 A(17,20,21) 108.865 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2643 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2986 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7403 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2883 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7481 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0316 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -57.6711 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.2774 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 56.6775 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 122.3478 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -0.7037 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -123.3036 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0146 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.9849 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.994 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0055 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 177.2814 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -66.3429 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 54.755 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -59.3496 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 57.0261 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 178.1239 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 60.9862 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 177.3619 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -61.5402 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -53.758 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 178.2556 estimate D2E/DX2 ! ! D22 D(1,2,17,20) 62.1649 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 61.4047 estimate D2E/DX2 ! ! D24 D(7,2,17,18) -66.5817 estimate D2E/DX2 ! ! D25 D(7,2,17,20) 177.3276 estimate D2E/DX2 ! ! D26 D(14,2,17,15) -177.4311 estimate D2E/DX2 ! ! D27 D(14,2,17,18) 54.5825 estimate D2E/DX2 ! ! D28 D(14,2,17,20) -61.5082 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 57.6451 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -122.3553 estimate D2E/DX2 ! ! D31 D(13,3,4,1) -179.2975 estimate D2E/DX2 ! ! D32 D(13,3,4,6) 0.702 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -56.7032 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 123.2964 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -54.7396 estimate D2E/DX2 ! ! D36 D(4,3,10,11) -177.2579 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 66.3628 estimate D2E/DX2 ! ! D38 D(13,3,10,7) -178.114 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 59.3677 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -57.0116 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 61.5466 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -60.9717 estimate D2E/DX2 ! ! D43 D(15,3,10,12) -177.351 estimate D2E/DX2 ! ! D44 D(4,3,15,16) -178.2314 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 53.7788 estimate D2E/DX2 ! ! D46 D(4,3,15,19) -62.1372 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 66.6027 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -61.3871 estimate D2E/DX2 ! ! D49 D(10,3,15,19) -177.3031 estimate D2E/DX2 ! ! D50 D(13,3,15,16) -54.5644 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 177.4458 estimate D2E/DX2 ! ! D52 D(13,3,15,19) 61.5298 estimate D2E/DX2 ! ! D53 D(2,7,10,3) -0.0066 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 122.2313 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -120.4859 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -122.2493 estimate D2E/DX2 ! ! D57 D(8,7,10,11) -0.0114 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 117.2714 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 120.468 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -117.294 estimate D2E/DX2 ! ! D61 D(9,7,10,12) -0.0112 estimate D2E/DX2 ! ! D62 D(3,15,17,2) -0.0117 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 126.7311 estimate D2E/DX2 ! ! D64 D(3,15,17,20) -120.1333 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -126.7702 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -0.0273 estimate D2E/DX2 ! ! D67 D(16,15,17,20) 113.1082 estimate D2E/DX2 ! ! D68 D(19,15,17,2) 120.0878 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -113.1694 estimate D2E/DX2 ! ! D70 D(19,15,17,20) -0.0339 estimate D2E/DX2 ! ! D71 D(3,15,19,21) 103.8834 estimate D2E/DX2 ! ! D72 D(16,15,19,21) -135.1502 estimate D2E/DX2 ! ! D73 D(17,15,19,21) -14.8807 estimate D2E/DX2 ! ! D74 D(2,17,20,21) -103.834 estimate D2E/DX2 ! ! D75 D(15,17,20,21) 14.937 estimate D2E/DX2 ! ! D76 D(18,17,20,21) 135.2096 estimate D2E/DX2 ! ! D77 D(15,19,21,20) 24.4632 estimate D2E/DX2 ! ! D78 D(15,19,21,22) 138.9885 estimate D2E/DX2 ! ! D79 D(15,19,21,23) -94.1334 estimate D2E/DX2 ! ! D80 D(17,20,21,19) -24.4873 estimate D2E/DX2 ! ! D81 D(17,20,21,22) -139.0197 estimate D2E/DX2 ! ! D82 D(17,20,21,23) 94.1041 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.665904 -0.034325 0.000000 2 6 0 -2.789039 -0.666519 -1.370555 3 6 0 -2.789168 1.938231 -1.371525 4 6 0 -2.665789 1.307030 -0.000499 5 1 0 -2.587981 -0.672903 0.865211 6 1 0 -2.587839 1.946231 0.864248 7 6 0 -4.105348 -0.137766 -2.006224 8 1 0 -4.221543 -0.530388 -3.030120 9 1 0 -4.966720 -0.520147 -1.430362 10 6 0 -4.105382 1.408800 -2.006891 11 1 0 -4.221398 1.800409 -3.031208 12 1 0 -4.966881 1.791671 -1.431530 13 1 0 -2.772345 3.044318 -1.326273 14 1 0 -2.772057 -1.772561 -1.324498 15 6 0 -1.637354 1.414956 -2.272744 16 1 0 -1.659996 1.868995 -3.281053 17 6 0 -1.637364 -0.143775 -2.272323 18 1 0 -1.660491 -0.598488 -3.280341 19 8 0 -0.342436 1.787784 -1.753463 20 8 0 -0.342179 -0.516229 -1.753620 21 6 0 0.260229 0.635799 -1.134394 22 1 0 1.323305 0.635818 -1.409730 23 1 0 0.040912 0.635788 -0.057483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514349 0.000000 3 C 2.405671 2.604750 0.000000 4 C 1.341355 2.405647 1.514381 0.000000 5 H 1.078167 2.244797 3.444051 2.162323 0.000000 6 H 2.162318 3.444022 2.244834 1.078166 2.619134 7 C 2.471363 1.554453 2.538688 2.860542 3.291491 8 H 3.442051 2.196533 3.301017 3.869765 4.226398 9 H 2.752401 2.183414 3.284633 3.267624 3.309288 10 C 2.860475 2.538628 1.554479 2.471517 3.858104 11 H 3.869629 3.300781 2.196549 3.442171 4.895652 12 H 3.267726 3.284724 2.183464 2.752772 4.124113 13 H 3.353859 3.711139 1.107140 2.187967 4.319065 14 H 2.187928 1.107131 3.711129 3.353826 2.457226 15 C 2.885082 2.544182 1.553283 2.496482 3.887108 16 H 3.924256 3.369506 2.219486 3.476990 4.951152 17 C 2.496663 1.553320 2.544177 2.885078 3.320808 18 H 3.477035 2.219354 3.369337 3.924154 4.248691 19 O 3.434125 3.486558 2.480929 2.949911 4.237323 20 O 2.950782 2.481219 3.486850 3.434657 3.453469 21 C 3.209076 3.324130 3.324362 3.209026 3.717986 22 H 4.283716 4.313814 4.313951 4.283612 4.710230 23 H 2.789123 3.380648 3.381186 2.789273 3.078167 6 7 8 9 10 6 H 0.000000 7 C 3.858171 0.000000 8 H 4.895787 1.102731 0.000000 9 H 4.123994 1.104443 1.764828 0.000000 10 C 3.291688 1.546566 2.195664 2.189777 0.000000 11 H 4.226625 2.195582 2.330797 2.916023 1.102743 12 H 3.309732 2.189804 2.915986 2.311818 1.104451 13 H 2.457279 3.516374 4.216846 4.187067 2.217013 14 H 4.319023 2.216973 2.559912 2.529089 3.516315 15 C 3.320601 2.927964 3.322050 3.941942 2.482313 16 H 4.248574 3.410575 3.518740 4.479674 2.795565 17 C 3.887108 2.482295 2.720608 3.454731 2.927807 18 H 4.951079 2.795168 2.574148 3.789421 3.410040 19 O 3.452441 4.234517 4.695875 5.178315 3.790464 20 O 4.237916 3.790578 4.084008 4.635827 4.234570 21 C 3.717969 4.518490 5.004003 5.361418 4.518555 22 H 4.710117 5.515842 5.893305 6.395396 5.515863 23 H 3.078503 4.646230 5.325886 5.319526 4.646450 11 12 13 14 15 11 H 0.000000 12 H 1.764877 0.000000 13 H 2.560052 2.529069 0.000000 14 H 4.216582 4.187178 4.816879 0.000000 15 C 2.720501 3.454751 2.199735 3.513828 0.000000 16 H 2.574472 3.789750 2.537690 4.280855 1.106052 17 C 3.321594 3.941899 3.513848 2.199737 1.558731 18 H 3.517814 4.479194 4.280729 2.537587 2.251609 19 O 4.084010 4.635639 2.768723 4.331642 1.444114 20 O 4.695464 5.178611 4.331954 2.768903 2.382529 21 C 5.003919 5.361624 3.877407 3.876996 2.346007 22 H 5.893148 6.395538 4.752072 4.751794 3.180778 23 H 5.326037 5.319968 3.914749 3.913856 2.886358 16 17 18 19 20 16 H 0.000000 17 C 2.251509 0.000000 18 H 2.467483 1.106074 0.000000 19 O 2.018933 2.382640 3.124567 0.000000 20 O 3.123938 1.444050 2.018809 2.304013 0.000000 21 C 3.133079 2.345949 3.133324 1.439973 1.439967 22 H 3.731308 3.180785 3.731720 2.054232 2.054096 23 H 3.847764 2.886147 3.847730 2.085761 2.085853 21 22 23 21 C 0.000000 22 H 1.098153 0.000000 23 H 1.099016 1.863627 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 0.600774 0.670127 1.470009 2 6 0 0.723909 1.302321 0.099454 3 6 0 0.724038 -1.302429 0.098484 4 6 0 0.600659 -0.671228 1.469510 5 1 0 0.522851 1.308705 2.335220 6 1 0 0.522709 -1.310429 2.334257 7 6 0 2.040218 0.773568 -0.536215 8 1 0 2.156413 1.166190 -1.560111 9 1 0 2.901590 1.155949 0.039647 10 6 0 2.040252 -0.772998 -0.536882 11 1 0 2.156268 -1.164607 -1.561199 12 1 0 2.901751 -1.155869 0.038479 13 1 0 0.707215 -2.408516 0.143736 14 1 0 0.706927 2.408363 0.145511 15 6 0 -0.427776 -0.779154 -0.802735 16 1 0 -0.405134 -1.233193 -1.811044 17 6 0 -0.427766 0.779577 -0.802314 18 1 0 -0.404639 1.234290 -1.810332 19 8 0 -1.722694 -1.151982 -0.283454 20 8 0 -1.722951 1.152031 -0.283611 21 6 0 -2.325359 0.000003 0.335615 22 1 0 -3.388435 -0.000015 0.060279 23 1 0 -2.106042 0.000014 1.412526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269197 1.1689793 1.0615852 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.135298331555 1.266356450792 2.777914307650 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.135298331555 1.266356450792 2.777914307650 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.135298331555 1.266356450792 2.777914307650 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.135298331555 1.266356450792 2.777914307650 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.367989936437 2.461029939071 0.187940707593 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.367989936437 2.461029939071 0.187940707593 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.367989936437 2.461029939071 0.187940707593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.367989936437 2.461029939071 0.187940707593 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.368232979739 -2.461234205599 0.186107673244 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.368232979739 -2.461234205599 0.186107673244 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.368232979739 -2.461234205599 0.186107673244 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.368232979739 -2.461234205599 0.186107673244 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.135080636420 -1.268437146152 2.776971334310 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.135080636420 -1.268437146152 2.776971334310 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.135080636420 -1.268437146152 2.776971334310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.135080636420 -1.268437146152 2.776971334310 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.988045381404 2.473094007158 4.412926144810 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.988045381404 2.473094007158 4.412926144810 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.987776304885 -2.476351958132 4.411106338544 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.987776304885 -2.476351958132 4.411106338544 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.855453304225 1.461831207532 -1.013299613572 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.855453304225 1.461831207532 -1.013299613572 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.855453304225 1.461831207532 -1.013299613572 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.855453304225 1.461831207532 -1.013299613572 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.075030142477 2.203779228653 -2.948182642130 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.075030142477 2.203779228653 -2.948182642130 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.483210590127 2.184426334092 0.074921856763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.483210590127 2.184426334092 0.074921856763 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.855517120664 -1.460754978910 -1.014560060903 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.855517120664 -1.460754978910 -1.014560060903 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.855517120664 -1.460754978910 -1.014560060903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.855517120664 -1.460754978910 -1.014560060903 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.074755477739 -2.200788772658 -2.950238664162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.074755477739 -2.200788772658 -2.950238664162 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.483514186915 -2.184276555028 0.072714656640 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.483514186915 -2.184276555028 0.072714656640 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.336441806434 -4.551435710020 0.271621560209 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.336441806434 -4.551435710020 0.271621560209 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.335898917807 4.551146415309 0.274975824095 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.335898917807 4.551146415309 0.274975824095 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.808379889358 -1.472387440003 -1.516949422509 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.808379889358 -1.472387440003 -1.516949422509 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.808379889358 -1.472387440003 -1.516949422509 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.808379889358 -1.472387440003 -1.516949422509 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.765592837744 -2.330396810010 -3.422377289833 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.765592837744 -2.330396810010 -3.422377289833 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -0.808360554431 1.473187264833 -1.516153847807 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -0.808360554431 1.473187264833 -1.516153847807 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -0.808360554431 1.473187264833 -1.516153847807 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -0.808360554431 1.473187264833 -1.516153847807 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.764656730480 2.332470297402 -3.421031804826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.764656730480 2.332470297402 -3.421031804826 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.255420378586 -2.176929891083 -0.535650546498 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.255420378586 -2.176929891083 -0.535650546498 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.255420378586 -2.176929891083 -0.535650546498 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.255420378586 -2.176929891083 -0.535650546498 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.255905391274 2.177023685597 -0.535947233501 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.255905391274 2.177023685597 -0.535947233501 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.255905391274 2.177023685597 -0.535947233501 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.255905391274 2.177023685597 -0.535947233501 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.394291855003 0.000006437327 0.634220320861 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.394291855003 0.000006437327 0.634220320861 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.394291855003 0.000006437327 0.634220320861 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.394291855003 0.000006437327 0.634220320861 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.403214353452 -0.000029168975 0.113910686337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.403214353452 -0.000029168975 0.113910686337 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.979842788714 0.000027162734 2.669287180353 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.979842788714 0.000027162734 2.669287180353 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3987980333 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580886124 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14336 -10.27059 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06222 -0.97497 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63567 -0.60868 -0.59305 Alpha occ. eigenvalues -- -0.59198 -0.52571 -0.49656 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46111 -0.43031 -0.42450 -0.41247 -0.39981 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37523 -0.34913 -0.34171 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30441 -0.26337 -0.25403 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01464 0.07641 0.09036 0.11844 0.12090 Alpha virt. eigenvalues -- 0.13807 0.13863 0.14088 0.15924 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18110 0.18349 0.19329 0.20296 Alpha virt. eigenvalues -- 0.20976 0.22031 0.22512 0.23270 0.23914 Alpha virt. eigenvalues -- 0.25363 0.28703 0.30580 0.34317 0.40800 Alpha virt. eigenvalues -- 0.41237 0.48276 0.50694 0.52658 0.53345 Alpha virt. eigenvalues -- 0.53516 0.56054 0.56512 0.58067 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63635 0.64229 0.65561 Alpha virt. eigenvalues -- 0.68562 0.68665 0.70674 0.73101 0.74874 Alpha virt. eigenvalues -- 0.79250 0.80415 0.81913 0.82141 0.84076 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85278 0.85970 0.86769 Alpha virt. eigenvalues -- 0.88538 0.89104 0.90077 0.91516 0.93343 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97231 0.98346 1.01661 Alpha virt. eigenvalues -- 1.06267 1.10889 1.11575 1.14434 1.17303 Alpha virt. eigenvalues -- 1.19066 1.21365 1.26271 1.28296 1.30354 Alpha virt. eigenvalues -- 1.39416 1.39424 1.47793 1.48992 1.50923 Alpha virt. eigenvalues -- 1.58536 1.62198 1.64343 1.68470 1.70452 Alpha virt. eigenvalues -- 1.70813 1.71070 1.74898 1.75298 1.76024 Alpha virt. eigenvalues -- 1.80415 1.82725 1.83032 1.86338 1.86747 Alpha virt. eigenvalues -- 1.92174 1.95434 1.96243 1.96578 1.98464 Alpha virt. eigenvalues -- 2.02642 2.03330 2.05957 2.06130 2.10108 Alpha virt. eigenvalues -- 2.10346 2.13524 2.20947 2.21997 2.22736 Alpha virt. eigenvalues -- 2.24046 2.27073 2.29014 2.30057 2.36054 Alpha virt. eigenvalues -- 2.39371 2.40471 2.43589 2.43883 2.46794 Alpha virt. eigenvalues -- 2.47786 2.54227 2.59413 2.61428 2.65745 Alpha virt. eigenvalues -- 2.66303 2.69372 2.69575 2.70083 2.74809 Alpha virt. eigenvalues -- 2.77564 2.84218 2.86884 2.89206 2.92718 Alpha virt. eigenvalues -- 2.97419 3.13471 4.00053 4.17369 4.18046 Alpha virt. eigenvalues -- 4.26866 4.30016 4.42951 4.43206 4.56434 Alpha virt. eigenvalues -- 4.56628 4.71905 4.98232 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14336 -10.27059 -10.23983 -10.23965 1 1 C 1S 0.00000 -0.00002 -0.00006 -0.00012 0.00020 2 2S -0.00003 -0.00006 -0.00013 -0.00028 0.00057 3 2PX -0.00004 0.00001 0.00006 0.00000 0.00004 4 2PY 0.00003 0.00003 0.00004 0.00007 0.00006 5 2PZ -0.00002 0.00002 0.00002 0.00017 -0.00024 6 3S 0.00002 0.00029 0.00100 0.00001 -0.00293 7 3PX 0.00001 -0.00004 -0.00004 0.00002 0.00005 8 3PY 0.00001 -0.00009 0.00010 -0.00047 0.00225 9 3PZ -0.00009 -0.00018 -0.00053 -0.00041 0.00102 10 4XX 0.00003 -0.00004 -0.00011 -0.00009 0.00016 11 4YY 0.00003 -0.00002 -0.00005 -0.00009 0.00020 12 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 0.00015 13 4XY -0.00002 0.00001 -0.00001 0.00007 -0.00009 14 4XZ 0.00002 0.00001 -0.00001 0.00008 -0.00011 15 4YZ 0.00000 0.00000 -0.00003 -0.00003 -0.00008 16 2 C 1S 0.00002 0.00000 0.00005 0.00136 -0.00130 17 2S 0.00009 0.00002 0.00020 -0.00025 0.00046 18 2PX -0.00007 -0.00001 0.00003 0.00007 0.00021 19 2PY -0.00002 0.00001 -0.00003 0.00004 -0.00002 20 2PZ 0.00002 0.00000 0.00000 -0.00001 0.00030 21 3S 0.00008 -0.00011 -0.00135 0.00355 -0.00600 22 3PX 0.00038 0.00012 0.00021 -0.00186 0.00272 23 3PY 0.00012 0.00011 0.00075 -0.00052 0.00162 24 3PZ -0.00022 -0.00014 -0.00046 -0.00055 0.00018 25 4XX 0.00001 -0.00002 0.00001 -0.00022 0.00012 26 4YY 0.00003 -0.00001 0.00002 -0.00013 0.00020 27 4ZZ 0.00002 0.00001 0.00004 -0.00025 0.00025 28 4XY -0.00003 -0.00001 -0.00003 0.00002 -0.00008 29 4XZ -0.00002 0.00001 0.00003 -0.00006 0.00006 30 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 31 3 C 1S 0.00000 0.00002 0.00005 0.00131 0.00135 32 2S -0.00001 0.00009 0.00020 -0.00023 -0.00047 33 2PX 0.00001 -0.00007 0.00003 0.00007 -0.00021 34 2PY -0.00001 0.00002 0.00003 -0.00004 -0.00002 35 2PZ -0.00001 0.00002 0.00000 0.00000 -0.00030 36 3S -0.00013 0.00006 -0.00135 0.00331 0.00614 37 3PX 0.00003 0.00040 0.00021 -0.00176 -0.00279 38 3PY -0.00008 -0.00014 -0.00075 0.00045 0.00163 39 3PZ -0.00009 -0.00024 -0.00046 -0.00054 -0.00020 40 4XX -0.00002 0.00001 0.00001 -0.00021 -0.00013 41 4YY -0.00001 0.00003 0.00002 -0.00012 -0.00021 42 4ZZ 0.00000 0.00003 0.00004 -0.00024 -0.00026 43 4XY 0.00000 0.00003 0.00003 -0.00001 -0.00008 44 4XZ 0.00001 -0.00001 0.00003 -0.00006 -0.00007 45 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 46 4 C 1S -0.00002 0.00000 -0.00006 -0.00012 -0.00021 47 2S -0.00005 -0.00004 -0.00013 -0.00026 -0.00058 48 2PX 0.00002 -0.00004 0.00006 0.00001 -0.00004 49 2PY -0.00002 -0.00004 -0.00004 -0.00007 0.00006 50 2PZ 0.00002 -0.00001 0.00002 0.00016 0.00025 51 3S 0.00028 0.00008 0.00100 -0.00010 0.00293 52 3PX -0.00004 0.00000 -0.00004 0.00002 -0.00005 53 3PY 0.00009 0.00001 -0.00010 0.00039 0.00226 54 3PZ -0.00015 -0.00013 -0.00053 -0.00037 -0.00103 55 4XX -0.00004 0.00002 -0.00011 -0.00009 -0.00017 56 4YY -0.00003 0.00003 -0.00005 -0.00008 -0.00020 57 4ZZ -0.00002 0.00002 -0.00002 -0.00008 -0.00015 58 4XY -0.00001 0.00002 0.00001 -0.00006 -0.00009 59 4XZ 0.00000 0.00002 -0.00001 0.00008 0.00011 60 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00007 61 5 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 62 2S 0.00006 0.00006 0.00000 0.00028 -0.00061 63 6 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 64 2S 0.00005 0.00007 0.00000 0.00026 0.00062 65 7 C 1S 0.00003 0.00000 -0.00001 -0.00007 0.00007 66 2S 0.00014 0.00001 -0.00005 -0.00017 0.00019 67 2PX -0.00004 0.00000 -0.00001 0.00011 -0.00014 68 2PY -0.00001 -0.00002 0.00002 0.00002 0.00004 69 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 70 3S -0.00082 0.00003 0.00020 0.00046 -0.00042 71 3PX 0.00050 -0.00006 -0.00024 -0.00042 0.00082 72 3PY 0.00002 -0.00011 -0.00011 0.00010 -0.00040 73 3PZ 0.00010 -0.00006 -0.00002 -0.00041 0.00079 74 4XX 0.00002 0.00000 0.00003 0.00001 0.00000 75 4YY 0.00005 0.00001 -0.00002 -0.00005 0.00008 76 4ZZ 0.00006 0.00002 -0.00001 -0.00005 0.00008 77 4XY 0.00001 0.00002 0.00001 -0.00002 -0.00003 78 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 79 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 80 8 H 1S 0.00007 -0.00001 -0.00003 -0.00005 0.00010 81 2S 0.00005 0.00000 0.00000 -0.00037 0.00048 82 9 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 83 2S -0.00014 0.00003 0.00009 0.00042 -0.00059 84 10 C 1S 0.00000 0.00003 -0.00001 -0.00007 -0.00007 85 2S -0.00003 0.00014 -0.00005 -0.00016 -0.00019 86 2PX 0.00001 -0.00004 -0.00001 0.00010 0.00014 87 2PY 0.00002 0.00001 -0.00002 -0.00002 0.00004 88 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 89 3S 0.00022 -0.00079 0.00020 0.00044 0.00043 90 3PX -0.00018 0.00047 -0.00024 -0.00039 -0.00083 91 3PY 0.00011 0.00001 0.00011 -0.00008 -0.00040 92 3PZ -0.00008 0.00008 -0.00002 -0.00038 -0.00081 93 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 94 4YY 0.00000 0.00005 -0.00002 -0.00005 -0.00009 95 4ZZ 0.00000 0.00006 -0.00001 -0.00005 -0.00008 96 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00003 97 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00006 98 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 99 11 H 1S -0.00002 0.00007 -0.00003 -0.00005 -0.00010 100 2S -0.00001 0.00005 0.00000 -0.00035 -0.00050 101 12 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 102 2S 0.00007 -0.00013 0.00009 0.00040 0.00060 103 13 H 1S 0.00000 0.00002 0.00001 -0.00017 -0.00015 104 2S -0.00001 -0.00006 -0.00021 0.00004 0.00002 105 14 H 1S 0.00002 0.00000 0.00001 -0.00017 0.00015 106 2S -0.00006 -0.00003 -0.00021 0.00005 -0.00002 107 15 C 1S -0.00001 0.00000 -0.00021 0.68866 0.71590 108 2S 0.00002 0.00016 -0.00042 0.03436 0.03710 109 2PX 0.00007 -0.00030 0.00001 -0.00036 -0.00026 110 2PY 0.00001 -0.00013 -0.00015 0.00010 -0.00003 111 2PZ -0.00004 0.00011 -0.00003 0.00038 0.00046 112 3S 0.00052 -0.00183 0.00126 -0.01015 -0.02577 113 3PX -0.00060 0.00138 -0.00063 -0.00022 0.00000 114 3PY 0.00002 0.00047 0.00049 0.00082 -0.00483 115 3PZ 0.00028 -0.00028 0.00088 -0.00150 -0.00473 116 4XX -0.00007 0.00023 0.00008 -0.00602 -0.00597 117 4YY -0.00007 0.00007 -0.00008 -0.00628 -0.00589 118 4ZZ -0.00002 0.00005 -0.00008 -0.00596 -0.00581 119 4XY 0.00000 0.00010 -0.00004 0.00005 -0.00001 120 4XZ 0.00001 -0.00008 -0.00013 -0.00006 -0.00004 121 4YZ -0.00001 -0.00005 0.00001 0.00012 -0.00001 122 16 H 1S -0.00001 0.00011 0.00005 -0.00020 0.00013 123 2S 0.00007 0.00008 0.00024 0.00148 0.00100 124 17 C 1S 0.00000 -0.00001 -0.00021 0.71555 -0.68903 125 2S 0.00015 0.00005 -0.00042 0.03575 -0.03576 126 2PX -0.00031 -0.00001 0.00001 -0.00037 0.00024 127 2PY 0.00013 0.00002 0.00015 -0.00010 -0.00003 128 2PZ 0.00012 -0.00001 -0.00003 0.00039 -0.00045 129 3S -0.00190 0.00008 0.00127 -0.01113 0.02536 130 3PX 0.00148 -0.00025 -0.00063 -0.00022 -0.00001 131 3PY -0.00045 -0.00013 -0.00049 -0.00063 -0.00486 132 3PZ -0.00034 0.00020 0.00088 -0.00168 0.00466 133 4XX 0.00024 -0.00002 0.00008 -0.00624 0.00573 134 4YY 0.00008 -0.00005 -0.00008 -0.00650 0.00565 135 4ZZ 0.00006 -0.00001 -0.00008 -0.00618 0.00557 136 4XY -0.00009 -0.00002 0.00004 -0.00005 -0.00001 137 4XZ -0.00008 0.00000 -0.00013 -0.00006 0.00004 138 4YZ 0.00005 0.00002 -0.00001 -0.00012 -0.00001 139 18 H 1S 0.00011 0.00002 0.00005 -0.00019 -0.00013 140 2S 0.00006 0.00008 0.00024 0.00152 -0.00095 141 19 O 1S -0.11900 0.98556 -0.00010 -0.00006 -0.00019 142 2S -0.00304 0.02553 -0.00015 -0.00011 -0.00066 143 2PX -0.00004 0.00034 0.00009 -0.00008 -0.00006 144 2PY -0.00011 0.00078 -0.00002 0.00000 -0.00002 145 2PZ 0.00000 0.00012 -0.00005 0.00006 -0.00001 146 3S -0.00160 0.01303 0.00202 0.00112 0.00550 147 3PX -0.00017 0.00037 -0.00064 0.00057 0.00152 148 3PY 0.00008 0.00045 0.00003 -0.00035 0.00063 149 3PZ 0.00002 -0.00010 0.00033 -0.00035 -0.00001 150 4XX 0.00100 -0.00816 -0.00025 -0.00035 -0.00056 151 4YY 0.00094 -0.00822 -0.00052 -0.00003 -0.00049 152 4ZZ 0.00099 -0.00814 -0.00010 -0.00016 -0.00041 153 4XY -0.00001 0.00000 0.00015 -0.00008 -0.00009 154 4XZ 0.00002 0.00003 0.00016 0.00019 0.00027 155 4YZ 0.00001 -0.00003 -0.00023 0.00000 0.00009 156 20 O 1S 0.98556 0.11900 -0.00010 -0.00007 0.00018 157 2S 0.02552 0.00313 -0.00015 -0.00013 0.00066 158 2PX 0.00034 0.00004 0.00009 -0.00008 0.00005 159 2PY -0.00078 -0.00008 0.00002 0.00000 -0.00002 160 2PZ 0.00011 0.00003 -0.00005 0.00006 0.00001 161 3S 0.01304 0.00155 0.00201 0.00133 -0.00545 162 3PX 0.00040 -0.00008 -0.00064 0.00063 -0.00150 163 3PY -0.00041 -0.00018 -0.00003 0.00033 0.00064 164 3PZ -0.00010 0.00000 0.00033 -0.00035 0.00000 165 4XX -0.00817 -0.00097 -0.00025 -0.00037 0.00055 166 4YY -0.00821 -0.00104 -0.00052 -0.00005 0.00048 167 4ZZ -0.00814 -0.00098 -0.00010 -0.00018 0.00040 168 4XY 0.00000 0.00001 -0.00015 0.00008 -0.00009 169 4XZ 0.00003 0.00003 0.00016 0.00020 -0.00026 170 4YZ 0.00003 0.00000 0.00023 0.00000 0.00009 171 21 C 1S 0.00002 0.00002 0.99307 0.00008 0.00000 172 2S 0.00021 0.00026 0.04861 -0.00070 -0.00001 173 2PX 0.00010 0.00013 0.00070 -0.00006 0.00000 174 2PY 0.00032 -0.00025 0.00000 0.00000 0.00018 175 2PZ -0.00013 -0.00017 -0.00055 -0.00008 0.00000 176 3S -0.00182 -0.00231 -0.01442 0.00287 0.00005 177 3PX -0.00035 -0.00045 -0.00115 0.00176 0.00003 178 3PY -0.00087 0.00068 0.00000 0.00000 0.00002 179 3PZ 0.00049 0.00062 0.00023 -0.00023 0.00000 180 4XX 0.00007 0.00009 -0.00870 0.00004 0.00000 181 4YY 0.00025 0.00032 -0.00876 -0.00007 0.00000 182 4ZZ 0.00008 0.00010 -0.00873 -0.00012 0.00000 183 4XY 0.00011 -0.00009 0.00000 0.00000 0.00001 184 4XZ -0.00006 -0.00007 0.00003 -0.00019 0.00000 185 4YZ -0.00014 0.00011 0.00000 0.00000 0.00002 186 22 H 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-0.00004 0.00003 0.00014 16 2 C 1S -0.64493 0.75538 -0.01218 -0.01214 -0.00835 17 2S -0.03502 0.03838 -0.00073 -0.00074 -0.00038 18 2PX -0.00011 0.00002 -0.00008 0.00011 0.00003 19 2PY 0.00081 -0.00029 0.00002 -0.00002 -0.00002 20 2PZ 0.00004 0.00002 0.00001 -0.00014 -0.00006 21 3S 0.02890 -0.01715 0.00257 0.00355 0.00123 22 3PX -0.00062 0.00034 0.00120 0.00119 -0.00032 23 3PY -0.00970 0.00208 -0.00001 -0.00031 -0.00001 24 3PZ -0.00007 0.00000 -0.00064 -0.00059 0.00120 25 4XX 0.00530 -0.00675 -0.00010 -0.00008 -0.00001 26 4YY 0.00506 -0.00644 0.00005 -0.00003 0.00010 27 4ZZ 0.00519 -0.00668 -0.00005 -0.00003 -0.00014 28 4XY 0.00005 -0.00003 0.00004 0.00004 0.00002 29 4XZ 0.00001 0.00000 0.00006 0.00008 0.00000 30 4YZ -0.00005 0.00001 -0.00001 -0.00001 0.00003 31 3 C 1S 0.75585 0.64439 -0.01234 0.01197 -0.00836 32 2S 0.04063 0.03238 -0.00074 0.00072 -0.00038 33 2PX 0.00011 0.00000 -0.00008 -0.00011 0.00003 34 2PY 0.00085 0.00016 -0.00002 -0.00002 0.00002 35 2PZ -0.00004 0.00002 0.00001 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0.46067 177 3PX 0.23984 178 3PY 0.11454 179 3PZ 0.23534 180 4XX 0.01269 181 4YY 0.00213 182 4ZZ 0.01379 183 4XY 0.01652 184 4XZ 0.00732 185 4YZ 0.01948 186 22 H 1S 0.53927 187 2S 0.31519 188 23 H 1S 0.53952 189 2S 