Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3404. 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 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo product opt 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 2.03436 -0.67031 -0.66787 H 2.80891 -1.30727 -1.06387 C 2.03413 0.67173 -0.66713 H 2.80846 1.3094 -1.06243 C 0.81536 1.30252 -0.01881 H 0.84054 2.40931 -0.02967 C 0.81581 -1.30223 -0.02024 H 0.84137 -2.409 -0.03231 C 0.7381 -0.77274 1.43519 C 0.73783 0.77141 1.43603 H -0.17337 -1.16791 1.91852 H 1.59363 -1.16008 2.01481 H 1.59322 1.15842 2.01608 H -0.17378 1.16573 1.91979 C -2.2671 -0.00058 0.39207 C -0.40711 -0.77836 -0.82286 C -0.40737 0.77911 -0.82203 H -2.07597 -0.00112 1.47506 H -0.46005 -1.23005 -1.83194 H -0.46044 1.23186 -1.83062 H -3.32703 -0.00061 0.09749 O -1.65615 1.15773 -0.20418 O -1.65575 -1.15806 -0.20539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0782 estimate D2E/DX2 ! ! R2 R(1,3) 1.342 estimate D2E/DX2 ! ! R3 R(1,7) 1.5178 estimate D2E/DX2 ! ! R4 R(3,4) 1.0782 estimate D2E/DX2 ! ! R5 R(3,5) 1.5178 estimate D2E/DX2 ! ! R6 R(5,6) 1.1071 estimate D2E/DX2 ! ! R7 R(5,10) 1.5507 estimate D2E/DX2 ! ! R8 R(5,17) 1.5538 estimate D2E/DX2 ! ! R9 R(7,8) 1.1071 estimate D2E/DX2 ! ! R10 R(7,9) 1.5507 estimate D2E/DX2 ! ! R11 R(7,16) 1.5538 estimate D2E/DX2 ! ! R12 R(9,10) 1.5441 estimate D2E/DX2 ! ! R13 R(9,11) 1.1048 estimate D2E/DX2 ! ! R14 R(9,12) 1.1036 estimate D2E/DX2 ! ! R15 R(10,13) 1.1036 estimate D2E/DX2 ! ! R16 R(10,14) 1.1048 estimate D2E/DX2 ! ! R17 R(15,18) 1.0997 estimate D2E/DX2 ! ! R18 R(15,21) 1.1001 estimate D2E/DX2 ! ! R19 R(15,22) 1.4389 estimate D2E/DX2 ! ! R20 R(15,23) 1.4389 estimate D2E/DX2 ! ! R21 R(16,17) 1.5575 estimate D2E/DX2 ! ! R22 R(16,19) 1.1068 estimate D2E/DX2 ! ! R23 R(16,23) 1.4438 estimate D2E/DX2 ! ! R24 R(17,20) 1.1068 estimate D2E/DX2 ! ! R25 R(17,22) 1.4438 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.2353 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.1775 estimate D2E/DX2 ! ! A3 A(3,1,7) 114.5807 estimate D2E/DX2 ! ! A4 A(1,3,4) 126.2353 estimate D2E/DX2 ! ! A5 A(1,3,5) 114.5807 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.1776 estimate D2E/DX2 ! ! A7 A(3,5,6) 113.143 estimate D2E/DX2 ! ! A8 A(3,5,10) 107.3711 estimate D2E/DX2 ! ! A9 A(3,5,17) 105.73 estimate D2E/DX2 ! ! A10 A(6,5,10) 110.6542 estimate D2E/DX2 ! ! A11 A(6,5,17) 110.4622 estimate D2E/DX2 ! ! A12 A(10,5,17) 109.2851 estimate D2E/DX2 ! ! A13 A(1,7,8) 113.1429 estimate D2E/DX2 ! ! A14 A(1,7,9) 107.371 estimate D2E/DX2 ! ! A15 A(1,7,16) 105.7304 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.6542 estimate D2E/DX2 ! ! A17 A(8,7,16) 110.4623 estimate D2E/DX2 ! ! A18 A(9,7,16) 109.2847 estimate D2E/DX2 ! ! A19 A(7,9,10) 109.9972 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.2582 estimate D2E/DX2 ! ! A21 A(7,9,12) 109.527 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.9348 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.538 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.5143 estimate D2E/DX2 ! ! A25 A(5,10,9) 109.9973 estimate D2E/DX2 ! ! A26 A(5,10,13) 109.527 estimate D2E/DX2 ! ! A27 A(5,10,14) 109.2583 estimate D2E/DX2 ! ! A28 A(9,10,13) 110.5379 estimate D2E/DX2 ! ! A29 A(9,10,14) 110.9348 estimate D2E/DX2 ! ! A30 A(13,10,14) 106.5142 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.5409 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.5524 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.5524 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.3463 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.3465 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.1626 estimate D2E/DX2 ! ! A37 A(7,16,17) 109.695 estimate D2E/DX2 ! ! A38 A(7,16,19) 111.7774 estimate D2E/DX2 ! ! A39 A(7,16,23) 111.783 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.1154 estimate D2E/DX2 ! ! A41 A(17,16,23) 105.2253 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9581 estimate D2E/DX2 ! ! A43 A(5,17,16) 109.695 estimate D2E/DX2 ! ! A44 A(5,17,20) 111.7774 estimate D2E/DX2 ! ! A45 A(5,17,22) 111.7833 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.1154 estimate D2E/DX2 ! ! A47 A(16,17,22) 105.2252 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.9579 estimate D2E/DX2 ! ! A49 A(15,22,17) 109.4796 estimate D2E/DX2 ! ! A50 A(15,23,16) 109.4796 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.0621 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 179.0618 estimate D2E/DX2 ! ! D4 D(7,1,3,5) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,7,8) -0.7657 estimate D2E/DX2 ! ! D6 D(2,1,7,9) 121.6213 estimate D2E/DX2 ! ! D7 D(2,1,7,16) -121.7876 estimate D2E/DX2 ! ! D8 D(3,1,7,8) -179.8991 estimate D2E/DX2 ! ! D9 D(3,1,7,9) -57.5121 estimate D2E/DX2 ! ! D10 D(3,1,7,16) 59.079 estimate D2E/DX2 ! ! D11 D(1,3,5,6) 179.8993 estimate D2E/DX2 ! ! D12 D(1,3,5,10) 57.5122 estimate D2E/DX2 ! ! D13 D(1,3,5,17) -59.0791 estimate D2E/DX2 ! ! D14 D(4,3,5,6) 0.7658 estimate D2E/DX2 ! ! D15 D(4,3,5,10) -121.6212 estimate D2E/DX2 ! ! D16 D(4,3,5,17) 121.7874 estimate D2E/DX2 ! ! D17 D(3,5,10,9) -54.7136 estimate D2E/DX2 ! ! D18 D(3,5,10,13) 66.9668 estimate D2E/DX2 ! ! D19 D(3,5,10,14) -176.7132 estimate D2E/DX2 ! ! D20 D(6,5,10,9) -178.6324 estimate D2E/DX2 ! ! D21 D(6,5,10,13) -56.9519 estimate D2E/DX2 ! ! D22 D(6,5,10,14) 59.368 estimate D2E/DX2 ! ! D23 D(17,5,10,9) 59.5167 estimate D2E/DX2 ! ! D24 D(17,5,10,13) -178.8028 estimate D2E/DX2 ! ! D25 D(17,5,10,14) -62.4829 estimate D2E/DX2 ! ! D26 D(3,5,17,16) 55.9568 estimate D2E/DX2 ! ! D27 D(3,5,17,20) -71.656 estimate D2E/DX2 ! ! D28 D(3,5,17,22) 172.2798 estimate D2E/DX2 ! ! D29 D(6,5,17,16) 178.7024 estimate D2E/DX2 ! ! D30 D(6,5,17,20) 51.0897 estimate D2E/DX2 ! ! D31 D(6,5,17,22) -64.9746 estimate D2E/DX2 ! ! D32 D(10,5,17,16) -59.331 estimate D2E/DX2 ! ! D33 D(10,5,17,20) 173.0562 estimate D2E/DX2 ! ! D34 D(10,5,17,22) 56.992 estimate D2E/DX2 ! ! D35 D(1,7,9,10) 54.7142 estimate D2E/DX2 ! ! D36 D(1,7,9,11) 176.7136 estimate D2E/DX2 ! ! D37 D(1,7,9,12) -66.9663 estimate D2E/DX2 ! ! D38 D(8,7,9,10) 178.6329 estimate D2E/DX2 ! ! D39 D(8,7,9,11) -59.3677 estimate D2E/DX2 ! ! D40 D(8,7,9,12) 56.9523 estimate D2E/DX2 ! ! D41 D(16,7,9,10) -59.5164 estimate D2E/DX2 ! ! D42 D(16,7,9,11) 62.483 estimate D2E/DX2 ! ! D43 D(16,7,9,12) 178.8031 estimate D2E/DX2 ! ! D44 D(1,7,16,17) -55.9549 estimate D2E/DX2 ! ! D45 D(1,7,16,19) 71.6578 estimate D2E/DX2 ! ! D46 D(1,7,16,23) -172.2779 estimate D2E/DX2 ! ! D47 D(8,7,16,17) -178.7009 estimate D2E/DX2 ! ! D48 D(8,7,16,19) -51.0881 estimate D2E/DX2 ! ! D49 D(8,7,16,23) 64.9762 estimate D2E/DX2 ! ! D50 D(9,7,16,17) 59.3328 estimate D2E/DX2 ! ! D51 D(9,7,16,19) -173.0544 estimate D2E/DX2 ! ! D52 D(9,7,16,23) -56.9901 estimate D2E/DX2 ! ! D53 D(7,9,10,5) -0.0004 estimate D2E/DX2 ! ! D54 D(7,9,10,13) -121.0765 estimate D2E/DX2 ! ! D55 D(7,9,10,14) 120.9981 estimate D2E/DX2 ! ! D56 D(11,9,10,5) -120.9988 estimate D2E/DX2 ! ! D57 D(11,9,10,13) 117.9252 estimate D2E/DX2 ! ! D58 D(11,9,10,14) -0.0002 estimate D2E/DX2 ! ! D59 D(12,9,10,5) 121.0757 estimate D2E/DX2 ! ! D60 D(12,9,10,13) -0.0004 estimate D2E/DX2 ! ! D61 D(12,9,10,14) -117.9258 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 100.3341 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -133.4896 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -18.4416 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -100.3352 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 133.4884 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 18.4405 estimate D2E/DX2 ! ! D68 D(7,16,17,5) -0.0012 estimate D2E/DX2 ! ! D69 D(7,16,17,20) 126.2957 estimate D2E/DX2 ! ! D70 D(7,16,17,22) -120.3934 estimate D2E/DX2 ! ! D71 D(19,16,17,5) -126.2982 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0013 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.3096 estimate D2E/DX2 ! ! D74 D(23,16,17,5) 120.3906 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.3125 estimate D2E/DX2 ! ! D76 D(23,16,17,22) -0.0016 estimate D2E/DX2 ! ! D77 D(7,16,23,15) 107.7838 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -11.2218 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -131.4848 estimate D2E/DX2 ! ! D80 D(5,17,22,15) -107.7813 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 11.2244 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 131.4873 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 2.034361 -0.670308 -0.667868 2 1 0 2.808908 -1.307270 -1.063871 3 6 0 2.034130 0.671733 -0.667131 4 1 0 2.808459 1.309396 -1.062432 5 6 0 0.815362 1.302517 -0.018813 6 1 0 0.840538 2.409314 -0.029666 7 6 0 0.815813 -1.302225 -0.020239 8 1 0 0.841373 -2.409000 -0.032306 9 6 0 0.738099 -0.772737 1.435185 10 6 0 0.737825 0.771407 1.436029 11 1 0 -0.173365 -1.167907 1.918517 12 1 0 1.593634 -1.160077 2.014810 13 1 0 1.593220 1.158415 2.016084 14 1 0 -0.173781 1.165725 1.919789 15 6 0 -2.267103 -0.000583 0.392071 16 6 0 -0.407111 -0.778358 -0.822864 17 6 0 -0.407370 0.779107 -0.822027 18 1 0 -2.075974 -0.001116 1.475062 19 1 0 -0.460053 -1.230046 -1.831939 20 1 0 -0.460440 1.231862 -1.830618 21 1 0 -3.327025 -0.000611 0.097485 22 8 0 -1.656147 1.157727 -0.204184 23 8 0 -1.655745 -1.158060 -0.205394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078175 0.000000 3 C 1.342041 2.161975 0.000000 4 H 2.161975 2.616666 1.078175 0.000000 5 C 2.408167 3.446355 1.517762 2.249805 0.000000 6 H 3.364013 4.330942 2.202320 2.479746 1.107136 7 C 1.517762 2.249805 2.408169 3.446356 2.604742 8 H 2.202319 2.479744 3.364014 4.330942 3.711633 9 C 2.472573 3.289264 2.861105 3.854836 2.535105 10 C 2.861106 3.854839 2.472574 3.289265 1.550695 11 H 3.436720 4.219954 3.865603 4.890231 3.291477 12 H 2.762404 3.313130 3.277556 4.128379 3.287202 13 H 3.277565 4.128392 2.762409 3.313135 2.183262 14 H 3.865602 4.890232 3.436721 4.219957 2.180664 15 C 4.480468 5.439953 4.480460 5.439941 3.371719 16 C 2.448772 3.268120 2.843708 3.841354 2.543812 17 C 2.843698 3.841341 2.448764 3.268112 1.553765 18 H 4.683462 5.658117 4.683447 5.658092 3.505844 19 H 2.808998 3.358869 3.345817 4.209997 3.365707 20 H 3.345784 4.209956 2.808972 3.358842 2.217048 21 H 5.456988 6.380108 5.456983 6.380101 4.344081 22 O 4.144462 5.172232 3.750821 4.548879 2.482677 23 O 3.750822 4.548887 4.144457 5.172231 3.492223 6 7 8 9 10 6 H 0.000000 7 C 3.711633 0.000000 8 H 4.818315 1.107136 0.000000 9 C 3.504530 1.550695 2.200353 0.000000 10 C 2.200353 2.535103 3.504528 1.544144 0.000000 11 H 4.197610 2.180663 2.525018 1.104779 2.196361 12 H 4.181816 2.183263 2.513243 1.103602 2.190440 13 H 2.513239 3.287206 4.181821 2.190439 1.103603 14 H 2.525021 3.291471 4.197603 2.196361 1.104779 15 C 3.955110 3.371742 3.955147 3.273461 3.273440 16 C 3.513836 1.553765 2.200611 2.531862 2.969048 17 C 2.200610 2.543813 3.513836 2.969061 2.531866 18 H 4.071906 3.505887 4.071975 2.918218 2.918181 19 H 4.264348 2.217048 2.514423 3.509815 4.015014 20 H 2.514431 3.365693 4.264331 4.015020 3.509821 21 H 4.815858 4.344095 4.815883 4.348661 4.348645 22 O 2.798278 3.492247 4.357601 3.485202 2.927566 23 O 4.357576 2.482673 2.798287 2.927535 3.485153 11 12 13 14 15 11 H 0.000000 12 H 1.769638 0.000000 13 H 2.922690 2.318492 0.000000 14 H 2.333632 2.922694 1.769638 0.000000 15 C 2.841905 4.345457 4.345433 2.841864 0.000000 16 C 2.778769 3.493005 3.976436 3.369873 2.353842 17 C 3.369897 3.976443 3.493009 2.778775 2.353839 18 H 2.275516 3.885942 3.885898 2.275442 1.099727 19 H 3.761911 4.361193 4.972721 4.460620 3.118209 20 H 4.460641 4.972716 4.361196 3.761928 3.118220 21 H 3.824174 5.406790 5.406771 3.824144 1.100098 22 O 3.480384 4.566971 3.935477 2.590122 1.438913 23 O 2.590086 3.935451 4.566924 3.480316 1.438915 16 17 18 19 20 16 C 0.000000 17 C 1.557465 0.000000 18 H 2.944431 2.944419 0.000000 19 H 1.106823 2.249310 3.880428 0.000000 20 H 2.249310 1.106824 3.880426 2.461908 0.000000 21 H 3.158770 3.158773 1.860873 3.667931 3.667953 22 O 2.385641 1.443789 2.083036 3.127569 2.020024 23 O 1.443790 2.385643 2.083037 2.020027 3.127592 21 22 23 21 H 0.000000 22 O 2.055379 0.000000 23 O 2.055383 2.315787 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021269 -0.670987 -0.659333 2 1 0 2.801494 -1.308281 -1.043479 3 6 0 2.021258 0.671054 -0.659292 4 1 0 2.801472 1.308386 -1.043397 5 6 0 0.793119 1.302374 -0.029443 6 1 0 0.818643 2.409161 -0.040492 7 6 0 0.793144 -1.302368 -0.029518 8 1 0 0.818690 -2.409154 -0.040634 9 6 0 0.693949 -0.772113 1.424320 10 6 0 0.693927 0.772031 1.424363 11 1 0 -0.224650 -1.166883 1.894288 12 1 0 1.540729 -1.159293 2.016767 13 1 0 1.540693 1.159199 2.016839 14 1 0 -0.224684 1.166749 1.894350 15 6 0 -2.295323 -0.000008 0.336362 16 6 0 -0.417654 -0.778717 -0.850458 17 6 0 -0.417659 0.778748 -0.850429 18 1 0 -2.120274 -0.000011 1.422068 19 1 0 -0.455706 -1.230919 -1.859974 20 1 0 -0.455690 1.230989 -1.859929 21 1 0 -3.350761 -0.000015 0.026092 22 8 0 -1.675395 1.157893 -0.251366 23 8 0 -1.675372 -1.157894 -0.251375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947662 1.1846688 1.0819774 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.819645673758 -1.267981261075 -1.245959452354 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 3.819645673758 -1.267981261075 -1.245959452354 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 3.819645673758 -1.267981261075 -1.245959452354 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.819645673758 -1.267981261075 -1.245959452354 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 5.294056230392 -2.472292497561 -1.971890045528 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 5.294056230392 -2.472292497561 -1.971890045528 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.819623451703 1.268109106724 -1.245881617305 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 8 SP 3 bf 19 - 22 3.819623451703 1.268109106724 -1.245881617305 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 9 SP 1 bf 23 - 26 3.819623451703 1.268109106724 -1.245881617305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.819623451703 1.268109106724 -1.245881617305 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 5.294015483607 2.472490441578 -1.971734424893 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 5.294015483607 2.472490441578 -1.971734424893 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 1.498777168502 2.461130286808 -0.055638602965 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 C5 Shell 14 SP 3 bf 36 - 39 1.498777168502 2.461130286808 -0.055638602965 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 C5 Shell 15 SP 1 bf 40 - 43 1.498777168502 2.461130286808 -0.055638602965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 1.498777168502 2.461130286808 -0.055638602965 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.547010462602 4.552654767763 -0.076519038167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.547010462602 4.552654767763 -0.076519038167 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.498825194201 -2.461119549137 -0.055781227742 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 20 SP 3 bf 53 - 56 1.498825194201 -2.461119549137 -0.055781227742 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 21 SP 1 bf 57 - 60 1.498825194201 -2.461119549137 -0.055781227742 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.498825194201 -2.461119549137 -0.055781227742 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.547100740220 -4.552640613549 -0.076786913032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.547100740220 -4.552640613549 -0.076786913032 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.311373044789 -1.459082693870 2.691575040903 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 C9 Shell 26 SP 3 bf 70 - 73 1.311373044789 -1.459082693870 2.691575040903 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 C9 Shell 27 SP 1 bf 74 - 77 1.311373044789 -1.459082693870 2.691575040903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.311373044789 -1.459082693870 2.691575040903 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.311332069651 1.458927056253 2.691656832652 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 1.311332069651 1.458927056253 2.691656832652 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 1.311332069651 1.458927056253 2.691656832652 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.311332069651 1.458927056253 2.691656832652 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.424526175651 -2.205090054671 3.579685014513 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 -0.424526175651 -2.205090054671 3.579685014513 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.911555222834 -2.190746196366 3.811137235752 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 2.911555222834 -2.190746196366 3.811137235752 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.911488604978 2.190569453626 3.811272736737 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 2.911488604978 2.190569453626 3.811272736737 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.424591610167 2.204836043405 3.579801921436 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 -0.424591610167 2.204836043405 3.579801921436 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.337532483057 -0.000014747670 0.635631752808 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 -4.337532483057 -0.000014747670 0.635631752808 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 -4.337532483057 -0.000014747670 0.635631752808 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.337532483057 -0.000014747670 0.635631752808 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.789252426711 -1.471562146497 -1.607133539613 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 C16 Shell 46 SP 3 bf 123 - 126 -0.789252426711 -1.471562146497 -1.607133539613 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 C16 Shell 47 SP 1 bf 127 - 130 -0.789252426711 -1.471562146497 -1.607133539613 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.789252426711 -1.471562146497 -1.607133539613 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.789260546068 1.471620630222 -1.607077539943 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 50 SP 3 bf 138 - 141 -0.789260546068 1.471620630222 -1.607077539943 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 51 SP 1 bf 142 - 145 -0.789260546068 1.471620630222 -1.607077539943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.789260546068 1.471620630222 -1.607077539943 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.006736852103 -0.000020315925 2.687318958940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.006736852103 -0.000020315925 2.687318958940 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.861158897153 -2.326100669552 -3.514842192078 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.861158897153 -2.326100669552 -3.514842192078 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.861129338948 2.326231941148 -3.514756933959 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.861129338948 2.326231941148 -3.514756933959 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.332020116130 -0.000028091935 0.049306475144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.332020116130 -0.000028091935 0.049306475144 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.166037178152 2.188100418920 -0.475012644595 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 O22 Shell 62 SP 3 bf 161 - 164 -3.166037178152 2.188100418920 -0.475012644595 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 O22 Shell 63 SP 1 bf 165 - 168 -3.166037178152 2.188100418920 -0.475012644595 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.166037178152 2.188100418920 -0.475012644595 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.165994151234 -2.188103456233 -0.475030189594 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 O23 Shell 66 SP 3 bf 176 - 179 -3.165994151234 -2.188103456233 -0.475030189594 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 O23 Shell 67 SP 1 bf 180 - 183 -3.165994151234 -2.188103456233 -0.475030189594 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.165994151234 -2.188103456233 -0.475030189594 0.8000000000D+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 675.0959566546 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= 7.05D-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) = -500.580150438 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18384 Alpha occ. eigenvalues -- -10.18365 -1.06629 -0.97999 -0.86154 -0.74912 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63804 -0.61417 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52508 -0.50794 -0.49501 -0.47922 Alpha occ. eigenvalues -- -0.44836 -0.43070 -0.42883 -0.40658 -0.40354 Alpha occ. eigenvalues -- -0.39712 -0.38516 -0.37262 -0.35263 -0.32930 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26085 -0.25980 Alpha occ. eigenvalues -- -0.23698 Alpha virt. eigenvalues -- 0.01185 0.07737 0.09612 0.10960 0.12284 Alpha virt. eigenvalues -- 0.13058 0.13835 0.14128 0.15485 0.17105 Alpha virt. eigenvalues -- 0.17106 0.17181 0.19815 0.20077 0.21000 Alpha virt. eigenvalues -- 0.21291 0.22461 0.22575 0.24150 0.24381 Alpha virt. eigenvalues -- 0.25304 0.27979 0.31419 0.34447 0.39524 Alpha virt. eigenvalues -- 0.42255 0.48620 0.49991 0.51480 0.53134 Alpha virt. eigenvalues -- 0.54797 0.55662 0.56263 0.59280 0.59885 Alpha virt. eigenvalues -- 0.60438 0.62275 0.63955 0.64066 0.66156 Alpha virt. eigenvalues -- 0.67636 0.67880 0.71030 0.71290 0.76808 Alpha virt. eigenvalues -- 0.79114 0.80528 0.80969 0.82897 0.83013 Alpha virt. eigenvalues -- 0.83963 0.84421 0.85281 0.85982 0.86566 Alpha virt. eigenvalues -- 0.87998 0.89800 0.91338 0.91366 0.93346 Alpha virt. eigenvalues -- 0.93736 0.94214 0.96159 1.03093 1.03659 Alpha virt. eigenvalues -- 1.07407 1.10335 1.11326 1.16165 1.17377 Alpha virt. eigenvalues -- 1.20401 1.22200 1.25949 1.30555 1.33190 Alpha virt. eigenvalues -- 1.37716 1.39365 1.49006 1.49438 1.53748 Alpha virt. eigenvalues -- 1.58190 1.58978 1.63593 1.64037 1.67745 Alpha virt. eigenvalues -- 1.69804 1.71820 1.73115 1.76147 1.77604 Alpha virt. eigenvalues -- 1.79273 1.82319 1.82697 1.86575 1.89713 Alpha virt. eigenvalues -- 1.92386 1.93215 1.96603 1.99079 2.00886 Alpha virt. eigenvalues -- 2.02528 2.04843 2.05055 2.07236 2.10120 Alpha virt. eigenvalues -- 2.11819 2.12481 2.18808 2.19846 2.20266 Alpha virt. eigenvalues -- 2.23598 2.25143 2.30634 2.35070 2.37164 Alpha virt. eigenvalues -- 2.38493 2.40622 2.42826 2.43748 2.44716 Alpha virt. eigenvalues -- 2.47301 2.53446 2.57480 2.60846 2.66171 Alpha virt. eigenvalues -- 2.66686 2.69710 2.69737 2.73107 2.77434 Alpha virt. eigenvalues -- 2.78612 2.82348 2.87193 2.89512 2.91319 Alpha virt. eigenvalues -- 2.99828 3.15188 3.99705 4.17099 4.18442 Alpha virt. eigenvalues -- 4.26433 4.28140 4.41663 4.42825 4.55705 Alpha virt. eigenvalues -- 4.56498 4.70944 5.02836 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00008 -0.00022 -0.00019 3 2PX 0.00003 -0.00002 0.00001 0.00007 0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00102 -0.00051 0.00017 0.00057 -0.00049 7 3PX -0.00058 0.00028 -0.00030 -0.00022 0.00003 8 3PY 0.00029 0.00005 0.00027 -0.00010 -0.00075 9 3PZ 0.00018 -0.00005 0.00013 0.00006 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00011 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00005 0.00007 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 17 2S 0.00017 -0.00004 0.00016 -0.00001 -0.00013 18 3 C 1S 0.00003 0.00002 -0.00002 -0.00009 0.00008 19 2S 0.00012 0.00008 -0.00008 -0.00022 0.00019 20 2PX -0.00003 -0.00002 0.00001 0.00007 -0.00009 21 2PY 0.00001 -0.00002 0.00005 0.00001 0.00004 22 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 23 3S -0.00105 -0.00044 0.00017 0.00057 0.00049 24 3PX 0.00060 0.00023 -0.00030 -0.00022 -0.00003 25 3PY 0.00028 -0.00007 -0.00027 0.00010 -0.00075 26 3PZ -0.00019 -0.00004 0.00013 0.00006 0.00001 27 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 28 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 29 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00011 30 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 31 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 32 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 33 4 H 1S -0.00001 0.00001 0.00003 0.00001 0.00002 34 2S -0.00017 -0.00003 0.00016 -0.00001 0.00013 35 5 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 36 2S 0.00002 0.00004 0.00022 -0.00023 0.00062 37 2PX -0.00003 -0.00005 0.00000 0.00007 0.00024 38 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 39 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 40 3S 0.00050 0.00012 -0.00141 0.00331 -0.00735 41 3PX 0.00018 0.00027 0.00033 -0.00180 0.00265 42 3PY -0.00021 -0.00003 0.00080 -0.00065 0.00253 43 3PZ -0.00001 -0.00026 -0.00060 -0.00052 0.00021 44 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 45 4YY 0.00003 0.00002 0.00004 -0.00012 0.00024 46 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 47 4XY -0.00002 -0.00003 -0.00003 0.00001 -0.00006 48 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00007 49 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 50 6 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 51 2S 0.00004 0.00002 -0.00023 0.00015 -0.00026 52 7 C 1S -0.00001 0.00001 0.00006 0.00129 0.00123 53 2S -0.00002 0.00004 0.00022 -0.00023 -0.00062 54 2PX 0.00003 -0.00005 0.00000 0.00007 -0.00024 55 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 56 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 57 3S -0.00049 0.00015 -0.00141 0.00330 0.00735 58 3PX -0.00016 0.00029 