0.32551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947652 0.358603 -0.042517 0.660050 0.369107 -0.046770 2 C 0.358603 5.078359 0.006073 -0.042514 -0.044148 0.005174 3 C -0.042517 0.006073 5.078249 0.358595 0.005174 -0.044143 4 C 0.660050 -0.042514 0.358595 4.947623 -0.046769 0.369111 5 H 0.369107 -0.044148 0.005174 -0.046769 0.589131 -0.006060 6 H -0.046770 0.005174 -0.044143 0.369111 -0.006060 0.589123 7 C -0.031783 0.324288 -0.043291 -0.031493 0.003129 -0.000074 8 H 0.005333 -0.035460 0.001163 0.000989 -0.000189 0.000019 9 H -0.004831 -0.025621 0.001583 0.002186 0.000596 -0.000019 10 C -0.031485 -0.043306 0.324330 -0.031771 -0.000074 0.003128 11 H 0.000990 0.001163 -0.035461 0.005332 0.000019 -0.000189 12 H 0.002185 0.001586 -0.025618 -0.004827 -0.000019 0.000595 13 H 0.005950 0.000118 0.369028 -0.036213 -0.000128 -0.005898 14 H -0.036215 0.369023 0.000119 0.005950 -0.005899 -0.000128 15 C -0.027353 -0.047088 0.340586 -0.026556 0.000099 0.002319 16 H 0.000678 0.002814 -0.057012 0.005470 0.000017 -0.000168 17 C -0.026543 0.340571 -0.047085 -0.027354 0.002319 0.000099 18 H 0.005470 -0.057035 0.002811 0.000678 -0.000168 0.000017 19 O -0.001083 0.000023 -0.050817 0.005854 -0.000030 0.000197 20 O 0.005837 -0.050776 0.000031 -0.001080 0.000197 -0.000030 21 C -0.000455 -0.000451 -0.000440 -0.000460 -0.000157 -0.000157 22 H 0.000435 -0.000392 -0.000393 0.000436 -0.000003 -0.000003 23 H 0.001996 0.002882 0.002881 0.001982 0.000420 0.000418 7 8 9 10 11 12 1 C -0.031783 0.005333 -0.004831 -0.031485 0.000990 0.002185 2 C 0.324288 -0.035460 -0.025621 -0.043306 0.001163 0.001586 3 C -0.043291 0.001163 0.001583 0.324330 -0.035461 -0.025618 4 C -0.031493 0.000989 0.002186 -0.031771 0.005332 -0.004827 5 H 0.003129 -0.000189 0.000596 -0.000074 0.000019 -0.000019 6 H -0.000074 0.000019 -0.000019 0.003128 -0.000189 0.000595 7 C 5.119590 0.360641 0.365774 0.350656 -0.033268 -0.031498 8 H 0.360641 0.608053 -0.037341 -0.033260 -0.008948 0.004489 9 H 0.365774 -0.037341 0.590335 -0.031498 0.004491 -0.010912 10 C 0.350656 -0.033260 -0.031498 5.119559 0.360644 0.365772 11 H -0.033268 -0.008948 0.004491 0.360644 0.608058 -0.037337 12 H -0.031498 0.004489 -0.010912 0.365772 -0.037337 0.590327 13 H 0.005142 -0.000145 -0.000131 -0.035487 -0.001909 -0.002447 14 H -0.035482 -0.001912 -0.002447 0.005143 -0.000145 -0.000131 15 C -0.015256 0.001407 0.000212 -0.036227 -0.004650 0.003856 16 H 0.000281 -0.000350 0.000020 0.000324 0.005100 -0.000217 17 C -0.036217 -0.004650 0.003855 -0.015260 0.001407 0.000212 18 H 0.000323 0.005103 -0.000217 0.000280 -0.000351 0.000020 19 O 0.000216 0.000001 0.000001 0.002985 0.000057 -0.000063 20 O 0.002982 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000110 -0.000003 0.000002 -0.000109 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.005950 -0.036215 -0.027353 0.000678 -0.026543 0.005470 2 C 0.000118 0.369023 -0.047088 0.002814 0.340571 -0.057035 3 C 0.369028 0.000119 0.340586 -0.057012 -0.047085 0.002811 4 C -0.036213 0.005950 -0.026556 0.005470 -0.027354 0.000678 5 H -0.000128 -0.005899 0.000099 0.000017 0.002319 -0.000168 6 H -0.005898 -0.000128 0.002319 -0.000168 0.000099 0.000017 7 C 0.005142 -0.035482 -0.015256 0.000281 -0.036217 0.000323 8 H -0.000145 -0.001912 0.001407 -0.000350 -0.004650 0.005103 9 H -0.000131 -0.002447 0.000212 0.000020 0.003855 -0.000217 10 C -0.035487 0.005143 -0.036227 0.000324 -0.015260 0.000280 11 H -0.001909 -0.000145 -0.004650 0.005100 0.001407 -0.000351 12 H -0.002447 -0.000131 0.003856 -0.000217 0.000212 0.000020 13 H 0.604999 0.000002 -0.035638 -0.003872 0.005010 -0.000145 14 H 0.000002 0.605012 0.005011 -0.000145 -0.035646 -0.003870 15 C -0.035638 0.005011 4.900804 0.365944 0.324427 -0.032242 16 H -0.003872 -0.000145 0.365944 0.615745 -0.032256 -0.004911 17 C 0.005010 -0.035646 0.324427 -0.032256 4.900699 0.365964 18 H -0.000145 -0.003870 -0.032242 -0.004911 0.365964 0.615742 19 O 0.000563 -0.000059 0.239146 -0.042973 -0.036115 0.002223 20 O -0.000059 0.000564 -0.036144 0.002222 0.239179 -0.042980 21 C -0.000357 -0.000357 -0.054755 0.006335 -0.054747 0.006339 22 H -0.000002 -0.000002 0.003502 0.000138 0.003509 0.000137 23 H 0.000105 0.000106 0.000771 -0.000474 0.000757 -0.000474 19 20 21 22 23 1 C -0.001083 0.005837 -0.000455 0.000435 0.001996 2 C 0.000023 -0.050776 -0.000451 -0.000392 0.002882 3 C -0.050817 0.000031 -0.000440 -0.000393 0.002881 4 C 0.005854 -0.001080 -0.000460 0.000436 0.001982 5 H -0.000030 0.000197 -0.000157 -0.000003 0.000420 6 H 0.000197 -0.000030 -0.000157 -0.000003 0.000418 7 C 0.000216 0.002982 -0.000067 0.000013 -0.000110 8 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 9 H 0.000001 -0.000063 0.000002 0.000000 0.000002 10 C 0.002985 0.000216 -0.000067 0.000013 -0.000109 11 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 12 H -0.000063 0.000001 0.000002 0.000000 0.000002 13 H 0.000563 -0.000059 -0.000357 -0.000002 0.000105 14 H -0.000059 0.000564 -0.000357 -0.000002 0.000106 15 C 0.239146 -0.036144 -0.054755 0.003502 0.000771 16 H -0.042973 0.002222 0.006335 0.000138 -0.000474 17 C -0.036115 0.239179 -0.054747 0.003509 0.000757 18 H 0.002223 -0.042980 0.006339 0.000137 -0.000474 19 O 8.276400 -0.048586 0.254587 -0.033362 -0.049119 20 O -0.048586 8.276307 0.254603 -0.033369 -0.049093 21 C 0.254587 0.254603 4.665071 0.363697 0.353322 22 H -0.033362 -0.033369 0.363697 0.608116 -0.058014 23 H -0.049119 -0.049093 0.353322 -0.058014 0.656778 Mulliken charges: 1 1 C -0.115251 2 C -0.143887 3 C -0.143844 4 C -0.115220 5 H 0.133438 6 H 0.133440 7 C -0.274499 8 H 0.135007 9 H 0.144023 10 C -0.274507 11 H 0.135006 12 H 0.144021 13 H 0.131516 14 H 0.131510 15 C 0.127828 16 H 0.137290 17 C 0.127865 18 H 0.137284 19 O -0.520043 20 O -0.520016 21 C 0.208520 22 H 0.145543 23 H 0.134978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018187 2 C -0.012377 3 C -0.012329 4 C 0.018220 7 C 0.004531 10 C 0.004520 15 C 0.265118 17 C 0.265149 19 O -0.520043 20 O -0.520016 21 C 0.489040 Electronic spatial extent (au): = 1341.5542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7078 Y= 0.0003 Z= 0.1986 Tot= 1.7193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1541 YY= -66.7131 ZZ= -61.9963 XY= 0.0005 XZ= -2.0754 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1996 YY= -1.7586 ZZ= 2.9582 XY= 0.0005 XZ= -2.0754 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7872 YYY= -0.0022 ZZZ= -1.9870 XYY= 6.9870 XXY= -0.0017 XXZ= 3.6094 XZZ= -5.4058 YZZ= 0.0014 YYZ= 1.8676 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7667 YYYY= -449.8631 ZZZZ= -349.8917 XXXY= 0.0037 XXXZ= -5.3699 YYYX= -0.0041 YYYZ= -0.0072 ZZZX= 2.1477 ZZZY= 0.0019 XXYY= -251.4126 XXZZ= -221.3329 YYZZ= -127.8371 XXYZ= 0.0021 YYXZ= 1.2548 ZZXY= 0.0047 N-N= 6.733987980333D+02 E-N=-2.512016262512D+03 KE= 4.958021156833D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143381 29.026933 2 O -19.143364 29.026895 3 O -10.270591 15.889596 4 O -10.239827 15.887621 5 O -10.239648 15.895889 6 O -10.194636 15.894892 7 O -10.194608 15.886172 8 O -10.189204 15.882904 9 O -10.189013 15.889558 10 O -10.184183 15.875336 11 O -10.183347 15.888554 12 O -1.062224 2.255705 13 O -0.974970 2.721657 14 O -0.862054 1.367262 15 O -0.749319 1.502983 16 O -0.749016 1.587929 17 O -0.740845 1.500559 18 O -0.635668 1.702834 19 O -0.608683 1.633247 20 O -0.593049 1.371616 21 O -0.591983 1.505029 22 O -0.525708 0.966515 23 O -0.496561 1.162514 24 O -0.496078 1.535485 25 O -0.476890 1.404466 26 O -0.461108 1.153837 27 O -0.430311 1.516269 28 O -0.424501 1.176252 29 O -0.412466 1.269352 30 O -0.399812 1.305269 31 O -0.388182 1.491098 32 O -0.380015 1.268904 33 O -0.375233 1.496474 34 O -0.349126 1.575659 35 O -0.341713 1.545814 36 O -0.317005 2.236812 37 O -0.306493 1.454498 38 O -0.304414 1.567408 39 O -0.263373 1.625919 40 O -0.254029 2.189909 41 O -0.232299 1.765433 42 V 0.014641 1.386269 43 V 0.076412 0.914632 44 V 0.090357 1.350512 45 V 0.118440 0.915317 46 V 0.120900 1.818339 47 V 0.138068 1.112841 48 V 0.138635 1.072322 49 V 0.140880 1.174182 50 V 0.159243 1.440261 51 V 0.160334 1.268323 52 V 0.164328 1.640033 53 V 0.181100 1.309693 54 V 0.183492 1.195972 55 V 0.193295 1.293661 56 V 0.202962 1.864925 57 V 0.209758 1.604942 58 V 0.220311 1.615842 59 V 0.225122 1.275781 60 V 0.232705 2.131186 61 V 0.239135 1.404496 62 V 0.253632 1.723271 63 V 0.287028 2.019321 64 V 0.305803 2.089561 65 V 0.343172 1.933197 66 V 0.408002 2.415478 67 V 0.412370 1.912731 68 V 0.482756 1.607592 69 V 0.506945 2.122337 70 V 0.526581 1.946479 71 V 0.533455 1.863674 72 V 0.535161 2.535440 73 V 0.560539 2.156882 74 V 0.565117 2.151203 75 V 0.580667 1.931007 76 V 0.598600 2.466401 77 V 0.604602 2.212018 78 V 0.615486 2.524721 79 V 0.636346 2.137951 80 V 0.642289 2.751785 81 V 0.655606 2.567245 82 V 0.685616 2.595717 83 V 0.686647 2.198229 84 V 0.706743 2.310085 85 V 0.731013 2.093279 86 V 0.748742 2.239267 87 V 0.792497 2.422604 88 V 0.804154 2.459107 89 V 0.819129 2.390446 90 V 0.821411 2.793022 91 V 0.840760 2.597120 92 V 0.842276 2.616669 93 V 0.850304 2.702252 94 V 0.852782 2.618815 95 V 0.859700 2.396790 96 V 0.867692 2.727297 97 V 0.885376 2.435733 98 V 0.891041 2.855406 99 V 0.900766 2.620566 100 V 0.915162 2.574289 101 V 0.933427 2.637432 102 V 0.947352 2.710143 103 V 0.952839 2.742729 104 V 0.972309 2.645999 105 V 0.983462 2.473180 106 V 1.016606 2.588827 107 V 1.062671 2.431204 108 V 1.108887 2.953800 109 V 1.115751 2.582198 110 V 1.144344 2.617963 111 V 1.173030 2.460771 112 V 1.190656 2.699893 113 V 1.213651 2.298749 114 V 1.262711 2.375877 115 V 1.282957 2.653130 116 V 1.303542 2.449225 117 V 1.394164 2.872506 118 V 1.394241 2.968975 119 V 1.477925 2.625221 120 V 1.489921 2.640445 121 V 1.509232 2.693465 122 V 1.585360 2.838531 123 V 1.621982 2.816924 124 V 1.643432 2.805816 125 V 1.684702 2.915424 126 V 1.704522 2.920656 127 V 1.708134 3.023077 128 V 1.710696 3.001145 129 V 1.748985 3.081540 130 V 1.752983 3.012882 131 V 1.760239 3.011868 132 V 1.804145 3.120161 133 V 1.827249 3.128715 134 V 1.830316 3.007412 135 V 1.863376 3.133909 136 V 1.867466 3.528789 137 V 1.921745 3.403016 138 V 1.954344 3.383138 139 V 1.962435 3.270927 140 V 1.965777 3.689316 141 V 1.984639 3.644439 142 V 2.026421 3.627382 143 V 2.033300 3.577102 144 V 2.059570 3.696932 145 V 2.061298 3.435823 146 V 2.101081 3.471517 147 V 2.103459 3.448402 148 V 2.135243 3.676495 149 V 2.209472 3.850583 150 V 2.219966 3.608524 151 V 2.227361 3.693650 152 V 2.240465 3.929365 153 V 2.270729 3.666057 154 V 2.290140 3.603464 155 V 2.300568 3.686159 156 V 2.360542 3.795055 157 V 2.393714 3.832744 158 V 2.404708 3.766942 159 V 2.435887 3.868898 160 V 2.438831 3.878419 161 V 2.467938 3.905542 162 V 2.477858 3.933217 163 V 2.542267 4.019914 164 V 2.594131 4.087727 165 V 2.614280 4.249542 166 V 2.657450 4.208919 167 V 2.663030 4.129053 168 V 2.693717 4.168596 169 V 2.695750 4.199847 170 V 2.700827 4.188729 171 V 2.748095 4.371787 172 V 2.775642 4.305511 173 V 2.842176 4.448562 174 V 2.868840 4.656435 175 V 2.892059 4.605649 176 V 2.927184 4.640471 177 V 2.974187 4.520313 178 V 3.134711 5.056548 179 V 4.000531 10.710793 180 V 4.173685 10.585956 181 V 4.180459 10.210032 182 V 4.268662 10.215694 183 V 4.300160 10.339653 184 V 4.429508 10.540667 185 V 4.432058 10.746470 186 V 4.564344 10.571572 187 V 4.566278 10.657401 188 V 4.719053 11.136433 189 V 4.982315 11.914980 Total kinetic energy from orbitals= 4.958021156833D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484743 0.003005333 -0.006791783 2 6 -0.001104218 -0.001560189 -0.004349736 3 6 -0.001106468 0.001542857 -0.004358578 4 6 0.000425061 -0.003002063 -0.006795764 5 1 0.000523519 0.000145131 0.007349087 6 1 0.000522561 -0.000138172 0.007347406 7 6 -0.008720382 -0.008338808 -0.000685228 8 1 0.001660416 0.000840410 0.002896588 9 1 0.005074555 0.001274443 -0.003086370 10 6 -0.008718136 0.008340385 -0.000702436 11 1 0.001658655 -0.000827170 0.002909728 12 1 0.005078097 -0.001280089 -0.003089497 13 1 0.000219037 -0.008756555 -0.001306613 14 1 0.000217744 0.008748117 -0.001312993 15 6 0.013462340 0.006318601 0.003718124 16 1 -0.006655743 -0.005505261 0.005096969 17 6 0.013443648 -0.006312258 0.003695329 18 1 -0.006649041 0.005528232 0.005102110 19 8 0.002061474 -0.012037073 0.005422336 20 8 0.002057020 0.012017679 0.005460564 21 6 -0.020154843 -0.000004677 -0.023248910 22 1 -0.001501214 0.000006847 0.008218403 23 1 0.007721176 -0.000005721 -0.001488737 ------------------------------------------------------------------- Cartesian Forces: Max 0.023248910 RMS 0.006501926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014017459 RMS 0.002961976 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07309 Eigenvalues --- 0.07634 0.07752 0.07843 0.07857 0.08367 Eigenvalues --- 0.08524 0.08781 0.09459 0.10154 0.10226 Eigenvalues --- 0.11378 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20526 0.23535 0.24174 Eigenvalues --- 0.25531 0.25751 0.27095 0.27427 0.28074 Eigenvalues --- 0.30086 0.32905 0.32906 0.33019 0.33022 Eigenvalues --- 0.33195 0.33196 0.33381 0.33382 0.33791 Eigenvalues --- 0.33887 0.35833 0.36037 0.36217 0.36217 Eigenvalues --- 0.38998 0.39091 0.50960 RFO step: Lambda=-7.60695212D-03 EMin= 3.63903501D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03193154 RMS(Int)= 0.00079677 Iteration 2 RMS(Cart)= 0.00076730 RMS(Int)= 0.00031462 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 -0.00007 0.00000 -0.00160 -0.00174 2.85997 R2 2.53479 -0.00473 0.00000 -0.01001 -0.01034 2.52445 R3 2.03744 0.00585 0.00000 0.01582 0.01582 2.05326 R4 2.93749 0.00091 0.00000 0.00469 0.00469 2.94218 R5 2.09217 -0.00879 0.00000 -0.02611 -0.02611 2.06606 R6 2.93535 -0.00285 0.00000 -0.01029 -0.01018 2.92517 R7 2.86177 -0.00008 0.00000 -0.00165 -0.00179 2.85998 R8 2.93754 0.00090 0.00000 0.00463 0.00462 2.94216 R9 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R10 2.93528 -0.00284 0.00000 -0.01023 -0.01012 2.92516 R11 2.03744 0.00585 0.00000 0.01582 0.01582 2.05326 R12 2.08386 -0.00316 0.00000 -0.00927 -0.00927 2.07459 R13 2.08709 -0.00601 0.00000 -0.01769 -0.01769 2.06940 R14 2.92259 0.00290 0.00000 0.01420 0.01418 2.93677 R15 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R16 2.08711 -0.00601 0.00000 -0.01771 -0.01771 2.06940 R17 2.09014 -0.00677 0.00000 -0.02004 -0.02004 2.07009 R18 2.94557 -0.00409 0.00000 -0.01633 -0.01616 2.92942 R19 2.72898 -0.00609 0.00000 -0.01551 -0.01555 2.71343 R20 2.09018 -0.00678 0.00000 -0.02008 -0.02008 2.07009 R21 2.72886 -0.00608 0.00000 -0.01547 -0.01551 2.71334 R22 2.72115 -0.01401 0.00000 -0.03411 -0.03397 2.68718 R23 2.72114 -0.01402 0.00000 -0.03413 -0.03399 2.68715 R24 2.07521 -0.00351 0.00000 -0.01014 -0.01014 2.06507 R25 2.07684 -0.00300 0.00000 -0.00868 -0.00868 2.06816 A1 2.00109 -0.00010 0.00000 -0.00594 -0.00590 1.99519 A2 2.07705 0.00461 0.00000 0.03020 0.03018 2.10723 A3 2.20505 -0.00451 0.00000 -0.02426 -0.02428 2.18077 A4 1.87230 0.00144 0.00000 0.01379 0.01379 1.88609 A5 1.95861 0.00058 0.00000 0.00291 0.00281 1.96142 A6 1.90143 -0.00119 0.00000 0.00091 0.00098 1.90241 A7 1.94961 -0.00169 0.00000 -0.01079 -0.01077 1.93884 A8 1.85039 0.00146 0.00000 0.00680 0.00669 1.85708 A9 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91465 A10 1.87242 0.00144 0.00000 0.01371 0.01371 1.88613 A11 1.95861 0.00057 0.00000 0.00288 0.00278 1.96139 A12 1.90123 -0.00119 0.00000 0.00101 0.00107 1.90230 A13 1.94962 -0.00169 0.00000 -0.01082 -0.01079 1.93883 A14 1.85042 0.00146 0.00000 0.00685 0.00674 1.85715 A15 1.92731 -0.00052 0.00000 -0.01255 -0.01262 1.91469 A16 2.00109 -0.00009 0.00000 -0.00593 -0.00590 1.99519 A17 2.20504 -0.00451 0.00000 -0.02425 -0.02426 2.18077 A18 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A19 1.92604 -0.00037 0.00000 -0.01054 -0.01058 1.91546 A20 1.90651 0.00021 0.00000 0.00166 0.00172 1.90823 A21 1.91808 -0.00159 0.00000 -0.01077 -0.01078 1.90730 A22 1.85321 -0.00005 0.00000 0.00518 0.00514 1.85835 A23 1.93440 0.00067 0.00000 0.00209 0.00198 1.93638 A24 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A25 1.91813 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A26 1.92602 -0.00037 0.00000 -0.01056 -0.01060 1.91542 A27 1.90654 0.00021 0.00000 0.00166 0.00172 1.90826 A28 1.93427 0.00068 0.00000 0.00222 0.00210 1.93637 A29 1.92459 0.00121 0.00000 0.01301 0.01296 1.93754 A30 1.85326 -0.00006 0.00000 0.00514 0.00509 1.85836 A31 1.95569 -0.00292 0.00000 -0.03976 -0.04120 1.91448 A32 1.91423 0.00012 0.00000 -0.00344 -0.00355 1.91068 A33 1.94907 0.00291 0.00000 0.03664 0.03653 1.98561 A34 1.99407 -0.00023 0.00000 -0.02962 -0.03094 1.96313 A35 1.81335 0.00194 0.00000 0.04138 0.04217 1.85552 A36 1.83183 -0.00146 0.00000 0.00244 0.00219 1.83402 A37 1.91420 0.00013 0.00000 -0.00343 -0.00354 1.91066 A38 1.95543 -0.00292 0.00000 -0.03965 -0.04109 1.91435 A39 1.94944 0.00290 0.00000 0.03645 0.03634 1.98579 A40 1.99419 -0.00024 0.00000 -0.02970 -0.03101 1.96318 A41 1.83176 -0.00145 0.00000 0.00250 0.00226 1.83402 A42 1.81324 0.00195 0.00000 0.04143 0.04222 1.85546 A43 1.90005 -0.00075 0.00000 -0.01066 -0.01043 1.88962 A44 1.90005 -0.00075 0.00000 -0.01070 -0.01047 1.88959 A45 1.85466 0.00461 0.00000 0.02652 0.02620 1.88086 A46 1.87271 0.00102 0.00000 0.01707 0.01640 1.88911 A47 1.91533 0.00086 0.00000 0.00905 0.00877 1.92410 A48 1.87253 0.00103 0.00000 0.01717 0.01649 1.88903 A49 1.91547 0.00086 0.00000 0.00897 0.00869 1.92416 A50 2.02513 -0.00735 0.00000 -0.07061 -0.07059 1.95454 D1 -1.00655 -0.00103 0.00000 -0.00730 -0.00735 -1.01390 D2 3.12898 -0.00028 0.00000 -0.00513 -0.00520 3.12378 D3 0.98921 0.00083 0.00000 0.00823 0.00826 0.99747 D4 2.13537 -0.00098 0.00000 -0.00969 -0.00974 2.12563 D5 -0.01228 -0.00022 0.00000 -0.00752 -0.00760 -0.01988 D6 -2.15205 0.00088 0.00000 0.00584 0.00587 -2.14618 D7 0.00025 -0.00001 0.00000 -0.00035 -0.00035 -0.00010 D8 -3.14133 0.00007 0.00000 -0.00248 -0.00240 3.13945 D9 3.14149 -0.00007 0.00000 0.00225 0.00217 -3.13953 D10 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D11 3.09414 -0.00029 0.00000 -0.00653 -0.00635 3.08779 D12 -1.15790 -0.00045 0.00000 -0.00532 -0.00519 -1.16309 D13 0.95565 0.00018 0.00000 0.00508 0.00513 0.96079 D14 -1.03585 0.00034 0.00000 -0.00035 -0.00035 -1.03619 D15 0.99529 0.00019 0.00000 0.00086 0.00081 0.99610 D16 3.10885 0.00081 0.00000 0.01126 0.01113 3.11998 D17 1.06441 -0.00033 0.00000 -0.01744 -0.01753 1.04688 D18 3.09555 -0.00048 0.00000 -0.01623 -0.01638 3.07917 D19 -1.07408 0.00015 0.00000 -0.00583 -0.00605 -1.08013 D20 -0.93825 -0.00086 0.00000 -0.00917 -0.00913 -0.94738 D21 3.11115 0.00160 0.00000 0.06343 0.06278 -3.10926 D22 1.08498 -0.00084 0.00000 0.01332 0.01346 1.09844 D23 1.07171 0.00100 0.00000 0.01076 0.01091 1.08262 D24 -1.16207 0.00346 0.00000 0.08336 0.08282 -1.07925 D25 3.09495 0.00101 0.00000 0.03326 0.03350 3.12845 D26 -3.09676 -0.00044 0.00000 -0.00514 -0.00503 -3.10179 D27 0.95264 0.00202 0.00000 0.06746 0.06688 1.01953 D28 -1.07352 -0.00042 0.00000 0.01735 0.01756 -1.05596 D29 1.00610 0.00105 0.00000 0.00784 0.00789 1.01399 D30 -2.13550 0.00098 0.00000 0.00981 0.00985 -2.12565 D31 -3.12933 0.00029 0.00000 0.00557 0.00564 -3.12369 D32 0.01225 0.00022 0.00000 0.00753 0.00760 0.01985 D33 -0.98966 -0.00082 0.00000 -0.00774 -0.00777 -0.99743 D34 2.15193 -0.00088 0.00000 -0.00578 -0.00582 2.14611 D35 -0.95539 -0.00018 0.00000 -0.00514 -0.00519 -0.96058 D36 -3.09373 0.00029 0.00000 0.00635 0.00617 -3.08756 D37 1.15825 0.00044 0.00000 0.00520 0.00508 1.16333 D38 -3.10868 -0.00081 0.00000 -0.01121 -0.01109 -3.11976 D39 1.03616 -0.00034 0.00000 0.00028 0.00028 1.03644 D40 -0.99504 -0.00019 0.00000 -0.00087 -0.00082 -0.99586 D41 1.07419 -0.00014 0.00000 0.00586 0.00608 1.08027 D42 -1.06416 0.00032 0.00000 0.01735 0.01744 -1.04671 D43 -3.09536 0.00048 0.00000 0.01620 0.01635 -3.07901 D44 -3.11073 -0.00160 0.00000 -0.06338 -0.06273 3.10973 D45 0.93862 0.00086 0.00000 0.00924 0.00919 0.94781 D46 -1.08450 0.00085 0.00000 -0.01328 -0.01341 -1.09791 D47 1.16244 -0.00346 0.00000 -0.08329 -0.08274 1.07969 D48 -1.07141 -0.00100 0.00000 -0.01067 -0.01082 -1.08222 D49 -3.09452 -0.00101 0.00000 -0.03318 -0.03342 -3.12795 D50 -0.95233 -0.00202 0.00000 -0.06738 -0.06680 -1.01913 D51 3.09701 0.00044 0.00000 0.00524 0.00513 3.10214 D52 1.07390 0.00043 0.00000 -0.01727 -0.01748 1.05642 D53 -0.00012 0.00000 0.00000 -0.00004 -0.00004 -0.00015 D54 2.13334 -0.00110 0.00000 -0.01920 -0.01919 2.11415 D55 -2.10288 -0.00001 0.00000 -0.00346 -0.00340 -2.10628 D56 -2.13365 0.00110 0.00000 0.01916 0.01915 -2.11450 D57 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D58 2.04677 0.00109 0.00000 0.01573 0.01578 2.06256 D59 2.10256 0.00001 0.00000 0.00343 0.00337 2.10593 D60 -2.04717 -0.00109 0.00000 -0.01573 -0.01578 -2.06295 D61 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D62 -0.00020 0.00000 0.00000 -0.00010 -0.00010 -0.00030 D63 2.21188 -0.00401 0.00000 -0.07961 -0.07926 2.13262 D64 -2.09672 -0.00267 0.00000 -0.04278 -0.04265 -2.13938 D65 -2.21256 0.00401 0.00000 0.07953 0.07918 -2.13338 D66 -0.00048 0.00000 0.00000 0.00002 0.00002 -0.00046 D67 1.97411 0.00134 0.00000 0.03684 0.03662 2.01073 D68 2.09593 0.00267 0.00000 0.04277 0.04264 2.13857 D69 -1.97518 -0.00134 0.00000 -0.03674 -0.03652 -2.01170 D70 -0.00059 0.00000 0.00000 0.00008 0.00008 -0.00051 D71 1.81311 0.00154 0.00000 0.03122 0.03133 1.84444 D72 -2.35882 0.00076 0.00000 0.02821 0.02898 -2.32984 D73 -0.25972 0.00074 0.00000 0.01472 0.01445 -0.24527 D74 -1.81225 -0.00155 0.00000 -0.03133 -0.03144 -1.84368 D75 0.26070 -0.00075 0.00000 -0.01487 -0.01460 0.24610 D76 2.35985 -0.00078 0.00000 -0.02840 -0.02915 2.33070 D77 0.42696 0.00030 0.00000 -0.01751 -0.01735 0.40961 D78 2.42581 0.00414 0.00000 0.02266 0.02306 2.44887 D79 -1.64294 -0.00378 0.00000 -0.04799 -0.04816 -1.69109 D80 -0.42738 -0.00030 0.00000 0.01758 0.01742 -0.40996 D81 -2.42635 -0.00413 0.00000 -0.02252 -0.02292 -2.44928 D82 1.64243 0.00379 0.00000 0.04812 0.04828 1.69071 Item Value Threshold Converged? Maximum Force 0.014017 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.177695 0.001800 NO RMS Displacement 0.031973 0.001200 NO Predicted change in Energy=-4.143466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687154 -0.031548 0.015663 2 6 0 -2.794507 -0.655258 -1.359086 3 6 0 -2.794701 1.926980 -1.360072 4 6 0 -2.687323 1.304334 0.015160 5 1 0 -2.619621 -0.653623 0.903935 6 1 0 -2.619928 1.927098 0.902957 7 6 0 -4.106646 -0.141521 -2.021206 8 1 0 -4.184850 -0.534455 -3.043319 9 1 0 -4.968201 -0.533967 -1.470834 10 6 0 -4.106696 1.412549 -2.021919 11 1 0 -4.184721 1.804538 -3.044408 12 1 0 -4.968380 1.805444 -1.472075 13 1 0 -2.773929 3.019535 -1.325131 14 1 0 -2.773542 -1.747785 -1.323340 15 6 0 -1.629934 1.410699 -2.239196 16 1 0 -1.715182 1.829300 -3.247913 17 6 0 -1.629971 -0.139481 -2.238819 18 1 0 -1.715698 -0.558616 -3.247274 19 8 0 -0.330487 1.784400 -1.755927 20 8 0 -0.330336 -0.512997 -1.756043 21 6 0 0.278001 0.635703 -1.179465 22 1 0 1.336094 0.635729 -1.452635 23 1 0 0.134944 0.635673 -0.094432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513431 0.000000 3 C 2.395839 2.582238 0.000000 4 C 1.335881 2.395838 1.513434 0.000000 5 H 1.086538 2.269769 3.437425 2.151301 0.000000 6 H 2.151303 3.437423 2.269768 1.086536 2.580721 7 C 2.485134 1.556933 2.537124 2.872589 3.321136 8 H 3.442874 2.187302 3.290061 3.870146 4.247935 9 H 2.768623 2.179941 3.285214 3.284803 3.342106 10 C 2.872674 2.537127 1.556924 2.485161 3.878283 11 H 3.870136 3.289924 2.187267 3.442872 4.907291 12 H 3.285102 3.285353 2.179954 2.768791 4.148386 13 H 3.333821 3.675007 1.093310 2.178485 4.299376 14 H 2.178500 1.093313 3.675010 3.333833 2.486289 15 C 2.877877 2.529625 1.547929 2.492289 3.888467 16 H 3.880517 3.302368 2.176889 3.445039 4.921458 17 C 2.492383 1.547934 2.529635 2.878023 3.334764 18 H 3.445037 2.176791 3.302115 3.880478 4.249545 19 O 3.462668 3.490101 2.499876 2.986953 4.273049 20 O 2.987528 2.499990 3.490469 3.463414 3.512276 21 C 3.265838 3.337536 3.337891 3.266090 3.794618 22 H 4.334476 4.328656 4.328899 4.334667 4.781582 23 H 2.901989 3.442024 3.442694 2.902466 3.201038 6 7 8 9 10 6 H 0.000000 7 C 3.878176 0.000000 8 H 4.907272 1.097828 0.000000 9 H 4.148024 1.095079 1.756800 0.000000 10 C 3.321165 1.554070 2.200043 2.198820 0.000000 11 H 4.247975 2.200042 2.338994 2.925505 1.097829 12 H 3.342275 2.198819 2.925381 2.339411 1.095077 13 H 2.486265 3.500419 4.192101 4.178927 2.200951 14 H 4.299391 2.200970 2.534223 2.512297 3.500432 15 C 3.334648 2.931043 3.310262 3.939052 2.486275 16 H 4.249453 3.332874 3.424684 4.396040 2.719574 17 C 3.888640 2.486218 2.707514 3.448072 2.930872 18 H 4.921465 2.719162 2.477679 3.706092 3.332245 19 O 3.511633 4.247225 4.678737 5.192734 3.803785 20 O 4.273941 3.803791 4.063843 4.646673 4.247271 21 C 3.795020 4.531859 4.975969 5.382904 4.531974 22 H 4.781899 5.527279 5.863483 6.411915 5.527341 23 H 3.201856 4.723090 5.359641 5.413375 4.723373 11 12 13 14 15 11 H 0.000000 12 H 1.756802 0.000000 13 H 2.534258 2.512215 0.000000 14 H 4.191957 4.179100 4.767320 0.000000 15 C 2.707473 3.448118 2.175452 3.481760 0.000000 16 H 2.478034 3.706409 2.496937 4.197576 1.095447 17 C 3.309823 3.938985 3.481788 2.175431 1.550180 18 H 3.423700 4.395458 4.197338 2.496934 2.213996 19 O 4.063952 4.646619 2.771561 4.316477 1.435884 20 O 4.678369 5.193001 4.316898 2.771496 2.371286 21 C 4.975950 5.383162 3.875326 3.874743 2.316002 22 H 5.863382 6.412098 4.753007 4.752575 3.164898 23 H 5.359861 5.413888 3.957141 3.956056 2.883656 16 17 18 19 20 16 H 0.000000 17 C 2.213962 0.000000 18 H 2.387916 1.095447 0.000000 19 O 2.036030 2.371320 3.103651 0.000000 20 O 3.103196 1.435840 2.035947 2.297396 0.000000 21 C 3.110616 2.315923 3.110799 1.421995 1.421980 22 H 3.736030 3.164897 3.736392 2.046686 2.046611 23 H 3.846057 2.883432 3.845987 2.072863 2.072891 21 22 23 21 C 0.000000 22 H 1.092786 0.000000 23 H 1.094423 1.813140 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 0.631213 0.667361 1.479617 2 6 0 0.730504 1.291088 0.104271 3 6 0 0.730837 -1.291150 0.103260 4 6 0 0.631454 -0.668521 1.479102 5 1 0 0.568832 1.289424 2.368274 6 1 0 0.569278 -1.291296 2.367271 7 6 0 2.038786 0.777431 -0.565502 8 1 0 2.111000 1.170378 -1.588050 9 1 0 2.903516 1.169920 -0.020165 10 6 0 2.038918 -0.776639 -0.566229 11 1 0 2.110995 -1.168615 -1.589160 12 1 0 2.903819 -1.169491 -0.021428 13 1 0 0.710331 -2.383705 0.138312 14 1 0 0.709688 2.383614 0.140148 15 6 0 -0.439070 -0.774926 -0.769044 16 1 0 -0.359689 -1.193514 -1.778246 17 6 0 -0.439118 0.775254 -0.768654 18 1 0 -0.359302 1.194402 -1.777588 19 8 0 -1.735653 -1.148704 -0.278201 20 8 0 -1.735933 1.148693 -0.278296 21 6 0 -2.340830 -0.000046 0.301813 22 1 0 -3.400500 -0.000129 0.034824 23 1 0 -2.191442 -0.000017 1.385992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0390805 1.1590812 1.0567603 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1541299290 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\TSLAB\exercise\2\endo b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000008 -0.003077 -0.000024 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585292556 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046410 -0.003883907 -0.001274936 2 6 -0.000120225 -0.000418901 0.000881474 3 6 -0.000123226 0.000416072 0.000885003 4 6 0.000050777 0.003883305 -0.001280402 5 1 0.000086638 0.001080192 0.000856702 6 1 0.000087815 -0.001079578 0.000858141 7 6 -0.000738737 -0.001047158 -0.000617556 8 1 0.000555845 0.000227106 0.000032390 9 1 0.000690342 0.000214676 0.000185881 10 6 -0.000736326 0.001044060 -0.000622937 11 1 0.000553106 -0.000227368 0.000032247 12 1 0.000689947 -0.000212990 0.000186528 13 1 -0.000081537 0.000379754 -0.000027180 14 1 -0.000083963 -0.000378238 -0.000025503 15 6 0.005352583 0.002323645 0.001610447 16 1 -0.001188853 -0.000409609 -0.000779358 17 6 0.005339793 -0.002323425 0.001596833 18 1 -0.001184636 0.000416027 -0.000780702 19 8 -0.003085191 -0.005468705 0.001076613 20 8 -0.003081492 0.005461929 0.001093143 21 6 -0.007250538 0.000000882 -0.008449768 22 1 0.002181394 0.000003023 0.002026795 23 1 0.002040074 -0.000000793 0.002536146 ------------------------------------------------------------------- Cartesian Forces: Max 0.008449768 RMS 0.002243788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005053943 RMS 0.000915848 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3633D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01619 Eigenvalues --- 0.01864 0.01959 0.02900 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08344 Eigenvalues --- 0.08369 0.08824 0.09279 0.09749 0.10087 Eigenvalues --- 0.11663 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16861 0.18496 0.20630 0.23435 0.24216 Eigenvalues --- 0.25527 0.25744 0.27026 0.27415 0.28051 Eigenvalues --- 0.30103 0.31993 0.32905 0.32979 0.33020 Eigenvalues --- 0.33185 0.33195 0.33360 0.33381 0.33848 Eigenvalues --- 0.34375 0.34768 0.35894 0.36217 0.36249 Eigenvalues --- 0.38956 0.39032 0.51773 RFO step: Lambda=-5.07463102D-04 EMin= 3.65850832D-03 Quartic linear search produced a step of 0.17037. Iteration 1 RMS(Cart)= 0.00720441 RMS(Int)= 0.00008183 Iteration 2 RMS(Cart)= 0.00005042 RMS(Int)= 0.00006313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85997 -0.00047 -0.00030 -0.00169 -0.00201 2.85796 R2 2.52445 0.00256 -0.00176 0.00621 0.00438 2.52883 R3 2.05326 0.00009 0.00269 -0.00139 0.00131 2.05456 R4 2.94218 -0.00008 0.00080 -0.00105 -0.00025 2.94193 R5 2.06606 0.00038 -0.00445 0.00410 -0.00035 2.06572 R6 2.92517 -0.00015 -0.00173 0.00076 -0.00095 2.92422 R7 2.85998 -0.00047 -0.00030 -0.00168 -0.00201 2.85797 R8 2.94216 -0.00007 0.00079 -0.00103 -0.00024 2.94192 R9 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R10 2.92516 -0.00015 -0.00172 0.00073 -0.00097 2.92419 R11 2.05326 0.00009 0.00269 -0.00139 0.00131 2.05456 R12 2.07459 -0.00015 -0.00158 0.00046 -0.00112 2.07347 R13 2.06940 -0.00053 -0.00301 0.00002 -0.00300 2.06640 R14 2.93677 0.00115 0.00242 0.00263 0.00505 2.94182 R15 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R16 2.06940 -0.00053 -0.00302 0.00002 -0.00299 2.06640 R17 2.07009 0.00065 -0.00341 0.00444 0.00102 2.07112 R18 2.92942 0.00010 -0.00275 0.00522 0.00246 2.93188 R19 2.71343 -0.00505 -0.00265 -0.01312 -0.01578 2.69764 R20 2.07009 0.00065 -0.00342 0.00444 0.00101 2.07111 R21 2.71334 -0.00504 -0.00264 -0.01308 -0.01573 2.69761 R22 2.68718 -0.00399 -0.00579 -0.00938 -0.01512 2.67206 R23 2.68715 -0.00399 -0.00579 -0.00937 -0.01511 2.67204 R24 2.06507 0.00160 -0.00173 0.00661 0.00488 2.06995 R25 2.06816 0.00225 -0.00148 0.00870 0.00722 2.07538 A1 1.99519 -0.00003 -0.00101 0.00279 0.00178 1.99697 A2 2.10723 0.00143 0.00514 0.00589 0.01103 2.11826 A3 2.18077 -0.00140 -0.00414 -0.00868 -0.01282 2.16795 A4 1.88609 0.00029 0.00235 0.00012 0.00245 1.88855 A5 1.96142 -0.00001 0.00048 0.00271 0.00317 1.96459 A6 1.90241 -0.00003 0.00017 -0.00153 -0.00134 1.90106 A7 1.93884 0.00019 -0.00183 0.00175 -0.00008 1.93876 A8 1.85708 -0.00084 0.00114 -0.00784 -0.00672 1.85036 A9 1.91465 0.00035 -0.00215 0.00409 0.00192 1.91657 A10 1.88613 0.00029 0.00234 0.00015 0.00247 1.88860 A11 1.96139 -0.00001 0.00047 0.00273 0.00318 1.96457 A12 1.90230 -0.00003 0.00018 -0.00153 -0.00133 1.90097 A13 1.93883 0.00019 -0.00184 0.00177 -0.00007 1.93876 A14 1.85715 -0.00084 0.00115 -0.00788 -0.00675 1.85040 A15 1.91469 0.00035 -0.00215 0.00406 0.00189 1.91658 A16 1.99519 -0.00003 -0.00101 0.00279 0.00179 1.99698 A17 2.18077 -0.00140 -0.00413 -0.00869 -0.01282 2.16795 A18 2.10722 0.00143 0.00514 0.00589 0.01103 2.11826 A19 1.91546 -0.00019 -0.00180 -0.00206 -0.00387 1.91158 A20 1.90823 -0.00025 0.00029 -0.00366 -0.00336 1.90487 A21 1.90730 0.00017 -0.00184 0.00313 0.00129 1.90859 A22 1.85835 0.00031 0.00088 0.00499 0.00586 1.86421 A23 1.93638 -0.00003 0.00034 -0.00147 -0.00115 1.93523 A24 1.93754 -0.00001 0.00221 -0.00104 0.00116 1.93870 A25 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90859 A26 1.91542 -0.00019 -0.00181 -0.00204 -0.00385 1.91157 A27 1.90826 -0.00025 0.00029 -0.00367 -0.00337 1.90489 A28 1.93637 -0.00003 0.00036 -0.00149 -0.00115 1.93522 A29 1.93754 -0.00001 0.00221 -0.00103 0.00116 1.93870 A30 1.85836 0.00031 0.00087 0.00498 0.00584 1.86420 A31 1.91448 -0.00037 -0.00702 0.00026 -0.00704 1.90745 A32 1.91068 0.00037 -0.00061 0.00247 0.00185 1.91253 A33 1.98561 0.00005 0.00622 -0.00605 0.00017 1.98578 A34 1.96313 -0.00019 -0.00527 -0.00184 -0.00735 1.95578 A35 1.85552 0.00078 0.00718 0.00759 0.01493 1.87045 A36 1.83402 -0.00065 0.00037 -0.00263 -0.00231 1.83171 A37 1.91066 0.00037 -0.00060 0.00248 0.00186 1.91252 A38 1.91435 -0.00037 -0.00700 0.00031 -0.00697 1.90738 A39 1.98579 0.00005 0.00619 -0.00607 0.00012 1.98590 A40 1.96318 -0.00019 -0.00528 -0.00187 -0.00739 1.95579 A41 1.83402 -0.00065 0.00039 -0.00265 -0.00232 1.83170 A42 1.85546 0.00078 0.00719 0.00760 0.01495 1.87041 A43 1.88962 0.00053 -0.00178 0.00363 0.00191 1.89153 A44 1.88959 0.00052 -0.00178 0.00365 0.00192 1.89151 A45 1.88086 0.00033 0.00446 -0.00018 0.00420 1.88506 A46 1.88911 0.00062 0.00279 0.00622 0.00883 1.89795 A47 1.92410 0.00046 0.00149 0.00393 0.00533 1.92943 A48 1.88903 0.00063 0.00281 0.00626 0.00888 1.89791 A49 1.92416 0.00046 0.00148 0.00393 0.00532 1.92948 A50 1.95454 -0.00240 -0.01203 -0.01943 -0.03144 1.92310 D1 -1.01390 0.00041 -0.00125 0.00586 0.00460 -1.00930 D2 3.12378 -0.00003 -0.00089 0.00179 0.00088 3.12466 D3 0.99747 -0.00044 0.00141 -0.00412 -0.00272 0.99475 D4 2.12563 0.00043 -0.00166 0.00699 0.00533 2.13096 D5 -0.01988 -0.00001 -0.00129 0.00292 0.00161 -0.01827 D6 -2.14618 -0.00042 0.00100 -0.00299 -0.00199 -2.14817 D7 -0.00010 0.00000 -0.00006 0.00016 0.00011 0.00001 D8 3.13945 0.00003 -0.00041 0.00117 0.00077 3.14022 D9 -3.13953 -0.00003 0.00037 -0.00104 -0.00068 -3.14021 D10 0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00001 D11 3.08779 -0.00032 -0.00108 -0.00669 -0.00774 3.08006 D12 -1.16309 -0.00020 -0.00088 -0.00395 -0.00481 -1.16791 D13 0.96079 -0.00027 0.00087 -0.00557 -0.00469 0.95610 D14 -1.03619 -0.00001 -0.00006 -0.00207 -0.00213 -1.03833 D15 0.99610 0.00010 0.00014 0.00067 0.00079 0.99690 D16 3.11998 0.00004 0.00190 -0.00095 0.00092 3.12090 D17 1.04688 0.00000 -0.00299 -0.00093 -0.00393 1.04295 D18 3.07917 0.00012 -0.00279 0.00181 -0.00100 3.07817 D19 -1.08013 0.00006 -0.00103 0.00019 -0.00088 -1.08101 D20 -0.94738 0.00020 -0.00156 0.00407 0.00253 -0.94486 D21 -3.10926 0.00044 0.01070 0.00456 0.01514 -3.09412 D22 1.09844 -0.00033 0.00229 -0.00137 0.00094 1.09938 D23 1.08262 0.00008 0.00186 -0.00070 0.00119 1.08381 D24 -1.07925 0.00031 0.01411 -0.00021 0.01380 -1.06545 D25 3.12845 -0.00046 0.00571 -0.00615 -0.00040 3.12805 D26 -3.10179 0.00000 -0.00086 -0.00096 -0.00179 -3.10357 D27 1.01953 0.00024 0.01139 -0.00047 0.01082 1.03035 D28 -1.05596 -0.00053 0.00299 -0.00640 -0.00338 -1.05934 D29 1.01399 -0.00041 0.00134 -0.00610 -0.00475 1.00924 D30 -2.12565 -0.00043 0.00168 -0.00704 -0.00536 -2.13102 D31 -3.12369 0.00003 0.00096 -0.00197 -0.00099 -3.12468 D32 0.01985 0.00001 0.00129 -0.00291 -0.00161 0.01824 D33 -0.99743 0.00044 -0.00132 0.00391 0.00259 -0.99484 D34 2.14611 0.00042 -0.00099 0.00297 0.00198 2.14809 D35 -0.96058 0.00027 -0.00088 0.00555 0.00466 -0.95592 D36 -3.08756 0.00032 0.00105 0.00668 0.00770 -3.07986 D37 1.16333 0.00020 0.00086 0.00395 0.00479 1.16811 D38 -3.11976 -0.00004 -0.00189 0.00088 -0.00098 -3.12074 D39 1.03644 0.00001 0.00005 0.00201 0.00206 1.03850 D40 -0.99586 -0.00010 -0.00014 -0.00072 -0.00085 -0.99671 D41 1.08027 -0.00006 0.00104 -0.00021 0.00086 1.08114 D42 -1.04671 0.00000 0.00297 0.00092 0.00391 -1.04281 D43 -3.07901 -0.00012 0.00279 -0.00182 0.00099 -3.07802 D44 3.10973 -0.00043 -0.01069 -0.00470 -0.01527 3.09446 D45 0.94781 -0.00020 0.00157 -0.00422 -0.00266 0.94515 D46 -1.09791 0.00033 -0.00228 0.00119 -0.00111 -1.09902 D47 1.07969 -0.00031 -0.01410 0.00005 -0.01395 1.06575 D48 -1.08222 -0.00008 -0.00184 0.00054 -0.00134 -1.08356 D49 -3.12795 0.00046 -0.00569 0.00595 0.00022 -3.12773 D50 -1.01913 -0.00024 -0.01138 0.00033 -0.01095 -1.03008 D51 3.10214 0.00000 0.00087 0.00081 0.00166 3.10380 D52 1.05642 0.00053 -0.00298 0.00622 0.00321 1.05963 D53 -0.00015 0.00000 -0.00001 0.00004 0.00004 -0.00012 D54 2.11415 -0.00015 -0.00327 -0.00138 -0.00465 2.10950 D55 -2.10628 0.00021 -0.00058 0.00322 0.00265 -2.10363 D56 -2.11450 0.00015 0.00326 0.00149 0.00475 -2.10975 D57 -0.00020 0.00000 0.00000 0.00006 0.00006 -0.00014 D58 2.06256 0.00036 0.00269 0.00466 0.00736 2.06992 D59 2.10593 -0.00021 0.00057 -0.00313 -0.00257 2.10336 D60 -2.06295 -0.00035 -0.00269 -0.00456 -0.00725 -2.07020 D61 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00015 D62 -0.00030 0.00000 -0.00002 0.00013 0.00011 -0.00019 D63 2.13262 -0.00033 -0.01350 0.00101 -0.01242 2.12019 D64 -2.13938 0.00012 -0.00727 0.00758 0.00033 -2.13904 D65 -2.13338 0.00034 0.01349 -0.00072 0.01271 -2.12067 D66 -0.00046 0.00000 0.00000 0.00017 0.00018 -0.00028 D67 2.01073 0.00046 0.00624 0.00674 0.01293 2.02366 D68 2.13857 -0.00012 0.00726 -0.00730 -0.00005 2.13851 D69 -2.01170 -0.00046 -0.00622 -0.00641 -0.01258 -2.02428 D70 -0.00051 0.00000 0.00001 0.00016 0.00017 -0.00034 D71 1.84444 0.00018 0.00534 -0.00006 0.00528 1.84972 D72 -2.32984 0.00029 0.00494 0.00183 0.00691 -2.32293 D73 -0.24527 0.00013 0.00246 0.00204 0.00445 -0.24082 D74 -1.84368 -0.00018 -0.00536 -0.00018 -0.00554 -1.84922 D75 0.24610 -0.00013 -0.00249 -0.00230 -0.00473 0.24137 D76 2.33070 -0.00030 -0.00497 -0.00213 -0.00724 2.32346 D77 0.40961 -0.00005 -0.00296 -0.00345 -0.00639 0.40323 D78 2.44887 0.00119 0.00393 0.00709 0.01114 2.46001 D79 -1.69109 -0.00109 -0.00820 -0.01043 -0.01870 -1.70979 D80 -0.40996 0.00005 0.00297 0.00355 0.00651 -0.40346 D81 -2.44928 -0.00119 -0.00391 -0.00697 -0.01099 -2.46026 D82 1.69071 0.00109 0.00823 0.01054 0.01882 1.70953 Item Value Threshold Converged? Maximum Force 0.005054 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029515 0.001800 NO RMS Displacement 0.007218 0.001200 NO Predicted change in Energy=-3.572339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687180 -0.032754 0.016925 2 6 0 -2.794255 -0.658467 -1.355765 3 6 0 -2.794378 1.930141 -1.356723 4 6 0 -2.687238 1.305447 0.016429 5 1 0 -2.618462 -0.643761 0.913594 6 1 0 -2.618566 1.917124 0.912644 7 6 0 -4.102047 -0.142844 -2.024675 8 1 0 -4.169841 -0.534356 -3.047440 9 1 0 -4.963545 -0.535907 -1.477819 10 6 0 -4.102071 1.413898 -2.025341 11 1 0 -4.169737 1.804528 -3.048452 12 1 0 -4.963660 1.807409 -1.478953 13 1 0 -2.774657 3.022578 -1.323209 14 1 0 -2.774417 -1.750879 -1.321462 15 6 0 -1.631570 1.411316 -2.236038 16 1 0 -1.730800 1.822630 -3.247058 17 6 0 -1.631589 -0.140169 -2.235605 18 1 0 -1.731116 -0.552048 -3.246362 19 8 0 -0.338515 1.779682 -1.756283 20 8 0 -0.338397 -0.508285 -1.756083 21 6 0 0.269075 0.635774 -1.189115 22 1 0 1.332685 0.635783 -1.450969 23 1 0 0.147514 0.635890 -0.097618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512369 0.000000 3 C 2.398199 2.588608 0.000000 4 C 1.338202 2.398194 1.512371 0.000000 5 H 1.087229 2.276205 3.436605 2.146869 0.000000 6 H 2.146868 3.436599 2.276203 1.087228 2.560885 7 C 2.486383 1.556801 2.540359 2.874951 3.329470 8 H 3.440962 2.183896 3.290010 3.869145 4.255413 9 H 2.769343 2.176175 3.286539 3.287087 3.351105 10 C 2.874991 2.540357 1.556797 2.486432 3.882319 11 H 3.869124 3.289907 2.183882 3.440986 4.909010 12 H 3.287281 3.286646 2.176186 2.769519 4.151201 13 H 3.337465 3.681242 1.093129 2.179636 4.297642 14 H 2.179643 1.093130 3.681243 3.337467 2.499101 15 C 2.876716 2.531940 1.547417 2.489829 3.888120 16 H 3.874365 3.296023 2.171664 3.439855 4.917525 17 C 2.489920 1.547431 2.531935 2.876779 3.338409 18 H 3.439879 2.171623 3.295834 3.874308 4.254530 19 O 3.456214 3.483625 2.492699 2.980588 4.266084 20 O 2.981019 2.492800 3.483856 3.456657 3.513435 21 C 3.262040 3.329688 3.329898 3.262144 3.794267 22 H 4.331393 4.326174 4.326302 4.331453 4.779115 23 H 2.914738 3.451420 3.451834 2.914984 3.211025 6 7 8 9 10 6 H 0.000000 7 C 3.882271 0.000000 8 H 4.909019 1.097235 0.000000 9 H 4.150975 1.093494 1.758886 0.000000 10 C 3.329531 1.556743 2.201130 2.200831 0.000000 11 H 4.255477 2.201127 2.338884 2.928251 1.097236 12 H 3.351304 2.200836 2.928168 2.343316 1.093493 13 H 2.499086 3.503415 4.191812 4.180664 2.200652 14 H 4.297646 2.200656 2.531034 2.508562 3.503416 15 C 3.338293 2.926320 3.299520 3.933018 2.479471 16 H 4.254430 3.313627 3.397668 4.375334 2.698625 17 C 3.888193 2.479448 2.693916 3.439881 2.926195 18 H 4.917490 2.698385 2.446888 3.684645 3.313196 19 O 3.512932 4.234656 4.658424 5.179806 3.790850 20 O 4.266601 3.790878 4.043296 4.633594 4.234682 21 C 3.794432 4.517867 4.952429 5.369963 4.517928 22 H 4.779213 5.520119 5.847711 6.404380 5.520139 23 H 3.211447 4.730618 5.358216 5.422268 4.730791 11 12 13 14 15 11 H 0.000000 12 H 1.758877 0.000000 13 H 2.531078 2.508510 0.000000 14 H 4.191698 4.180790 4.773458 0.000000 15 C 2.693868 3.439897 2.176252 3.484541 0.000000 16 H 2.447077 3.684808 2.496138 4.191304 1.095987 17 C 3.299206 3.932973 3.484543 2.176259 1.551484 18 H 3.396983 4.374942 4.191115 2.496180 2.210308 19 O 4.043337 4.633535 2.768958 4.311328 1.427532 20 O 4.658164 5.179990 4.311582 2.768959 2.363793 21 C 4.952391 5.370126 3.870287 3.869945 2.304336 22 H 5.847612 6.404486 4.752196 4.751969 3.163003 23 H 5.358339 5.422605 3.967044 3.966377 2.887778 16 17 18 19 20 16 H 0.000000 17 C 2.210308 0.000000 18 H 2.374678 1.095984 0.000000 19 O 2.040272 2.363814 3.097843 0.000000 20 O 3.097573 1.427514 2.040223 2.287967 0.000000 21 C 3.105360 2.304290 3.105471 1.413991 1.413982 22 H 3.744260 3.163016 3.744496 2.048080 2.048048 23 H 3.854269 2.887639 3.854223 2.072595 2.072620 21 22 23 21 C 0.000000 22 H 1.095369 0.000000 23 H 1.098244 1.798940 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 0.629808 0.668744 1.480866 2 6 0 0.728801 1.294283 0.107489 3 6 0 0.728985 -1.294325 0.106865 4 6 0 0.629897 -0.669457 1.480542 5 1 0 0.566342 1.279865 2.377844 6 1 0 0.566507 -1.281020 2.377223 7 6 0 2.032654 0.778606 -0.569026 8 1 0 2.094428 1.169988 -1.592222 9 1 0 2.897340 1.171761 -0.027290 10 6 0 2.032714 -0.778136 -0.569491 11 1 0 2.094378 -1.168897 -1.592932 12 1 0 2.897508 -1.171556 -0.028123 13 1 0 0.709489 -2.386759 0.140634 14 1 0 0.709137 2.386699 0.141767 15 6 0 -0.438983 -0.775642 -0.765671 16 1 0 -0.345683 -1.187085 -1.777204 17 6 0 -0.439001 0.775842 -0.765438 18 1 0 -0.345424 1.187593 -1.776816 19 8 0 -1.729187 -1.143979 -0.278281 20 8 0 -1.729363 1.143988 -0.278376 21 6 0 -2.333464 -0.000013 0.292300 22 1 0 -3.398594 -0.000082 0.036698 23 1 0 -2.205493 0.000014 1.383063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387758 1.1641904 1.0614513 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1303658628 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\TSLAB\exercise\2\endo b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 0.000127 0.000016 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585669928 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149681 -0.001025326 -0.000226072 2 6 -0.000289709 0.000619521 0.000755481 3 6 -0.000288211 -0.000619843 0.000758019 4 6 -0.000160095 0.001026356 -0.000225835 5 1 0.000027210 0.000409457 -0.000182376 6 1 0.000026582 -0.000409650 -0.000181709 7 6 0.000022375 0.000311278 -0.000027078 8 1 -0.000017026 0.000056708 -0.000164796 9 1 -0.000458918 0.000082542 0.000174141 10 6 0.000022890 -0.000311955 -0.000026288 11 1 -0.000016637 -0.000056690 -0.000164764 12 1 -0.000459093 -0.000082684 0.000175354 13 1 0.000008826 0.000483905 0.000035159 14 1 0.000008474 -0.000483559 0.000035666 15 6 0.001297432 0.001190315 0.000413781 16 1 0.000100788 0.000151989 -0.000571521 17 6 0.001290760 -0.001187935 0.000409027 18 1 0.000102129 -0.000152055 -0.000572605 19 8 -0.001066336 -0.000987843 -0.000143618 20 8 -0.001067202 0.000984302 -0.000134065 21 6 0.000249684 0.000002216 -0.000775571 22 1 0.000704460 0.000000199 -0.000120048 23 1 0.000111299 -0.000001248 0.000759717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297432 RMS 0.000527830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840813 RMS 0.000254887 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 8.4853D-01 2.5828D-01 Trust test= 1.06D+00 RLast= 8.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01268 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08304 Eigenvalues --- 0.08388 0.08823 0.09076 0.09864 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14945 0.16000 Eigenvalues --- 0.16847 0.18518 0.20507 0.23415 0.24224 Eigenvalues --- 0.25537 0.25597 0.27290 0.27648 0.28066 Eigenvalues --- 0.30088 0.32570 0.32905 0.33020 0.33094 Eigenvalues --- 0.33183 0.33195 0.33358 0.33381 0.33848 Eigenvalues --- 0.34074 0.35489 0.35888 0.36217 0.36476 Eigenvalues --- 0.37854 0.39044 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21945142D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07337 -0.07337 Iteration 1 RMS(Cart)= 0.00580824 RMS(Int)= 0.00002469 Iteration 2 RMS(Cart)= 0.00002925 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85796 -0.00049 -0.00015 -0.00169 -0.00184 2.85612 R2 2.52883 0.00034 0.00032 0.00050 0.00081 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00084 2.05373 R4 2.94193 0.00045 -0.00002 0.00166 0.00164 2.94357 R5 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R6 2.92422 0.00084 -0.00007 0.00326 0.00319 2.92741 R7 2.85797 -0.00049 -0.00015 -0.00170 -0.00184 2.85612 R8 2.94192 0.00045 -0.00002 0.00165 0.00163 2.94356 R9 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R10 2.92419 0.00084 -0.00007 0.00329 0.00322 2.92741 R11 2.05456 -0.00038 0.00010 -0.00093 -0.00084 2.05373 R12 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R13 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R14 2.94182 -0.00027 0.00037 -0.00131 -0.00093 2.94088 R15 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R16 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R17 2.07112 0.00057 0.00007 0.00160 0.00168 2.07279 R18 2.93188 0.00063 0.00018 0.00269 0.00287 2.93475 R19 2.69764 -0.00073 -0.00116 -0.00206 -0.00321 2.69443 R20 2.07111 0.00058 0.00007 0.00161 0.00168 2.07279 R21 2.69761 -0.00072 -0.00115 -0.00204 -0.00320 2.69441 R22 2.67206 -0.00006 -0.00111 -0.00045 -0.00156 2.67050 R23 2.67204 -0.00006 -0.00111 -0.00045 -0.00155 2.67049 R24 2.06995 0.00071 0.00036 0.00208 0.00244 2.07238 R25 2.07538 0.00074 0.00053 0.00219 0.00272 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11826 0.00021 0.00081 0.00181 0.00262 2.12088 A3 2.16795 -0.00028 -0.00094 -0.00191 -0.00285 2.16510 A4 1.88855 -0.00017 0.00018 -0.00056 -0.00038 1.88816 A5 1.96459 0.00001 0.00023 -0.00036 -0.00013 1.96446 A6 1.90106 0.00010 -0.00010 0.00039 0.00030 1.90136 A7 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A8 1.85036 0.00011 -0.00049 0.00117 0.00067 1.85103 A9 1.91657 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A10 1.88860 -0.00017 0.00018 -0.00060 -0.00042 1.88818 A11 1.96457 0.00001 0.00023 -0.00036 -0.00012 1.96445 A12 1.90097 0.00010 -0.00010 0.00044 0.00034 1.90132 A13 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A14 1.85040 0.00011 -0.00050 0.00115 0.00065 1.85106 A15 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91639 A16 1.99698 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16795 -0.00028 -0.00094 -0.00191 -0.00285 2.16510 A18 2.11826 0.00021 0.00081 0.00181 0.00262 2.12088 A19 1.91158 0.00001 -0.00028 0.00044 0.00016 1.91174 A20 1.90487 0.00016 -0.00025 0.00208 0.00183 1.90670 A21 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A22 1.86421 0.00004 0.00043 0.00049 0.00092 1.86513 A23 1.93523 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A24 1.93870 -0.00022 0.00008 -0.00195 -0.00187 1.93683 A25 1.90859 0.00005 0.00009 -0.00004 0.00006 1.90865 A26 1.91157 0.00001 -0.00028 0.00044 0.00016 1.91173 A27 1.90489 0.00016 -0.00025 0.00208 0.00183 1.90672 A28 1.93522 -0.00003 -0.00008 -0.00094 -0.00103 1.93419 A29 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93684 A30 1.86420 0.00004 0.00043 0.00050 0.00092 1.86512 A31 1.90745 0.00001 -0.00052 0.00030 -0.00023 1.90722 A32 1.91253 -0.00016 0.00014 -0.00096 -0.00082 1.91171 A33 1.98578 0.00044 0.00001 0.00321 0.00323 1.98901 A34 1.95578 0.00007 -0.00054 -0.00085 -0.00138 1.95440 A35 1.87045 -0.00010 0.00110 -0.00094 0.00015 1.87060 A36 1.83171 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A37 1.91252 -0.00016 0.00014 -0.00096 -0.00082 1.91169 A38 1.90738 0.00001 -0.00051 0.00032 -0.00020 1.90718 A39 1.98590 0.00044 0.00001 0.00317 0.00318 1.98908 A40 1.95579 0.00007 -0.00054 -0.00083 -0.00137 1.95442 A41 1.83170 -0.00026 -0.00017 -0.00079 -0.00097 1.83073 A42 1.87041 -0.00010 0.00110 -0.00093 0.00017 1.87057 A43 1.89153 0.00063 0.00014 0.00442 0.00453 1.89606 A44 1.89151 0.00063 0.00014 0.00443 0.00454 1.89605 A45 1.88506 -0.00062 0.00031 -0.00111 -0.00084 1.88423 A46 1.89795 0.00027 0.00065 0.00134 0.00199 1.89994 A47 1.92943 0.00011 0.00039 0.00008 0.00048 1.92991 A48 1.89791 0.00027 0.00065 0.00135 0.00200 1.89991 A49 1.92948 0.00011 0.00039 0.00006 0.00046 1.92994 A50 1.92310 -0.00013 -0.00231 -0.00166 -0.00397 1.91914 D1 -1.00930 -0.00001 0.00034 -0.00035 -0.00001 -1.00931 D2 3.12466 0.00003 0.00006 0.00054 0.00060 3.12526 D3 0.99475 0.00008 -0.00020 0.00093 0.00073 0.99548 D4 2.13096 -0.00002 0.00039 0.00095 0.00134 2.13231 D5 -0.01827 0.00002 0.00012 0.00184 0.00196 -0.01631 D6 -2.14817 0.00007 -0.00015 0.00223 0.00208 -2.14609 D7 0.00001 0.00000 0.00001 -0.00007 -0.00007 -0.00006 D8 3.14022 -0.00001 0.00006 0.00136 0.00141 -3.14155 D9 -3.14021 0.00001 -0.00005 -0.00142 -0.00146 3.14151 D10 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D11 3.08006 -0.00001 -0.00057 -0.00066 -0.00122 3.07883 D12 -1.16791 0.00012 -0.00035 0.00137 0.00102 -1.16689 D13 0.95610 -0.00001 -0.00034 0.00025 -0.00009 0.95601 D14 -1.03833 -0.00008 -0.00016 -0.00162 -0.00178 -1.04011 D15 0.99690 0.00006 0.00006 0.00040 0.00046 0.99736 D16 3.12090 -0.00008 0.00007 -0.00071 -0.00065 3.12025 D17 1.04295 -0.00010 -0.00029 -0.00143 -0.00172 1.04122 D18 3.07817 0.00004 -0.00007 0.00059 0.00052 3.07869 D19 -1.08101 -0.00010 -0.00006 -0.00052 -0.00059 -1.08160 D20 -0.94486 0.00005 0.00019 -0.00029 -0.00010 -0.94496 D21 -3.09412 0.00006 0.00111 0.00116 0.00227 -3.09185 D22 1.09938 -0.00010 0.00007 0.00005 0.00011 1.09949 D23 1.08381 -0.00004 0.00009 -0.00014 -0.00005 1.08376 D24 -1.06545 -0.00003 0.00101 0.00131 0.00232 -1.06313 D25 3.12805 -0.00020 -0.00003 0.00019 0.00016 3.12820 D26 -3.10357 0.00004 -0.00013 0.00012 -0.00001 -3.10358 D27 1.03035 0.00005 0.00079 0.00157 0.00236 1.03271 D28 -1.05934 -0.00012 -0.00025 0.00046 0.00020 -1.05914 D29 1.00924 0.00001 -0.00035 0.00047 0.00012 1.00937 D30 -2.13102 0.00002 -0.00039 -0.00091 -0.00131 -2.13233 D31 -3.12468 -0.00003 -0.00007 -0.00044 -0.00051 -3.12519 D32 0.01824 -0.00002 -0.00012 -0.00183 -0.00195 0.01630 D33 -0.99484 -0.00008 0.00019 -0.00080 -0.00060 -0.99544 D34 2.14809 -0.00007 0.00014 -0.00218 -0.00204 2.14605 D35 -0.95592 0.00001 0.00034 -0.00032 0.00003 -0.95589 D36 -3.07986 0.00001 0.00057 0.00059 0.00116 -3.07870 D37 1.16811 -0.00012 0.00035 -0.00144 -0.00109 1.16702 D38 -3.12074 0.00008 -0.00007 0.00067 0.00060 -3.12014 D39 1.03850 0.00008 0.00015 0.00158 0.00173 1.04023 D40 -0.99671 -0.00006 -0.00006 -0.00045 -0.00051 -0.99722 D41 1.08114 0.00010 0.00006 0.00049 0.00055 1.08169 D42 -1.04281 0.00010 0.00029 0.00140 0.00169 -1.04112 D43 -3.07802 -0.00004 0.00007 -0.00063 -0.00056 -3.07858 D44 3.09446 -0.00007 -0.00112 -0.00128 -0.00240 3.09206 D45 0.94515 -0.00005 -0.00020 0.00020 0.00000 0.94515 D46 -1.09902 0.00010 -0.00008 -0.00017 -0.00024 -1.09926 D47 1.06575 0.00003 -0.00102 -0.00140 -0.00242 1.06333 D48 -1.08356 0.00004 -0.00010 0.00008 -0.00002 -1.08358 D49 -3.12773 0.00020 0.00002 -0.00029 -0.00027 -3.12800 D50 -1.03008 -0.00005 -0.00080 -0.00165 -0.00246 -1.03253 D51 3.10380 -0.00004 0.00012 -0.00017 -0.00006 3.10374 D52 1.05963 0.00012 0.00024 -0.00054 -0.00030 1.05933 D53 -0.00012 0.00000 0.00000 0.00002 0.00003 -0.00009 D54 2.10950 0.00002 -0.00034 -0.00005 -0.00039 2.10911 D55 -2.10363 -0.00009 0.00019 -0.00130 -0.00110 -2.10473 D56 -2.10975 -0.00002 0.00035 0.00010 0.00045 -2.10931 D57 -0.00014 0.00000 0.00000 0.00002 0.00003 -0.00011 D58 2.06992 -0.00011 0.00054 -0.00123 -0.00068 2.06923 D59 2.10336 0.00009 -0.00019 0.00135 0.00117 2.10453 D60 -2.07020 0.00011 -0.00053 0.00128 0.00075 -2.06946 D61 -0.00015 0.00000 0.00000 0.00003 0.00004 -0.00012 D62 -0.00019 0.00000 0.00001 0.00005 0.00005 -0.00014 D63 2.12019 -0.00005 -0.00091 -0.00077 -0.00168 2.11852 D64 -2.13904 -0.00028 0.00002 -0.00274 -0.00272 -2.14176 D65 -2.12067 0.00005 0.00093 0.00090 0.00183 -2.11884 D66 -0.00028 0.00000 0.00001 0.00008 0.00009 -0.00019 D67 2.02366 -0.00023 0.00095 -0.00189 -0.00094 2.02272 D68 2.13851 0.00028 0.00000 0.00289 0.00289 2.14140 D69 -2.02428 0.00023 -0.00092 0.00208 0.00115 -2.02313 D70 -0.00034 0.00000 0.00001 0.00011 0.00012 -0.00022 D71 1.84972 -0.00005 0.00039 0.00751 0.00790 1.85762 D72 -2.32293 0.00017 0.00051 0.00923 0.00974 -2.31318 D73 -0.24082 0.00007 0.00033 0.00740 0.00774 -0.23308 D74 -1.84922 0.00004 -0.00041 -0.00765 -0.00806 -1.85728 D75 0.24137 -0.00008 -0.00035 -0.00757 -0.00793 0.23344 D76 2.32346 -0.00018 -0.00053 -0.00937 -0.00992 2.31355 D77 0.40323 -0.00028 -0.00047 -0.01320 -0.01366 0.38957 D78 2.46001 -0.00016 0.00082 -0.01148 -0.01066 2.44935 D79 -1.70979 -0.00009 -0.00137 -0.01262 -0.01399 -1.72378 D80 -0.40346 0.00028 0.00048 0.01327 0.01374 -0.38972 D81 -2.46026 0.00017 -0.00081 0.01155 0.01074 -2.44952 D82 1.70953 0.00009 0.00138 0.01270 0.01408 1.72361 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045862 0.001800 NO RMS Displacement 0.005807 0.001200 NO Predicted change in Energy=-3.113190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693415 -0.032986 0.018285 2 6 0 -2.796752 -0.658603 -1.353665 3 6 0 -2.796847 1.930262 -1.354601 4 6 0 -2.693505 1.305647 0.017804 5 1 0 -2.625706 -0.641188 0.916399 6 1 0 -2.625860 1.914503 0.915478 7 6 0 -4.103644 -0.142581 -2.026039 8 1 0 -4.168605 -0.533058 -3.049523 9 1 0 -4.968070 -0.533923 -1.481596 10 6 0 -4.103661 1.413667 -2.026670 11 1 0 -4.168519 1.803313 -3.050478 12 1 0 -4.968157 1.805436 -1.482645 13 1 0 -2.777719 3.023347 -1.320577 14 1 0 -2.777542 -1.751662 -1.318859 15 6 0 -1.630035 1.412054 -2.231971 16 1 0 -1.728455 1.822277 -3.244476 17 6 0 -1.630047 -0.140950 -2.231510 18 1 0 -1.728664 -0.551787 -3.243744 19 8 0 -0.338131 1.778660 -1.752830 20 8 0 -0.338051 -0.507280 -1.752435 21 6 0 0.277424 0.635803 -1.194248 22 1 0 1.339410 0.635773 -1.467824 23 1 0 0.171784 0.636005 -0.099651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511396 0.000000 3 C 2.397886 2.588865 0.000000 4 C 1.338633 2.397887 1.511396 0.000000 5 H 1.086786 2.276565 3.434979 2.145282 0.000000 6 H 2.145282 3.434980 2.276564 1.086785 2.555691 7 C 2.485964 1.557669 2.540714 2.874569 3.330293 8 H 3.440596 2.184875 3.289747 3.868494 4.256850 9 H 2.770313 2.178655 3.286723 3.287227 3.353887 10 C 2.874620 2.540719 1.557662 2.485977 3.881809 11 H 3.868492 3.289673 2.184858 3.440594 4.908357 12 H 3.287406 3.286811 2.178662 2.770411 4.150718 13 H 3.337789 3.682148 1.093782 2.179186 4.296043 14 H 2.179192 1.093782 3.682148 3.337793 2.500517 15 C 2.877945 2.533825 1.549118 2.490738 3.888367 16 H 3.875404 3.297149 2.173649 3.441032 4.917988 17 C 2.490779 1.549121 2.533833 2.878019 3.339297 18 H 3.441036 2.173619 3.297036 3.875393 4.256697 19 O 3.459230 3.484882 2.495366 2.984405 4.267722 20 O 2.984651 2.495421 3.485049 3.459569 3.517666 21 C 3.277713 3.339380 3.339533 3.277832 3.809686 22 H 4.349648 4.335467 4.335567 4.349739 4.799718 23 H 2.944626 3.472861 3.473149 2.944842 3.238754 6 7 8 9 10 6 H 0.000000 7 C 3.881748 0.000000 8 H 4.908346 1.097366 0.000000 9 H 4.150507 1.093984 1.759983 0.000000 10 C 3.330311 1.556248 2.200042 2.199413 0.000000 11 H 4.256874 2.200043 2.336371 2.926319 1.097366 12 H 3.353990 2.199417 2.926252 2.339360 1.093984 13 H 2.500508 3.504120 4.191878 4.180638 2.201763 14 H 4.296049 2.201770 2.532835 2.511531 3.504126 15 C 3.339246 2.928829 3.300938 3.936035 2.482131 16 H 4.256649 3.314631 3.397049 4.376589 2.700299 17 C 3.888453 2.482116 2.695769 3.443718 2.928747 18 H 4.917995 2.700145 2.447731 3.687715 3.314346 19 O 3.517389 4.236142 4.658110 5.182466 3.793076 20 O 4.268122 3.793093 4.044286 4.638011 4.236162 21 C 3.809866 4.526756 4.957365 5.382011 4.526799 22 H 4.799859 5.526688 5.848604 6.415036 5.526703 23 H 3.239113 4.753572 5.376563 5.449459 4.753692 11 12 13 14 15 11 H 0.000000 12 H 1.759979 0.000000 13 H 2.532858 2.511492 0.000000 14 H 4.191798 4.180738 4.775010 0.000000 15 C 2.695726 3.443733 2.178092 3.487068 0.000000 16 H 2.447837 3.687818 2.498983 4.193045 1.096875 17 C 3.300713 3.936013 3.487080 2.178088 1.553004 18 H 3.396578 4.376333 4.192932 2.499005 2.211353 19 O 4.044301 4.637981 2.772667 4.313031 1.425831 20 O 4.657923 5.182599 4.313214 2.772651 2.362843 21 C 4.957326 5.382132 3.879462 3.879219 2.306044 22 H 5.848523 6.415118 4.761612 4.761442 3.162932 23 H 5.376636 5.449701 3.986180 3.985717 2.897515 16 17 18 19 20 16 H 0.000000 17 C 2.211345 0.000000 18 H 2.374065 1.096873 0.000000 19 O 2.039587 2.362856 3.096351 0.000000 20 O 3.096167 1.425821 2.039556 2.285941 0.000000 21 C 3.103983 2.306015 3.104061 1.413168 1.413161 22 H 3.738460 3.162940 3.738618 2.049771 2.049744 23 H 3.861097 2.897425 3.861070 2.073324 2.073337 21 22 23 21 C 0.000000 22 H 1.096657 0.000000 23 H 1.099683 1.798680 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 0.636751 0.669071 1.480578 2 6 0 0.730895 1.294421 0.107846 3 6 0 0.731043 -1.294444 0.107416 4 6 0 0.636869 -0.669562 1.480358 5 1 0 0.575037 1.277447 2.379006 6 1 0 0.575244 -1.278244 2.378585 7 6 0 2.033272 0.778296 -0.573154 8 1 0 2.091377 1.168574 -1.597126 9 1 0 2.901312 1.169763 -0.034582 10 6 0 2.033321 -0.777952 -0.573481 11 1 0 2.091339 -1.167797 -1.597623 12 1 0 2.901446 -1.169596 -0.035174 13 1 0 0.712169 -2.387523 0.141781 14 1 0 0.711893 2.387486 0.142565 15 6 0 -0.441622 -0.776434 -0.762232 16 1 0 -0.349968 -1.186853 -1.775292 17 6 0 -0.441643 0.776571 -0.762075 18 1 0 -0.349809 1.187212 -1.775026 19 8 0 -1.730285 -1.142974 -0.274389 20 8 0 -1.730415 1.142967 -0.274441 21 6 0 -2.342116 -0.000021 0.288074 22 1 0 -3.405908 -0.000068 0.021608 23 1 0 -2.229157 -0.000006 1.381940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400927 1.1612040 1.0588917 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8117833539 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\TSLAB\exercise\2\endo b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000677 0.000002 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700815 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129016 -0.000140112 -0.000072789 2 6 -0.000093504 -0.000003137 0.000340460 3 6 -0.000094735 0.000002948 0.000342040 4 6 0.000133675 0.000139949 -0.000073209 5 1 -0.000002793 0.000024173 -0.000077120 6 1 -0.000002690 -0.000024328 -0.000076901 7 6 0.000251580 0.000135544 -0.000056644 8 1 -0.000038139 -0.000046942 -0.000024198 9 1 -0.000019202 -0.000070543 0.000044167 10 6 0.000250738 -0.000136020 -0.000058228 11 1 -0.000038756 0.000046512 -0.000024519 12 1 -0.000018887 0.000070385 0.000044534 13 1 -0.000004706 0.000090464 -0.000029422 14 1 -0.000005265 -0.000090496 -0.000028963 15 6 0.000249664 0.000265664 -0.000243908 16 1 0.000013895 0.000034578 -0.000067350 17 6 0.000247077 -0.000264111 -0.000246039 18 1 0.000015211 -0.000033454 -0.000068574 19 8 -0.000525057 0.000193999 0.000160088 20 8 -0.000526211 -0.000196602 0.000164956 21 6 0.000250438 0.000001286 0.000265488 22 1 -0.000060366 0.000000657 -0.000271307 23 1 -0.000110982 -0.000000412 0.000057439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526211 RMS 0.000164292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385265 RMS 0.000088295 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.09D-05 DEPred=-3.11D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 8.4853D-01 1.2674D-01 Trust test= 9.92D-01 RLast= 4.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01043 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04609 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06854 Eigenvalues --- 0.07468 0.07565 0.07737 0.07812 0.08228 Eigenvalues --- 0.08376 0.08838 0.09669 0.10131 0.10207 Eigenvalues --- 0.11744 0.12147 0.12402 0.15082 0.16000 Eigenvalues --- 0.16866 0.18519 0.21763 0.23581 0.24232 Eigenvalues --- 0.25354 0.25538 0.27285 0.28068 0.28769 Eigenvalues --- 0.29826 0.32496 0.32905 0.33020 0.33090 Eigenvalues --- 0.33194 0.33195 0.33349 0.33381 0.33767 Eigenvalues --- 0.33934 0.34901 0.35908 0.36217 0.36249 Eigenvalues --- 0.37223 0.39071 0.51357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.01532395D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98665 0.03282 -0.01948 Iteration 1 RMS(Cart)= 0.00127727 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85612 -0.00012 -0.00001 -0.00064 -0.00065 2.85547 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.94357 -0.00012 -0.00003 -0.00026 -0.00029 2.94328 R5 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R6 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92761 R7 2.85612 -0.00012 -0.00001 -0.00064 -0.00065 2.85547 R8 2.94356 -0.00011 -0.00003 -0.00026 -0.00028 2.94327 R9 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R10 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92761 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R12 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R13 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06758 R14 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R15 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R16 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06758 R17 2.07279 0.00007 0.00000 0.00036 0.00036 2.07316 R18 2.93475 0.00025 0.00001 0.00177 0.00178 2.93653 R19 2.69443 -0.00039 -0.00026 -0.00112 -0.00139 2.69304 R20 2.07279 0.00007 0.00000 0.00037 0.00036 2.07315 R21 2.69441 -0.00038 -0.00026 -0.00112 -0.00138 2.69303 R22 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R23 2.67049 0.00021 -0.00027 0.00043 0.00015 2.67064 R24 2.07238 0.00001 0.00006 0.00025 0.00031 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00052 2.07862 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A3 2.16510 0.00001 -0.00021 -0.00022 -0.00043 2.16467 A4 1.88816 0.00005 0.00005 0.00071 0.00076 1.88893 A5 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A6 1.90136 -0.00006 -0.00003 -0.00084 -0.00087 1.90049 A7 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A8 1.85103 -0.00005 -0.00014 -0.00005 -0.00019 1.85084 A9 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A10 1.88818 0.00005 0.00005 0.00071 0.00076 1.88895 A11 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A12 1.90132 -0.00006 -0.00003 -0.00083 -0.00086 1.90045 A13 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A14 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A15 1.91639 0.00001 0.00004 -0.00010 -0.00006 1.91632 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A17 2.16510 0.00001 -0.00021 -0.00022 -0.00044 2.16467 A18 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A19 1.91174 0.00000 -0.00008 0.00023 0.00016 1.91190 A20 1.90670 -0.00006 -0.00009 -0.00030 -0.00039 1.90631 A21 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A22 1.86513 -0.00001 0.00010 -0.00027 -0.00016 1.86496 A23 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A24 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93677 A25 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A26 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A27 1.90672 -0.00006 -0.00009 -0.00030 -0.00039 1.90633 A28 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93439 A29 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A30 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A31 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A32 1.91171 0.00000 0.00005 -0.00023 -0.00019 1.91152 A33 1.98901 -0.00024 -0.00004 -0.00205 -0.00209 1.98692 A34 1.95440 -0.00002 -0.00012 0.00062 0.00049 1.95489 A35 1.87060 0.00008 0.00029 0.00065 0.00094 1.87155 A36 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A37 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A38 1.90718 0.00010 -0.00013 0.00094 0.00080 1.90798 A39 1.98908 -0.00024 -0.00004 -0.00207 -0.00211 1.98697 A40 1.95442 -0.00002 -0.00013 0.00061 0.00049 1.95490 A41 1.83073 0.00008 -0.00003 0.00007 0.00003 1.83076 A42 1.87057 0.00008 0.00029 0.00066 0.00095 1.87152 A43 1.89606 -0.00012 -0.00002 0.00094 0.00091 1.89697 A44 1.89605 -0.00012 -0.00002 0.00094 0.00092 1.89696 A45 1.88423 0.00009 0.00009 0.00054 0.00062 1.88485 A46 1.89994 -0.00009 0.00015 -0.00087 -0.00073 1.89921 A47 1.92991 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A48 1.89991 -0.00009 0.00015 -0.00086 -0.00072 1.89919 A49 1.92994 -0.00005 0.00010 -0.00014 -0.00004 1.92990 A50 1.91914 0.00019 -0.00056 0.00142 0.00087 1.92000 D1 -1.00931 0.00010 0.00009 0.00091 0.00100 -1.00831 D2 3.12526 0.00001 0.00001 0.00024 0.00025 3.12551 D3 0.99548 0.00003 -0.00006 0.00078 0.00072 0.99621 D4 2.13231 0.00006 0.00009 0.00092 0.00101 2.13331 D5 -0.01631 -0.00002 0.00001 0.00026 0.00026 -0.01605 D6 -2.14609 0.00000 -0.00007 0.00080 0.00073 -2.14535 D7 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00001 D8 -3.14155 -0.00004 0.00000 0.00000 0.00000 -3.14155 D9 3.14151 0.00004 0.00001 0.00003 0.00003 3.14154 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 3.07883 -0.00003 -0.00013 -0.00032 -0.00046 3.07837 D12 -1.16689 -0.00008 -0.00011 -0.00068 -0.00079 -1.16768 D13 0.95601 -0.00009 -0.00009 -0.00087 -0.00096 0.95505 D14 -1.04011 0.00004 -0.00002 0.00049 0.00047 -1.03964 D15 0.99736 0.00000 0.00001 0.00013 0.00014 0.99750 D16 3.12025 -0.00002 0.00003 -0.00005 -0.00003 3.12023 D17 1.04122 0.00004 -0.00005 0.00033 0.00028 1.04150 D18 3.07869 0.00000 -0.00003 -0.00002 -0.00005 3.07864 D19 -1.08160 -0.00002 -0.00001 -0.00021 -0.00022 -1.08182 D20 -0.94496 -0.00001 0.00005 -0.00053 -0.00047 -0.94543 D21 -3.09185 -0.00004 0.00026 -0.00175 -0.00149 -3.09334 D22 1.09949 -0.00005 0.00002 -0.00190 -0.00188 1.09761 D23 1.08376 -0.00001 0.00002 -0.00014 -0.00011 1.08365 D24 -1.06313 -0.00004 0.00024 -0.00136 -0.00113 -1.06426 D25 3.12820 -0.00005 -0.00001 -0.00151 -0.00152 3.12669 D26 -3.10358 0.00000 -0.00003 -0.00024 -0.00028 -3.10386 D27 1.03271 -0.00003 0.00018 -0.00147 -0.00129 1.03142 D28 -1.05914 -0.00004 -0.00007 -0.00161 -0.00168 -1.06082 D29 1.00937 -0.00010 -0.00009 -0.00096 -0.00105 1.00832 D30 -2.13233 -0.00006 -0.00009 -0.00092 -0.00100 -2.13333 D31 -3.12519 -0.00002 -0.00001 -0.00029 -0.00030 -3.12550 D32 0.01630 0.00002 -0.00001 -0.00025 -0.00026 0.01604 D33 -0.99544 -0.00003 0.00006 -0.00083 -0.00077 -0.99621 D34 2.14605 0.00000 0.00007 -0.00079 -0.00072 2.14533 D35 -0.95589 0.00009 0.00009 0.00083 0.00092 -0.95497 D36 -3.07870 0.00004 0.00013 0.00028 0.00042 -3.07828 D37 1.16702 0.00008 0.00011 0.00064 0.00075 1.16777 D38 -3.12014 0.00002 -0.00003 0.00001 -0.00002 -3.12016 D39 1.04023 -0.00004 0.00002 -0.00054 -0.00052 1.03971 D40 -0.99722 0.00000 -0.00001 -0.00018 -0.00019 -0.99742 D41 1.08169 0.00002 0.00001 0.00017 0.00018 1.08188 D42 -1.04112 -0.00004 0.00005 -0.00037 -0.00031 -1.04144 D43 -3.07858 0.00000 0.00003 -0.00001 0.00001 -3.07857 D44 3.09206 0.00004 -0.00027 0.00167 0.00141 3.09347 D45 0.94515 0.00001 -0.00005 0.00045 0.00040 0.94555 D46 -1.09926 0.00005 -0.00002 0.00181 0.00180 -1.09747 D47 1.06333 0.00004 -0.00024 0.00128 0.00105 1.06437 D48 -1.08358 0.00001 -0.00003 0.00007 0.00004 -1.08354 D49 -3.12800 0.00005 0.00001 0.00143 0.00144 -3.12656 D50 -1.03253 0.00003 -0.00018 0.00139 0.00121 -1.03132 D51 3.10374 0.00000 0.00003 0.00018 0.00021 3.10395 D52 1.05933 0.00004 0.00007 0.00154 0.00160 1.06094 D53 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D54 2.10911 0.00004 -0.00009 0.00060 0.00052 2.10963 D55 -2.10473 0.00005 0.00007 0.00034 0.00041 -2.10432 D56 -2.10931 -0.00004 0.00009 -0.00053 -0.00044 -2.10975 D57 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D58 2.06923 0.00001 0.00015 -0.00022 -0.00007 2.06916 D59 2.10453 -0.00005 -0.00007 -0.00027 -0.00033 2.10420 D60 -2.06946 -0.00001 -0.00015 0.00030 0.00015 -2.06931 D61 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D62 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00008 D63 2.11852 0.00011 -0.00022 0.00149 0.00127 2.11979 D64 -2.14176 0.00023 0.00004 0.00261 0.00266 -2.13910 D65 -2.11884 -0.00011 0.00022 -0.00136 -0.00114 -2.11998 D66 -0.00019 0.00000 0.00000 0.00007 0.00008 -0.00011 D67 2.02272 0.00013 0.00026 0.00120 0.00146 2.02418 D68 2.14140 -0.00023 -0.00004 -0.00248 -0.00252 2.13889 D69 -2.02313 -0.00013 -0.00026 -0.00104 -0.00130 -2.02443 D70 -0.00022 0.00000 0.00000 0.00008 0.00008 -0.00014 D71 1.85762 -0.00004 0.00000 0.00187 0.00187 1.85949 D72 -2.31318 -0.00002 0.00000 0.00221 0.00222 -2.31097 D73 -0.23308 0.00004 -0.00002 0.00327 0.00325 -0.22983 D74 -1.85728 0.00004 0.00000 -0.00200 -0.00200 -1.85928 D75 0.23344 -0.00004 0.00001 -0.00340 -0.00339 0.23006 D76 2.31355 0.00001 -0.00001 -0.00235 -0.00236 2.31119 D77 0.38957 -0.00005 0.00006 -0.00559 -0.00553 0.38403 D78 2.44935 -0.00016 0.00036 -0.00680 -0.00644 2.44291 D79 -1.72378 -0.00001 -0.00018 -0.00568 -0.00586 -1.72963 D80 -0.38972 0.00005 -0.00006 0.00564 0.00559 -0.38413 D81 -2.44952 0.00016 -0.00036 0.00686 0.00650 -2.44302 D82 1.72361 0.00001 0.00018 0.00574 0.00592 1.72953 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005997 0.001800 NO RMS Displacement 0.001278 0.001200 NO Predicted change in Energy=-5.099424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.692524 -0.033073 0.017608 2 6 0 -2.797221 -0.658847 -1.353787 3 6 0 -2.797283 1.930490 -1.354709 4 6 0 -2.692566 1.305698 0.017132 5 1 0 -2.623918 -0.640811 0.915801 6 1 0 -2.623992 1.914079 0.914891 7 6 0 -4.103661 -0.142511 -2.026443 8 1 0 -4.168787 -0.533197 -3.049906 9 1 0 -4.968182 -0.533851 -1.481888 10 6 0 -4.103675 1.413615 -2.027039 11 1 0 -4.168737 1.803513 -3.050807 12 1 0 -4.968243 1.805359 -1.482849 13 1 0 -2.778395 3.023755 -1.320794 14 1 0 -2.778280 -1.752087 -1.319097 15 6 0 -1.630252 1.412508 -2.232106 16 1 0 -1.727392 1.823282 -3.244719 17 6 0 -1.630256 -0.141436 -2.231611 18 1 0 -1.727509 -0.552863 -3.243946 19 8 0 -0.340297 1.778985 -1.749812 20 8 0 -0.340239 -0.507604 -1.749262 21 6 0 0.276617 0.635837 -1.193129 22 1 0 1.337663 0.635783 -1.470969 23 1 0 0.174358 0.636110 -0.097936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511052 0.000000 3 C 2.397876 2.589337 0.000000 4 C 1.338771 2.397876 1.511052 0.000000 5 H 1.086647 2.276266 3.434655 2.145045 0.000000 6 H 2.145044 3.434655 2.276266 1.086647 2.554890 7 C 2.486248 1.557516 2.540705 2.874839 3.330877 8 H 3.440802 2.184903 3.290056 3.868784 4.257350 9 H 2.770900 2.178327 3.286633 3.287770 3.354985 10 C 2.874862 2.540706 1.557513 2.486264 3.882093 11 H 3.868775 3.290007 2.184893 3.440806 4.908682 12 H 3.287872 3.286686 2.178336 2.770977 4.151280 13 H 3.338097 3.682798 1.093954 2.179250 4.295959 14 H 2.179253 1.093954 3.682798 3.338099 2.500706 15 C 2.877384 2.534516 1.549222 2.489777 3.887519 16 H 3.875604 3.298654 2.174465 3.440803 4.917869 17 C 2.489808 1.549225 2.534519 2.877420 3.338104 18 H 3.440809 2.174447 3.298587 3.875592 4.256146 19 O 3.455474 3.483724 2.493159 2.979809 4.263312 20 O 2.979975 2.493198 3.483825 3.455670 3.512192 21 C 3.275533 3.339235 3.339325 3.275590 3.806641 22 H 4.348061 4.334404 4.334462 4.348100 4.797967 23 H 2.946213 3.476256 3.476427 2.946327 3.238602 6 7 8 9 10 6 H 0.000000 7 C 3.882065 0.000000 8 H 4.908683 1.097430 0.000000 9 H 4.151161 1.094114 1.760033 0.000000 10 C 3.330897 1.556126 2.200130 2.199360 0.000000 11 H 4.257373 2.200128 2.336710 2.926412 1.097431 12 H 3.355070 2.199363 2.926370 2.339210 1.094114 13 H 2.500702 3.504213 4.192246 4.180632 2.201749 14 H 4.295961 2.201751 2.532766 2.511229 3.504215 15 C 3.338066 2.928845 3.301321 3.936104 2.481909 16 H 4.256112 3.315900 3.398728 4.377942 2.701350 17 C 3.887561 2.481900 2.695779 3.443520 2.928794 18 H 4.917866 2.701259 2.449056 3.688791 3.315730 19 O 3.512002 4.234570 4.657656 5.180571 3.791222 20 O 4.263542 3.791236 4.043527 4.635735 4.234583 21 C 3.806728 4.526264 4.957406 5.381400 4.526289 22 H 4.798029 5.524699 5.846413 6.413412 5.524707 23 H 3.238794 4.756768 5.379992 5.452509 4.756839 11 12 13 14 15 11 H 0.000000 12 H 1.760030 0.000000 13 H 2.532782 2.511212 0.000000 14 H 4.192193 4.180691 4.775842 0.000000 15 C 2.695748 3.443530 2.178264 3.488010 0.000000 16 H 2.449114 3.688852 2.499446 4.194717 1.097067 17 C 3.301181 3.936092 3.488014 2.178265 1.553944 18 H 3.398442 4.377789 4.194648 2.499460 2.212682 19 O 4.043531 4.635715 2.770890 4.312510 1.425096 20 O 4.657540 5.180656 4.312619 2.770889 2.363071 21 C 4.957378 5.381475 3.879632 3.879490 2.306261 22 H 5.846359 6.413463 4.760976 4.760880 3.160878 23 H 5.380032 5.452658 3.989358 3.989084 2.900706 16 17 18 19 20 16 H 0.000000 17 C 2.212677 0.000000 18 H 2.376145 1.097065 0.000000 19 O 2.039789 2.363079 3.097468 0.000000 20 O 3.097356 1.425091 2.039766 2.286589 0.000000 21 C 3.104045 2.306244 3.104090 1.413246 1.413242 22 H 3.735090 3.160884 3.735184 2.049442 2.049423 23 H 3.863712 2.900652 3.863694 2.073578 2.073588 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099956 1.799583 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 0.633713 0.669236 1.480183 2 6 0 0.730856 1.294660 0.108073 3 6 0 0.730940 -1.294677 0.107813 4 6 0 0.633766 -0.669535 1.480050 5 1 0 0.570045 1.277204 2.378584 6 1 0 0.570140 -1.277686 2.378328 7 6 0 2.033580 0.778164 -0.571630 8 1 0 2.093070 1.168588 -1.595536 9 1 0 2.901081 1.169651 -0.031940 10 6 0 2.033607 -0.777962 -0.571827 11 1 0 2.093039 -1.168121 -1.595838 12 1 0 2.901161 -1.169559 -0.032303 13 1 0 0.712250 -2.387933 0.142111 14 1 0 0.712095 2.387909 0.142587 15 6 0 -0.440906 -0.776930 -0.763281 16 1 0 -0.349336 -1.187962 -1.776308 17 6 0 -0.440916 0.777014 -0.763184 18 1 0 -0.349239 1.188183 -1.776144 19 8 0 -1.728184 -1.143295 -0.273803 20 8 0 -1.728263 1.143294 -0.273838 21 6 0 -2.342037 -0.000010 0.285974 22 1 0 -3.404596 -0.000037 0.013976 23 1 0 -2.233754 -0.000002 1.380587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400881 1.1622019 1.0594419 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9022291009 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\TSLAB\exercise\2\endo b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000438 0.000007 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707212 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025067 0.000098148 0.000005230 2 6 -0.000077920 -0.000027248 -0.000002156 3 6 -0.000077606 0.000026804 -0.000001554 4 6 0.000023838 -0.000098158 0.000005352 5 1 0.000012099 -0.000045348 -0.000012102 6 1 0.000011983 0.000045362 -0.000012055 7 6 0.000060228 0.000033204 0.000041382 8 1 -0.000010103 -0.000025729 0.000014115 9 1 0.000006669 -0.000023305 -0.000016847 10 6 0.000060108 -0.000033429 0.000040243 11 1 -0.000010381 0.000025653 0.000014237 12 1 0.000007123 0.000023230 -0.000016338 13 1 0.000004558 -0.000022886 -0.000017186 14 1 0.000004449 0.000022890 -0.000017083 15 6 -0.000025408 -0.000054740 -0.000168814 16 1 0.000002110 -0.000042573 0.000022730 17 6 -0.000026656 0.000055251 -0.000170300 18 1 0.000002384 0.000043388 0.000021915 19 8 -0.000126753 0.000133102 0.000146865 20 8 -0.000128152 -0.000134557 0.000150516 21 6 0.000419729 0.000000889 0.000187771 22 1 -0.000082904 0.000000553 -0.000079454 23 1 -0.000074462 -0.000000502 -0.000136468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419729 RMS 0.000084084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135272 RMS 0.000032971 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.40D-06 DEPred=-5.10D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 8.4853D-01 5.5562D-02 Trust test= 1.25D+00 RLast= 1.85D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00719 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05473 0.06535 0.06674 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08482 0.08780 0.09214 0.10139 0.10352 Eigenvalues --- 0.11746 0.12151 0.12553 0.15306 0.16000 Eigenvalues --- 0.16853 0.18523 0.21845 0.23893 0.24230 Eigenvalues --- 0.25538 0.25942 0.27248 0.28069 0.28844 Eigenvalues --- 0.30001 0.32699 0.32905 0.33020 0.33085 Eigenvalues --- 0.33195 0.33201 0.33363 0.33381 0.33876 Eigenvalues --- 0.34490 0.35560 0.35920 0.36217 0.37137 Eigenvalues --- 0.39083 0.39472 0.52172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.51760282D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39991 -0.35986 -0.06365 0.02360 Iteration 1 RMS(Cart)= 0.00123223 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85547 0.00000 -0.00029 0.00009 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.94328 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R5 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06734 R6 2.92761 -0.00001 0.00023 -0.00004 0.00019 2.92780 R7 2.85547 0.00000 -0.00029 0.00009 -0.00020 2.85528 R8 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R10 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R11 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R13 2.06758 -0.00001 0.00021 -0.00013 0.00008 2.06765 R14 2.94065 0.00001 -0.00025 0.00006 -0.00019 2.94046 R15 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R16 2.06758 -0.00001 0.00021 -0.00013 0.00008 2.06765 R17 2.07316 -0.00004 0.00019 -0.00016 0.00003 2.07319 R18 2.93653 -0.00006 0.00077 -0.00057 0.00020 2.93672 R19 2.69304 0.00006 -0.00031 0.00004 -0.00028 2.69277 R20 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R21 2.69303 0.00006 -0.00031 0.00004 -0.00027 2.69276 R22 2.67065 0.00013 0.00035 0.00008 0.00044 2.67108 R23 2.67064 0.00014 0.00036 0.00009 0.00044 2.67108 R24 2.07269 -0.00006 0.00011 -0.00013 -0.00003 2.07266 R25 2.07862 -0.00013 0.00015 -0.00039 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A3 2.16467 0.00005 0.00001 0.00016 0.00017 2.16484 A4 1.88893 0.00001 0.00023 0.00015 0.00039 1.88931 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96499 A6 1.90049 -0.00003 -0.00031 -0.00033 -0.00063 1.89985 A7 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A8 1.85084 0.00002 0.00011 0.00017 0.00028 1.85113 A9 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A10 1.88895 0.00001 0.00023 0.00015 0.00038 1.88932 A11 1.96479 0.00001 0.00006 0.00014 0.00020 1.96498 A12 1.90045 -0.00003 -0.00030 -0.00031 -0.00061 1.89984 A13 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A14 1.85086 0.00002 0.00011 0.00017 0.00027 1.85113 A15 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16467 0.00005 0.00001 0.00016 0.00017 2.16484 A18 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A19 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A20 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A21 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A22 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A23 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A24 1.93677 0.00002 -0.00013 0.00028 0.00016 1.93693 A25 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A26 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91179 A27 1.90633 -0.00001 0.00000 -0.00009 -0.00009 1.90624 A28 1.93439 0.00001 0.00007 0.00017 0.00024 1.93463 A29 1.93678 0.00002 -0.00013 0.00028 0.00016 1.93693 A30 1.86496 -0.00001 -0.00017 -0.00011 -0.00028 1.86468 A31 1.90801 0.00003 0.00047 0.00002 0.00050 1.90851 A32 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A33 1.98692 -0.00007 -0.00071 -0.00047 -0.00118 1.98574 A34 1.95489 -0.00002 0.00032 -0.00039 -0.00007 1.95482 A35 1.87155 0.00003 0.00003 0.00058 0.00062 1.87216 A36 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A37 1.91151 0.00000 -0.00015 0.00008 -0.00007 1.91144 A38 1.90798 0.00003 0.00048 0.00003 0.00051 1.90849 A39 1.98697 -0.00007 -0.00072 -0.00048 -0.00120 1.98577 A40 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A41 1.83076 0.00003 0.00003 0.00016 0.00019 1.83095 A42 1.87152 0.00003 0.00003 0.00060 0.00063 1.87215 A43 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 A44 1.89696 0.00001 0.00050 0.00060 0.00109 1.89805 A45 1.88485 -0.00005 0.00012 0.00010 0.00021 1.88506 A46 1.89921 0.00002 -0.00042 0.00048 0.00007 1.89928 A47 1.92988 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A48 1.89919 0.00002 -0.00042 0.00049 0.00008 1.89927 A49 1.92990 -0.00004 -0.00012 -0.00061 -0.00073 1.92917 A50 1.92000 0.00009 0.00093 0.00018 0.00111 1.92111 D1 -1.00831 0.00001 0.00029 0.00008 0.00037 -1.00795 D2 3.12551 0.00000 0.00010 -0.00010 0.00001 3.12552 D3 0.99621 0.00002 0.00038 0.00019 0.00057 0.99678 D4 2.13331 0.00000 0.00033 0.00064 0.00097 2.13428 D5 -0.01605 0.00000 0.00015 0.00047 0.00061 -0.01543 D6 -2.14535 0.00002 0.00042 0.00076 0.00118 -2.14417 D7 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 D8 -3.14155 0.00000 0.00004 0.00058 0.00062 -3.14093 D9 3.14154 0.00000 -0.00003 -0.00059 -0.00062 3.14093 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07837 0.00000 -0.00005 0.00000 -0.00005 3.07832 D12 -1.16768 -0.00002 -0.00016 -0.00034 -0.00050 -1.16818 D13 0.95505 -0.00001 -0.00028 -0.00004 -0.00032 0.95473 D14 -1.03964 0.00002 0.00017 0.00026 0.00043 -1.03920 D15 0.99750 -0.00001 0.00006 -0.00007 -0.00001 0.99749 D16 3.12023 0.00001 -0.00006 0.00023 0.00017 3.12040 D17 1.04150 0.00002 0.00014 0.00021 0.00035 1.04185 D18 3.07864 0.00000 0.00002 -0.00012 -0.00010 3.07854 D19 -1.08182 0.00001 -0.00009 0.00017 0.00008 -1.08174 D20 -0.94543 -0.00002 -0.00025 -0.00025 -0.00051 -0.94594 D21 -3.09334 -0.00001 -0.00086 0.00017 -0.00069 -3.09403 D22 1.09761 -0.00002 -0.00077 -0.00030 -0.00107 1.09654 D23 1.08365 -0.00001 -0.00008 -0.00014 -0.00022 1.08343 D24 -1.06426 0.00000 -0.00068 0.00028 -0.00041 -1.06466 D25 3.12669 -0.00001 -0.00059 -0.00019 -0.00078 3.12591 D26 -3.10386 -0.00001 -0.00007 -0.00013 -0.00020 -3.10406 D27 1.03142 0.00000 -0.00068 0.00029 -0.00039 1.03103 D28 -1.06082 0.00000 -0.00058 -0.00018 -0.00076 -1.06158 D29 1.00832 -0.00001 -0.00030 -0.00006 -0.00036 1.00795 D30 -2.13333 -0.00001 -0.00033 -0.00063 -0.00096 -2.13429 D31 -3.12550 0.00000 -0.00012 0.00011 -0.00001 -3.12551 D32 0.01604 0.00000 -0.00014 -0.00046 -0.00061 0.01543 D33 -0.99621 -0.00002 -0.00039 -0.00017 -0.00057 -0.99678 D34 2.14533 -0.00002 -0.00042 -0.00074 -0.00116 2.14416 D35 -0.95497 0.00001 0.00026 0.00002 0.00028 -0.95470 D36 -3.07828 0.00000 0.00003 -0.00002 0.00001 -3.07828 D37 1.16777 0.00002 0.00014 0.00031 0.00045 1.16822 D38 -3.12016 -0.00001 0.00004 -0.00024 -0.00020 -3.12036 D39 1.03971 -0.00002 -0.00019 -0.00029 -0.00047 1.03924 D40 -0.99742 0.00001 -0.00008 0.00005 -0.00003 -0.99745 D41 1.08188 -0.00001 0.00008 -0.00018 -0.00011 1.08177 D42 -1.04144 -0.00002 -0.00015 -0.00023 -0.00038 -1.04182 D43 -3.07857 0.00000 -0.00004 0.00010 0.00006 -3.07850 D44 3.09347 0.00001 0.00083 -0.00021 0.00062 3.09409 D45 0.94555 0.00002 0.00022 0.00022 0.00044 0.94599 D46 -1.09747 0.00002 0.00073 0.00025 0.00099 -1.09648 D47 1.06437 0.00000 0.00065 -0.00031 0.00034 1.06471 D48 -1.08354 0.00001 0.00005 0.00011 0.00016 -1.08339 D49 -3.12656 0.00001 0.00056 0.00015 0.00071 -3.12585 D50 -1.03132 0.00000 0.00065 -0.00032 0.00033 -1.03099 D51 3.10395 0.00001 0.00004 0.00011 0.00015 3.10410 D52 1.06094 0.00000 0.00055 0.00014 0.00070 1.06163 D53 -0.00005 0.00000 0.00001 0.00001 0.00003 -0.00003 D54 2.10963 0.00000 0.00030 -0.00020 0.00010 2.10973 D55 -2.10432 0.00000 0.00006 -0.00006 0.00000 -2.10432 D56 -2.10975 0.00000 -0.00027 0.00024 -0.00004 -2.10979 D57 -0.00007 0.00000 0.00002 0.00002 0.00004 -0.00003 D58 2.06916 0.00000 -0.00023 0.00017 -0.00006 2.06910 D59 2.10420 0.00000 -0.00003 0.00009 0.00007 2.10426 D60 -2.06931 0.00000 0.00026 -0.00012 0.00014 -2.06917 D61 -0.00008 0.00000 0.00002 0.00002 0.00004 -0.00004 D62 -0.00008 0.00000 0.00002 0.00002 0.00005 -0.00004 D63 2.11979 0.00002 0.00074 -0.00014 0.00059 2.12038 D64 -2.13910 0.00006 0.00095 0.00046 0.00141 -2.13769 D65 -2.11998 -0.00002 -0.00068 0.00020 -0.00048 -2.12046 D66 -0.00011 0.00000 0.00003 0.00003 0.00006 -0.00005 D67 2.02418 0.00004 0.00024 0.00064 0.00088 2.02506 D68 2.13889 -0.00006 -0.00089 -0.00040 -0.00129 2.13760 D69 -2.02443 -0.00004 -0.00018 -0.00056 -0.00074 -2.02517 D70 -0.00014 0.00000 0.00003 0.00004 0.00008 -0.00006 D71 1.85949 0.00002 0.00094 0.00202 0.00297 1.86246 D72 -2.31097 0.00003 0.00111 0.00217 0.00329 -2.30768 D73 -0.22983 0.00003 0.00151 0.00209 0.00359 -0.22624 D74 -1.85928 -0.00002 -0.00099 -0.00209 -0.00308 -1.86237 D75 0.23006 -0.00003 -0.00156 -0.00216 -0.00372 0.22633 D76 2.31119 -0.00003 -0.00117 -0.00224 -0.00341 2.30778 D77 0.38403 -0.00007 -0.00261 -0.00364 -0.00624 0.37779 D78 2.44291 -0.00007 -0.00326 -0.00273 -0.00600 2.43692 D79 -1.72963 0.00003 -0.00246 -0.00258 -0.00504 -1.73467 D80 -0.38413 0.00007 0.00263 0.00367 0.00630 -0.37783 D81 -2.44302 0.00007 0.00329 0.00277 0.00606 -2.43696 D82 1.72953 -0.00003 0.00249 0.00262 0.00510 1.73463 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008401 0.001800 NO RMS Displacement 0.001232 0.001200 NO Predicted change in Energy=-1.548866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.692880 -0.033101 0.017397 2 6 0 -2.797971 -0.658830 -1.353873 3 6 0 -2.798006 1.930458 -1.354784 4 6 0 -2.692904 1.305697 0.016927 5 1 0 -2.623476 -0.640983 0.915401 6 1 0 -2.623520 1.914212 0.914503 7 6 0 -4.104040 -0.142451 -2.026773 8 1 0 -4.168952 -0.533366 -3.050181 9 1 0 -4.968710 -0.533975 -1.482502 10 6 0 -4.104050 1.413572 -2.027341 11 1 0 -4.168932 1.803738 -3.051036 12 1 0 -4.968744 1.805483 -1.483387 13 1 0 -2.779122 3.023762 -1.321077 14 1 0 -2.779058 -1.752109 -1.319398 15 6 0 -1.630374 1.412544 -2.231605 16 1 0 -1.726420 1.823232 -3.244374 17 6 0 -1.630371 -0.141503 -2.231084 18 1 0 -1.726464 -0.552875 -3.243570 19 8 0 -0.341530 1.779258 -1.746955 20 8 0 -0.341497 -0.507881 -1.746265 21 6 0 0.277783 0.635863 -1.192864 22 1 0 1.337669 0.635787 -1.475037 23 1 0 0.178804 0.636199 -0.097499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510948 0.000000 3 C 2.397811 2.589288 0.000000 4 C 1.338799 2.397811 1.510948 0.000000 5 H 1.086622 2.276043 3.434605 2.145143 0.000000 6 H 2.145143 3.434604 2.276043 1.086622 2.555195 7 C 2.486355 1.557323 2.540521 2.874917 3.331214 8 H 3.440798 2.184672 3.290029 3.868852 4.257454 9 H 2.771277 2.178128 3.286593 3.288156 3.355817 10 C 2.874929 2.540522 1.557322 2.486362 3.882399 11 H 3.868849 3.290005 2.184666 3.440799 4.908943 12 H 3.288207 3.286620 2.178132 2.771313 4.152067 13 H 3.338168 3.682786 1.093987 2.179320 4.296093 14 H 2.179320 1.093987 3.682786 3.338168 2.500626 15 C 2.876947 2.534618 1.549327 2.489233 3.886756 16 H 3.875457 3.298915 2.174935 3.440642 4.917397 17 C 2.489246 1.549327 2.534619 2.876963 3.337080 18 H 3.440644 2.174927 3.298887 3.875453 4.255517 19 O 3.453467 3.483229 2.492175 2.977331 4.260632 20 O 2.977402 2.492192 3.483273 3.453553 3.508506 21 C 3.276749 3.341020 3.341058 3.276774 3.806891 22 H 4.349724 4.335232 4.335256 4.349742 4.799480 23 H 2.950887 3.480914 3.480987 2.950937 3.241903 6 7 8 9 10 6 H 0.000000 7 C 3.882384 0.000000 8 H 4.908942 1.097448 0.000000 9 H 4.152008 1.094156 1.759895 0.000000 10 C 3.331224 1.556024 2.200223 2.199415 0.000000 11 H 4.257465 2.200223 2.337104 2.926576 1.097448 12 H 3.355857 2.199416 2.926555 2.339458 1.094156 13 H 2.500626 3.504043 4.192205 4.180651 2.201579 14 H 4.296093 2.201580 2.532341 2.510982 3.504044 15 C 3.337065 2.928992 3.301668 3.936316 2.482095 16 H 4.255505 3.316555 3.399592 4.378706 2.702242 17 C 3.886775 2.482092 2.696085 3.443678 2.928969 18 H 4.917397 2.702205 2.450210 3.689699 3.316480 19 O 3.508426 4.234117 4.657874 5.179940 3.790633 20 O 4.260733 3.790640 4.043546 4.634799 4.234122 21 C 3.806931 4.527863 4.958848 5.383131 4.527873 22 H 4.799509 5.524696 5.845586 6.413955 5.524698 23 H 3.241988 4.761423 5.384162 5.457513 4.761453 11 12 13 14 15 11 H 0.000000 12 H 1.759894 0.000000 13 H 2.532349 2.510974 0.000000 14 H 4.192180 4.180679 4.775872 0.000000 15 C 2.696067 3.443682 2.178235 3.488070 0.000000 16 H 2.450229 3.689723 2.499705 4.194835 1.097082 17 C 3.301602 3.936311 3.488072 2.178235 1.554048 18 H 3.399462 4.378639 4.194806 2.499711 2.212731 19 O 4.043542 4.634789 2.769841 4.312181 1.424950 20 O 4.657818 5.179979 4.312227 2.769842 2.363217 21 C 4.958832 5.383164 3.881130 3.881069 2.307223 22 H 5.845558 6.413978 4.761733 4.761693 3.159910 23 H 5.384175 5.457579 3.993361 3.993245 2.903489 16 17 18 19 20 16 H 0.000000 17 C 2.212728 0.000000 18 H 2.376107 1.097082 0.000000 19 O 2.040127 2.363221 3.097860 0.000000 20 O 3.097811 1.424949 2.040118 2.287139 0.000000 21 C 3.104089 2.307217 3.104110 1.413477 1.413475 22 H 3.732188 3.159913 3.732230 2.049677 2.049668 23 H 3.865456 2.903467 3.865450 2.073171 2.073177 21 22 23 21 C 0.000000 22 H 1.096805 0.000000 23 H 1.099828 1.800161 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 0.632555 0.669336 1.479937 2 6 0 0.731193 1.294640 0.107994 3 6 0 0.731230 -1.294647 0.107884 4 6 0 0.632580 -0.669462 1.479881 5 1 0 0.567375 1.277496 2.378069 6 1 0 0.567420 -1.277699 2.377962 7 6 0 2.034084 0.778055 -0.570882 8 1 0 2.094181 1.168653 -1.594705 9 1 0 2.901304 1.169747 -0.030805 10 6 0 2.034094 -0.777969 -0.570968 11 1 0 2.094161 -1.168451 -1.594837 12 1 0 2.901338 -1.169711 -0.030967 13 1 0 0.712507 -2.387941 0.142018 14 1 0 0.712441 2.387931 0.142220 15 6 0 -0.440515 -0.777006 -0.763595 16 1 0 -0.349233 -1.188007 -1.776677 17 6 0 -0.440519 0.777042 -0.763554 18 1 0 -0.349191 1.188100 -1.776608 19 8 0 -1.727065 -1.143570 -0.272774 20 8 0 -1.727099 1.143569 -0.272791 21 6 0 -2.343766 -0.000004 0.283871 22 1 0 -3.404968 -0.000016 0.006686 23 1 0 -2.239636 -0.000001 1.378758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404778 1.1623277 1.0593464 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9088709294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\TSLAB\exercise\2\endo b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000239 0.000005 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709197 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014588 0.000123097 0.000037143 2 6 -0.000011087 -0.000041494 -0.000102261 3 6 -0.000010861 0.000041145 -0.000102403 4 6 0.000014395 -0.000123232 0.000037236 5 1 0.000004143 -0.000034028 0.000014045 6 1 0.000004147 0.000034214 0.000014102 7 6 -0.000019181 -0.000026832 0.000028654 8 1 -0.000002988 0.000002545 0.000007329 9 1 0.000014999 0.000007365 -0.000019411 10 6 -0.000019389 0.000026622 0.000028109 11 1 -0.000003151 -0.000002579 0.000007472 12 1 0.000015104 -0.000007326 -0.000019156 13 1 0.000003072 -0.000043523 0.000004072 14 1 0.000003070 0.000043589 0.000004008 15 6 -0.000046656 -0.000168379 -0.000032950 16 1 -0.000001606 -0.000024773 0.000026493 17 6 -0.000046620 0.000168790 -0.000033750 18 1 -0.000001402 0.000025234 0.000026164 19 8 0.000067180 0.000093616 0.000070398 20 8 0.000066368 -0.000094353 0.000072067 21 6 -0.000026111 0.000000432 -0.000002064 22 1 -0.000045152 0.000000204 -0.000008069 23 1 0.000027139 -0.000000334 -0.000057228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168790 RMS 0.000051012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111623 RMS 0.000021496 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.98D-06 DEPred=-1.55D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 8.4853D-01 5.2172D-02 Trust test= 1.28D+00 RLast= 1.