0.00033 -0.00179 -0.00265 59 3PY -0.00021 0.00005 -0.00080 0.00065 0.00253 60 3PZ -0.00001 -0.00026 -0.00060 -0.00052 -0.00021 61 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 62 4YY -0.00003 0.00002 0.00004 -0.00012 -0.00024 63 4ZZ -0.00001 0.00001 0.00004 -0.00023 -0.00027 64 4XY -0.00002 0.00003 0.00003 -0.00001 -0.00006 65 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 66 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 67 8 H 1S -0.00001 0.00001 0.00001 -0.00014 -0.00010 68 2S -0.00003 0.00002 -0.00023 0.00015 0.00026 69 9 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 70 2S -0.00002 -0.00006 -0.00014 -0.00021 -0.00045 71 2PX 0.00005 -0.00001 0.00011 0.00012 0.00014 72 2PY 0.00000 -0.00003 -0.00005 -0.00005 0.00005 73 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00027 74 3S 0.00019 0.00037 0.00110 0.00006 0.00067 75 3PX -0.00021 -0.00007 -0.00034 -0.00053 -0.00153 76 3PY 0.00012 -0.00004 -0.00011 0.00016 0.00105 77 3PZ -0.00025 -0.00004 -0.00055 -0.00021 -0.00027 78 4XX -0.00004 -0.00002 -0.00009 -0.00006 -0.00011 79 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 80 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 81 4XY -0.00001 0.00000 0.00005 -0.00002 -0.00009 82 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00006 83 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 84 10 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 85 2S 0.00002 -0.00007 -0.00014 -0.00021 0.00045 86 2PX -0.00005 -0.00001 0.00011 0.00012 -0.00014 87 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 88 2PZ -0.00004 -0.00002 0.00000 0.00015 -0.00027 89 3S -0.00017 0.00039 0.00110 0.00006 -0.00067 90 3PX 0.00021 -0.00009 -0.00034 -0.00053 0.00152 91 3PY 0.00012 0.00003 0.00011 -0.00016 0.00105 92 3PZ 0.00025 -0.00005 -0.00055 -0.00021 0.00027 93 4XX 0.00003 -0.00002 -0.00009 -0.00006 0.00011 94 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 95 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 96 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00009 97 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00006 98 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 99 11 H 1S -0.00008 0.00003 -0.00009 -0.00002 -0.00017 100 2S 0.00009 -0.00018 -0.00021 -0.00038 -0.00045 101 12 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 102 2S 0.00015 -0.00002 0.00018 0.00047 0.00094 103 13 H 1S -0.00004 -0.00002 0.00000 0.00003 -0.00008 104 2S -0.00015 -0.00001 0.00018 0.00047 -0.00094 105 14 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00017 106 2S -0.00011 -0.00017 -0.00021 -0.00038 0.00045 107 15 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 108 2S 0.00001 0.00033 0.04859 -0.00066 0.00000 109 2PX 0.00001 0.00017 0.00073 -0.00005 0.00000 110 2PY 0.00041 -0.00002 0.00000 0.00000 0.00017 111 2PZ -0.00001 -0.00020 -0.00049 -0.00005 0.00000 112 3S -0.00011 -0.00293 -0.01442 0.00258 0.00000 113 3PX -0.00002 -0.00055 -0.00109 0.00150 0.00000 114 3PY -0.00111 0.00004 0.00000 0.00000 -0.00002 115 3PZ 0.00003 0.00067 0.00011 -0.00037 0.00000 116 4XX 0.00000 0.00012 -0.00869 0.00004 0.00000 117 4YY 0.00002 0.00042 -0.00875 -0.00006 0.00000 118 4ZZ 0.00000 0.00012 -0.00872 -0.00012 0.00000 119 4XY 0.00015 -0.00001 0.00000 0.00000 0.00002 120 4XZ 0.00000 -0.00010 0.00002 -0.00020 0.00000 121 4YZ -0.00017 0.00001 0.00000 0.00000 0.00003 122 16 C 1S -0.00001 0.00000 -0.00018 0.70184 0.70300 123 2S -0.00008 0.00015 -0.00041 0.03500 0.03656 124 2PX 0.00023 -0.00020 0.00003 -0.00036 -0.00026 125 2PY 0.00009 -0.00009 -0.00015 0.00010 -0.00002 126 2PZ -0.00010 0.00008 -0.00002 0.00042 0.00053 127 3S 0.00159 -0.00127 0.00131 -0.01056 -0.02666 128 3PX -0.00119 0.00068 -0.00063 -0.00027 -0.00017 129 3PY -0.00023 0.00037 0.00045 0.00072 -0.00519 130 3PZ 0.00046 -0.00018 0.00087 -0.00158 -0.00538 131 4XX -0.00019 0.00014 0.00007 -0.00615 -0.00588 132 4YY -0.00009 0.00003 -0.00008 -0.00639 -0.00577 133 4ZZ -0.00005 0.00004 -0.00006 -0.00607 -0.00566 134 4XY -0.00006 0.00008 -0.00003 0.00005 -0.00001 135 4XZ 0.00007 -0.00007 -0.00013 -0.00005 -0.00002 136 4YZ 0.00003 -0.00005 0.00001 0.00012 -0.00002 137 17 C 1S 0.00001 0.00000 -0.00018 0.70261 -0.70223 138 2S 0.00009 0.00015 -0.00041 0.03504 -0.03652 139 2PX -0.00024 -0.00018 0.00003 -0.00036 0.00026 140 2PY 0.00009 0.00008 0.00015 -0.00010 -0.00002 141 2PZ 0.00010 0.00007 -0.00002 0.00042 -0.00053 142 3S -0.00168 -0.00115 0.00131 -0.01059 0.02665 143 3PX 0.00124 0.00059 -0.00063 -0.00027 0.00017 144 3PY -0.00026 -0.00035 -0.00045 -0.00072 -0.00519 145 3PZ -0.00047 -0.00014 0.00087 -0.00158 0.00538 146 4XX 0.00020 0.00013 0.00007 -0.00616 0.00588 147 4YY 0.00010 0.00002 -0.00008 -0.00640 0.00576 148 4ZZ 0.00005 0.00003 -0.00006 -0.00607 0.00565 149 4XY -0.00006 -0.00007 0.00003 -0.00005 -0.00001 150 4XZ -0.00008 -0.00006 -0.00013 -0.00005 0.00002 151 4YZ 0.00003 0.00005 -0.00001 -0.00012 -0.00002 152 18 H 1S 0.00001 0.00013 -0.00005 -0.00016 0.00000 153 2S 0.00000 0.00008 0.00297 -0.00034 0.00000 154 19 H 1S -0.00008 0.00008 0.00004 -0.00019 0.00010 155 2S 0.00000 0.00008 0.00020 0.00147 0.00075 156 20 H 1S 0.00009 0.00008 0.00004 -0.00019 -0.00010 157 2S 0.00001 0.00008 0.00020 0.00147 -0.00075 158 21 H 1S 0.00001 0.00018 -0.00019 -0.00002 0.00000 159 2S 0.00000 0.00011 0.00234 0.00025 0.00000 160 22 O 1S 0.72780 0.67512 -0.00010 -0.00007 0.00019 161 2S 0.01882 0.01752 -0.00013 -0.00016 0.00071 162 2PX 0.00023 0.00021 0.00009 -0.00008 0.00006 163 2PY -0.00060 -0.00053 0.00002 0.00000 -0.00002 164 2PZ 0.00003 0.00005 -0.00006 0.00005 0.00000 165 3S 0.00964 0.00886 0.00191 0.00142 -0.00587 166 3PX 0.00035 0.00018 -0.00062 0.00065 -0.00168 167 3PY -0.00023 -0.00037 0.00000 0.00030 0.00068 168 3PZ -0.00009 -0.00007 0.00038 -0.00031 0.00014 169 4XX -0.00605 -0.00558 -0.00024 -0.00037 0.00052 170 4YY -0.00604 -0.00566 -0.00052 -0.00006 0.00050 171 4ZZ -0.00603 -0.00557 -0.00009 -0.00021 0.00047 172 4XY -0.00001 0.00000 -0.00016 0.00007 -0.00007 173 4XZ 0.00001 0.00005 0.00016 0.00021 -0.00027 174 4YZ 0.00002 0.00002 0.00021 -0.00002 0.00009 175 23 O 1S -0.67512 0.72780 -0.00010 -0.00007 -0.00019 176 2S -0.01745 0.01889 -0.00013 -0.00015 -0.00071 177 2PX -0.00021 0.00022 0.00009 -0.00008 -0.00006 178 2PY -0.00056 0.00058 -0.00002 0.00000 -0.00002 179 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 180 3S -0.00895 0.00956 0.00191 0.00141 0.00587 181 3PX -0.00033 0.00020 -0.00062 0.00065 0.00168 182 3PY -0.00020 0.00039 0.00000 -0.00030 0.00068 183 3PZ 0.00008 -0.00008 0.00038 -0.00031 -0.00014 184 4XX 0.00561 -0.00602 -0.00024 -0.00037 -0.00052 185 4YY 0.00560 -0.00610 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15 4YZ -0.00006 0.00008 0.00006 -0.00001 0.00003 16 2 H 1S -0.00008 -0.00013 -0.00040 0.00042 0.00005 17 2S -0.00161 0.00025 0.00114 -0.00006 0.00024 18 3 C 1S 0.00921 0.00998 0.70179 0.70224 0.00275 19 2S 0.00010 0.00030 0.03483 0.03589 -0.00017 20 2PX -0.00017 0.00002 -0.00027 -0.00037 0.00007 21 2PY -0.00007 0.00001 0.00015 -0.00027 0.00008 22 2PZ 0.00012 -0.00001 0.00012 0.00016 -0.00007 23 3S 0.01258 0.00281 -0.00695 -0.01880 0.00062 24 3PX -0.00629 -0.00129 0.00104 0.00338 -0.00053 25 3PY -0.00255 0.00038 -0.00035 0.00531 -0.00029 26 3PZ 0.00308 0.00064 -0.00048 -0.00162 0.00034 27 4XX -0.00014 -0.00022 -0.00664 -0.00634 -0.00015 28 4YY -0.00013 -0.00012 -0.00656 -0.00608 -0.00011 29 4ZZ -0.00016 -0.00022 -0.00669 -0.00644 -0.00007 30 4XY 0.00012 0.00016 0.00012 0.00003 -0.00005 31 4XZ -0.00004 0.00000 -0.00005 -0.00007 -0.00008 32 4YZ -0.00006 -0.00008 -0.00006 -0.00001 -0.00003 33 4 H 1S 0.00008 -0.00013 -0.00040 -0.00042 0.00005 34 2S 0.00161 0.00025 0.00114 0.00006 0.00024 35 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-0.024030 -0.000997 10 C 0.368145 0.360282 0.000535 -0.024030 -0.025016 -0.000997 11 H 0.004335 -0.010888 -0.000868 -0.010013 0.002702 0.000132 12 H -0.011337 0.004335 0.000027 0.004390 0.000180 0.000003 13 H 0.593585 -0.035501 0.000027 0.000180 0.004390 0.000003 14 H -0.035501 0.592710 -0.000868 0.002702 -0.010012 0.000132 15 C 0.000027 -0.000868 4.661539 -0.053653 -0.053652 0.347558 16 C 0.000180 0.002702 -0.053653 4.901026 0.326110 0.002398 17 C 0.004390 -0.010012 -0.053652 0.326110 4.901024 0.002397 18 H 0.000003 0.000132 0.347558 0.002398 0.002397 0.684028 19 H 0.000008 -0.000033 0.005781 0.374900 -0.034080 -0.000561 20 H -0.000132 0.000240 0.005782 -0.034079 0.374901 -0.000561 21 H -0.000002 0.000141 0.371667 0.002730 0.002731 -0.062412 22 O 0.000184 0.010283 0.254599 -0.031227 0.219204 -0.052505 23 O -0.000018 -0.000406 0.254597 0.219204 -0.031226 -0.052505 19 20 21 22 23 1 C 0.001914 0.001162 0.000015 0.000858 0.002647 2 H 0.000257 0.000006 0.000000 0.000003 -0.000059 3 C 0.001162 0.001914 0.000015 0.002647 0.000858 4 H 0.000006 0.000257 0.000000 -0.000059 0.000003 5 C 0.003153 -0.057209 -0.000397 -0.046708 -0.001102 6 H -0.000130 -0.004830 -0.000002 0.000920 -0.000068 7 C -0.057209 0.003153 -0.000397 -0.001102 -0.046709 8 H -0.004831 -0.000130 -0.000002 -0.000068 0.000920 9 C 0.005566 0.000035 0.000143 0.000940 -0.002133 10 C 0.000035 0.005566 0.000143 -0.002133 0.000940 11 H 0.000240 -0.000033 0.000141 -0.000406 0.010284 12 H -0.000132 0.000008 -0.000002 -0.000018 0.000184 13 H 0.000008 -0.000132 -0.000002 0.000184 -0.000018 14 H -0.000033 0.000240 0.000141 0.010283 -0.000406 15 C 0.005781 0.005782 0.371667 0.254599 0.254597 16 C 0.374900 -0.034079 0.002730 -0.031227 0.219204 17 C -0.034080 0.374901 0.002731 0.219204 -0.031226 18 H -0.000561 -0.000561 -0.062412 -0.052505 -0.052505 19 H 0.607899 -0.005360 0.000197 0.002535 -0.044339 20 H -0.005360 0.607898 0.000197 -0.044339 0.002535 21 H 0.000197 0.000197 0.604598 -0.034335 -0.034334 22 O 0.002535 -0.044339 -0.034335 8.286440 -0.046026 23 O -0.044339 0.002535 -0.034334 -0.046026 8.286443 Mulliken charges: 1 1 C -0.118458 2 H 0.131322 3 C -0.118458 4 H 0.131322 5 C -0.145225 6 H 0.129606 7 C -0.145226 8 H 0.129606 9 C -0.278777 10 C -0.278779 11 H 0.148151 12 H 0.140507 13 H 0.140507 14 H 0.148150 15 C 0.205915 16 C 0.127608 17 C 0.127608 18 H 0.128791 19 H 0.143022 20 H 0.143022 21 H 0.149164 22 O -0.519687 23 O -0.519688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012864 3 C 0.012863 5 C -0.015619 7 C -0.015620 9 C 0.009880 10 C 0.009878 15 C 0.483869 16 C 0.270630 17 C 0.270630 22 O -0.519687 23 O -0.519688 Electronic spatial extent (au): = 1324.8436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3620 Y= 0.0000 Z= 0.1185 Tot= 1.3671 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5383 YY= -66.7358 ZZ= -63.3275 XY= 0.0001 XZ= -2.0307 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3289 YY= -1.8686 ZZ= 1.5397 XY= 0.0001 XZ= -2.0307 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3099 YYY= 0.0003 ZZZ= -2.6950 XYY= 9.5821 XXY= -0.0003 XXZ= 1.7845 XZZ= -6.5488 YZZ= -0.0001 YYZ= -2.7129 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.9642 YYYY= -450.9451 ZZZZ= -383.5459 XXXY= 0.0008 XXXZ= -15.5527 YYYX= 0.0003 YYYZ= 0.0001 ZZZX= 8.5224 ZZZY= 0.0003 XXYY= -234.0294 XXZZ= -209.4363 YYZZ= -136.5780 XXYZ= 0.0002 YYXZ= -4.0937 ZZXY= -0.0003 N-N= 6.750959566546D+02 E-N=-2.515354742394D+03 KE= 4.958005795239D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147654 29.026823 2 O -19.147651 29.026775 3 O -10.277608 15.889734 4 O -10.240721 15.887568 5 O -10.240542 15.896267 6 O -10.193956 15.895417 7 O -10.193928 15.886181 8 O -10.185457 15.874846 9 O -10.184631 15.888812 10 O -10.183844 15.882919 11 O -10.183649 15.889398 12 O -1.066292 2.259702 13 O -0.979994 2.722351 14 O -0.861542 1.371630 15 O -0.749115 1.541403 16 O -0.748112 1.508425 17 O -0.740322 1.544880 18 O -0.638043 1.723932 19 O -0.614169 1.554451 20 O -0.590716 1.503605 21 O -0.586747 1.471067 22 O -0.525084 0.984267 23 O -0.507942 1.065276 24 O -0.495008 1.515880 25 O -0.479221 1.456058 26 O -0.448365 1.108726 27 O -0.430704 1.554886 28 O -0.428832 1.401323 29 O -0.406581 1.371324 30 O -0.403540 1.311017 31 O -0.397119 1.177223 32 O -0.385159 1.203689 33 O -0.372624 1.538894 34 O -0.352631 1.601545 35 O -0.329299 2.133491 36 O -0.321979 1.647740 37 O -0.302649 1.509774 38 O -0.301911 1.546130 39 O -0.260846 1.627207 40 O -0.259800 2.131551 41 O -0.236975 1.768105 42 V 0.011852 1.423261 43 V 0.077372 0.945491 44 V 0.096117 1.103537 45 V 0.109602 1.075678 46 V 0.122842 1.953168 47 V 0.130584 1.238103 48 V 0.138353 1.343422 49 V 0.141279 1.024585 50 V 0.154845 1.156888 51 V 0.171048 1.260635 52 V 0.171057 1.664583 53 V 0.171814 1.353809 54 V 0.198150 2.058667 55 V 0.200772 1.223641 56 V 0.209995 1.419207 57 V 0.212914 1.702127 58 V 0.224613 1.704002 59 V 0.225748 1.204350 60 V 0.241498 1.600150 61 V 0.243814 1.646059 62 V 0.253035 1.649015 63 V 0.279787 1.702726 64 V 0.314191 2.573216 65 V 0.344475 1.867237 66 V 0.395242 2.122966 67 V 0.422553 2.116107 68 V 0.486204 1.664515 69 V 0.499909 1.951701 70 V 0.514803 1.786849 71 V 0.531337 1.877654 72 V 0.547974 2.567019 73 V 0.556616 2.002399 74 V 0.562629 2.260858 75 V 0.592800 2.311519 76 V 0.598852 2.406280 77 V 0.604376 2.359417 78 V 0.622746 2.207011 79 V 0.639548 2.525962 80 V 0.640665 2.277254 81 V 0.661563 2.342210 82 V 0.676357 2.523293 83 V 0.678801 2.649852 84 V 0.710296 2.396037 85 V 0.712896 2.252061 86 V 0.768080 2.262261 87 V 0.791140 2.058107 88 V 0.805275 2.667890 89 V 0.809689 2.236402 90 V 0.828966 2.501500 91 V 0.830125 2.669766 92 V 0.839635 2.729392 93 V 0.844214 2.728768 94 V 0.852813 2.492036 95 V 0.859820 2.571815 96 V 0.865662 2.696753 97 V 0.879978 2.625987 98 V 0.897997 2.562630 99 V 0.913381 2.659196 100 V 0.913663 2.391340 101 V 0.933460 2.693679 102 V 0.937358 2.783009 103 V 0.942145 2.781163 104 V 0.961594 2.412939 105 V 1.030934 2.556518 106 V 1.036595 2.761552 107 V 1.074070 2.327776 108 V 1.103346 2.817704 109 V 1.113260 3.133863 110 V 1.161651 2.395687 111 V 1.173766 2.571350 112 V 1.204008 2.572337 113 V 1.222005 2.318169 114 V 1.259490 2.509644 115 V 1.305552 2.580332 116 V 1.331903 2.540223 117 V 1.377159 2.968625 118 V 1.393654 2.869592 119 V 1.490059 2.675607 120 V 1.494380 2.633119 121 V 1.537479 2.718286 122 V 1.581896 2.733960 123 V 1.589781 2.703072 124 V 1.635932 2.843393 125 V 1.640374 2.938028 126 V 1.677454 2.900966 127 V 1.698043 2.990582 128 V 1.718201 3.021724 129 V 1.731147 2.966007 130 V 1.761472 3.076395 131 V 1.776040 3.023746 132 V 1.792735 3.070008 133 V 1.823194 3.322686 134 V 1.826967 3.009200 135 V 1.865745 3.322097 136 V 1.897125 3.230222 137 V 1.923865 3.306246 138 V 1.932148 3.385015 139 V 1.966030 3.816266 140 V 1.990793 3.473823 141 V 2.008864 3.688965 142 V 2.025280 3.448365 143 V 2.048434 3.456741 144 V 2.050552 3.710952 145 V 2.072358 3.502654 146 V 2.101201 3.516660 147 V 2.118187 3.563446 148 V 2.124811 3.541847 149 V 2.188077 3.443961 150 V 2.198456 3.722430 151 V 2.202657 3.985455 152 V 2.235983 3.746446 153 V 2.251427 3.643223 154 V 2.306340 3.762595 155 V 2.350700 3.727601 156 V 2.371644 3.810975 157 V 2.384932 3.778158 158 V 2.406223 3.737870 159 V 2.428255 3.970149 160 V 2.437479 3.881951 161 V 2.447163 3.883132 162 V 2.473014 3.927339 163 V 2.534456 3.958705 164 V 2.574803 4.025743 165 V 2.608458 4.255053 166 V 2.661705 4.188021 167 V 2.666857 4.142290 168 V 2.697104 4.224157 169 V 2.697371 4.170077 170 V 2.731075 4.241938 171 V 2.774341 4.458738 172 V 2.786121 4.314366 173 V 2.823475 4.367712 174 V 2.871925 4.586059 175 V 2.895120 4.661405 176 V 2.913194 4.623975 177 V 2.998276 4.599307 178 V 3.151877 5.081275 179 V 3.997045 10.764602 180 V 4.170992 10.159057 181 V 4.184418 10.552557 182 V 4.264332 10.281987 183 V 4.281403 10.292626 184 V 4.416627 10.680939 185 V 4.428248 10.552780 186 V 4.557052 10.556916 187 V 4.564977 10.641375 188 V 4.709435 11.103007 189 V 5.028357 12.111306 Total kinetic energy from orbitals= 4.958005795239D+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 -0.004520823 0.001283364 0.002625867 2 1 0.006906764 0.000398365 -0.003635574 3 6 -0.004519773 -0.001287980 0.002624770 4 1 0.006906702 -0.000392020 -0.003636110 5 6 0.002633629 0.001825636 -0.004883000 6 1 -0.000233723 -0.008646828 -0.001012923 7 6 0.002633861 -0.001818821 -0.004884430 8 1 -0.000236678 0.008647486 -0.001003344 9 6 -0.003257137 -0.007555001 0.007637001 10 6 -0.003259130 0.007545425 0.007645790 11 1 0.005225597 0.001214579 -0.003019988 12 1 -0.004057628 0.000771870 -0.004198439 13 1 -0.004057838 -0.000768718 -0.004199534 14 1 0.005226153 -0.001209226 -0.003021262 15 6 0.018387286 0.000015339 -0.023796527 16 6 -0.012754320 -0.007502609 0.002944558 17 6 -0.012757938 0.007495015 0.002952102 18 1 -0.007570321 -0.000001459 -0.000306191 19 1 0.006911953 0.006266455 0.006153624 20 1 0.006914119 -0.006270903 0.006147764 21 1 0.001918933 -0.000004818 0.009623419 22 8 -0.003217467 -0.013232132 0.004614379 23 8 -0.003222221 0.013226980 0.004628050 ------------------------------------------------------------------- Cartesian Forces: Max 0.023796527 RMS 0.006565062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013281843 RMS 0.003055960 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 --- 0.00363 0.00609 0.01171 0.01255 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04345 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05500 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08736 0.09520 0.10107 0.10365 Eigenvalues --- 0.11507 0.11975 0.12057 0.15987 0.15998 Eigenvalues --- 0.16293 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25432 0.25787 0.27145 0.27714 0.27806 Eigenvalues --- 0.29933 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33671 Eigenvalues --- 0.33712 0.36130 0.36216 0.36216 0.36230 Eigenvalues --- 0.39145 0.39320 0.50943 RFO step: Lambda=-7.86350504D-03 EMin= 3.62554589D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02361814 RMS(Int)= 0.00060322 Iteration 2 RMS(Cart)= 0.00054286 RMS(Int)= 0.00029570 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R2 2.53609 -0.00450 0.00000 -0.01020 -0.01030 2.52579 R3 2.86815 0.00118 0.00000 0.00193 0.00189 2.87004 R4 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R5 2.86815 0.00118 0.00000 0.00193 0.00189 2.87004 R6 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R7 2.93039 -0.00017 0.00000 0.00122 0.00114 2.93153 R8 2.93619 -0.00192 0.00000 -0.00698 -0.00686 2.92933 R9 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R10 2.93039 -0.00017 0.00000 0.00122 0.00114 2.93153 R11 2.93619 -0.00192 0.00000 -0.00698 -0.00686 2.92933 R12 2.91801 0.00362 0.00000 0.01767 0.01743 2.93544 R13 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R14 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R15 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R16 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R17 2.07818 -0.00162 0.00000 -0.00469 -0.00469 2.07349 R18 2.07888 -0.00443 0.00000 -0.01284 -0.01284 2.06604 R19 2.71915 -0.01328 0.00000 -0.03377 -0.03363 2.68552 R20 2.71916 -0.01328 0.00000 -0.03378 -0.03363 2.68552 R21 2.94318 -0.00465 0.00000 -0.01535 -0.01518 2.92800 R22 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06640 R23 2.72837 -0.00485 0.00000 -0.01183 -0.01188 2.71649 R24 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06640 R25 2.72837 -0.00485 0.00000 -0.01183 -0.01188 2.71649 A1 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A2 2.08004 0.00511 0.00000 0.03287 0.03289 2.11293 A3 1.99981 -0.00018 0.00000 -0.00582 -0.00587 1.99394 A4 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A5 1.99981 -0.00018 0.00000 -0.00582 -0.00587 1.99394 A6 2.08004 0.00511 0.00000 0.03287 0.03289 2.11294 A7 1.97472 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A8 1.87398 0.00149 0.00000 0.01243 0.01246 1.88644 A9 1.84534 0.00091 0.00000 0.01537 0.01539 1.86073 A10 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A11 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A12 1.90738 -0.00101 0.00000 -0.00731 -0.00733 1.90006 A13 1.97472 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A14 1.87398 0.00149 0.00000 0.01243 0.01246 1.88644 A15 1.84534 0.00091 0.00000 0.01537 0.01539 1.86073 A16 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A17 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A18 1.90738 -0.00101 0.00000 -0.00730 -0.00733 1.90005 A19 1.91981 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A20 1.90692 0.00013 0.00000 -0.00072 -0.00066 1.90626 A21 1.91161 -0.00082 0.00000 -0.01310 -0.01306 1.89855 A22 1.93618 0.00125 0.00000 0.01244 0.01235 1.94852 A23 1.92925 0.00113 0.00000 0.01000 0.00992 1.93918 A24 1.85902 -0.00023 0.00000 0.00185 0.00172 1.86074 A25 1.91982 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A26 1.91161 -0.00082 0.00000 -0.01310 -0.01306 1.89855 A27 1.90692 0.00013 0.00000 -0.00072 -0.00066 1.90626 A28 1.92925 0.00113 0.00000 0.01000 0.00993 1.93918 A29 1.93618 0.00125 0.00000 0.01244 0.01235 1.94852 A30 1.85902 -0.00023 0.00000 0.00185 0.00172 1.86074 A31 2.01657 -0.00803 0.00000 -0.07551 -0.07544 1.94113 A32 1.91205 0.00106 0.00000 0.00966 0.00951 1.92156 A33 1.91205 0.00106 0.00000 0.00966 0.00950 1.92155 A34 1.87355 0.00155 0.00000 0.02213 0.02143 1.89497 A35 1.87355 0.00155 0.00000 0.02213 0.02143 1.89497 A36 1.87034 0.00363 0.00000 0.01846 0.01821 1.88855 A37 1.91454 0.00027 0.00000 -0.00342 -0.00356 1.91098 A38 1.95088 -0.00289 0.00000 -0.03678 -0.03819 1.91270 A39 1.95098 0.00334 0.00000 0.03569 0.03560 1.98658 A40 1.99169 -0.00099 0.00000 -0.03054 -0.03166 1.96003 A41 1.83653 -0.00158 0.00000 -0.00057 -0.00074 1.83579 A42 1.81441 0.00223 0.00000 0.04236 0.04303 1.85744 A43 1.91454 0.00027 0.00000 -0.00342 -0.00356 1.91098 A44 1.95088 -0.00289 0.00000 -0.03679 -0.03819 1.91269 A45 1.95099 0.00334 0.00000 0.03569 0.03560 1.98659 A46 1.99169 -0.00099 0.00000 -0.03054 -0.03166 1.96003 A47 1.83653 -0.00158 0.00000 -0.00057 -0.00074 1.83579 A48 1.81441 0.00223 0.00000 0.04236 0.04303 1.85744 A49 1.91078 -0.00024 0.00000 -0.00814 -0.00788 1.90290 A50 1.91078 -0.00024 0.00000 -0.00814 -0.00788 1.90290 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12522 -0.00084 0.00000 -0.00552 -0.00531 -3.13053 D3 3.12522 0.00084 0.00000 0.00552 0.00531 3.13053 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01336 -0.00044 0.00000 -0.00821 -0.00811 -0.02147 D6 2.12269 -0.00019 0.00000 -0.00350 -0.00360 2.11909 D7 -2.12559 -0.00020 0.00000 0.00152 0.00174 -2.12386 D8 -3.13983 -0.00112 0.00000 -0.01273 -0.01262 3.13074 D9 -1.00378 -0.00086 0.00000 -0.00802 -0.00811 -1.01188 D10 1.03112 -0.00087 0.00000 -0.00300 -0.00277 1.02835 D11 3.13983 0.00112 0.00000 0.01273 0.01262 -3.13073 D12 1.00378 0.00086 0.00000 0.00802 0.00811 1.01188 D13 -1.03113 0.00087 0.00000 0.00300 0.00277 -1.02835 D14 0.01337 0.00044 0.00000 0.00821 0.00811 0.02148 D15 -2.12269 0.00019 0.00000 0.00350 0.00360 -2.11909 D16 2.12559 0.00020 0.00000 -0.00152 -0.00174 2.12386 D17 -0.95493 -0.00015 0.00000 -0.00561 -0.00575 -0.96068 D18 1.16879 -0.00019 0.00000 -0.00834 -0.00834 1.16045 D19 -3.08423 -0.00087 0.00000 -0.01393 -0.01396 -3.09819 D20 -3.11772 0.00019 0.00000 -0.00010 -0.00026 -3.11798 D21 -0.99400 0.00015 0.00000 -0.00283 -0.00285 -0.99685 D22 1.03617 -0.00053 0.00000 -0.00841 -0.00846 1.02770 D23 1.03876 0.00119 0.00000 0.01526 0.01518 1.05394 D24 -3.12070 0.00115 0.00000 0.01254 0.01259 -3.10811 D25 -1.09053 0.00048 0.00000 0.00695 0.00697 -1.08356 D26 0.97663 -0.00051 0.00000 -0.00054 -0.00040 0.97623 D27 -1.25063 0.00278 0.00000 0.07031 0.06982 -1.18081 D28 3.00685 -0.00029 0.00000 0.01794 0.01815 3.02500 D29 3.11895 -0.00129 0.00000 -0.01224 -0.01216 3.10678 D30 0.89168 0.00201 0.00000 0.05861 0.05806 0.94974 D31 -1.13402 -0.00107 0.00000 0.00624 0.00639 -1.12763 D32 -1.03552 -0.00223 0.00000 -0.01950 -0.01941 -1.05494 D33 3.02040 0.00106 0.00000 0.05136 0.05080 3.07120 D34 0.99470 -0.00202 0.00000 -0.00101 -0.00086 0.99383 D35 0.95494 0.00015 0.00000 0.00561 0.00575 0.96069 D36 3.08424 0.00087 0.00000 0.01392 0.01396 3.09819 D37 -1.16878 0.00019 0.00000 0.00834 0.00834 -1.16044 D38 3.11773 -0.00019 0.00000 0.00010 0.00025 3.11798 D39 -1.03616 0.00053 0.00000 0.00841 0.00846 -1.02770 D40 0.99401 -0.00015 0.00000 0.00283 0.00285 0.99685 D41 -1.03876 -0.00119 0.00000 -0.01527 -0.01518 -1.05394 D42 1.09053 -0.00048 0.00000 -0.00695 -0.00697 1.08356 D43 3.12070 -0.00115 0.00000 -0.01254 -0.01259 3.10811 D44 -0.97660 0.00051 0.00000 0.00053 0.00038 -0.97621 D45 1.25067 -0.00278 0.00000 -0.07032 -0.06983 1.18083 D46 -3.00682 0.00029 0.00000 -0.01795 -0.01816 -3.02498 D47 -3.11892 0.00129 0.00000 0.01223 0.01215 -3.10677 D48 -0.89166 -0.00201 0.00000 -0.05862 -0.05807 -0.94972 D49 1.13405 0.00107 0.00000 -0.00625 -0.00640 1.12765 D50 1.03555 0.00223 0.00000 0.01948 0.01940 1.05495 D51 -3.02037 -0.00106 0.00000 -0.05137 -0.05081 -3.07118 D52 -0.99467 0.00202 0.00000 0.00100 0.00085 -0.99381 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11318 0.00123 0.00000 0.01672 0.01676 -2.09643 D55 2.11181 0.00002 0.00000 0.00031 0.00023 2.11205 D56 -2.11183 -0.00002 0.00000 -0.00030 -0.00023 -2.11205 D57 2.05818 0.00121 0.00000 0.01641 0.01653 2.07471 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11317 -0.00123 0.00000 -0.01671 -0.01675 2.09642 D60 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.05819 -0.00121 0.00000 -0.01641 -0.01652 -2.07472 D62 1.75116 0.00345 0.00000 0.02869 0.02881 1.77997 D63 -2.32983 -0.00481 0.00000 -0.04411 -0.04455 -2.37439 D64 -0.32187 -0.00048 0.00000 0.00125 0.00107 -0.32079 D65 -1.75118 -0.00345 0.00000 -0.02868 -0.02881 -1.77999 D66 2.32981 0.00481 0.00000 0.04412 0.04456 2.37437 D67 0.32185 0.00049 0.00000 -0.00125 -0.00107 0.32078 D68 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 2.20428 -0.00443 0.00000 -0.07571 -0.07538 2.12889 D70 -2.10126 -0.00320 0.00000 -0.04016 -0.04000 -2.14126 D71 -2.20432 0.00443 0.00000 0.07573 0.07539 -2.12892 D72 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D73 1.97763 0.00123 0.00000 0.03555 0.03538 2.01301 D74 2.10121 0.00320 0.00000 0.04018 0.04002 2.14123 D75 -1.97768 -0.00123 0.00000 -0.03554 -0.03537 -2.01305 D76 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D77 1.88118 0.00143 0.00000 0.01782 0.01788 1.89906 D78 -0.19586 0.00028 0.00000 0.00325 0.00312 -0.19274 D79 -2.29484 0.00109 0.00000 0.01847 0.01930 -2.27554 D80 -1.88114 -0.00143 0.00000 -0.01783 -0.01789 -1.89903 D81 0.19590 -0.00028 0.00000 -0.00326 -0.00313 0.19277 D82 2.29489 -0.00109 0.00000 -0.01848 -0.01931 2.27557 Item Value Threshold Converged? Maximum Force 0.013282 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.131388 0.001800 NO RMS Displacement 0.023662 0.001200 NO Predicted change in Energy=-4.235765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034939 -0.667580 -0.673981 2 1 0 2.826002 -1.285789 -1.090236 3 6 0 2.034711 0.669008 -0.673250 4 1 0 2.825563 1.287942 -1.088827 5 6 0 0.816121 1.292081 -0.014878 6 1 0 0.841439 2.385054 -0.040529 7 6 0 0.816564 -1.291791 -0.016290 8 1 0 0.842258 -2.384726 -0.043137 9 6 0 0.741692 -0.777350 1.445310 10 6 0 0.741422 0.776017 1.446158 11 1 0 -0.156490 -1.181732 1.924346 12 1 0 1.597949 -1.171772 2.002081 13 1 0 1.597541 1.170128 2.003364 14 1 0 -0.156900 1.179565 1.925633 15 6 0 -2.284415 -0.000578 0.366293 16 6 0 -0.420653 -0.774357 -0.793767 17 6 0 -0.420913 0.775074 -0.792929 18 1 0 -2.145501 -0.001135 1.454708 19 1 0 -0.417423 -1.188768 -1.805682 20 1 0 -0.417803 1.190580 -1.804395 21 1 0 -3.345495 -0.000621 0.102816 22 8 0 -1.676700 1.151033 -0.202954 23 8 0 -1.676301 -1.151377 -0.204174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086844 0.000000 3 C 1.336589 2.149709 0.000000 4 H 2.149709 2.573731 1.086844 0.000000 5 C 2.400043 3.441138 1.518761 2.278429 0.000000 6 H 3.338305 4.302959 2.183814 2.497865 1.093567 7 C 1.518761 2.278429 2.400044 3.441138 2.583872 8 H 2.183813 2.497863 3.338305 4.302959 3.677008 9 C 2.485142 3.321423 2.872655 3.876828 2.533818 10 C 2.872655 3.876830 2.485143 3.321424 1.551299 11 H 3.437735 4.241910 3.869639 4.906235 3.290336 12 H 2.757985 3.329195 3.276680 4.136538 3.278712 13 H 3.276686 4.136546 2.757989 3.329199 2.167669 14 H 3.869639 4.906235 3.437735 4.241911 2.173710 15 C 4.492648 5.467139 4.492644 5.467133 3.380767 16 C 2.460830 3.300034 2.850726 3.857208 2.531095 17 C 2.850721 3.857201 2.460825 3.300029 1.550133 18 H 4.738307 5.730875 4.738298 5.730861 3.550112 19 H 2.750721 3.322812 3.278216 4.143058 3.298973 20 H 3.278192 4.143030 2.750700 3.322791 2.176061 21 H 5.476981 6.415794 5.476979 6.415790 4.359355 22 O 4.159986 5.196123 3.772015 4.590630 2.503881 23 O 3.772013 4.590633 4.159982 5.196121 3.495496 6 7 8 9 10 6 H 0.000000 7 C 3.677008 0.000000 8 H 4.769780 1.093567 0.000000 9 C 3.495492 1.551299 2.192999 0.000000 10 C 2.192998 2.533817 3.495491 1.553367 0.000000 11 H 4.192679 2.173711 2.513102 1.095323 2.206285 12 H 4.170800 2.167670 2.495044 1.094871 2.199221 13 H 2.495041 3.278715 4.170804 2.199221 1.094871 14 H 2.513102 3.290334 4.192677 2.206285 1.095323 15 C 3.953190 3.380780 3.953211 3.305295 3.305284 16 C 3.484554 1.550133 2.179834 2.522800 2.961645 17 C 2.179833 2.531096 3.484555 2.961652 2.522803 18 H 4.105051 3.550135 4.105089 2.989730 2.989710 19 H 4.180036 2.176065 2.474606 3.475883 3.972124 20 H 2.474608 3.298961 4.180023 3.972122 3.475883 21 H 4.821038 4.359362 4.821051 4.371577 4.371570 22 O 2.808952 3.495511 4.344224 3.504861 2.950851 23 O 4.344208 2.503876 2.808954 2.950827 3.504829 11 12 13 14 15 11 H 0.000000 12 H 1.756189 0.000000 13 H 2.934981 2.341901 0.000000 14 H 2.361297 2.934984 1.756188 0.000000 15 C 2.889761 4.372671 4.372658 2.889740 0.000000 16 C 2.761137 3.471234 3.959555 3.358946 2.327678 17 C 3.358957 3.959558 3.471236 2.761141 2.327676 18 H 2.360198 3.960232 3.960208 2.360160 1.097243 19 H 3.739151 4.308257 4.912566 4.427142 3.100796 20 H 4.427150 4.912559 4.308255 3.739158 3.100805 21 H 3.857816 5.423693 5.423683 3.857802 1.093302 22 O 3.504031 4.580495 3.948272 2.615624 1.421116 23 O 2.615596 3.948252 4.580464 3.503990 1.421117 16 17 18 19 20 16 C 0.000000 17 C 1.549431 0.000000 18 H 2.937450 2.937444 0.000000 19 H 1.093489 2.209605 3.876451 0.000000 20 H 2.209605 1.093489 3.876451 2.379348 0.000000 21 H 3.155508 3.155510 1.807649 3.691567 3.691585 22 O 2.373571 1.437504 2.072464 3.103093 2.037400 23 O 1.437504 2.373573 2.072461 2.037401 3.103110 21 22 23 21 H 0.000000 22 O 2.050532 0.000000 23 O 2.050534 2.302411 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027615 -0.668274 -0.668454 2 1 0 2.824666 -1.286833 -1.072589 3 6 0 2.027609 0.668315 -0.668428 4 1 0 2.824654 1.286898 -1.072538 5 6 0 0.799483 1.291938 -0.028555 6 1 0 0.825370 2.384892 -0.054401 7 6 0 0.799497 -1.291934 -0.028604 8 1 0 0.825396 -2.384888 -0.054493 9 6 0 0.703014 -0.776710 1.431452 10 6 0 0.703002 0.776657 1.431480 11 1 0 -0.202255 -1.180690 1.897307 12 1 0 1.550839 -1.170981 2.001087 13 1 0 1.550819 1.170920 2.001134 14 1 0 -0.202273 1.180607 1.897349 15 6 0 -2.306598 -0.000005 0.307201 16 6 0 -0.425946 -0.774705 -0.824643 17 6 0 -0.425948 0.774726 -0.824623 18 1 0 -2.183865 -0.000010 1.397558 19 1 0 -0.407758 -1.189650 -1.836181 20 1 0 -0.407743 1.189698 -1.836149 21 1 0 -3.363647 -0.000010 0.027993 22 8 0 -1.690294 1.151206 -0.253562 23 8 0 -1.690278 -1.151205 -0.253567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131566 1.1750526 1.0761474 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 675.8690145436 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo product opt b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000134 0.000001 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) = -500.584501586 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.002321739 -0.003883017 0.000544965 2 1 0.000592189 0.000881916 -0.000161839 3 6 -0.002322979 0.003881600 0.000549423 4 1 0.000592428 -0.000881496 -0.000162843 5 6 0.000830564 0.000362029 -0.001075190 6 1 -0.000143306 0.000325515 0.000211225 7 6 0.000830609 -0.000360351 -0.001075503 8 1 -0.000143283 -0.000325792 0.000210993 9 6 0.000493085 -0.000849579 0.001463935 10 6 0.000492758 0.000848198 0.001465105 11 1 -0.000185998 0.000444437 -0.000569979 12 1 0.000097707 0.000524129 0.000118139 13 1 0.000097940 -0.000524314 0.000117505 14 1 -0.000185946 -0.000443901 -0.000570448 15 6 0.008295515 0.000005300 -0.008078655 16 6 -0.004550545 -0.002818393 0.001484854 17 6 -0.004551694 0.002814968 0.001487453 18 1 -0.001855035 -0.000001447 0.002539133 19 1 0.000656198 0.000477206 -0.000642963 20 1 0.000656047 -0.000476252 -0.000643508 21 1 -0.002120409 -0.000001384 0.001998485 22 8 0.002374035 -0.005073746 0.000392471 23 8 0.002371858 0.005074374 0.000397241 ------------------------------------------------------------------- Cartesian Forces: Max 0.008295515 RMS 0.002204869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079320 RMS 0.000929480 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= -4.35D-03 DEPred=-4.24D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6632D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01257 0.01606 Eigenvalues --- 0.01845 0.01948 0.02879 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04475 0.04915 0.04917 Eigenvalues --- 0.05176 0.05197 0.05458 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08426 0.08829 0.09164 0.10038 0.10241 Eigenvalues --- 0.11748 0.12067 0.12162 0.15553 0.15994 Eigenvalues --- 0.16327 0.19021 0.20795 0.23703 0.24190 Eigenvalues --- 0.25244 0.25776 0.27142 0.27761 0.27793 Eigenvalues --- 0.29954 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33107 0.33159 0.33250 0.33287 0.33674 Eigenvalues --- 0.34320 0.34970 0.36126 0.36216 0.36262 Eigenvalues --- 0.39321 0.39450 0.51659 RFO step: Lambda=-5.89084481D-04 EMin= 3.65404985D-03 Quartic linear search produced a step of 0.10726. Iteration 1 RMS(Cart)= 0.00883399 RMS(Int)= 0.00009008 Iteration 2 RMS(Cart)= 0.00007407 RMS(Int)= 0.00004047 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 -0.00001 0.00176 -0.00056 0.00119 2.05503 R2 2.52579 0.00265 -0.00111 0.00544 0.00433 2.53011 R3 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R4 2.05384 -0.00001 0.00176 -0.00056 0.00119 2.05503 R5 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R6 2.06654 0.00032 -0.00275 0.00192 -0.00084 2.06571 R7 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R8 2.92933 -0.00012 -0.00074 0.00002 -0.00070 2.92863 R9 2.06654 0.00032 -0.00275 0.00192 -0.00084 2.06571 R10 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R11 2.92933 -0.00012 -0.00074 0.00002 -0.00070 2.92863 R12 2.93544 0.00055 0.00187 0.00089 0.00272 2.93816 R13 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R14 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 R15 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 R16 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R17 2.07349 0.00228 -0.00050 0.00764 0.00714 2.08063 R18 2.06604 0.00158 -0.00138 0.00560 0.00422 2.07026 R19 2.68552 -0.00403 -0.00361 -0.01162 -0.01519 2.67033 R20 2.68552 -0.00403 -0.00361 -0.01162 -0.01519 2.67033 R21 2.92800 0.00059 -0.00163 0.00648 0.00485 2.93285 R22 2.06640 0.00042 -0.00270 0.00223 -0.00047 2.06592 R23 2.71649 -0.00508 -0.00127 -0.01349 -0.01478 2.70171 R24 2.06640 0.00042 -0.00270 0.00223 -0.00047 2.06592 R25 2.71649 -0.00508 -0.00127 -0.01349 -0.01478 2.70171 A1 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16539 A2 2.11293 0.00103 0.00353 0.00494 0.00846 2.12140 A3 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A4 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16540 A5 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A6 2.11294 0.00103 0.00353 0.00494 0.00846 2.12140 A7 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A8 1.88644 0.00004 0.00134 -0.00073 0.00061 1.88705 A9 1.86073 -0.00064 0.00165 -0.00655 -0.00491 1.85582 A10 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A11 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A12 1.90006 0.00008 -0.00079 0.00014 -0.00064 1.89941 A13 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A14 1.88644 0.00004 0.00134 -0.00073 0.00061 1.88705 A15 1.86073 -0.00064 0.00165 -0.00656 -0.00491 1.85582 A16 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A17 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A18 1.90005 0.00008 -0.00079 0.00014 -0.00064 1.89941 A19 1.90937 0.00011 -0.00112 0.00218 0.00106 1.91043 A20 1.90626 -0.00025 -0.00007 -0.00449 -0.00456 1.90169 A21 1.89855 0.00036 -0.00140 0.00606 0.00466 1.90321 A22 1.94852 -0.00018 0.00132 -0.00535 -0.00404 1.94448 A23 1.93918 -0.00030 0.00106 -0.00287 -0.00182 1.93736 A24 1.86074 0.00028 0.00018 0.00471 0.00488 1.86563 A25 1.90937 0.00011 -0.00112 0.00218 0.00105 1.91043 A26 1.89855 0.00036 -0.00140 0.00606 0.00466 1.90321 A27 1.90626 -0.00025 -0.00007 -0.00449 -0.00456 1.90169 A28 1.93918 -0.00030 0.00106 -0.00287 -0.00182 1.93736 A29 1.94852 -0.00018 0.00132 -0.00535 -0.00404 1.94448 A30 1.86074 0.00028 0.00018 0.00471 0.00488 1.86563 A31 1.94113 -0.00227 -0.00809 -0.02224 -0.03032 1.91081 A32 1.92156 0.00034 0.00102 0.00507 0.00604 1.92759 A33 1.92155 0.00034 0.00102 0.00508 0.00604 1.92759 A34 1.89497 0.00031 0.00230 0.00486 0.00702 1.90199 A35 1.89497 0.00031 0.00230 0.00486 0.00702 1.90199 A36 1.88855 0.00104 0.00195 0.00301 0.00489 1.89344 A37 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A38 1.91270 0.00002 -0.00410 0.00250 -0.00177 1.91093 A39 1.98658 -0.00025 0.00382 -0.00702 -0.00320 1.98337 A40 1.96003 -0.00020 -0.00340 -0.00305 -0.00656 1.95347 A41 1.83579 -0.00054 -0.00008 -0.00258 -0.00270 1.83310 A42 1.85744 0.00068 0.00462 0.00814 0.01284 1.87029 A43 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A44 1.91269 0.00002 -0.00410 0.00250 -0.00176 1.91093 A45 1.98659 -0.00025 0.00382 -0.00702 -0.00321 1.98338 A46 1.96003 -0.00020 -0.00340 -0.00305 -0.00656 1.95347 A47 1.83579 -0.00054 -0.00008 -0.00258 -0.00270 1.83310 A48 1.85744 0.00068 0.00462 0.00814 0.01284 1.87028 A49 1.90290 -0.00001 -0.00084 -0.00106 -0.00187 1.90103 A50 1.90290 -0.00001 -0.00084 -0.00106 -0.00187 1.90103 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13053 0.00015 -0.00057 0.00640 0.00580 -3.12473 D3 3.13053 -0.00015 0.00057 -0.00639 -0.00580 3.12473 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02147 -0.00006 -0.00087 -0.00429 -0.00517 -0.02664 D6 2.11909 0.00010 -0.00039 -0.00199 -0.00240 2.11669 D7 -2.12386 -0.00012 0.00019 -0.00558 -0.00538 -2.12924 D8 3.13074 0.00010 -0.00135 0.00194 0.00060 3.13134 D9 -1.01188 0.00026 -0.00087 0.00424 0.00337 -1.00851 D10 1.02835 0.00004 -0.00030 0.00065 0.00039 1.02874 D11 -3.13073 -0.00010 0.00135 -0.00194 -0.00061 -3.13134 D12 1.01188 -0.00026 0.00087 -0.00424 -0.00337 1.00851 D13 -1.02835 -0.00004 0.00030 -0.00065 -0.00039 -1.02874 D14 0.02148 0.00006 0.00087 0.00429 0.00517 0.02664 D15 -2.11909 -0.00010 0.00039 0.00199 0.00240 -2.11669 D16 2.12386 0.00012 -0.00019 0.00558 0.00538 2.12924 D17 -0.96068 0.00026 -0.00062 0.00461 0.00398 -0.95670 D18 1.16045 0.00018 -0.00089 0.00620 0.00531 1.16576 D19 -3.09819 0.00058 -0.00150 0.01271 0.01121 -3.08698 D20 -3.11798 -0.00014 -0.00003 -0.00046 -0.00050 -3.11848 D21 -0.99685 -0.00021 -0.00031 0.00113 0.00083 -0.99602 D22 1.02770 0.00018 -0.00091 0.00764 0.00672 1.03442 D23 1.05394 -0.00043 0.00163 -0.00344 -0.00182 1.05212 D24 -3.10811 -0.00051 0.00135 -0.00184 -0.00049 -3.10860 D25 -1.08356 -0.00012 0.00075 0.00466 0.00541 -1.07816 D26 0.97623 0.00008 -0.00004 -0.00052 -0.00053 0.97570 D27 -1.18081 0.00014 0.00749 0.00053 0.00796 -1.17285 D28 3.02500 -0.00057 0.00195 -0.00701 -0.00505 3.01995 D29 3.10678 0.00023 -0.00130 0.00229 0.00100 3.10778 D30 0.94974 0.00029 0.00623 0.00333 0.00949 0.95923 D31 -1.12763 -0.00043 0.00069 -0.00421 -0.00352 -1.13115 D32 -1.05494 0.00034 -0.00208 0.00374 0.00166 -1.05327 D33 3.07120 0.00040 0.00545 0.00478 0.01016 3.08136 D34 0.99383 -0.00032 -0.00009 -0.00276 -0.00286 0.99098 D35 0.96069 -0.00026 0.00062 -0.00461 -0.00398 0.95670 D36 3.09819 -0.00058 0.00150 -0.01271 -0.01121 3.08698 D37 -1.16044 -0.00019 0.00089 -0.00621 -0.00532 -1.16576 D38 3.11798 0.00014 0.00003 0.00046 0.00050 3.11848 D39 -1.02770 -0.00018 0.00091 -0.00764 -0.00672 -1.03442 D40 0.99685 0.00021 0.00031 -0.00113 -0.00083 0.99602 D41 -1.05394 0.00043 -0.00163 0.00343 0.00182 -1.05213 D42 1.08356 0.00012 -0.00075 -0.00466 -0.00541 1.07815 D43 3.10811 0.00051 -0.00135 0.00184 0.00048 3.10860 D44 -0.97621 -0.00008 0.00004 0.00051 0.00052 -0.97569 D45 1.18083 -0.00014 -0.00749 -0.00054 -0.00797 1.17286 D46 -3.02498 0.00057 -0.00195 0.00701 0.00504 -3.01994 D47 -3.10677 -0.00023 0.00130 -0.00230 -0.00101 -3.10778 D48 -0.94972 -0.00029 -0.00623 -0.00334 -0.00951 -0.95923 D49 1.12765 0.00043 -0.00069 0.00420 0.00351 1.13116 D50 1.05495 -0.00034 0.00208 -0.00374 -0.00167 1.05328 D51 -3.07118 -0.00040 -0.00545 -0.00479 -0.01017 -3.08135 D52 -0.99381 0.00032 0.00009 0.00275 0.00285 -0.99096 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09643 -0.00033 0.00180 -0.00714 -0.00534 -2.10176 D55 2.11205 -0.00036 0.00002 -0.00765 -0.00763 2.10442 D56 -2.11205 0.00036 -0.00002 0.00765 0.00763 -2.10442 D57 2.07471 0.00003 0.00177 0.00051 0.00229 2.07700 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09642 0.00033 -0.00180 0.00715 0.00534 2.10176 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07472 -0.00003 -0.00177 -0.00050 -0.00229 -2.07700 D62 1.77997 0.00102 0.00309 -0.00101 0.00212 1.78209 D63 -2.37439 -0.00137 -0.00478 -0.02218 -0.02705 -2.40144 D64 -0.32079 -0.00025 0.00012 -0.01208 -0.01201 -0.33280 D65 -1.77999 -0.00102 -0.00309 0.00102 -0.00211 -1.78210 D66 2.37437 0.00137 0.00478 0.02219 0.02706 2.40143 D67 0.32078 0.00025 -0.00011 0.01208 0.01201 0.33279 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 2.12889 0.00007 -0.00809 0.00233 -0.00572 2.12318 D70 -2.14126 0.00048 -0.00429 0.00900 0.00472 -2.13654 D71 -2.12892 -0.00007 0.00809 -0.00231 0.00573 -2.12319 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 2.01301 0.00040 0.00380 0.00668 0.01045 2.02346 D74 2.14123 -0.00048 0.00429 -0.00898 -0.00471 2.13652 D75 -2.01305 -0.00040 -0.00379 -0.00666 -0.01043 -2.02348 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 1.89906 -0.00016 0.00192 -0.01016 -0.00821 1.89085 D78 -0.19274 0.00002 0.00033 -0.00656 -0.00622 -0.19896 D79 -2.27554 0.00018 0.00207 -0.00568 -0.00349 -2.27903 D80 -1.89903 0.00016 -0.00192 0.01015 0.00820 -1.89083 D81 0.19277 -0.00002 -0.00034 0.00655 0.00621 0.19898 D82 2.27557 -0.00018 -0.00207 0.00567 0.00348 2.27905 Item Value Threshold Converged? Maximum Force 0.005079 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.058813 0.001800 NO RMS Displacement 0.008849 0.001200 NO Predicted change in Energy=-3.404701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027072 -0.668728 -0.674856 2 1 0 2.826320 -1.277542 -1.090968 3 6 0 2.026844 0.670151 -0.674125 4 1 0 2.825884 1.279692 -1.089572 5 6 0 0.813044 1.295135 -0.016085 6 1 0 0.837837 2.387699 -0.040794 7 6 0 0.813486 -1.294843 -0.017499 8 1 0 0.838651 -2.387371 -0.043399 9 6 0 0.735971 -0.778069 1.445656 10 6 0 0.735705 0.776738 1.446505 11 1 0 -0.167148 -1.177903 1.916506 12 1 0 1.588280 -1.170374 2.008496 13 1 0 1.587879 1.168721 2.009774 14 1 0 -0.167550 1.175750 1.917789 15 6 0 -2.264007 -0.000580 0.366087 16 6 0 -0.421010 -0.775636 -0.797376 17 6 0 -0.421272 0.776359 -0.796533 18 1 0 -2.125106 -0.001144 1.458312 19 1 0 -0.409546 -1.183306 -1.811697 20 1 0 -0.409936 1.185134 -1.810410 21 1 0 -3.334665 -0.000637 0.133939 22 8 0 -1.669760 1.146546 -0.206420 23 8 0 -1.669366 -1.146887 -0.207651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087475 0.000000 3 C 1.338879 2.146259 0.000000 4 H 2.146260 2.557235 1.087475 0.000000 5 C 2.400957 3.439087 1.515563 2.281258 0.000000 6 H 3.340368 4.300108 2.182846 2.505983 1.093125 7 C 1.515563 2.281258 2.400958 3.439087 2.589978 8 H 2.182846 2.505982 3.340368 4.300107 3.682696 9 C 2.485049 3.324679 2.873528 3.876790 2.537874 10 C 2.873529 3.876790 2.485049 3.324680 1.553668 11 H 3.433513 4.244487 3.865264 4.902501 3.288100 12 H 2.764880 3.339297 3.282731 4.139144 3.283086 13 H 3.282734 4.139147 2.764882 3.339299 2.172661 14 H 3.865264 4.902501 3.433513 4.244488 2.171563 15 C 4.465797 5.446565 4.465795 5.446562 3.360532 16 C 2.453476 3.298978 2.845607 3.853839 2.534048 17 C 2.845604 3.853836 2.453474 3.298976 1.549762 18 H 4.715576 5.713549 4.715571 5.713542 3.533683 19 H 2.737573 3.316498 3.265788 4.129871 3.295697 20 H 3.265776 4.129858 2.737563 3.316486 2.174255 21 H 5.463397 6.410040 5.463396 6.410038 4.347991 22 O 4.145023 5.183953 3.756405 4.583504 2.494519 23 O 3.756404 4.583504 4.145020 5.183951 3.487482 6 7 8 9 10 6 H 0.000000 7 C 3.682696 0.000000 8 H 4.775071 1.093125 0.000000 9 C 3.498857 1.553669 2.194922 0.000000 10 C 2.194922 2.537874 3.498857 1.554807 0.000000 11 H 4.189813 2.171564 2.513100 1.094162 2.203785 12 H 4.174043 2.172661 2.500660 1.094131 2.198628 13 H 2.500660 3.283088 4.174045 2.198628 1.094131 14 H 2.513100 3.288100 4.189813 2.203785 1.094162 15 C 3.935843 3.360538 3.935853 3.281742 3.281737 16 C 3.487664 1.549762 2.180118 2.523847 2.963588 17 C 2.180118 2.534047 3.487664 2.963590 2.523849 18 H 4.090589 3.533694 4.090608 2.964716 2.964706 19 H 4.176618 2.174257 2.476822 3.476605 3.971052 20 H 2.476821 3.295691 4.176612 3.971050 3.476604 21 H 4.810868 4.347994 4.810874 4.346847 4.346844 22 O 2.802844 3.487489 4.336735 3.495861 2.941969 23 O 4.336728 2.494514 2.802843 2.941956 3.495845 11 12 13 14 15 11 H 0.000000 12 H 1.757853 0.000000 13 H 2.931802 2.339095 0.000000 14 H 2.353654 2.931803 1.757852 0.000000 15 C 2.861242 4.348108 4.348102 2.861234 0.000000 16 C 2.755252 3.473612 3.961849 3.353247 2.313222 17 C 3.353251 3.961850 3.473614 2.755255 2.313221 18 H 2.329873 3.931799 3.931788 2.329855 1.101021 19 H 3.736078 4.311073 4.911759 4.419590 3.095257 20 H 4.419592 4.911755 4.311072 3.736082 3.095261 21 H 3.820558 5.396076 5.396072 3.820552 1.095537 22 O 3.488226 4.570427 3.940079 2.601875 1.413079 23 O 2.601858 3.940066 4.570411 3.488207 1.413080 16 17 18 19 20 16 C 0.000000 17 C 1.551995 0.000000 18 H 2.931196 2.931192 0.000000 19 H 1.093240 2.207030 3.877320 0.000000 20 H 2.207030 1.093240 3.877320 2.368440 0.000000 21 H 3.155528 3.155528 1.793598 3.706822 3.706830 22 O 2.367148 1.429683 2.072647 3.097300 2.039958 23 O 1.429684 2.367149 2.072646 2.039960 3.097309 21 22 23 21 H 0.000000 22 O 2.050313 0.000000 23 O 2.050315 2.293434 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020083 -0.669429 -0.666083 2 1 0 2.825737 -1.278601 -1.069114 3 6 0 2.020080 0.669450 -0.666070 4 1 0 2.825731 1.278633 -1.069089 5 6 0 0.796085 1.294990 -0.027740 6 1 0 0.821460 2.387537 -0.052634 7 6 0 0.796092 -1.294988 -0.027765 8 1 0 0.821473 -2.387534 -0.052680 9 6 0 0.695422 -0.777417 1.433698 10 6 0 0.695417 0.777390 1.433712 11 1 0 -0.215137 -1.176847 1.890346 12 1 0 1.538608 -1.169563 2.010223 13 1 0 1.538599 1.169532 2.010246 14 1 0 -0.215145 1.176807 1.890367 15 6 0 -2.286881 -0.000002 0.306166 16 6 0 -0.425760 -0.775992 -0.827442 17 6 0 -0.425761 0.776003 -0.827431 18 1 0 -2.165358 -0.000004 1.400461 19 1 0 -0.398247 -1.184208 -1.841236 20 1 0 -0.398240 1.184233 -1.841218 21 1 0 -3.353713 -0.000004 0.057030 22 8 0 -1.683406 1.146717 -0.257435 23 8 0 -1.683398 -1.146717 -0.257437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115947 1.1829844 1.0837002 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 677.1174869471 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo product opt b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000694 0.000001 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850712 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000026368 -0.001060565 0.000231902 2 1 -0.000181837 0.000434538 0.000045948 3 6 0.000025961 0.001060312 0.000233153 4 1 -0.000181686 -0.000434628 0.000045487 5 6 0.001100414 -0.000592539 -0.000433171 6 1 -0.000146633 0.000595481 0.000174177 7 6 0.001100269 0.000593450 -0.000432460 8 1 -0.000146467 -0.000595708 0.000173551 9 6 0.000135131 0.000257108 -0.000114621 10 6 0.000135036 -0.000256874 -0.000114754 11 1 -0.000328614 -0.000112170 0.000197412 12 1 0.000314019 0.000006566 0.000051697 13 1 0.000314101 -0.000006560 0.000051646 14 1 -0.000328638 0.000111775 0.000197490 15 6 -0.000245022 0.000000098 -0.000590527 16 6 -0.000799958 -0.001280359 0.000996198 17 6 -0.000800407 0.001278973 0.000997256 18 1 0.000046357 -0.000000379 0.000847671 19 1 -0.000139333 -0.000278505 -0.000613213 20 1 -0.000139518 0.000279053 -0.000613050 21 1 -0.000855249 -0.000000246 0.000019947 22 8 0.000548250 -0.001236022 -0.000676328 23 8 0.000547455 0.001237200 -0.000675411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280359 RMS 0.000561544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845686 RMS 0.000280166 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= -3.49D-04 DEPred=-3.40D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5462D-01 Trust test= 1.03D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01275 0.01609 Eigenvalues --- 0.01831 0.01969 0.02798 0.03131 0.03616 Eigenvalues --- 0.04182 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05544 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08451 0.08766 0.08868 0.10193 0.10268 Eigenvalues --- 0.11829 0.12032 0.12237 0.14974 0.15985 Eigenvalues --- 0.16309 0.19024 0.20751 0.23680 0.24185 Eigenvalues --- 0.25476 0.25786 0.27271 0.27767 0.27804 Eigenvalues --- 0.30067 0.32583 0.32905 0.32936 0.32939 Eigenvalues --- 0.33106 0.33159 0.33251 0.33287 0.33671 Eigenvalues --- 0.34268 0.35729 0.36089 0.36216 0.36761 Eigenvalues --- 0.38158 0.39301 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.60890006D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03271 -0.03271 Iteration 1 RMS(Cart)= 0.00475091 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R2 2.53011 0.00052 0.00014 0.00124 0.00138 2.53150 R3 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R4 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R5 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R6 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R7 2.93601 0.00016 0.00015 0.00070 0.00084 2.93685 R8 2.92863 0.00081 -0.00002 0.00291 0.00288 2.93151 R9 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R10 2.93601 0.00016 0.00015 0.00070 0.00084 2.93685 R11 2.92863 0.00081 -0.00002 0.00291 0.00288 2.93151 R12 2.93816 -0.00005 0.00009 -0.00017 -0.00008 2.93808 R13 2.06767 0.00040 -0.00007 0.00098 0.00090 2.06857 R14 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 R15 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 R16 2.06767 0.00040 -0.00007 0.00098 0.00090 2.06857 R17 2.08063 0.00085 0.00023 0.00285 0.00308 2.08371 R18 2.07026 0.00083 0.00014 0.00261 0.00275 2.07301 R19 2.67033 -0.00014 -0.00050 -0.00130 -0.00180 2.66853 R20 2.67033 -0.00014 -0.00050 -0.00130 -0.00180 2.66853 R21 2.93285 0.00083 0.00016 0.00309 0.00324 2.93609 R22 2.06592 0.00067 -0.00002 0.00185 0.00183 2.06776 R23 2.70171 -0.00043 -0.00048 -0.00190 -0.00238 2.69933 R24 2.06592 0.00067 -0.00002 0.00185 0.00183 2.06776 R25 2.70171 -0.00043 -0.00048 -0.00190 -0.00238 2.69933 A1 2.16539 -0.00029 -0.00036 -0.00257 -0.00292 2.16247 A2 2.12140 0.00024 0.00028 0.00222 0.00250 2.12390 A3 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A4 2.16540 -0.00029 -0.00036 -0.00257 -0.00292 2.16247 A5 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A6 2.12140 0.00024 0.00028 