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00514 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05014 0.05515 0.06535 0.06881 Eigenvalues --- 0.07492 0.07567 0.07741 0.07923 0.08388 Eigenvalues --- 0.08444 0.08791 0.09267 0.10145 0.10578 Eigenvalues --- 0.11747 0.12150 0.12697 0.15078 0.16000 Eigenvalues --- 0.16846 0.18526 0.21788 0.24090 0.24229 Eigenvalues --- 0.25538 0.25926 0.27385 0.28069 0.28677 Eigenvalues --- 0.30309 0.32827 0.32905 0.33020 0.33153 Eigenvalues --- 0.33195 0.33212 0.33381 0.33386 0.33903 Eigenvalues --- 0.34224 0.35736 0.35933 0.36217 0.37036 Eigenvalues --- 0.39095 0.39569 0.52340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.59280219D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34765 -0.40131 0.04073 0.01293 0.00000 Iteration 1 RMS(Cart)= 0.00072272 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R5 2.06734 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R14 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R15 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R16 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R17 2.07319 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R18 2.93672 -0.00011 -0.00006 -0.00039 -0.00046 2.93627 R19 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69276 0.00007 0.00002 0.00001 0.00004 2.69280 R22 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A3 2.16484 0.00003 0.00012 0.00007 0.00019 2.16503 A4 1.88931 0.00001 0.00010 0.00008 0.00017 1.88949 A5 1.96499 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.89985 -0.00002 -0.00018 -0.00016 -0.00033 1.89952 A7 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A10 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A13 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A14 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00003 0.00012 0.00008 0.00019 2.16503 A18 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A19 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A20 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90631 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86459 A23 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A24 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91180 A27 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A28 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A29 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A33 1.98574 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A34 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A35 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A36 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A37 1.91144 0.00001 -0.00001 0.00003 0.00003 1.91146 A38 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A39 1.98577 -0.00002 -0.00035 -0.00010 -0.00044 1.98532 A40 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A41 1.83095 0.00003 0.00008 0.00020 0.00027 1.83123 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.89805 -0.00005 0.00027 -0.00014 0.00012 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00051 1.88557 A46 1.89928 -0.00002 0.00004 -0.00026 -0.00023 1.89905 A47 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92917 0.00000 -0.00026 0.00016 -0.00009 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -1.00795 -0.00001 0.00007 -0.00004 0.00004 -1.00791 D2 3.12552 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D3 0.99678 0.00001 0.00015 0.00011 0.00026 0.99704 D4 2.13428 -0.00001 0.00027 -0.00001 0.00025 2.13454 D5 -0.01543 0.00000 0.00017 -0.00003 0.00015 -0.01529 D6 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14370 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.14093 0.00000 0.00020 0.00002 0.00022 -3.14071 D9 3.14093 0.00000 -0.00020 -0.00002 -0.00021 3.14072 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07832 0.00000 0.00002 -0.00006 -0.00004 3.07828 D12 -1.16818 0.00000 -0.00014 0.00005 -0.00010 -1.16828 D13 0.95473 0.00001 -0.00006 0.00004 -0.00002 0.95471 D14 -1.03920 0.00000 0.00015 -0.00012 0.00003 -1.03917 D15 0.99749 0.00000 -0.00002 -0.00001 -0.00003 0.99745 D16 3.12040 0.00001 0.00007 -0.00002 0.00005 3.12044 D17 1.04185 0.00001 0.00013 0.00000 0.00013 1.04198 D18 3.07854 0.00001 -0.00004 0.00011 0.00007 3.07860 D19 -1.08174 0.00002 0.00005 0.00010 0.00015 -1.08159 D20 -0.94594 -0.00002 -0.00015 -0.00016 -0.00031 -0.94625 D21 -3.09403 -0.00001 -0.00019 -0.00007 -0.00026 -3.09429 D22 1.09654 0.00000 -0.00027 0.00004 -0.00023 1.09631 D23 1.08343 0.00000 -0.00007 -0.00007 -0.00013 1.08330 D24 -1.06466 0.00001 -0.00011 0.00003 -0.00008 -1.06474 D25 3.12591 0.00002 -0.00019 0.00014 -0.00005 3.12586 D26 -3.10406 0.00000 -0.00005 0.00006 0.00000 -3.10405 D27 1.03103 0.00001 -0.00010 0.00015 0.00006 1.03109 D28 -1.06158 0.00002 -0.00018 0.00027 0.00009 -1.06150 D29 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D30 -2.13429 0.00001 -0.00026 0.00002 -0.00025 -2.13454 D31 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D32 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D33 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D34 2.14416 -0.00001 -0.00034 -0.00013 -0.00047 2.14369 D35 -0.95470 -0.00001 0.00005 -0.00005 0.00000 -0.95470 D36 -3.07828 0.00000 -0.00003 0.00004 0.00001 -3.07827 D37 1.16822 0.00000 0.00013 -0.00006 0.00007 1.16829 D38 -3.12036 -0.00001 -0.00008 0.00001 -0.00007 -3.12043 D39 1.03924 0.00000 -0.00016 0.00011 -0.00005 1.03919 D40 -0.99745 0.00000 0.00001 0.00000 0.00001 -0.99744 D41 1.08177 -0.00002 -0.00005 -0.00011 -0.00017 1.08160 D42 -1.04182 -0.00001 -0.00014 -0.00001 -0.00015 -1.04197 D43 -3.07850 -0.00001 0.00003 -0.00012 -0.00009 -3.07859 D44 3.09409 0.00001 0.00017 0.00005 0.00022 3.09431 D45 0.94599 0.00002 0.00013 0.00015 0.00028 0.94626 D46 -1.09648 0.00000 0.00025 -0.00006 0.00019 -1.09629 D47 1.06471 -0.00001 0.00009 -0.00005 0.00005 1.06476 D48 -1.08339 0.00000 0.00005 0.00005 0.00010 -1.08328 D49 -3.12585 -0.00002 0.00017 -0.00016 0.00001 -3.12584 D50 -1.03099 -0.00001 0.00008 -0.00017 -0.00009 -1.03108 D51 3.10410 0.00000 0.00004 -0.00007 -0.00003 3.10407 D52 1.06163 -0.00002 0.00016 -0.00028 -0.00012 1.06151 D53 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D54 2.10973 -0.00001 0.00001 0.00000 0.00001 2.10974 D55 -2.10432 -0.00001 -0.00001 -0.00008 -0.00008 -2.10441 D56 -2.10979 0.00001 0.00001 0.00002 0.00003 -2.10976 D57 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D58 2.06910 0.00000 -0.00001 -0.00006 -0.00007 2.06903 D59 2.10426 0.00001 0.00003 0.00010 0.00013 2.10439 D60 -2.06917 0.00000 0.00003 0.00009 0.00012 -2.06905 D61 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 D62 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00001 D63 2.12038 0.00000 0.00016 -0.00004 0.00011 2.12050 D64 -2.13769 0.00001 0.00038 0.00000 0.00038 -2.13732 D65 -2.12046 0.00000 -0.00013 0.00008 -0.00005 -2.12052 D66 -0.00005 0.00000 0.00002 0.00002 0.00003 -0.00001 D67 2.02506 0.00001 0.00024 0.00006 0.00030 2.02536 D68 2.13760 -0.00001 -0.00035 0.00004 -0.00031 2.13729 D69 -2.02517 -0.00001 -0.00020 -0.00002 -0.00022 -2.02539 D70 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D71 1.86246 0.00002 0.00083 0.00089 0.00172 1.86418 D72 -2.30768 0.00001 0.00090 0.00079 0.00169 -2.30599 D73 -0.22624 0.00001 0.00097 0.00078 0.00175 -0.22448 D74 -1.86237 -0.00002 -0.00086 -0.00093 -0.00179 -1.86415 D75 0.22633 -0.00001 -0.00101 -0.00081 -0.00182 0.22451 D76 2.30778 -0.00001 -0.00093 -0.00082 -0.00176 2.30602 D77 0.37779 0.00000 -0.00170 -0.00126 -0.00296 0.37483 D78 2.43692 -0.00001 -0.00160 -0.00146 -0.00306 2.43385 D79 -1.73467 -0.00003 -0.00126 -0.00185 -0.00311 -1.73778 D80 -0.37783 0.00000 0.00171 0.00127 0.00299 -0.37484 D81 -2.43696 0.00001 0.00162 0.00147 0.00309 -2.43387 D82 1.73463 0.00003 0.00127 0.00187 0.00314 1.73777 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005567 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-3.156724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693198 -0.033083 0.017441 2 6 0 -2.798334 -0.658745 -1.353938 3 6 0 -2.798355 1.930366 -1.354844 4 6 0 -2.693207 1.305665 0.016973 5 1 0 -2.623588 -0.641157 0.915332 6 1 0 -2.623606 1.914368 0.914438 7 6 0 -4.104282 -0.142425 -2.026991 8 1 0 -4.169046 -0.533327 -3.050414 9 1 0 -4.969057 -0.533984 -1.482950 10 6 0 -4.104292 1.413554 -2.027541 11 1 0 -4.169049 1.803731 -3.051242 12 1 0 -4.969078 1.805488 -1.483787 13 1 0 -2.779402 3.023626 -1.321163 14 1 0 -2.779364 -1.751981 -1.319493 15 6 0 -1.630369 1.412416 -2.231157 16 1 0 -1.725913 1.822967 -3.244002 17 6 0 -1.630362 -0.141390 -2.230621 18 1 0 -1.725915 -0.552642 -3.243180 19 8 0 -0.341969 1.779513 -1.745566 20 8 0 -0.341949 -0.508139 -1.744800 21 6 0 0.278316 0.635877 -1.192918 22 1 0 1.337502 0.635788 -1.477533 23 1 0 0.181750 0.636245 -0.097422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555526 7 C 2.486527 1.557269 2.540411 2.875045 3.331434 8 H 3.440946 2.184631 3.289914 3.868961 4.257606 9 H 2.771572 2.178130 3.286545 3.288400 3.356258 10 C 2.875047 2.540411 1.557269 2.486531 3.882631 11 H 3.868958 3.289907 2.184629 3.440947 4.909138 12 H 3.288413 3.286553 2.178132 2.771586 4.152489 13 H 3.338078 3.682565 1.093943 2.179317 4.296140 14 H 2.179317 1.093943 3.682565 3.338078 2.500527 15 C 2.876676 2.534436 1.549319 2.488997 3.886392 16 H 3.875251 3.298685 2.174991 3.440525 4.917091 17 C 2.489002 1.549318 2.534436 2.876679 3.336657 18 H 3.440526 2.174988 3.298676 3.875248 4.255216 19 O 3.452822 3.483132 2.491838 2.976474 4.259790 20 O 2.976498 2.491843 3.483145 3.452845 3.507117 21 C 3.277556 3.341819 3.341830 3.277561 3.807438 22 H 4.350732 4.335462 4.335469 4.350735 4.800690 23 H 2.954068 3.483781 3.483803 2.954080 3.244587 6 7 8 9 10 6 H 0.000000 7 C 3.882628 0.000000 8 H 4.909139 1.097449 0.000000 9 H 4.152474 1.094137 1.759819 0.000000 10 C 3.331439 1.555979 2.200184 2.199387 0.000000 11 H 4.257611 2.200183 2.337058 2.926511 1.097449 12 H 3.356274 2.199388 2.926504 2.339473 1.094137 13 H 2.500527 3.503909 4.192056 4.180593 2.201508 14 H 4.296141 2.201507 2.532276 2.510974 3.503909 15 C 3.336652 2.929072 3.301815 3.936385 2.482288 16 H 4.255212 3.316703 3.399779 4.378871 2.702607 17 C 3.886396 2.482287 2.696404 3.443839 2.929064 18 H 4.917090 2.702596 2.450800 3.690085 3.316681 19 O 3.507090 4.234153 4.658152 5.179883 3.790582 20 O 4.259817 3.790584 4.043753 4.634583 4.234155 21 C 3.807446 4.528642 4.959472 5.384016 4.528646 22 H 4.800695 5.524539 5.844900 6.414132 5.524540 23 H 3.244608 4.764413 5.386789 5.460764 4.764422 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.532279 2.510974 0.000000 14 H 4.192048 4.180601 4.775607 0.000000 15 C 2.696398 3.443841 2.178156 3.487797 0.000000 16 H 2.450804 3.690092 2.499746 4.194490 1.097057 17 C 3.301794 3.936384 3.487797 2.178156 1.553806 18 H 3.399740 4.378852 4.194481 2.499748 2.212413 19 O 4.043751 4.634581 2.769298 4.312062 1.424969 20 O 4.658135 5.179895 4.312077 2.769299 2.363282 21 C 4.959467 5.384027 3.881679 3.881661 2.307387 22 H 5.844891 6.414139 4.761839 4.761827 3.159012 23 H 5.386792 5.460784 3.995691 3.995657 2.905004 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097057 0.000000 19 O 2.040220 2.363283 3.097919 0.000000 20 O 3.097905 1.424968 2.040217 2.287652 0.000000 21 C 3.103717 2.307385 3.103722 1.413534 1.413533 22 H 3.730189 3.159013 3.730200 2.049529 2.049526 23 H 3.866323 2.904997 3.866320 2.073095 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632216 0.669356 1.479909 2 6 0 0.731370 1.294554 0.107874 3 6 0 0.731381 -1.294557 0.107842 4 6 0 0.632220 -0.669393 1.479893 5 1 0 0.566525 1.277733 2.377890 6 1 0 0.566533 -1.277793 2.377858 7 6 0 2.034369 0.778002 -0.570695 8 1 0 2.094669 1.168558 -1.594523 9 1 0 2.901510 1.169741 -0.030564 10 6 0 2.034372 -0.777977 -0.570720 11 1 0 2.094662 -1.168499 -1.594562 12 1 0 2.901521 -1.169731 -0.030612 13 1 0 0.712572 -2.387805 0.141974 14 1 0 0.712553 2.387802 0.142033 15 6 0 -0.440415 -0.776898 -0.763543 16 1 0 -0.349292 -1.187791 -1.776656 17 6 0 -0.440416 0.776908 -0.763531 18 1 0 -0.349280 1.187818 -1.776636 19 8 0 -1.726686 -1.143826 -0.272212 20 8 0 -1.726696 1.143826 -0.272218 21 6 0 -2.344552 -0.000001 0.282750 22 1 0 -3.404968 -0.000004 0.002758 23 1 0 -2.243207 0.000000 1.377815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406883 1.1622973 1.0592401 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066030004 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\TSLAB\exercise\2\endo b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000088 0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001674 0.000043858 0.000021212 2 6 0.000001982 -0.000024297 -0.000058772 3 6 0.000002420 0.000024146 -0.000058712 4 6 0.000000812 -0.000043704 0.000021270 5 1 0.000001160 -0.000011082 0.000005551 6 1 0.000001121 0.000011019 0.000005445 7 6 -0.000011589 -0.000031903 0.000011223 8 1 0.000003133 0.000002633 0.000004464 9 1 0.000009742 0.000003202 -0.000003700 10 6 -0.000011502 0.000031903 0.000011029 11 1 0.000003066 -0.000002614 0.000004516 12 1 0.000009871 -0.000003216 -0.000003593 13 1 0.000002374 -0.000015302 0.000005287 14 1 0.000002421 0.000015232 0.000005295 15 6 -0.000056209 -0.000081984 -0.000014251 16 1 -0.000008442 -0.000006854 0.000005258 17 6 -0.000056021 0.000081983 -0.000014675 18 1 -0.000008517 0.000006945 0.000005168 19 8 0.000045627 -0.000012107 0.000043407 20 8 0.000045140 0.000011884 0.000043852 21 6 -0.000004130 0.000000225 -0.000061220 22 1 0.000015857 0.000000119 0.000024768 23 1 0.000010012 -0.000000088 -0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081984 RMS 0.000026901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066679 RMS 0.000011628 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.06D-07 DEPred=-3.16D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03013 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05011 0.05547 0.06535 0.06875 Eigenvalues --- 0.07564 0.07568 0.07741 0.07958 0.08391 Eigenvalues --- 0.08445 0.08785 0.09663 0.10147 0.10449 Eigenvalues --- 0.11750 0.12153 0.12470 0.14616 0.16000 Eigenvalues --- 0.16845 0.18528 0.20201 0.24228 0.24782 Eigenvalues --- 0.25538 0.25807 0.27423 0.28069 0.28575 Eigenvalues --- 0.30132 0.32888 0.32905 0.33020 0.33194 Eigenvalues --- 0.33195 0.33229 0.33340 0.33381 0.33905 Eigenvalues --- 0.34488 0.35084 0.35940 0.36217 0.36342 Eigenvalues --- 0.39101 0.39340 0.51256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.20364105D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12345 -0.02430 -0.18803 0.08312 0.00576 Iteration 1 RMS(Cart)= 0.00014263 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R5 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R6 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R14 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R15 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R16 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R17 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R18 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A7 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A9 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A10 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A13 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A15 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A20 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A24 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A27 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A28 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A29 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A32 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A33 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A34 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A35 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A36 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00004 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D2 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12539 D3 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D4 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D5 -0.01529 0.00000 0.00004 -0.00009 -0.00004 -0.01533 D6 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14071 0.00000 0.00008 -0.00006 0.00002 -3.14069 D9 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07828 0.00000 0.00004 -0.00004 0.00000 3.07828 D12 -1.16828 0.00000 0.00000 0.00001 0.00001 -1.16826 D13 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D14 -1.03917 0.00000 0.00001 -0.00005 -0.00003 -1.03921 D15 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D16 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D17 1.04198 0.00000 0.00004 0.00002 0.00005 1.04203 D18 3.07860 0.00000 0.00000 0.00006 0.00006 3.07867 D19 -1.08159 0.00001 0.00005 0.00004 0.00009 -1.08150 D20 -0.94625 0.00000 -0.00005 -0.00001 -0.00005 -0.94630 D21 -3.09429 0.00000 0.00002 -0.00003 -0.00001 -3.09430 D22 1.09631 0.00000 0.00003 -0.00005 -0.00002 1.09629 D23 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D24 -1.06474 0.00000 0.00004 -0.00004 -0.00001 -1.06475 D25 3.12586 0.00000 0.00005 -0.00006 -0.00001 3.12584 D26 -3.10405 0.00000 0.00000 0.00005 0.00006 -3.10400 D27 1.03109 0.00000 0.00007 0.00003 0.00009 1.03118 D28 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06140 D29 1.00791 0.00001 0.00005 0.00000 0.00005 1.00795 D30 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D31 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12538 D32 0.01529 0.00000 -0.00004 0.00009 0.00004 0.01533 D33 -0.99705 0.00001 -0.00002 0.00001 0.00000 -0.99705 D34 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D35 -0.95470 -0.00001 -0.00005 0.00001 -0.00005 -0.95475 D36 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D37 1.16829 0.00000 -0.00001 -0.00002 -0.00002 1.16827 D38 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12044 D39 1.03919 0.00000 -0.00002 0.00004 0.00002 1.03921 D40 -0.99744 0.00000 0.00002 0.00000 0.00001 -0.99743 D41 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08150 D42 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D43 -3.07859 0.00000 0.00000 -0.00007 -0.00007 -3.07866 D44 3.09431 0.00000 -0.00002 0.00003 0.00000 3.09431 D45 0.94626 0.00000 0.00004 0.00000 0.00004 0.94631 D46 -1.09629 0.00000 -0.00004 0.00004 0.00001 -1.09628 D47 1.06476 0.00000 -0.00004 0.00004 0.00000 1.06476 D48 -1.08328 0.00000 0.00002 0.00001 0.00004 -1.08324 D49 -3.12584 0.00000 -0.00005 0.00006 0.00000 -3.12584 D50 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D51 3.10407 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D52 1.06151 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10974 0.00000 -0.00003 0.00000 -0.00003 2.10970 D55 -2.10441 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D56 -2.10976 0.00000 0.00004 0.00001 0.00004 -2.10971 D57 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D58 2.06903 0.00000 0.00000 0.00004 0.00004 2.06906 D59 2.10439 0.00000 0.00005 -0.00003 0.00002 2.10440 D60 -2.06905 0.00000 0.00001 -0.00003 -0.00002 -2.06907 D61 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D62 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D63 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D64 -2.13732 0.00000 -0.00003 0.00011 0.00007 -2.13724 D65 -2.12052 0.00000 0.00004 0.00000 0.00004 -2.12048 D66 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D67 2.02536 0.00000 0.00000 0.00011 0.00011 2.02547 D68 2.13729 0.00000 0.00004 -0.00010 -0.00006 2.13723 D69 -2.02539 0.00000 0.00001 -0.00010 -0.00009 -2.02548 D70 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D71 1.86418 0.00001 0.00029 0.00014 0.00044 1.86461 D72 -2.30599 0.00001 0.00028 0.00010 0.00038 -2.30561 D73 -0.22448 0.00000 0.00024 0.00015 0.00039 -0.22409 D74 -1.86415 -0.00001 -0.00030 -0.00015 -0.00045 -1.86460 D75 0.22451 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D76 2.30602 -0.00001 -0.00029 -0.00011 -0.00040 2.30562 D77 0.37483 -0.00001 -0.00041 -0.00027 -0.00068 0.37415 D78 2.43385 0.00001 -0.00034 -0.00007 -0.00041 2.43344 D79 -1.73778 0.00000 -0.00028 -0.00028 -0.00056 -1.73834 D80 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D81 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43345 D82 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001173 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.976183D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0974 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0941 -DE/DX = 0.0 ! ! R14 R(7,10) 1.556 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0974 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.2596 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.8346 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.069 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.0767 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.7826 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.2599 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.8343 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.069 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.0768 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.7826 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5385 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.2238 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.3728 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.8329 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.8463 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.98 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.5384 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.224 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.8462 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.98 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.8328 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3557 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,15,19) 113.7503 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9964 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2745 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9215 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3555 -DE/DX = 0.0 ! ! A39 A(2,17,20) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9964 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9215 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.035 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5277 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.749 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.0751 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 57.1264 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.2999 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -122.8247 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.9497 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.9498 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.3726 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.9373 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.701 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.5403 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.1499 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7881 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 59.7009 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 176.3911 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.9707 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -54.2161 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -177.2898 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 62.814 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 62.0684 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -61.0054 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0984 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.8492 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 59.0771 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -60.8192 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7487 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.3 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.0752 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 0.876 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -57.1268 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 122.8245 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7003 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.3717 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.9381 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.7876 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.541 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.1492 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.9712 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -59.7003 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -176.3904 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 177.2907 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 54.217 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -62.8129 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 61.0061 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -62.0676 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0974 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -59.0764 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.8499 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 60.8201 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0004 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.8791 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.5736 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.8802 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0006 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.5466 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.5725 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.5479 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0007 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0006 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 121.4955 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -122.4592 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -121.4968 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0008 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.0445 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 122.4576 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.0463 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.001 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 106.8095 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -132.1236 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -12.8619 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -106.808 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 12.8636 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 132.1253 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 21.4762 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 139.4496 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -99.5677 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -21.4769 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -139.4504 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 99.5668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693198 -0.033083 0.017441 2 6 0 -2.798334 -0.658745 -1.353938 3 6 0 -2.798355 1.930366 -1.354844 4 6 0 -2.693207 1.305665 0.016973 5 1 0 -2.623588 -0.641157 0.915332 6 1 0 -2.623606 1.914368 0.914438 7 6 0 -4.104282 -0.142425 -2.026991 8 1 0 -4.169046 -0.533327 -3.050414 9 1 0 -4.969057 -0.533984 -1.482950 10 6 0 -4.104292 1.413554 -2.027541 11 1 0 -4.169049 1.803731 -3.051242 12 1 0 -4.969078 1.805488 -1.483787 13 1 0 -2.779402 3.023626 -1.321163 14 1 0 -2.779364 -1.751981 -1.319493 15 6 0 -1.630369 1.412416 -2.231157 16 1 0 -1.725913 1.822967 -3.244002 17 6 0 -1.630362 -0.141390 -2.230621 18 1 0 -1.725915 -0.552642 -3.243180 19 8 0 -0.341969 1.779513 -1.745566 20 8 0 -0.341949 -0.508139 -1.744800 21 6 0 0.278316 0.635877 -1.192918 22 1 0 1.337502 0.635788 -1.477533 23 1 0 0.181750 0.636245 -0.097422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555526 7 C 2.486527 1.557269 2.540411 2.875045 3.331434 8 H 3.440946 2.184631 3.289914 3.868961 4.257606 9 H 2.771572 2.178130 3.286545 3.288400 3.356258 10 C 2.875047 2.540411 1.557269 2.486531 3.882631 11 H 3.868958 3.289907 2.184629 3.440947 4.909138 12 H 3.288413 3.286553 2.178132 2.771586 4.152489 13 H 3.338078 3.682565 1.093943 2.179317 4.296140 14 H 2.179317 1.093943 3.682565 3.338078 2.500527 15 C 2.876676 2.534436 1.549319 2.488997 3.886392 16 H 3.875251 3.298685 2.174991 3.440525 4.917091 17 C 2.489002 1.549318 2.534436 2.876679 3.336657 18 H 3.440526 2.174988 3.298676 3.875248 4.255216 19 O 3.452822 3.483132 2.491838 2.976474 4.259790 20 O 2.976498 2.491843 3.483145 3.452845 3.507117 21 C 3.277556 3.341819 3.341830 3.277561 3.807438 22 H 4.350732 4.335462 4.335469 4.350735 4.800690 23 H 2.954068 3.483781 3.483803 2.954080 3.244587 6 7 8 9 10 6 H 0.000000 7 C 3.882628 0.000000 8 H 4.909139 1.097449 0.000000 9 H 4.152474 1.094137 1.759819 0.000000 10 C 3.331439 1.555979 2.200184 2.199387 0.000000 11 H 4.257611 2.200183 2.337058 2.926511 1.097449 12 H 3.356274 2.199388 2.926504 2.339473 1.094137 13 H 2.500527 3.503909 4.192056 4.180593 2.201508 14 H 4.296141 2.201507 2.532276 2.510974 3.503909 15 C 3.336652 2.929072 3.301815 3.936385 2.482288 16 H 4.255212 3.316703 3.399779 4.378871 2.702607 17 C 3.886396 2.482287 2.696404 3.443839 2.929064 18 H 4.917090 2.702596 2.450800 3.690085 3.316681 19 O 3.507090 4.234153 4.658152 5.179883 3.790582 20 O 4.259817 3.790584 4.043753 4.634583 4.234155 21 C 3.807446 4.528642 4.959472 5.384016 4.528646 22 H 4.800695 5.524539 5.844900 6.414132 5.524540 23 H 3.244608 4.764413 5.386789 5.460764 4.764422 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.532279 2.510974 0.000000 14 H 4.192048 4.180601 4.775607 0.000000 15 C 2.696398 3.443841 2.178156 3.487797 0.000000 16 H 2.450804 3.690092 2.499746 4.194490 1.097057 17 C 3.301794 3.936384 3.487797 2.178156 1.553806 18 H 3.399740 4.378852 4.194481 2.499748 2.212413 19 O 4.043751 4.634581 2.769298 4.312062 1.424969 20 O 4.658135 5.179895 4.312077 2.769299 2.363282 21 C 4.959467 5.384027 3.881679 3.881661 2.307387 22 H 5.844891 6.414139 4.761839 4.761827 3.159012 23 H 5.386792 5.460784 3.995691 3.995657 2.905004 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097057 0.000000 19 O 2.040220 2.363283 3.097919 0.000000 20 O 3.097905 1.424968 2.040217 2.287652 0.000000 21 C 3.103717 2.307385 3.103722 1.413534 1.413533 22 H 3.730189 3.159013 3.730200 2.049529 2.049526 23 H 3.866323 2.904997 3.866320 2.073095 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632216 0.669356 1.479909 2 6 0 0.731370 1.294554 0.107874 3 6 0 0.731381 -1.294557 0.107842 4 6 0 0.632220 -0.669393 1.479893 5 1 0 0.566525 1.277733 2.377890 6 1 0 0.566533 -1.277793 2.377858 7 6 0 2.034369 0.778002 -0.570695 8 1 0 2.094669 1.168558 -1.594523 9 1 0 2.901510 1.169741 -0.030564 10 6 0 2.034372 -0.777977 -0.570720 11 1 0 2.094662 -1.168499 -1.594562 12 1 0 2.901521 -1.169731 -0.030612 13 1 0 0.712572 -2.387805 0.141974 14 1 0 0.712553 2.387802 0.142033 15 6 0 -0.440415 -0.776898 -0.763543 16 1 0 -0.349292 -1.187791 -1.776656 17 6 0 -0.440416 0.776908 -0.763531 18 1 0 -0.349280 1.187818 -1.776636 19 8 0 -1.726686 -1.143826 -0.272212 20 8 0 -1.726696 1.143826 -0.272218 21 6 0 -2.344552 -0.000001 0.282750 22 1 0 -3.404968 -0.000004 0.002758 23 1 0 -2.243207 0.000000 1.377815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406883 1.1622973 1.0592401 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 4 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00007 0.00025 0.00091 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-0.036783 0.583397 13 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 14 H -0.036562 -0.001859 -0.002562 0.005288 -0.000157 -0.000133 15 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 16 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 17 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 18 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 13 14 15 16 17 18 1 C 0.006232 -0.036686 -0.028431 0.000872 -0.026687 0.005960 2 C 0.000148 0.369219 -0.048107 0.002838 0.343218 -0.064674 3 C 0.369219 0.000148 0.343219 -0.064674 -0.048107 0.002838 4 C -0.036686 0.006232 -0.026688 0.005960 -0.028432 0.000872 5 H -0.000137 -0.005661 0.000063 0.000019 0.002309 -0.000173 6 H -0.005661 -0.000137 0.002309 -0.000173 0.000063 0.000019 7 C 0.005288 -0.036562 -0.016249 0.000491 -0.033795 0.000160 8 H -0.000157 -0.001859 0.001435 -0.000441 -0.005205 0.006535 9 H -0.000133 -0.002562 0.000220 0.000020 0.003783 -0.000230 10 C -0.036562 0.005288 -0.033795 0.000160 -0.016249 0.000491 11 H -0.001858 -0.000157 -0.005205 0.006535 0.001435 -0.000441 12 H -0.002562 -0.000133 0.003783 -0.000230 0.000220 0.000020 13 H 0.606830 0.000001 -0.037270 -0.003932 0.005480 -0.000193 14 H 0.000001 0.606830 0.005480 -0.000193 -0.037270 -0.003932 15 C -0.037270 0.005480 4.892629 0.365725 0.331144 -0.034798 16 H -0.003932 -0.000193 0.365725 0.627301 -0.034798 -0.005568 17 C 0.005480 -0.037270 0.331144 -0.034798 4.892628 0.365726 18 H -0.000193 -0.003932 -0.034798 -0.005568 0.365726 0.627300 19 O 0.000432 -0.000065 0.246286 -0.041649 -0.036360 0.002296 20 O -0.000065 0.000432 -0.036360 0.002296 0.246286 -0.041650 21 C -0.000365 -0.000365 -0.059602 0.006308 -0.059601 0.006309 22 H -0.000004 -0.000004 0.003252 0.000260 0.003252 0.000260 23 H 0.000090 0.000090 0.001236 -0.000527 0.001235 -0.000527 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.000368 0.001422 2 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 3 C -0.049862 0.000024 0.000408 -0.000444 0.002649 4 C 0.005344 -0.000935 0.001171 0.000368 0.001422 5 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 6 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 7 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 8 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 9 H 0.000001 -0.000061 0.000002 0.000000 0.000001 10 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 11 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 12 H -0.000061 0.000001 0.000002 0.000000 0.000001 13 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 14 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 15 C 0.246286 -0.036360 -0.059602 0.003252 0.001236 16 H -0.041649 0.002296 0.006308 0.000260 -0.000527 17 C -0.036360 0.246286 -0.059601 0.003252 0.001235 18 H 0.002296 -0.041650 0.006309 0.000260 -0.000527 19 O 8.247640 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247637 0.264798 -0.034085 -0.049625 21 C 0.264797 0.264798 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627353 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113998 2 C -0.147984 3 C -0.147984 4 C -0.113997 5 H 0.131078 6 H 0.131078 7 C -0.276459 8 H 0.135870 9 H 0.146875 10 C -0.276459 11 H 0.135870 12 H 0.146875 13 H 0.131865 14 H 0.131865 15 C 0.129724 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016119 3 C -0.016118 4 C 0.017081 7 C 0.006286 10 C 0.006286 15 C 0.263126 17 C 0.263126 19 O -0.508717 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= 6.8157 XXY= -0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7036 YYYY= -445.6100 ZZZZ= -349.6679 XXXY= 0.0001 XXXZ= -5.4136 YYYX= -0.0002 YYYZ= -0.0002 ZZZX= 2.3189 ZZZY= 0.0000 XXYY= -250.0534 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749066030004D+02 E-N=-2.515053735871D+03 KE= 4.960199761633D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988644 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655557 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004353 23 O -0.499175 1.573286 24 O -0.497108 1.188451 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185422 29 O -0.410118 1.247950 30 O -0.400080 1.349450 31 O -0.392427 1.552677 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567188 35 O -0.344939 1.574101 36 O -0.325572 2.237089 37 O -0.309059 1.459702 38 O -0.302317 1.580021 39 O -0.261940 1.612203 40 O -0.257652 2.138165 41 O -0.232181 1.732968 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288845 45 V 0.116761 0.925706 46 V 0.126804 1.647533 47 V 0.139418 1.036993 48 V 0.145294 1.227532 49 V 0.145501 1.326050 50 V 0.161939 1.279271 51 V 0.163582 1.437121 52 V 0.165199 1.462196 53 V 0.184129 1.231464 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720916 57 V 0.211609 1.642431 58 V 0.224739 1.678897 59 V 0.228396 1.345004 60 V 0.238405 2.262700 61 V 0.239835 1.342936 62 V 0.256816 1.671847 63 V 0.284357 1.908811 64 V 0.316902 2.134026 65 V 0.344926 1.940992 66 V 0.412314 2.084100 67 V 0.414580 2.306881 68 V 0.482693 1.591794 69 V 0.507010 2.120537 70 V 0.527164 1.955144 71 V 0.535601 1.884543 72 V 0.540798 2.627005 73 V 0.559944 2.117043 74 V 0.564685 2.336904 75 V 0.581442 1.864692 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488703 79 V 0.637086 2.072864 80 V 0.639006 2.727391 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686550 2.258099 84 V 0.708335 2.306677 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417479 88 V 0.802983 2.483147 89 V 0.817738 2.356045 90 V 0.825673 2.815877 91 V 0.838850 2.570422 92 V 0.841881 2.706110 93 V 0.854249 2.520619 94 V 0.856024 2.398255 95 V 0.857284 2.699941 96 V 0.876614 2.743622 97 V 0.888610 2.396606 98 V 0.889500 2.818867 99 V 0.899358 2.612434 100 V 0.919023 2.545508 101 V 0.931548 2.697236 102 V 0.948392 2.792772 103 V 0.962358 2.762708 104 V 0.964048 2.503743 105 V 0.977223 2.597602 106 V 1.008644 2.595915 107 V 1.070068 2.655768 108 V 1.107316 2.604103 109 V 1.108403 2.749572 110 V 1.147202 2.600380 111 V 1.178598 2.470599 112 V 1.195583 2.769842 113 V 1.215934 2.252884 114 V 1.272005 2.385675 115 V 1.284792 2.421367 116 V 1.300879 2.671122 117 V 1.385273 2.960372 118 V 1.393039 2.854088 119 V 1.479628 2.625837 120 V 1.495971 2.645312 121 V 1.503248 2.698775 122 V 1.566464 2.836016 123 V 1.618787 2.806167 124 V 1.636165 2.820498 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707861 2.953003 128 V 1.712531 3.023379 129 V 1.746573 3.099277 130 V 1.749883 3.004562 131 V 1.761732 3.038214 132 V 1.798944 3.075323 133 V 1.834617 3.160424 134 V 1.851491 3.053068 135 V 1.865302 3.147531 136 V 1.878028 3.566523 137 V 1.928309 3.416691 138 V 1.957435 3.268097 139 V 1.959291 3.421995 140 V 1.999321 3.447021 141 V 2.013071 3.952879 142 V 2.026601 3.614264 143 V 2.043207 3.410280 144 V 2.045763 3.629242 145 V 2.059921 3.704477 146 V 2.110503 3.472697 147 V 2.117961 3.452021 148 V 2.137186 3.626198 149 V 2.218586 3.817080 150 V 2.222345 3.630897 151 V 2.245368 3.718427 152 V 2.250941 3.954261 153 V 2.282064 3.635574 154 V 2.285167 3.656077 155 V 2.310644 3.676155 156 V 2.364174 3.797315 157 V 2.417373 3.754905 158 V 2.420579 3.906935 159 V 2.446787 3.920771 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967511 163 V 2.546862 4.033787 164 V 2.589886 4.107257 165 V 2.630360 4.334969 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205269 171 V 2.743157 4.380077 172 V 2.819708 4.336334 173 V 2.843540 4.520621 174 V 2.878590 4.677368 175 V 2.888331 4.567136 176 V 2.937283 4.677534 177 V 2.970389 4.504518 178 V 3.145815 5.105371 179 V 4.028669 10.807895 180 V 4.182259 10.211088 181 V 4.204134 10.679779 182 V 4.275298 10.184719 183 V 4.293749 10.399079 184 V 4.418462 10.691715 185 V 4.422061 10.511261 186 V 4.564749 10.565206 187 V 4.570098 10.684282 188 V 4.723816 11.154860 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199761633D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C9H12O2|HA3915|19- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.6931975738,- 0.0330834655,0.0174408033|C,-2.7983341141,-0.6587448962,-1.3539379034| C,-2.7983549691,1.9303656789,-1.3548436542|C,-2.6932070539,1.305665252 5,0.0169725306|H,-2.6235878883,-0.6411574853,0.9153315796|H,-2.6236063 175,1.9143683761,0.9144378094|C,-4.1042823096,-0.14242486,-2.026990755 7|H,-4.1690463839,-0.5333270751,-3.0504141237|H,-4.9690573865,-0.53398 42941,-1.4829495045|C,-4.1042916507,1.413553837,-2.0275408684|H,-4.169 0492632,1.8037306159,-3.0512415709|H,-4.9690777927,1.8054881502,-1.483 7870813|H,-2.7794015226,3.0236258815,-1.3211628426|H,-2.7793635939,-1. 7519808915,-1.3194928847|C,-1.6303693396,1.4124161527,-2.2311573974|H, -1.7259127109,1.8229668487,-3.2440016078|C,-1.6303622784,-0.1413899367 ,-2.2306209671|H,-1.725915328,-0.5526415739,-3.2431795844|O,-0.3419686 338,1.7795131658,-1.7455661154|O,-0.3419493014,-0.5081388483,-1.744799 8829|C,0.2783164397,0.6358766856,-1.1929180939|H,1.3375015958,0.635788 1958,-1.4775333332|H,0.1817498363,0.6362448658,-0.0974215516||Version= EM64W-G09RevD.01|State=1-A|HF=-500.5857096|RMSD=4.154e-009|RMSF=2.690e -005|Dipole=-0.6590017,0.0000059,0.0375437|Quadrupole=-0.6954667,-1.33 40992,2.0295659,0.0005007,1.4607351,0.0011297|PG=C01 [X(C9H12O2)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 6 minutes 24.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 16:30:01 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\TSLAB\exercise\2\endo b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6931975738,-0.0330834655,0.0174408033 C,0,-2.7983341141,-0.6587448962,-1.3539379034 C,0,-2.7983549691,1.9303656789,-1.3548436542 C,0,-2.6932070539,1.3056652525,0.0169725306 H,0,-2.6235878883,-0.6411574853,0.9153315796 H,0,-2.6236063175,1.9143683761,0.9144378094 C,0,-4.1042823096,-0.14242486,-2.0269907557 H,0,-4.1690463839,-0.5333270751,-3.0504141237 H,0,-4.9690573865,-0.5339842941,-1.4829495045 C,0,-4.1042916507,1.413553837,-2.0275408684 H,0,-4.1690492632,1.8037306159,-3.0512415709 H,0,-4.9690777927,1.8054881502,-1.4837870813 H,0,-2.7794015226,3.0236258815,-1.3211628426 H,0,-2.7793635939,-1.7519808915,-1.3194928847 C,0,-1.6303693396,1.4124161527,-2.2311573974 H,0,-1.7259127109,1.8229668487,-3.2440016078 C,0,-1.6303622784,-0.1413899367,-2.2306209671 H,0,-1.725915328,-0.5526415739,-3.2431795844 O,0,-0.3419686338,1.7795131658,-1.7455661154 O,0,-0.3419493014,-0.5081388483,-1.7447998829 C,0,0.2783164397,0.6358766856,-1.1929180939 H,0,1.3375015958,0.6357881958,-1.4775333332 H,0,0.1817498363,0.6362448658,-0.0974215516 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5573 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5493 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5573 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5493 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.556 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.425 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.2596 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 108.8346 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 111.069 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 106.0767 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.7826 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.2599 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 108.8343 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 111.069 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 106.0768 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.7826 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.5385 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.2238 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.3728 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.8329 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.8463 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.98 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.5384 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.224 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.8462 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.98 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.3557 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5188 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 113.7503 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9964 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.2745 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9215 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9964 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 108.7576 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.035 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5275 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8075 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5277 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.749 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.0751 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 57.1264 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.2999 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -0.876 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -122.8247 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.9497 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.9498 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.3726 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.9373 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.701 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.5403 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.1499 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.7881 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 59.7009 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 176.3911 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -61.9707 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -54.2161 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -177.2898 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 62.814 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 62.0684 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -61.0054 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 179.0984 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -177.8492 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 59.0771 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -60.8192 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.7487 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -122.3 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.0752 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 0.876 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -57.1268 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 122.8245 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.7003 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -176.3717 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.9381 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.7876 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.541 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.1492 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 61.9712 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -59.7003 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -176.3904 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) 177.2907 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 54.217 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -62.8129 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 61.0061 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -62.0676 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -179.0974 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -59.0764 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 177.8499 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 60.8201 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0004 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.8791 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.5736 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.8802 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0006 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.5466 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.5725 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.5479 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0007 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0006 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 121.4955 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -122.4592 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -121.4968 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0008 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 116.0445 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 122.4576 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -116.0463 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.001 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 106.8095 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -132.1236 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -12.8619 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -106.808 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 12.8636 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 132.1253 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 21.4762 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 139.4496 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -99.5677 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -21.4769 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -139.4504 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 99.5668 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 -2.693198 -0.033083 0.017441 2 6 0 -2.798334 -0.658745 -1.353938 3 6 0 -2.798355 1.930366 -1.354844 4 6 0 -2.693207 1.305665 0.016973 5 1 0 -2.623588 -0.641157 0.915332 6 1 0 -2.623606 1.914368 0.914438 7 6 0 -4.104282 -0.142425 -2.026991 8 1 0 -4.169046 -0.533327 -3.050414 9 1 0 -4.969057 -0.533984 -1.482950 10 6 0 -4.104292 1.413554 -2.027541 11 1 0 -4.169049 1.803731 -3.051242 12 1 0 -4.969078 1.805488 -1.483787 13 1 0 -2.779402 3.023626 -1.321163 14 1 0 -2.779364 -1.751981 -1.319493 15 6 0 -1.630369 1.412416 -2.231157 16 1 0 -1.725913 1.822967 -3.244002 17 6 0 -1.630362 -0.141390 -2.230621 18 1 0 -1.725915 -0.552642 -3.243180 19 8 0 -0.341969 1.779513 -1.745566 20 8 0 -0.341949 -0.508139 -1.744800 21 6 0 0.278316 0.635877 -1.192918 22 1 0 1.337502 0.635788 -1.477533 23 1 0 0.181750 0.636245 -0.097422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555526 7 C 2.486527 1.557269 2.540411 2.875045 3.331434 8 H 3.440946 2.184631 3.289914 3.868961 4.257606 9 H 2.771572 2.178130 3.286545 3.288400 3.356258 10 C 2.875047 2.540411 1.557269 2.486531 3.882631 11 H 3.868958 3.289907 2.184629 3.440947 4.909138 12 H 3.288413 3.286553 2.178132 2.771586 4.152489 13 H 3.338078 3.682565 1.093943 2.179317 4.296140 14 H 2.179317 1.093943 3.682565 3.338078 2.500527 15 C 2.876676 2.534436 1.549319 2.488997 3.886392 16 H 3.875251 3.298685 2.174991 3.440525 4.917091 17 C 2.489002 1.549318 2.534436 2.876679 3.336657 18 H 3.440526 2.174988 3.298676 3.875248 4.255216 19 O 3.452822 3.483132 2.491838 2.976474 4.259790 20 O 2.976498 2.491843 3.483145 3.452845 3.507117 21 C 3.277556 3.341819 3.341830 3.277561 3.807438 22 H 4.350732 4.335462 4.335469 4.350735 4.800690 23 H 2.954068 3.483781 3.483803 2.954080 3.244587 6 7 8 9 10 6 H 0.000000 7 C 3.882628 0.000000 8 H 4.909139 1.097449 0.000000 9 H 4.152474 1.094137 1.759819 0.000000 10 C 3.331439 1.555979 2.200184 2.199387 0.000000 11 H 4.257611 2.200183 2.337058 2.926511 1.097449 12 H 3.356274 2.199388 2.926504 2.339473 1.094137 13 H 2.500527 3.503909 4.192056 4.180593 2.201508 14 H 4.296141 2.201507 2.532276 2.510974 3.503909 15 C 3.336652 2.929072 3.301815 3.936385 2.482288 16 H 4.255212 3.316703 3.399779 4.378871 2.702607 17 C 3.886396 2.482287 2.696404 3.443839 2.929064 18 H 4.917090 2.702596 2.450800 3.690085 3.316681 19 O 3.507090 4.234153 4.658152 5.179883 3.790582 20 O 4.259817 3.790584 4.043753 4.634583 4.234155 21 C 3.807446 4.528642 4.959472 5.384016 4.528646 22 H 4.800695 5.524539 5.844900 6.414132 5.524540 23 H 3.244608 4.764413 5.386789 5.460764 4.764422 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.532279 2.510974 0.000000 14 H 4.192048 4.180601 4.775607 0.000000 15 C 2.696398 3.443841 2.178156 3.487797 0.000000 16 H 2.450804 3.690092 2.499746 4.194490 1.097057 17 C 3.301794 3.936384 3.487797 2.178156 1.553806 18 H 3.399740 4.378852 4.194481 2.499748 2.212413 19 O 4.043751 4.634581 2.769298 4.312062 1.424969 20 O 4.658135 5.179895 4.312077 2.769299 2.363282 21 C 4.959467 5.384027 3.881679 3.881661 2.307387 22 H 5.844891 6.414139 4.761839 4.761827 3.159012 23 H 5.386792 5.460784 3.995691 3.995657 2.905004 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097057 0.000000 19 O 2.040220 2.363283 3.097919 0.000000 20 O 3.097905 1.424968 2.040217 2.287652 0.000000 21 C 3.103717 2.307385 3.103722 1.413534 1.413533 22 H 3.730189 3.159013 3.730200 2.049529 2.049526 23 H 3.866323 2.904997 3.866320 2.073095 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632216 0.669356 1.479909 2 6 0 0.731370 1.294554 0.107874 3 6 0 0.731381 -1.294557 0.107842 4 6 0 0.632220 -0.669393 1.479893 5 1 0 0.566525 1.277733 2.377890 6 1 0 0.566533 -1.277793 2.377858 7 6 0 2.034369 0.778002 -0.570695 8 1 0 2.094669 1.168558 -1.594523 9 1 0 2.901510 1.169741 -0.030564 10 6 0 2.034372 -0.777977 -0.570720 11 1 0 2.094662 -1.168499 -1.594562 12 1 0 2.901521 -1.169731 -0.030612 13 1 0 0.712572 -2.387805 0.141974 14 1 0 0.712553 2.387802 0.142033 15 6 0 -0.440415 -0.776898 -0.763543 16 1 0 -0.349292 -1.187791 -1.776656 17 6 0 -0.440416 0.776908 -0.763531 18 1 0 -0.349280 1.187818 -1.776636 19 8 0 -1.726686 -1.143826 -0.272212 20 8 0 -1.726696 1.143826 -0.272218 21 6 0 -2.344552 -0.000001 0.282750 22 1 0 -3.404968 -0.000004 0.002758 23 1 0 -2.243207 0.000000 1.377815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406883 1.1622973 1.0592401 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.194714560018 1.264899283761 2.796623198170 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.194714560018 1.264899283761 2.796623198170 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.194714560018 1.264899283761 2.796623198170 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.194714560018 1.264899283761 2.796623198170 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.382089849533 2.446352827040 0.203852201907 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.382089849533 2.446352827040 0.203852201907 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.382089849533 2.446352827040 0.203852201907 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.382089849533 2.446352827040 0.203852201907 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382109248526 -2.446357386920 0.203791223237 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.382109248526 -2.446357386920 0.203791223237 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.382109248526 -2.446357386920 0.203791223237 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382109248526 -2.446357386920 0.203791223237 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.194722128031 -1.264969308697 2.796591797544 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.194722128031 -1.264969308697 2.796591797544 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.194722128031 -1.264969308697 2.796591797544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.194722128031 -1.264969308697 2.796591797544 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.070577382436 2.414565579311 4.493560753191 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.070577382436 2.414565579311 4.493560753191 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.070592458936 -2.414678719422 4.493501020887 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.070592458936 -2.414678719422 4.493501020887 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.844399910222 1.470210342302 -1.078457717929 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.844399910222 1.470210342302 -1.078457717929 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.844399910222 1.470210342302 -1.078457717929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.844399910222 1.470210342302 -1.078457717929 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.958350294291 2.208255438245 -3.013212215764 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.958350294291 2.208255438245 -3.013212215764 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.483059186865 2.210490662084 -0.057757115977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.483059186865 2.210490662084 -0.057757115977 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.844405488465 -1.470163447001 -1.078505266870 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.844405488465 -1.470163447001 -1.078505266870 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.844405488465 -1.470163447001 -1.078505266870 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.844405488465 -1.470163447001 -1.078505266870 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.958337591031 -2.208143830569 -3.013285782585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.958337591031 -2.208143830569 -3.013285782585 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.483079509095 -2.210471835458 -0.057848429622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.483079509095 -2.210471835458 -0.057848429622 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.346565121003 -4.512298025992 0.268291423348 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.346565121003 -4.512298025992 0.268291423348 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.346530351190 4.512291444626 