0.00222 0.00250 2.12390 A7 1.96512 0.00014 0.00010 0.00198 0.00208 1.96721 A8 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A9 1.85582 0.00006 -0.00016 0.00015 -0.00001 1.85581 A10 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A11 1.91905 -0.00010 0.00004 -0.00033 -0.00029 1.91876 A12 1.89941 0.00021 -0.00002 0.00134 0.00132 1.90073 A13 1.96512 0.00014 0.00010 0.00198 0.00209 1.96721 A14 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A15 1.85582 0.00006 -0.00016 0.00015 -0.00001 1.85581 A16 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A17 1.91905 -0.00010 0.00004 -0.00033 -0.00029 1.91876 A18 1.89941 0.00021 -0.00002 0.00134 0.00132 1.90073 A19 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A20 1.90169 0.00003 -0.00015 0.00083 0.00068 1.90237 A21 1.90321 -0.00006 0.00015 -0.00101 -0.00086 1.90234 A22 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94467 A23 1.93736 -0.00005 -0.00006 -0.00149 -0.00155 1.93580 A24 1.86563 0.00006 0.00016 0.00101 0.00117 1.86680 A25 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A26 1.90321 -0.00006 0.00015 -0.00102 -0.00086 1.90235 A27 1.90169 0.00003 -0.00015 0.00083 0.00068 1.90237 A28 1.93736 -0.00005 -0.00006 -0.00149 -0.00155 1.93580 A29 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94467 A30 1.86563 0.00006 0.00016 0.00101 0.00117 1.86680 A31 1.91081 -0.00014 -0.00099 -0.00274 -0.00373 1.90708 A32 1.92759 0.00015 0.00020 0.00037 0.00057 1.92816 A33 1.92759 0.00015 0.00020 0.00037 0.00057 1.92816 A34 1.90199 0.00032 0.00023 0.00253 0.00276 1.90475 A35 1.90199 0.00032 0.00023 0.00253 0.00276 1.90476 A36 1.89344 -0.00080 0.00016 -0.00299 -0.00283 1.89061 A37 1.91228 -0.00015 0.00004 -0.00051 -0.00046 1.91182 A38 1.91093 -0.00011 -0.00006 -0.00092 -0.00098 1.90995 A39 1.98337 0.00070 -0.00010 0.00577 0.00567 1.98904 A40 1.95347 0.00016 -0.00021 -0.00115 -0.00137 1.95211 A41 1.83310 -0.00040 -0.00009 -0.00170 -0.00179 1.83130 A42 1.87029 -0.00019 0.00042 -0.00149 -0.00107 1.86921 A43 1.91228 -0.00015 0.00004 -0.00051 -0.00046 1.91182 A44 1.91093 -0.00011 -0.00006 -0.00092 -0.00098 1.90995 A45 1.98338 0.00070 -0.00010 0.00577 0.00567 1.98905 A46 1.95347 0.00016 -0.00021 -0.00115 -0.00137 1.95211 A47 1.83310 -0.00040 -0.00009 -0.00170 -0.00179 1.83130 A48 1.87028 -0.00019 0.00042 -0.00149 -0.00107 1.86921 A49 1.90103 0.00082 -0.00006 0.00361 0.00355 1.90458 A50 1.90103 0.00082 -0.00006 0.00361 0.00355 1.90458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12473 0.00002 0.00019 -0.00128 -0.00109 -3.12582 D3 3.12473 -0.00002 -0.00019 0.00128 0.00109 3.12582 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02664 0.00007 -0.00017 0.00236 0.00219 -0.02445 D6 2.11669 -0.00006 -0.00008 0.00068 0.00060 2.11729 D7 -2.12924 0.00008 -0.00018 0.00150 0.00133 -2.12791 D8 3.13134 0.00010 0.00002 0.00116 0.00118 3.13252 D9 -1.00851 -0.00003 0.00011 -0.00052 -0.00041 -1.00892 D10 1.02874 0.00011 0.00001 0.00031 0.00032 1.02906 D11 -3.13134 -0.00010 -0.00002 -0.00116 -0.00118 -3.13252 D12 1.00851 0.00003 -0.00011 0.00052 0.00041 1.00892 D13 -1.02874 -0.00011 -0.00001 -0.00031 -0.00032 -1.02906 D14 0.02664 -0.00007 0.00017 -0.00236 -0.00219 0.02445 D15 -2.11669 0.00006 0.00008 -0.00068 -0.00060 -2.11729 D16 2.12924 -0.00008 0.00018 -0.00150 -0.00133 2.12791 D17 -0.95670 -0.00004 0.00013 -0.00041 -0.00028 -0.95698 D18 1.16576 -0.00009 0.00017 -0.00266 -0.00249 1.16327 D19 -3.08698 -0.00003 0.00037 -0.00155 -0.00119 -3.08817 D20 -3.11848 -0.00002 -0.00002 -0.00084 -0.00086 -3.11934 D21 -0.99602 -0.00006 0.00003 -0.00310 -0.00307 -0.99909 D22 1.03442 -0.00001 0.00022 -0.00199 -0.00177 1.03265 D23 1.05212 0.00000 -0.00006 -0.00040 -0.00046 1.05167 D24 -3.10860 -0.00005 -0.00002 -0.00265 -0.00267 -3.11127 D25 -1.07816 0.00001 0.00018 -0.00154 -0.00137 -1.07952 D26 0.97570 -0.00001 -0.00002 -0.00024 -0.00025 0.97544 D27 -1.17285 -0.00005 0.00026 0.00213 0.00239 -1.17046 D28 3.01995 -0.00018 -0.00017 0.00088 0.00072 3.02066 D29 3.10778 0.00013 0.00003 0.00207 0.00210 3.10988 D30 0.95923 0.00010 0.00031 0.00443 0.00474 0.96398 D31 -1.13115 -0.00004 -0.00012 0.00319 0.00307 -1.12808 D32 -1.05327 0.00015 0.00005 0.00093 0.00099 -1.05229 D33 3.08136 0.00011 0.00033 0.00330 0.00363 3.08499 D34 0.99098 -0.00002 -0.00009 0.00205 0.00196 0.99293 D35 0.95670 0.00004 -0.00013 0.00041 0.00028 0.95698 D36 3.08698 0.00003 -0.00037 0.00155 0.00119 3.08817 D37 -1.16576 0.00009 -0.00017 0.00266 0.00249 -1.16327 D38 3.11848 0.00002 0.00002 0.00084 0.00086 3.11934 D39 -1.03442 0.00001 -0.00022 0.00199 0.00177 -1.03266 D40 0.99602 0.00006 -0.00003 0.00309 0.00307 0.99909 D41 -1.05213 0.00000 0.00006 0.00040 0.00046 -1.05167 D42 1.07815 -0.00001 -0.00018 0.00154 0.00137 1.07952 D43 3.10860 0.00005 0.00002 0.00265 0.00267 3.11127 D44 -0.97569 0.00001 0.00002 0.00023 0.00025 -0.97544 D45 1.17286 0.00005 -0.00026 -0.00213 -0.00240 1.17047 D46 -3.01994 0.00018 0.00016 -0.00089 -0.00072 -3.02066 D47 -3.10778 -0.00013 -0.00003 -0.00207 -0.00210 -3.10988 D48 -0.95923 -0.00010 -0.00031 -0.00444 -0.00475 -0.96397 D49 1.13116 0.00004 0.00011 -0.00319 -0.00308 1.12809 D50 1.05328 -0.00015 -0.00005 -0.00094 -0.00099 1.05229 D51 -3.08135 -0.00011 -0.00033 -0.00330 -0.00364 -3.08499 D52 -0.99096 0.00002 0.00009 -0.00206 -0.00196 -0.99293 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10176 0.00005 -0.00017 0.00198 0.00181 -2.09995 D55 2.10442 0.00005 -0.00025 0.00148 0.00123 2.10565 D56 -2.10442 -0.00005 0.00025 -0.00148 -0.00123 -2.10565 D57 2.07700 0.00000 0.00007 0.00050 0.00058 2.07758 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10176 -0.00005 0.00017 -0.00198 -0.00181 2.09995 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07700 0.00000 -0.00007 -0.00050 -0.00058 -2.07758 D62 1.78209 -0.00009 0.00007 0.00102 0.00109 1.78319 D63 -2.40144 0.00003 -0.00088 -0.00053 -0.00141 -2.40285 D64 -0.33280 0.00015 -0.00039 0.00224 0.00184 -0.33096 D65 -1.78210 0.00009 -0.00007 -0.00102 -0.00109 -1.78319 D66 2.40143 -0.00003 0.00089 0.00053 0.00142 2.40285 D67 0.33279 -0.00015 0.00039 -0.00224 -0.00184 0.33095 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12318 -0.00013 -0.00019 -0.00228 -0.00246 2.12071 D70 -2.13654 -0.00051 0.00015 -0.00560 -0.00544 -2.14198 D71 -2.12319 0.00013 0.00019 0.00229 0.00247 -2.12072 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 2.02346 -0.00038 0.00034 -0.00331 -0.00297 2.02049 D74 2.13652 0.00051 -0.00015 0.00561 0.00545 2.14197 D75 -2.02348 0.00038 -0.00034 0.00332 0.00298 -2.02050 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 1.89085 -0.00006 -0.00027 0.00246 0.00220 1.89304 D78 -0.19896 0.00000 -0.00020 0.00097 0.00077 -0.19819 D79 -2.27903 0.00010 -0.00011 0.00387 0.00375 -2.27528 D80 -1.89083 0.00006 0.00027 -0.00247 -0.00221 -1.89303 D81 0.19898 0.00000 0.00020 -0.00098 -0.00078 0.19820 D82 2.27905 -0.00010 0.00011 -0.00388 -0.00376 2.27529 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.027293 0.001800 NO RMS Displacement 0.004748 0.001200 NO Predicted change in Energy=-3.083174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026437 -0.669094 -0.674442 2 1 0 2.825906 -1.275013 -1.093130 3 6 0 2.026209 0.670516 -0.673711 4 1 0 2.825472 1.277162 -1.091739 5 6 0 0.814063 1.295827 -0.014483 6 1 0 0.837838 2.389271 -0.037329 7 6 0 0.814503 -1.295536 -0.015896 8 1 0 0.838650 -2.388946 -0.039933 9 6 0 0.741128 -0.778047 1.447694 10 6 0 0.740864 0.776718 1.448541 11 1 0 -0.160394 -1.178251 1.922384 12 1 0 1.596788 -1.168872 2.007059 13 1 0 1.596391 1.167224 2.008333 14 1 0 -0.160794 1.176099 1.923668 15 6 0 -2.271855 -0.000580 0.359756 16 6 0 -0.422404 -0.776495 -0.795095 17 6 0 -0.422667 0.777216 -0.794250 18 1 0 -2.139549 -0.001151 1.454441 19 1 0 -0.409708 -1.183139 -1.810859 20 1 0 -0.410105 1.184970 -1.809570 21 1 0 -3.343354 -0.000635 0.124640 22 8 0 -1.673100 1.144606 -0.209580 23 8 0 -1.672710 -1.144945 -0.210820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087009 0.000000 3 C 1.339610 2.144879 0.000000 4 H 2.144879 2.552176 1.087009 0.000000 5 C 2.401314 3.438053 1.514891 2.281796 0.000000 6 H 3.342496 4.300478 2.184338 2.509832 1.093941 7 C 1.514891 2.281796 2.401314 3.438053 2.591363 8 H 2.184337 2.509832 3.342496 4.300478 3.684943 9 C 2.483415 3.324013 2.872303 3.875189 2.538550 10 C 2.872303 3.875189 2.483415 3.324013 1.554115 11 H 3.432925 4.245077 3.865086 4.901978 3.289694 12 H 2.761308 3.336640 3.279372 4.134646 3.282383 13 H 3.279373 4.134647 2.761309 3.336641 2.172639 14 H 3.865086 4.901979 3.432925 4.245077 2.172812 15 C 4.471218 5.451809 4.471217 5.451808 3.368029 16 C 2.454163 3.299828 2.846802 3.854116 2.536282 17 C 2.846801 3.854115 2.454162 3.299827 1.551288 18 H 4.725858 5.724385 4.725856 5.724383 3.544534 19 H 2.736876 3.315535 3.265400 4.127543 3.296946 20 H 3.265395 4.127538 2.736872 3.315530 2.175595 21 H 5.469920 6.416133 5.469919 6.416133 4.357096 22 O 4.146345 5.184233 3.758334 4.586167 2.499383 23 O 3.758333 4.586167 4.146344 5.184232 3.489980 6 7 8 9 10 6 H 0.000000 7 C 3.684943 0.000000 8 H 4.778218 1.093941 0.000000 9 C 3.499507 1.554115 2.194890 0.000000 10 C 2.194890 2.538550 3.499507 1.554765 0.000000 11 H 4.190962 2.172812 2.512879 1.094640 2.204246 12 H 4.173238 2.172639 2.500706 1.094435 2.197697 13 H 2.500706 3.282383 4.173238 2.197697 1.094435 14 H 2.512879 3.289695 4.190962 2.204246 1.094640 15 C 3.941987 3.368031 3.941990 3.296382 3.296381 16 C 3.490630 1.551288 2.181863 2.526640 2.966407 17 C 2.181863 2.536282 3.490630 2.966407 2.526641 18 H 4.099309 3.544538 4.099316 2.983608 2.983605 19 H 4.178983 2.175596 2.479626 3.479467 3.973480 20 H 2.479625 3.296944 4.178981 3.973480 3.479467 21 H 4.818739 4.357097 4.818742 4.363236 4.363236 22 O 2.807788 3.489982 4.338624 3.503091 2.951598 23 O 4.338621 2.499380 2.807787 2.951592 3.503085 11 12 13 14 15 11 H 0.000000 12 H 1.759246 0.000000 13 H 2.931712 2.336097 0.000000 14 H 2.354351 2.931713 1.759245 0.000000 15 C 2.878713 4.364048 4.364047 2.878711 0.000000 16 C 2.759484 3.476085 3.963936 3.357490 2.314345 17 C 3.357490 3.963936 3.476086 2.759486 2.314345 18 H 2.349807 3.953375 3.953372 2.349801 1.102652 19 H 3.741562 4.313088 4.912725 4.424325 3.094771 20 H 4.424325 4.912723 4.313087 3.741564 3.094772 21 H 3.840560 5.414174 5.414173 3.840559 1.096990 22 O 3.497030 4.577974 3.950851 2.615112 1.412127 23 O 2.615104 3.950845 4.577968 3.497024 1.412127 16 17 18 19 20 16 C 0.000000 17 C 1.553712 0.000000 18 H 2.934307 2.934306 0.000000 19 H 1.094211 2.208315 3.879643 0.000000 20 H 2.208315 1.094210 3.879643 2.368109 0.000000 21 H 3.159085 3.159085 1.793744 3.708200 3.708204 22 O 2.365945 1.428424 2.073476 3.094939 2.038812 23 O 1.428424 2.365946 2.073475 2.038813 3.094944 21 22 23 21 H 0.000000 22 O 2.052566 0.000000 23 O 2.052567 2.289552 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017751 -0.669801 -0.672249 2 1 0 2.822308 -1.276082 -1.080537 3 6 0 2.017750 0.669809 -0.672244 4 1 0 2.822306 1.276094 -1.080527 5 6 0 0.797530 1.295682 -0.028628 6 1 0 0.821782 2.389110 -0.051762 7 6 0 0.797532 -1.295681 -0.028638 8 1 0 0.821786 -2.389109 -0.051780 9 6 0 0.705873 -0.777388 1.433636 10 6 0 0.705872 0.777377 1.433642 11 1 0 -0.201610 -1.177183 1.897183 12 1 0 1.554372 -1.168056 2.003914 13 1 0 1.554370 1.168042 2.003923 14 1 0 -0.201611 1.177168 1.897192 15 6 0 -2.293073 -0.000001 0.307525 16 6 0 -0.429401 -0.776854 -0.823589 17 6 0 -0.429401 0.776858 -0.823584 18 1 0 -2.174525 -0.000002 1.403787 19 1 0 -0.404021 -1.184049 -1.838894 20 1 0 -0.404017 1.184060 -1.838887 21 1 0 -3.361534 -0.000002 0.058972 22 8 0 -1.687014 1.144776 -0.254863 23 8 0 -1.687010 -1.144776 -0.254864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116453 1.1797025 1.0812099 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 676.7337422364 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo product opt b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.001493 0.000001 Ang= 0.17 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) = -500.584876173 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 -0.000081412 0.000003248 0.000007788 2 1 -0.000059804 0.000053591 0.000022804 3 6 -0.000081436 -0.000003270 0.000007823 4 1 -0.000059777 -0.000053629 0.000022758 5 6 0.000160431 -0.000128420 -0.000057360 6 1 -0.000026647 0.000068814 0.000038526 7 6 0.000160440 0.000128584 -0.000057149 8 1 -0.000026645 -0.000068867 0.000038435 9 6 -0.000080133 0.000173561 -0.000137529 10 6 -0.000080166 -0.000173416 -0.000137618 11 1 -0.000132058 -0.000009049 0.000079517 12 1 0.000027945 -0.000070953 0.000016359 13 1 0.000027950 0.000070925 0.000016400 14 1 -0.000132056 0.000008873 0.000079489 15 6 -0.000040514 -0.000000437 0.000591796 16 6 -0.000171796 -0.000355424 0.000059741 17 6 -0.000171902 0.000355240 0.000059995 18 1 0.000146969 0.000000091 0.000008261 19 1 -0.000001800 -0.000108220 -0.000044043 20 1 -0.000001881 0.000108188 -0.000043984 21 1 0.000111696 0.000000118 -0.000263991 22 8 0.000256320 0.000256002 -0.000153739 23 8 0.000256275 -0.000255553 -0.000154277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591796 RMS 0.000143174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328099 RMS 0.000089074 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= -2.55D-05 DEPred=-3.08D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 8.4853D-01 7.5953D-02 Trust test= 8.26D-01 RLast= 2.