0.268402577293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.346530351190 4.512291444626 0.268402577293 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.832264201363 -1.468124487352 -1.442887725495 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.832264201363 -1.468124487352 -1.442887725495 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.832264201363 -1.468124487352 -1.442887725495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.832264201363 -1.468124487352 -1.442887725495 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.660066601317 -2.244599305200 -3.357393436275 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.660066601317 -2.244599305200 -3.357393436275 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -0.832265594721 1.468143660161 -1.442864665958 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -0.832265594721 1.468143660161 -1.442864665958 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -0.832265594721 1.468143660161 -1.442864665958 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -0.832265594721 1.468143660161 -1.442864665958 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.660043369515 2.244650280992 -3.357354744068 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.660043369515 2.244650280992 -3.357354744068 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.262964268952 -2.161517844735 -0.514406837506 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.262964268952 -2.161517844735 -0.514406837506 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.262964268952 -2.161517844735 -0.514406837506 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.262964268952 -2.161517844735 -0.514406837506 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.262983401226 2.161518191841 -0.514417312454 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.262983401226 2.161518191841 -0.514417312454 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.262983401226 2.161518191841 -0.514417312454 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.262983401226 2.161518191841 -0.514417312454 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.430560670120 -0.000001144740 0.534320790786 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.430560670120 -0.000001144740 0.534320790786 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.430560670120 -0.000001144740 0.534320790786 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.430560670120 -0.000001144740 0.534320790786 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.434457752489 -0.000007306454 0.005212540305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.434457752489 -0.000007306454 0.005212540305 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.239047121652 0.000000809669 2.603693596591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.239047121652 0.000000809669 2.603693596591 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066030004 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\TSLAB\exercise\2\endo b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.28D-13 8.34D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.64D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 4 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00007 0.00025 0.00091 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-0.00121 0.00681 0.00253 -0.00044 178 3PY -0.00257 0.00444 0.00000 0.00933 -0.00032 179 3PZ -0.00282 0.00269 0.00544 0.00855 -0.00013 180 4XX -0.00186 -0.00104 0.00064 0.00132 0.00004 181 4YY 0.00645 0.00193 -0.00104 0.00255 -0.00013 182 4ZZ -0.00143 0.00084 0.00002 -0.00133 -0.00003 183 4XY 0.00075 0.00046 0.00100 0.00092 0.00000 184 4XZ 0.00009 -0.00004 0.00059 0.00021 0.00000 185 4YZ 0.00093 0.00085 0.00095 0.00104 -0.00004 186 22 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 187 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 188 23 H 1S -0.00163 0.00051 -0.00043 -0.00665 -0.00001 189 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 166 167 168 169 170 166 4YY 0.00279 167 4ZZ -0.00003 0.00070 168 4XY 0.00000 0.00000 0.00149 169 4XZ 0.00000 0.00000 0.00000 0.00051 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 171 21 C 1S -0.00017 0.00000 -0.00007 -0.00001 -0.00008 172 2S 0.00283 -0.00001 0.00073 0.00012 0.00085 173 2PX 0.00197 0.00005 0.00002 0.00001 0.00059 174 2PY 0.00172 -0.00002 0.00023 0.00011 0.00083 175 2PZ 0.00158 -0.00003 0.00034 0.00004 0.00008 176 3S 0.00292 0.00055 0.00026 0.00003 0.00027 177 3PX 0.00084 0.00017 0.00013 0.00006 0.00011 178 3PY 0.00007 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00072 -0.00017 0.00008 0.00003 0.00028 180 4XX 0.00001 -0.00003 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00004 0.00010 182 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00001 183 4XY 0.00013 -0.00003 -0.00001 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00016 0.00000 0.00005 -0.00001 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 189 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 171 172 173 174 175 171 21 C 1S 2.04972 172 2S -0.01420 0.34268 173 2PX 0.00000 0.00000 0.41914 174 2PY 0.00000 0.00000 0.00000 0.29689 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42928 176 3S -0.02726 0.20711 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08616 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04079 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07951 180 4XX -0.00139 0.00004 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00730 0.00000 0.00000 0.00000 182 4ZZ -0.00138 -0.00064 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00188 0.03339 0.09340 0.00000 0.00844 187 2S -0.00118 0.01769 0.05546 0.00000 0.00671 188 23 H 1S -0.00187 0.03259 0.00157 0.00000 0.09857 189 2S -0.00088 0.01357 0.00143 0.00000 0.06143 176 177 178 179 180 176 3S 0.22567 177 3PX 0.00000 0.06214 178 3PY 0.00000 0.00000 0.03024 179 3PZ 0.00000 0.00000 0.00000 0.05862 180 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 181 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03715 0.04716 0.00000 0.00160 0.00832 187 2S 0.01807 0.03907 0.00000 0.00171 0.00858 188 23 H 1S 0.04386 0.00030 0.00000 0.04249 -0.00135 189 2S 0.02775 0.00058 0.00000 0.02890 -0.00532 181 182 183 184 185 181 4YY 0.00366 182 4ZZ -0.00056 0.00368 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00109 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 186 22 H 1S -0.00135 -0.00150 0.00000 0.00128 0.00000 187 2S -0.00219 -0.00524 0.00000 0.00027 0.00000 188 23 H 1S -0.00155 0.00960 0.00000 0.00009 0.00000 189 2S -0.00366 0.01072 0.00000 -0.00001 0.00000 186 187 188 189 186 22 H 1S 0.22445 187 2S 0.11699 0.16893 188 23 H 1S -0.00073 -0.01212 0.22463 189 2S -0.01242 -0.04459 0.12338 0.20222 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76837 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20269 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 C 1S 1.99291 17 2S 0.68139 18 2PX 0.68370 19 2PY 0.72317 20 2PZ 0.69257 21 3S 0.58887 22 3PX 0.23186 23 3PY 0.29443 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99210 47 2S 0.70555 48 2PX 0.57244 49 2PY 0.76838 50 2PZ 0.71952 51 3S 0.52502 52 3PX 0.42257 53 3PY 0.19649 54 3PZ 0.20268 55 4XX -0.02404 56 4YY 0.00293 57 4ZZ 0.00779 58 4XY 0.00574 59 4XZ 0.00254 60 4YZ 0.01428 61 5 H 1S 0.53063 62 2S 0.33829 63 6 H 1S 0.53063 64 2S 0.33829 65 7 C 1S 1.99223 66 2S 0.68010 67 2PX 0.69711 68 2PY 0.68298 69 2PZ 0.71298 70 3S 0.59657 71 3PX 0.29641 72 3PY 0.27492 73 3PZ 0.31778 74 4XX 0.00155 75 4YY -0.00242 76 4ZZ 0.00533 77 4XY 0.00710 78 4XZ 0.00687 79 4YZ 0.00696 80 8 H 1S 0.53121 81 2S 0.33293 82 9 H 1S 0.53091 83 2S 0.32221 84 10 C 1S 1.99223 85 2S 0.68010 86 2PX 0.69711 87 2PY 0.68298 88 2PZ 0.71298 89 3S 0.59657 90 3PX 0.29641 91 3PY 0.27492 92 3PZ 0.31778 93 4XX 0.00155 94 4YY -0.00242 95 4ZZ 0.00533 96 4XY 0.00710 97 4XZ 0.00687 98 4YZ 0.00696 99 11 H 1S 0.53121 100 2S 0.33293 101 12 H 1S 0.53091 102 2S 0.32221 103 13 H 1S 0.53453 104 2S 0.33361 105 14 H 1S 0.53453 106 2S 0.33361 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60435 110 2PY 0.70764 111 2PZ 0.71347 112 3S 0.48199 113 3PX 0.13255 114 3PY 0.23491 115 3PZ 0.25930 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01078 120 4XZ 0.01509 121 4YZ 0.00783 122 16 H 1S 0.53916 123 2S 0.32744 124 17 C 1S 1.99261 125 2S 0.69756 126 2PX 0.60435 127 2PY 0.70764 128 2PZ 0.71347 129 3S 0.48199 130 3PX 0.13255 131 3PY 0.23491 132 3PZ 0.25930 133 4XX 0.00637 134 4YY -0.00086 135 4ZZ 0.00668 136 4XY 0.01078 137 4XZ 0.01509 138 4YZ 0.00783 139 18 H 1S 0.53916 140 2S 0.32744 141 19 O 1S 1.99232 142 2S 0.89334 143 2PX 0.87749 144 2PY 0.96182 145 2PZ 1.07858 146 3S 1.01987 147 3PX 0.47568 148 3PY 0.56538 149 3PZ 0.63507 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01086 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00529 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96182 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99195 172 2S 0.70945 173 2PX 0.71839 174 2PY 0.53872 175 2PZ 0.73217 176 3S 0.44131 177 3PX 0.23053 178 3PY 0.10518 179 3PZ 0.24304 180 4XX 0.01302 181 4YY 0.00460 182 4ZZ 0.01385 183 4XY 0.01904 184 4XZ 0.00722 185 4YZ 0.02011 186 22 H 1S 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.360506 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360506 5.082384 0.008009 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008009 5.082383 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360505 4.941696 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 8 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 9 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 10 C -0.030771 -0.043914 0.327553 -0.029883 -0.000116 0.003026 11 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 12 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 13 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 14 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 15 C -0.028431 -0.048107 0.343219 -0.026688 0.000063 0.002309 16 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 17 C -0.026687 0.343218 -0.048107 -0.028432 0.002309 0.000063 18 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 19 O -0.000935 0.000023 -0.049862 0.005344 -0.000027 0.000132 20 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 -0.000027 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 2 C 0.327552 -0.036319 -0.025572 -0.043914 0.001133 0.001518 3 C -0.043914 0.001133 0.001518 0.327553 -0.036319 -0.025572 4 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 5 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 6 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 7 C 5.111681 0.360620 0.367222 0.351543 -0.032473 -0.030269 8 H 0.360620 0.605967 -0.036783 -0.032473 -0.008683 0.004279 9 H 0.367222 -0.036783 0.583397 -0.030269 0.004279 -0.009863 10 C 0.351543 -0.032473 -0.030269 5.111680 0.360620 0.367223 11 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 12 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 13 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 14 H -0.036562 -0.001859 -0.002562 0.005288 -0.000157 -0.000133 15 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 16 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 17 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 18 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 13 14 15 16 17 18 1 C 0.006232 -0.036686 -0.028431 0.000872 -0.026687 0.005960 2 C 0.000148 0.369219 -0.048107 0.002838 0.343218 -0.064674 3 C 0.369219 0.000148 0.343219 -0.064674 -0.048107 0.002838 4 C -0.036686 0.006232 -0.026688 0.005960 -0.028432 0.000872 5 H -0.000137 -0.005661 0.000063 0.000019 0.002309 -0.000173 6 H -0.005661 -0.000137 0.002309 -0.000173 0.000063 0.000019 7 C 0.005288 -0.036562 -0.016249 0.000491 -0.033795 0.000160 8 H -0.000157 -0.001859 0.001435 -0.000441 -0.005205 0.006535 9 H -0.000133 -0.002562 0.000220 0.000020 0.003783 -0.000230 10 C -0.036562 0.005288 -0.033795 0.000160 -0.016249 0.000491 11 H -0.001858 -0.000157 -0.005205 0.006535 0.001435 -0.000441 12 H -0.002562 -0.000133 0.003783 -0.000230 0.000220 0.000020 13 H 0.606830 0.000001 -0.037270 -0.003932 0.005480 -0.000193 14 H 0.000001 0.606830 0.005480 -0.000193 -0.037270 -0.003932 15 C -0.037270 0.005480 4.892629 0.365725 0.331144 -0.034798 16 H -0.003932 -0.000193 0.365725 0.627301 -0.034798 -0.005568 17 C 0.005480 -0.037270 0.331144 -0.034798 4.892629 0.365725 18 H -0.000193 -0.003932 -0.034798 -0.005568 0.365725 0.627300 19 O 0.000432 -0.000065 0.246286 -0.041649 -0.036360 0.002296 20 O -0.000065 0.000432 -0.036360 0.002296 0.246286 -0.041650 21 C -0.000365 -0.000365 -0.059602 0.006308 -0.059601 0.006309 22 H -0.000004 -0.000004 0.003252 0.000260 0.003252 0.000260 23 H 0.000090 0.000090 0.001236 -0.000527 0.001235 -0.000527 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.000368 0.001422 2 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 3 C -0.049862 0.000024 0.000408 -0.000444 0.002649 4 C 0.005344 -0.000935 0.001171 0.000368 0.001422 5 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 6 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 7 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 8 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 9 H 0.000001 -0.000061 0.000002 0.000000 0.000001 10 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 11 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 12 H -0.000061 0.000001 0.000002 0.000000 0.000001 13 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 14 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 15 C 0.246286 -0.036360 -0.059602 0.003252 0.001236 16 H -0.041649 0.002296 0.006308 0.000260 -0.000527 17 C -0.036360 0.246286 -0.059601 0.003252 0.001235 18 H 0.002296 -0.041650 0.006309 0.000260 -0.000527 19 O 8.247639 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247637 0.264798 -0.034085 -0.049625 21 C 0.264797 0.264798 4.639603 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627353 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113999 2 C -0.147984 3 C -0.147983 4 C -0.113997 5 H 0.131078 6 H 0.131078 7 C -0.276459 8 H 0.135870 9 H 0.146875 10 C -0.276459 11 H 0.135870 12 H 0.146875 13 H 0.131865 14 H 0.131865 15 C 0.129724 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.138805 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C -0.016118 3 C -0.016118 4 C 0.017081 7 C 0.006286 10 C 0.006286 15 C 0.263126 17 C 0.263126 19 O -0.508717 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035102 2 C 0.049084 3 C 0.049086 4 C -0.035100 5 H 0.011831 6 H 0.011830 7 C 0.091033 8 H -0.042335 9 H -0.040329 10 C 0.091033 11 H -0.042335 12 H -0.040329 13 H -0.043183 14 H -0.043183 15 C 0.434934 16 H -0.070863 17 C 0.434935 18 H -0.070861 19 O -0.688288 20 O -0.688288 21 C 0.839486 22 H -0.079993 23 H -0.093063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C 0.005901 3 C 0.005903 4 C -0.023270 7 C 0.008369 10 C 0.008369 15 C 0.364071 17 C 0.364074 19 O -0.688288 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= 6.8157 XXY= -0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7037 YYYY= -445.6100 ZZZZ= -349.6679 XXXY= 0.0001 XXXZ= -5.4136 YYYX= -0.0002 YYYZ= -0.0002 ZZZX= 2.3189 ZZZY= 0.0000 XXYY= -250.0534 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0001 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749066030004D+02 E-N=-2.515053733342D+03 KE= 4.960199752645D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988644 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655557 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188451 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185422 29 O -0.410118 1.247950 30 O -0.400080 1.349450 31 O -0.392427 1.552677 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567188 35 O -0.344939 1.574100 36 O -0.325572 2.237090 37 O -0.309059 1.459702 38 O -0.302317 1.580021 39 O -0.261940 1.612202 40 O -0.257652 2.138165 41 O -0.232181 1.732970 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288845 45 V 0.116761 0.925706 46 V 0.126804 1.647532 47 V 0.139418 1.036993 48 V 0.145294 1.227532 49 V 0.145501 1.326051 50 V 0.161939 1.279271 51 V 0.163583 1.437121 52 V 0.165199 1.462196 53 V 0.184129 1.231463 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720914 57 V 0.211609 1.642432 58 V 0.224739 1.678896 59 V 0.228396 1.345004 60 V 0.238405 2.262701 61 V 0.239835 1.342936 62 V 0.256816 1.671847 63 V 0.284357 1.908811 64 V 0.316902 2.134026 65 V 0.344926 1.940992 66 V 0.412314 2.084095 67 V 0.414580 2.306887 68 V 0.482693 1.591794 69 V 0.507010 2.120537 70 V 0.527164 1.955143 71 V 0.535601 1.884543 72 V 0.540798 2.627005 73 V 0.559944 2.117044 74 V 0.564685 2.336904 75 V 0.581442 1.864692 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488703 79 V 0.637086 2.072864 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686550 2.258099 84 V 0.708335 2.306677 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417480 88 V 0.802983 2.483147 89 V 0.817738 2.356045 90 V 0.825673 2.815877 91 V 0.838850 2.570422 92 V 0.841881 2.706111 93 V 0.854249 2.520619 94 V 0.856024 2.398255 95 V 0.857284 2.699940 96 V 0.876614 2.743622 97 V 0.888610 2.396606 98 V 0.889500 2.818867 99 V 0.899358 2.612434 100 V 0.919023 2.545507 101 V 0.931548 2.697237 102 V 0.948392 2.792771 103 V 0.962358 2.762708 104 V 0.964048 2.503743 105 V 0.977223 2.597602 106 V 1.008644 2.595915 107 V 1.070068 2.655767 108 V 1.107316 2.604103 109 V 1.108403 2.749573 110 V 1.147202 2.600380 111 V 1.178598 2.470600 112 V 1.195583 2.769842 113 V 1.215934 2.252884 114 V 1.272005 2.385675 115 V 1.284792 2.421367 116 V 1.300879 2.671122 117 V 1.385273 2.960372 118 V 1.393039 2.854088 119 V 1.479628 2.625837 120 V 1.495971 2.645312 121 V 1.503248 2.698775 122 V 1.566464 2.836016 123 V 1.618787 2.806167 124 V 1.636165 2.820498 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707861 2.953003 128 V 1.712531 3.023379 129 V 1.746572 3.099277 130 V 1.749883 3.004562 131 V 1.761733 3.038214 132 V 1.798944 3.075323 133 V 1.834617 3.160424 134 V 1.851491 3.053068 135 V 1.865302 3.147531 136 V 1.878028 3.566523 137 V 1.928309 3.416691 138 V 1.957435 3.268097 139 V 1.959291 3.421995 140 V 1.999321 3.447020 141 V 2.013071 3.952879 142 V 2.026601 3.614264 143 V 2.043207 3.410280 144 V 2.045763 3.629242 145 V 2.059921 3.704477 146 V 2.110503 3.472697 147 V 2.117961 3.452021 148 V 2.137187 3.626198 149 V 2.218586 3.817080 150 V 2.222345 3.630897 151 V 2.245368 3.718427 152 V 2.250941 3.954261 153 V 2.282064 3.635574 154 V 2.285167 3.656076 155 V 2.310644 3.676155 156 V 2.364174 3.797315 157 V 2.417373 3.754905 158 V 2.420579 3.906935 159 V 2.446787 3.920771 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967511 163 V 2.546862 4.033787 164 V 2.589886 4.107257 165 V 2.630360 4.334969 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205269 171 V 2.743157 4.380077 172 V 2.819708 4.336334 173 V 2.843540 4.520621 174 V 2.878590 4.677368 175 V 2.888331 4.567136 176 V 2.937283 4.677534 177 V 2.970389 4.504518 178 V 3.145815 5.105371 179 V 4.028669 10.807895 180 V 4.182259 10.211088 181 V 4.204134 10.679779 182 V 4.275298 10.184720 183 V 4.293749 10.399078 184 V 4.418462 10.691715 185 V 4.422061 10.511261 186 V 4.564749 10.565206 187 V 4.570098 10.684282 188 V 4.723816 11.154860 189 V 4.981175 11.893040 Total kinetic energy from orbitals= 4.960199752645D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8824 0.0001 0.0004 0.0010 8.7554 9.7005 Low frequencies --- 82.0108 179.8632 221.6560 Diagonal vibrational polarizability: 11.8388561 3.6652474 7.4614173 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0107 179.8585 221.6556 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1528 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 2 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 3 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 4 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 5 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 6 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 7 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 8 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 9 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 10 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 11 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 12 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 13 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 14 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 15 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 16 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 17 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 18 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 19 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 20 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 21 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 22 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 23 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 4 5 6 A A A Frequencies -- 223.0772 340.8097 349.4030 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9126 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 2 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 4 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 5 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 6 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 7 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 8 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 9 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 10 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 11 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 12 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 13 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 14 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 15 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 16 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 17 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 18 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 19 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 20 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 21 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 22 1 -0.04 0.00 0.18 0.00 0.32 0.00 -0.08 0.00 0.02 23 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 408.3575 482.8096 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 2 6 0.13 0.05 0.05 0.15 -0.02 0.01 0.03 0.05 0.16 3 6 -0.13 0.05 -0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 4 6 -0.26 0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 5 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 7 6 0.09 0.12 -0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 8 1 0.05 0.12 -0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 9 1 0.15 0.06 -0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 10 6 -0.09 0.12 0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 11 1 -0.05 0.12 0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 12 1 -0.15 0.06 0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 13 1 -0.01 0.05 -0.04 0.22 0.01 0.01 -0.06 0.06 0.05 14 1 0.01 0.05 0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 15 6 -0.08 -0.07 -0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 16 1 -0.15 -0.04 -0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 17 6 0.08 -0.07 0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 18 1 0.15 -0.04 0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 19 8 -0.05 -0.10 0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 20 8 0.05 -0.10 -0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 21 6 0.00 -0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 22 1 0.00 0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3393 652.8397 733.9137 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7872 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.23 -0.16 -0.10 -0.07 0.13 0.00 0.03 2 6 0.02 0.30 0.00 0.15 0.07 -0.03 0.01 -0.03 -0.01 3 6 0.02 -0.30 0.00 -0.15 0.07 0.03 0.01 0.03 -0.01 4 6 0.04 -0.01 -0.23 0.16 -0.10 0.07 0.13 0.00 0.03 5 1 -0.23 -0.22 -0.10 -0.38 -0.09 -0.10 -0.66 0.03 -0.05 6 1 -0.23 0.22 -0.10 0.38 -0.09 0.10 -0.66 -0.03 -0.05 7 6 -0.12 0.04 0.07 0.17 0.08 -0.08 -0.07 -0.01 0.03 8 1 0.04 -0.03 0.05 0.12 -0.02 -0.12 0.03 0.01 0.05 9 1 -0.09 -0.09 0.11 0.28 -0.01 -0.19 -0.09 -0.06 0.11 10 6 -0.12 -0.04 0.07 -0.17 0.08 0.08 -0.07 0.01 0.03 11 1 0.04 0.03 0.05 -0.12 -0.02 0.12 0.03 -0.01 0.05 12 1 -0.09 0.09 0.11 -0.28 -0.01 0.19 -0.09 0.06 0.11 13 1 0.06 -0.30 0.04 -0.13 0.06 -0.16 0.01 0.03 -0.01 14 1 0.06 0.30 0.04 0.13 0.06 0.16 0.01 -0.03 -0.01 15 6 0.08 -0.05 0.19 -0.06 0.09 0.06 -0.04 -0.01 -0.05 16 1 0.07 0.17 0.10 0.00 0.05 0.08 -0.02 -0.05 -0.03 17 6 0.08 0.05 0.19 0.06 0.09 -0.06 -0.04 0.01 -0.05 18 1 0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 0.05 -0.03 19 8 -0.01 0.01 -0.03 -0.04 -0.07 0.03 0.00 -0.06 0.01 20 8 -0.01 -0.01 -0.03 0.04 -0.07 -0.03 0.00 0.06 0.01 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 -0.03 13 14 15 A A A Frequencies -- 744.3304 791.6755 812.5855 Red. masses -- 7.1271 2.1583 4.8431 Frc consts -- 2.3265 0.7970 1.8841 IR Inten -- 3.8481 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 2 6 -0.02 -0.05 -0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 3 6 -0.02 0.05 -0.02 0.05 -0.10 0.05 0.06 0.04 0.03 4 6 0.08 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 5 1 -0.36 0.03 -0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 6 1 -0.36 -0.03 -0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 7 6 -0.06 0.00 0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 8 1 -0.01 0.01 0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 9 1 -0.08 -0.02 0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 10 6 -0.06 0.00 0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 11 1 -0.01 -0.01 0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 12 1 -0.08 0.02 0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 13 1 -0.13 0.05 -0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 14 1 -0.13 -0.05 -0.08 0.09 0.10 0.11 0.20 0.05 0.10 15 6 0.08 0.14 -0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 16 1 0.00 0.01 0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 17 6 0.08 -0.14 -0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 18 1 0.00 -0.01 0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 19 8 0.05 0.40 -0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 20 8 0.05 -0.40 -0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 21 6 -0.15 0.00 0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 0.18 -0.09 0.00 0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7070 859.3929 865.8222 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1443 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 0.02 -0.04 0.13 0.04 0.00 0.00 2 6 -0.03 0.12 0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 3 6 -0.03 -0.12 0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 4 6 0.00 -0.01 0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 5 1 -0.04 -0.02 0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 6 1 -0.04 0.02 0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 7 6 0.02 0.09 -0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 8 1 0.37 0.35 0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 9 1 -0.04 -0.24 0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 10 6 0.02 -0.09 -0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 11 1 0.37 -0.35 0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 12 1 -0.04 0.24 0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 13 1 -0.08 -0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 14 1 -0.08 0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 15 6 0.00 -0.06 -0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 16 1 -0.05 -0.13 -0.05 0.15 -0.23 0.26 0.02 0.17 0.00 17 6 0.00 0.06 -0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 18 1 -0.05 0.13 -0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 19 8 0.00 0.03 0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 20 8 0.00 -0.03 0.01 0.02 0.01 0.02 0.02 0.02 0.00 21 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 22 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 -0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 -0.02 19 20 21 A A A Frequencies -- 916.2204 959.8048 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2328 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 -0.11 0.00 -0.03 2 6 0.10 -0.06 0.03 0.02 0.11 -0.13 -0.02 0.00 0.01 3 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 0.02 0.00 -0.01 4 6 0.01 0.02 0.01 -0.01 -0.04 0.15 0.11 0.00 0.03 5 1 0.08 0.08 -0.05 0.00 0.04 0.17 0.69 0.04 0.00 6 1 -0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 0.04 0.00 7 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 0.02 0.00 0.00 8 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 -0.03 -0.02 -0.01 9 1 0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 -0.05 10 6 0.04 0.02 -0.12 -0.01 0.07 0.02 -0.02 0.00 0.00 11 1 0.42 0.12 -0.13 0.06 0.30 -0.07 0.03 -0.02 0.01 12 1 -0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 0.05 13 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 0.06 0.00 -0.04 14 1 0.26 -0.06 0.03 0.10 0.12 -0.41 -0.06 0.00 0.04 15 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 16 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 17 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 18 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 19 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 20 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5430 999.6212 1003.2439 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1166 9.9718 3.6489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.06 -0.01 0.01 0.02 -0.06 0.01 0.13 2 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 0.09 -0.08 -0.08 3 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 -0.09 -0.08 0.08 4 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 0.06 0.01 -0.13 5 1 0.08 -0.05 0.11 0.07 0.04 0.00 0.10 -0.17 0.26 6 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 -0.10 -0.17 -0.26 7 6 0.00 0.01 -0.08 -0.07 0.07 0.02 -0.04 0.05 -0.05 8 1 0.25 -0.02 -0.08 -0.07 0.16 0.05 0.12 0.14 -0.01 9 1 -0.14 0.01 0.14 0.01 -0.11 0.01 -0.22 0.14 0.17 10 6 0.00 0.01 0.08 -0.07 -0.07 0.02 0.04 0.05 0.05 11 1 -0.25 -0.02 0.08 -0.07 -0.16 0.05 -0.12 0.14 0.01 12 1 0.14 0.01 -0.14 0.01 0.11 0.01 0.22 0.14 -0.17 13 1 0.17 -0.05 0.12 -0.17 0.00 -0.14 -0.32 -0.07 0.27 14 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 0.32 -0.07 -0.27 15 6 -0.11 0.05 0.00 0.22 0.13 -0.11 0.02 0.02 0.01 16 1 -0.39 0.01 0.00 0.27 0.19 -0.13 0.13 0.05 0.01 17 6 0.11 0.05 0.00 0.22 -0.13 -0.11 -0.02 0.02 -0.01 18 1 0.39 0.01 0.00 0.27 -0.19 -0.13 -0.13 0.05 -0.01 19 8 -0.05 0.11 0.04 -0.05 -0.15 -0.01 0.02 -0.04 -0.01 20 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 -0.02 -0.04 0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6206 1055.8822 Red. masses -- 3.8593 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1457 8.9822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 2 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 3 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 4 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 5 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 6 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 7 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 8 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 9 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 10 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 11 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 12 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 13 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 14 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 15 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 16 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 17 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 18 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 19 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 23 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7017 1114.8395 1140.4496 Red. masses -- 6.9741 1.7387 2.7901 Frc consts -- 5.0509 1.2732 2.1381 IR Inten -- 18.0136 0.1833 165.7539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 -0.01 0.00 0.00 2 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 0.03 0.00 0.00 3 6 -0.06 0.02 0.01 0.03 0.01 0.11 0.03 0.00 0.00 4 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.00 0.00 5 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 0.02 -0.03 0.02 6 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 0.02 0.03 0.02 7 6 0.01 0.02 0.00 0.05 0.00 0.11 -0.01 0.00 0.01 8 1 0.00 0.05 0.01 -0.26 -0.10 0.05 -0.03 0.02 0.02 9 1 0.04 -0.04 -0.01 0.17 0.13 -0.18 0.07 -0.14 -0.03 10 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 -0.01 0.00 0.01 11 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 -0.03 -0.02 0.02 12 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 0.07 0.14 -0.03 13 1 -0.25 0.02 -0.03 0.17 0.02 0.44 -0.23 0.00 -0.19 14 1 0.25 0.02 0.03 -0.17 0.02 -0.44 -0.23 0.00 -0.19 15 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 0.10 0.05 -0.03 16 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 -0.22 0.08 17 6 -0.37 -0.03 0.19 0.02 0.03 0.05 0.10 -0.05 -0.03 18 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 0.22 0.08 19 8 -0.18 0.08 0.11 0.00 0.00 0.02 -0.11 0.05 0.11 20 8 0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 0.11 21 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8560 1175.9758 1195.8864 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4662 IR Inten -- 1.5715 14.4139 112.9516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 2 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 3 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 5 1 0.02 0.49 -0.31 -0.02 -0.10 0.05 0.03 0.10 -0.05 6 1 0.02 -0.49 -0.31 -0.02 0.10 0.05 0.03 -0.10 -0.05 7 6 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 8 1 0.07 -0.13 -0.04 0.04 -0.03 -0.03 0.03 -0.05 -0.01 9 1 0.06 -0.09 -0.03 -0.16 0.23 0.08 0.13 -0.19 -0.06 10 6 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 11 1 0.07 0.13 -0.04 0.04 0.03 -0.03 0.03 0.05 -0.01 12 1 0.06 0.09 -0.03 -0.16 -0.23 0.08 0.13 0.19 -0.06 13 1 -0.07 -0.01 0.30 0.29 0.00 0.16 -0.30 -0.01 -0.17 14 1 -0.07 0.01 0.30 0.29 0.00 0.16 -0.30 0.01 -0.17 15 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 16 1 -0.05 0.15 -0.07 0.02 0.18 -0.09 0.03 -0.36 0.18 17 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 18 1 -0.05 -0.15 -0.07 0.02 -0.18 -0.09 0.03 0.36 0.18 19 8 -0.01 0.01 0.01 0.04 0.01 0.02 0.09 -0.01 -0.03 20 8 -0.01 -0.01 0.01 0.04 -0.01 0.02 0.09 0.01 -0.03 21 6 0.00 0.00 -0.02 -0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 -0.02 0.00 0.04 -0.27 0.00 0.45 -0.22 0.00 0.32 23 1 0.05 0.00 -0.02 0.41 0.00 -0.12 0.27 0.00 -0.06 34 35 36 A A A Frequencies -- 1212.2297 1223.0185 1262.4163 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 3 6 -0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 6 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 7 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.04 8 1 -0.30 0.40 0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 9 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 10 6 0.05 0.03 0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 11 1 -0.30 -0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 12 1 0.10 0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 13 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 14 1 0.21 0.04 -0.30 0.01 0.00 0.04 0.42 0.00 0.14 15 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 16 1 0.02 0.02 -0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 17 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 18 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 19 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1271.8316 1284.1750 1326.5220 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 3 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 5 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 8 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 9 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 10 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 11 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 12 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 13 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 14 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 15 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 16 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 17 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 18 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 19 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 21 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2453 1357.9296 1359.2495 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.02 2 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.04 -0.01 -0.10 3 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 0.04 -0.01 0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 5 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 -0.09 0.10 6 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 -0.09 -0.10 7 6 -0.06 0.07 0.03 -0.02 0.07 0.01 -0.04 0.04 0.02 8 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 -0.01 0.00 0.00 9 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 0.20 -0.33 -0.11 10 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 0.04 0.04 -0.02 11 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 0.01 0.00 0.00 12 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 -0.20 -0.33 0.11 13 1 -0.09 0.00 0.26 0.22 0.01 -0.13 -0.19 -0.03 -0.42 14 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 0.19 -0.03 0.42 15 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 -0.05 -0.02 -0.03 16 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 0.24 0.09 -0.05 17 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 0.05 -0.02 0.03 18 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 -0.24 0.09 0.05 19 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 20 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1236 1377.1701 1416.8266 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 2 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 3 6 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 5 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 6 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 7 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 8 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 9 1 -0.07 0.11 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 10 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 11 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 12 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 13 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 14 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 15 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 16 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 17 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 18 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 19 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 20 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9339 1457.1125 1517.7674 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 3 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 4 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 6 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 7 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 8 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 9 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 10 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 11 1 0.08 0.19 -0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 12 1 0.01 0.07 0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 13 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 14 1 0.00 0.04 0.23 0.04 0.00 0.01 -0.01 0.01 0.01 15 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 16 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 17 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 18 1 0.35 0.18 0.10 -0.21 0.08 0.01 0.04 0.01 0.01 19 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6859 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5878 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.12 0.41 7 6 -0.04 -0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.42 0.24 0.14 -0.01 0.00 0.00 0.07 0.00 0.01 9 1 0.12 0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 10 6 -0.04 0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.42 -0.24 0.14 -0.01 0.00 0.00 0.07 0.00 0.01 12 1 0.12 -0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 13 1 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.02 0.07 0.28 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.07 0.28 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 16 1 -0.03 0.01 0.00 0.02 -0.01 0.01 -0.05 0.02 -0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 18 1 -0.03 -0.01 0.00 0.02 0.01 0.01 -0.05 -0.02 -0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.00 0.00 0.01 -0.16 0.00 0.69 -0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 0.05 -0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0841 3042.4280 3046.0011 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7856 1.1402 32.8151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 8 1 0.00 0.00 0.00 -0.02 -0.17 0.46 0.02 0.15 -0.42 9 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 0.14 0.06 0.10 10 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 11 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 12 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.10 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 15 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 16 1 0.00 -0.01 -0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 17 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 18 1 0.00 0.01 -0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9038 3061.7861 3075.8328 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0130 102.5524 88.4859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 8 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 0.01 -0.02 9 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 0.02 0.01 0.01 10 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 11 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 -0.01 -0.02 12 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 0.02 -0.01 0.01 13 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 14 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 15 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 16 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 0.01 -0.05 -0.12 17 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 18 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 0.01 0.05 -0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.08 0.00 0.05 22 1 0.06 0.00 0.02 -0.16 0.00 -0.04 -0.89 0.00 -0.25 23 1 0.00 0.00 0.05 -0.01 0.00 -0.10 -0.02 0.00 -0.31 58 59 60 A A A Frequencies -- 3093.4873 3098.4024 3099.9977 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4502 68.3974 10.5902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 8 1 -0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 9 1 0.47 0.21 0.30 0.24 0.10 0.15 0.03 0.01 0.02 10 6 0.04 -0.01 0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 11 1 0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 12 1 -0.47 0.21 -0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 13 1 0.00 -0.30 0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 14 1 0.00 -0.30 -0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 0.04 0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2456 3185.5567 3207.7028 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5175 7.6400 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 6 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 7 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 14 1 0.00 0.09 0.00 0.00 0.05 0.00 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 1 0.00 0.01 0.02 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 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378671552.736341703.80741 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50107 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.24 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.43 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150380D-76 -76.822811 -176.891058 Total V=0 0.147911D+16 15.170002 34.930220 Vib (Bot) 0.372551D-90 -90.428815 -208.220040 Vib (Bot) 1 0.251039D+01 0.399741 0.920438 Vib (Bot) 2 0.111677D+01 0.047964 0.110440 Vib (Bot) 3 0.891771D+00 -0.049746 -0.114546 Vib (Bot) 4 0.885555D+00 -0.052785 -0.121541 Vib (Bot) 5 0.544556D+00 -0.263957 -0.607784 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461467 -1.062568 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366436D+02 1.563998 3.601238 Vib (V=0) 1 0.305970D+01 0.485679 1.118316 Vib (V=0) 2 0.172359D+01 0.236434 0.544410 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180974 0.416708 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001672 0.000043797 0.000021209 2 6 0.000001981 -0.000024312 -0.000058818 3 6 0.000002429 0.000024155 -0.000058721 4 6 0.000000809 -0.000043606 0.000021247 5 1 0.000001164 -0.000011086 0.000005565 6 1 0.000001123 0.000011004 0.000005446 7 6 -0.000011573 -0.000031925 0.000011224 8 1 0.000003129 0.000002634 0.000004463 9 1 0.000009729 0.000003200 -0.000003693 10 6 -0.000011482 0.000031935 0.000011040 11 1 0.000003061 -0.000002619 0.000004515 12 1 0.000009860 -0.000003218 -0.000003592 13 1 0.000002372 -0.000015322 0.000005289 14 1 0.000002419 0.000015239 0.000005301 15 6 -0.000056217 -0.000081962 -0.000014221 16 1 -0.000008445 -0.000006855 0.000005248 17 6 -0.000056017 0.000081967 -0.000014651 18 1 -0.000008522 0.000006943 0.000005157 19 8 0.000045642 -0.000012142 0.000043424 20 8 0.000045159 0.000011916 0.000043869 21 6 -0.000004172 0.000000227 -0.000061236 22 1 0.000015859 0.000000118 0.000024768 23 1 0.000010021 -0.000000089 -0.000002834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081967 RMS 0.000026900 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066666 RMS 0.000011628 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014833 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R5 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R16 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R17 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R18 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A7 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A10 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A13 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A20 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A24 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.91180 0.00000 0.00000 0.00000 0.00000 1.91181 A27 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A28 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A29 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A32 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.98532 0.00000 0.00000 -0.00011 -0.00010 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A36 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D2 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D3 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D4 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D5 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D6 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14071 0.00000 0.00000 0.00002 0.00002 -3.14070 D9 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D12 -1.16828 0.00000 0.00000 0.00005 0.00005 -1.16822 D13 0.95471 0.00001 0.00000 0.00006 0.00006 0.95478 D14 -1.03917 0.00000 0.00000 -0.00007 -0.00007 -1.03924 D15 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D16 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D17 1.04198 0.00000 0.00000 0.00005 0.00005 1.04203 D18 3.07860 0.00000 0.00000 0.00010 0.00010 3.07871 D19 -1.08159 0.00001 0.00000 0.00011 0.00011 -1.08148 D20 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D21 -3.09429 0.00000 0.00000 -0.00004 -0.00004 -3.09433 D22 1.09631 0.00000 0.00000 0.00001 0.00001 1.09633 D23 1.08330 0.00000 0.00000 -0.00006 -0.00006 1.08324 D24 -1.06474 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D25 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D26 -3.10405 0.00000 0.00000 0.00008 0.00008 -3.10397 D27 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D28 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D29 1.00791 0.00001 0.00000 0.00008 0.00008 1.00798 D30 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D31 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D32 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D33 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D34 2.14369 0.00000 0.00000 0.00002 0.00002 2.14371 D35 -0.95470 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D36 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D37 1.16829 0.00000 0.00000 -0.00007 -0.00007 1.16822 D38 -3.12043 0.00000 0.00000 -0.00001 -0.00001 -3.12044 D39 1.03919 0.00000 0.00000 0.00006 0.00006 1.03924 D40 -0.99744 0.00000 0.00000 0.00000 0.00000 -0.99744 D41 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D42 -1.04197 0.00000 0.00000 -0.00006 -0.00006 -1.04202 D43 -3.07859 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D44 3.09431 0.00000 0.00000 0.00002 0.00002 3.09433 D45 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D46 -1.09629 0.00000 0.00000 -0.00003 -0.00003 -1.09633 D47 1.06476 0.00000 0.00000 0.00005 0.00005 1.06481 D48 -1.08328 0.00000 0.00000 0.00004 0.00004 -1.08324 D49 -3.12584 0.00000 0.00000 -0.00001 -0.00001 -3.12585 D50 -1.03108 0.00000 0.00000 -0.00009 -0.00009 -1.03116 D51 3.10407 0.00000 0.00000 -0.00009 -0.00009 3.10397 D52 1.06151 0.00000 0.00000 -0.00014 -0.00014 1.06137 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 2.10974 0.00000 0.00000 -0.00003 -0.00003 2.10971 D55 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D56 -2.10976 0.00000 0.00000 0.00005 0.00005 -2.10971 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 2.06903 0.00000 0.00000 0.00004 0.00004 2.06907 D59 2.10439 0.00000 0.00000 0.00002 0.00002 2.10441 D60 -2.06905 0.00000 0.00000 -0.00002 -0.00002 -2.06907 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 2.12050 0.00000 0.00000 0.00002 0.00002 2.12052 D64 -2.13732 0.00000 0.00000 0.00007 0.00007 -2.13724 D65 -2.12052 0.00000 0.00000 0.00000 0.00000 -2.12052 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 2.02536 0.00000 0.00000 0.00007 0.00007 2.02542 D68 2.13729 0.00000 0.00000 -0.00004 -0.00004 2.13724 D69 -2.02539 0.00000 0.00000 -0.00003 -0.00003 -2.02542 D70 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D71 1.86418 0.00001 0.00000 0.00045 0.00045 1.86462 D72 -2.30599 0.00001 0.00000 0.00037 0.00037 -2.30562 D73 -0.22448 0.00000 0.00000 0.00038 0.00038 -0.22410 D74 -1.86415 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D75 0.22451 0.00000 0.00000 -0.00041 -0.00041 0.22410 D76 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D77 0.37483 -0.00001 0.00000 -0.00066 -0.00066 0.37417 D78 2.43385 0.00001 0.00000 -0.00035 -0.00035 2.43351 D79 -1.73778 0.00000 0.00000 -0.00060 -0.00060 -1.73839 D80 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D81 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D82 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-6.086861D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0974 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0941 -DE/DX = 0.0 ! ! R14 R(7,10) 1.556 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0974 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.2596 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.8346 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.069 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.0767 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.7826 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.2599 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.8343 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.069 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.0768 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.7826 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5385 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.2238 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.3728 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.8329 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.8463 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.98 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.5384 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.224 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.8462 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.98 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.8328 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3557 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,15,19) 113.7503 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9964 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2745 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9215 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3555 -DE/DX = 0.0 ! ! A39 A(2,17,20) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9964 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9215 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.035 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5277 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.749 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.0751 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 57.1264 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.2999 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -122.8247 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.9497 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.9498 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.3726 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.9373 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.701 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.5403 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.1499 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7881 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 59.7009 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 176.3911 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.9707 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -54.2161 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -177.2898 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 62.814 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 62.0684 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -61.0054 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0984 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.8492 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 59.0771 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -60.8192 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7487 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.3 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.0752 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 0.876 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -57.1268 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 122.8245 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7003 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.3717 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.9381 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.7876 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.541 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.1492 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.9712 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -59.7003 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -176.3904 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 177.2907 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 54.217 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -62.8129 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 61.0061 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -62.0676 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0974 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -59.0764 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.8499 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 60.8201 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0004 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.8791 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.5736 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.8802 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0006 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.5466 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.5725 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.5479 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0007 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0006 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 121.4955 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -122.4592 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -121.4968 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0008 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.0445 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 122.4576 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.0463 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.001 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 106.8095 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -132.1236 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -12.8619 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -106.808 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 12.8636 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 132.1253 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 21.4762 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 139.4496 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -99.5677 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -21.4769 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -139.4504 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 99.5668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C9H12O2|HA3915|19- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.6931975738,-0.0330834655,0.0 174408033|C,-2.7983341141,-0.6587448962,-1.3539379034|C,-2.7983549691, 1.9303656789,-1.3548436542|C,-2.6932070539,1.3056652525,0.0169725306|H ,-2.6235878883,-0.6411574853,0.9153315796|H,-2.6236063175,1.9143683761 ,0.9144378094|C,-4.1042823096,-0.14242486,-2.0269907557|H,-4.169046383 9,-0.5333270751,-3.0504141237|H,-4.9690573865,-0.5339842941,-1.4829495 045|C,-4.1042916507,1.413553837,-2.0275408684|H,-4.1690492632,1.803730 6159,-3.0512415709|H,-4.9690777927,1.8054881502,-1.4837870813|H,-2.779 4015226,3.0236258815,-1.3211628426|H,-2.7793635939,-1.7519808915,-1.31 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Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 9 minutes 30.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 16:39:31 2018.