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01277 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04520 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05724 0.06549 0.06888 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08120 Eigenvalues --- 0.08173 0.08872 0.09503 0.10262 0.10296 Eigenvalues --- 0.11817 0.11997 0.12222 0.14570 0.15987 Eigenvalues --- 0.16330 0.19028 0.21020 0.23982 0.24198 Eigenvalues --- 0.25495 0.25788 0.27743 0.27807 0.28313 Eigenvalues --- 0.30263 0.32511 0.32905 0.32939 0.32941 Eigenvalues --- 0.33055 0.33144 0.33159 0.33287 0.33463 Eigenvalues --- 0.33826 0.35225 0.36081 0.36216 0.36236 Eigenvalues --- 0.38257 0.39303 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81116793D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84499 0.16885 -0.01384 Iteration 1 RMS(Cart)= 0.00207349 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R2 2.53150 0.00002 -0.00015 -0.00001 -0.00017 2.53133 R3 2.86273 -0.00010 0.00011 -0.00053 -0.00042 2.86231 R4 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R5 2.86273 -0.00010 0.00011 -0.00053 -0.00042 2.86231 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R8 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R11 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R12 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R13 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R14 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R15 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R16 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R17 2.08371 0.00003 -0.00038 0.00056 0.00018 2.08390 R18 2.07301 -0.00005 -0.00037 0.00036 -0.00001 2.07301 R19 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R20 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R21 2.93609 0.00033 -0.00044 0.00217 0.00174 2.93783 R22 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R23 2.69933 -0.00031 0.00016 -0.00079 -0.00062 2.69871 R24 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R25 2.69933 -0.00031 0.00016 -0.00079 -0.00062 2.69871 A1 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16222 A2 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A3 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A4 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16222 A5 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A6 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A7 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A8 1.88543 0.00005 0.00026 0.00041 0.00066 1.88610 A9 1.85581 0.00003 -0.00007 0.00048 0.00041 1.85622 A10 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A12 1.90073 -0.00011 -0.00021 -0.00087 -0.00109 1.89964 A13 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A14 1.88543 0.00005 0.00026 0.00041 0.00066 1.88610 A15 1.85581 0.00003 -0.00007 0.00048 0.00041 1.85622 A16 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A17 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A18 1.90073 -0.00011 -0.00021 -0.00087 -0.00109 1.89964 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.90237 0.00002 -0.00017 0.00037 0.00020 1.90258 A21 1.90234 -0.00004 0.00020 -0.00050 -0.00031 1.90204 A22 1.94467 -0.00001 -0.00009 -0.00025 -0.00034 1.94433 A23 1.93580 -0.00001 0.00022 0.00017 0.00038 1.93619 A24 1.86680 0.00000 -0.00011 0.00008 -0.00003 1.86677 A25 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A26 1.90235 -0.00004 0.00020 -0.00050 -0.00031 1.90204 A27 1.90237 0.00002 -0.00017 0.00037 0.00020 1.90258 A28 1.93580 -0.00001 0.00022 0.00017 0.00038 1.93619 A29 1.94467 -0.00001 -0.00009 -0.00025 -0.00034 1.94434 A30 1.86680 0.00000 -0.00011 0.00008 -0.00003 1.86677 A31 1.90708 0.00021 0.00016 0.00148 0.00164 1.90872 A32 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92851 A33 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92851 A34 1.90475 -0.00016 -0.00033 -0.00084 -0.00118 1.90358 A35 1.90476 -0.00016 -0.00033 -0.00084 -0.00118 1.90358 A36 1.89061 0.00017 0.00051 -0.00056 -0.00006 1.89055 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00013 0.00026 0.00038 1.91033 A39 1.98904 -0.00018 -0.00092 -0.00029 -0.00122 1.98782 A40 1.95211 0.00000 0.00012 0.00083 0.00095 1.95306 A41 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83115 A42 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86953 A43 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A44 1.90995 0.00006 0.00013 0.00026 0.00038 1.91033 A45 1.98905 -0.00018 -0.00092 -0.00030 -0.00122 1.98783 A46 1.95211 0.00000 0.00012 0.00083 0.00095 1.95306 A47 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83115 A48 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86953 A49 1.90458 -0.00019 -0.00058 0.00031 -0.00027 1.90431 A50 1.90458 -0.00019 -0.00058 0.00031 -0.00027 1.90431 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12582 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D3 3.12582 -0.00003 -0.00025 0.00053 0.00028 3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02445 0.00001 -0.00041 0.00107 0.00066 -0.02379 D6 2.11729 0.00006 -0.00013 0.00108 0.00096 2.11825 D7 -2.12791 -0.00003 -0.00028 0.00051 0.00023 -2.12768 D8 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13292 D9 -1.00892 0.00009 0.00011 0.00058 0.00069 -1.00824 D10 1.02906 0.00000 -0.00004 0.00001 -0.00004 1.02903 D11 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D12 1.00892 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D13 -1.02906 0.00000 0.00004 -0.00001 0.00004 -1.02903 D14 0.02445 -0.00001 0.00041 -0.00107 -0.00066 0.02379 D15 -2.11729 -0.00006 0.00013 -0.00108 -0.00096 -2.11825 D16 2.12791 0.00003 0.00028 -0.00051 -0.00023 2.12768 D17 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95633 D18 1.16327 0.00006 0.00046 0.00052 0.00098 1.16425 D19 -3.08817 0.00005 0.00034 0.00054 0.00088 -3.08729 D20 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D21 -0.99909 -0.00001 0.00049 -0.00029 0.00019 -0.99889 D22 1.03265 -0.00002 0.00037 -0.00027 0.00010 1.03275 D23 1.05167 0.00008 0.00005 0.00087 0.00092 1.05259 D24 -3.11127 0.00006 0.00041 0.00085 0.00125 -3.11001 D25 -1.07952 0.00005 0.00029 0.00087 0.00116 -1.07837 D26 0.97544 -0.00003 0.00003 -0.00028 -0.00025 0.97519 D27 -1.17046 -0.00006 -0.00026 -0.00126 -0.00152 -1.17198 D28 3.02066 -0.00004 -0.00018 -0.00121 -0.00139 3.01928 D29 3.10988 0.00003 -0.00031 0.00082 0.00051 3.11039 D30 0.96398 0.00000 -0.00060 -0.00015 -0.00076 0.96322 D31 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12871 D32 -1.05229 -0.00005 -0.00013 -0.00058 -0.00071 -1.05299 D33 3.08499 -0.00008 -0.00042 -0.00155 -0.00197 3.08302 D34 0.99293 -0.00006 -0.00034 -0.00150 -0.00184 0.99109 D35 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95633 D36 3.08817 -0.00005 -0.00034 -0.00054 -0.00088 3.08729 D37 -1.16327 -0.00006 -0.00046 -0.00052 -0.00098 -1.16425 D38 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D39 -1.03266 0.00002 -0.00037 0.00027 -0.00010 -1.03275 D40 0.99909 0.00001 -0.00049 0.00029 -0.00019 0.99889 D41 -1.05167 -0.00008 -0.00005 -0.00087 -0.00092 -1.05259 D42 1.07952 -0.00005 -0.00029 -0.00087 -0.00116 1.07837 D43 3.11127 -0.00006 -0.00041 -0.00085 -0.00125 3.11001 D44 -0.97544 0.00003 -0.00003 0.00028 0.00025 -0.97519 D45 1.17047 0.00006 0.00026 0.00126 0.00152 1.17198 D46 -3.02066 0.00004 0.00018 0.00121 0.00139 -3.01927 D47 -3.10988 -0.00003 0.00031 -0.00082 -0.00051 -3.11039 D48 -0.96397 0.00000 0.00060 0.00015 0.00075 -0.96322 D49 1.12809 -0.00001 0.00053 0.00010 0.00062 1.12871 D50 1.05229 0.00005 0.00013 0.00058 0.00071 1.05300 D51 -3.08499 0.00008 0.00042 0.00155 0.00197 -3.08302 D52 -0.99293 0.00006 0.00034 0.00150 0.00184 -0.99109 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09995 0.00003 -0.00035 0.00044 0.00008 -2.09987 D55 2.10565 0.00004 -0.00030 0.00039 0.00009 2.10574 D56 -2.10565 -0.00004 0.00030 -0.00039 -0.00009 -2.10574 D57 2.07758 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09995 -0.00003 0.00035 -0.00044 -0.00008 2.09987 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07758 0.00001 0.00006 -0.00005 0.00001 -2.07757 D62 1.78319 -0.00003 -0.00014 -0.00162 -0.00176 1.78143 D63 -2.40285 0.00011 -0.00016 -0.00010 -0.00026 -2.40311 D64 -0.33096 -0.00008 -0.00045 -0.00192 -0.00237 -0.33333 D65 -1.78319 0.00003 0.00014 0.00162 0.00176 -1.78143 D66 2.40285 -0.00011 0.00015 0.00011 0.00026 2.40311 D67 0.33095 0.00008 0.00045 0.00192 0.00237 0.33333 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12071 0.00007 0.00030 0.00064 0.00094 2.12165 D70 -2.14198 0.00017 0.00091 0.00078 0.00169 -2.14029 D71 -2.12072 -0.00007 -0.00030 -0.00063 -0.00094 -2.12165 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02049 0.00011 0.00060 0.00015 0.00075 2.02124 D74 2.14197 -0.00017 -0.00091 -0.00078 -0.00169 2.14029 D75 -2.02050 -0.00011 -0.00061 -0.00014 -0.00075 -2.02125 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89304 -0.00010 -0.00045 -0.00204 -0.00249 1.89055 D78 -0.19819 -0.00003 -0.00021 -0.00118 -0.00139 -0.19958 D79 -2.27528 -0.00010 -0.00063 -0.00193 -0.00256 -2.27783 D80 -1.89303 0.00010 0.00046 0.00204 0.00249 -1.89054 D81 0.19820 0.00003 0.00021 0.00118 0.00138 0.19958 D82 2.27529 0.00010 0.00063 0.00192 0.00255 2.27784 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012810 0.001800 NO RMS Displacement 0.002074 0.001200 NO Predicted change in Energy=-3.861562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026793 -0.669050 -0.674241 2 1 0 2.826480 -1.274674 -1.092609 3 6 0 2.026566 0.670471 -0.673511 4 1 0 2.826047 1.276822 -1.091219 5 6 0 0.814198 1.295859 -0.015274 6 1 0 0.837850 2.389448 -0.037577 7 6 0 0.814638 -1.295567 -0.016686 8 1 0 0.838661 -2.389123 -0.040181 9 6 0 0.738752 -0.777969 1.446683 10 6 0 0.738488 0.776641 1.447530 11 1 0 -0.163850 -1.177911 1.920068 12 1 0 1.593438 -1.169220 2.007412 13 1 0 1.593041 1.167571 2.008685 14 1 0 -0.164250 1.175761 1.921351 15 6 0 -2.268433 -0.000581 0.362594 16 6 0 -0.422049 -0.776954 -0.796242 17 6 0 -0.422312 0.777677 -0.795396 18 1 0 -2.132771 -0.001153 1.456968 19 1 0 -0.410016 -1.184625 -1.811773 20 1 0 -0.410415 1.186457 -1.810483 21 1 0 -3.340260 -0.000636 0.128996 22 8 0 -1.671689 1.144766 -0.209085 23 8 0 -1.671300 -1.145105 -0.210328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.339522 2.144550 0.000000 4 H 2.144551 2.551497 1.086881 0.000000 5 C 2.401145 3.437670 1.514669 2.281569 0.000000 6 H 3.342655 4.300411 2.184568 2.510184 1.094072 7 C 1.514669 2.281569 2.401145 3.437670 2.591427 8 H 2.184568 2.510184 3.342655 4.300411 3.685147 9 C 2.483794 3.324655 2.872572 3.875553 2.538459 10 C 2.872572 3.875553 2.483794 3.324655 1.554064 11 H 3.433409 4.245900 3.865371 4.902352 3.289630 12 H 2.762106 3.337910 3.280154 4.135693 3.282543 13 H 3.280155 4.135694 2.762106 3.337910 2.172433 14 H 3.865372 4.902352 3.433410 4.245900 2.173085 15 C 4.468875 5.449685 4.468875 5.449684 3.365435 16 C 2.454253 3.299773 2.847072 3.854236 2.536686 17 C 2.847072 3.854236 2.454252 3.299772 1.551149 18 H 4.721240 5.719822 4.721239 5.719821 3.540390 19 H 2.738218 3.316657 3.267102 4.129168 3.298320 20 H 3.267099 4.129165 2.738215 3.316654 2.175872 21 H 5.467836 6.414373 5.467836 6.414372 4.354450 22 O 4.145488 5.183419 3.757358 4.585328 2.498005 23 O 3.757357 4.585328 4.145487 5.183418 3.489133 6 7 8 9 10 6 H 0.000000 7 C 3.685147 0.000000 8 H 4.778572 1.094072 0.000000 9 C 3.499340 1.554064 2.194667 0.000000 10 C 2.194667 2.538459 3.499340 1.554610 0.000000 11 H 4.190684 2.173085 2.512895 1.094869 2.204037 12 H 4.173369 2.172433 2.500098 1.094524 2.197904 13 H 2.500098 3.282543 4.173369 2.197904 1.094524 14 H 2.512895 3.289631 4.190684 2.204037 1.094869 15 C 3.939717 3.365437 3.939719 3.289793 3.289792 16 C 3.491278 1.551149 2.181767 2.525504 2.965639 17 C 2.181767 2.536685 3.491278 2.965640 2.525505 18 H 4.095513 3.540393 4.095517 2.974759 2.974757 19 H 4.180782 2.175873 2.479626 3.478875 3.973498 20 H 2.479626 3.298318 4.180781 3.973497 3.478875 21 H 4.816311 4.354451 4.816313 4.356476 4.356475 22 O 2.806499 3.489135 4.338059 3.499814 2.947684 23 O 4.338057 2.498003 2.806498 2.947681 3.499811 11 12 13 14 15 11 H 0.000000 12 H 1.759479 0.000000 13 H 2.931860 2.336791 0.000000 14 H 2.353672 2.931861 1.759479 0.000000 15 C 2.870731 4.357199 4.357198 2.870730 0.000000 16 C 2.757857 3.475131 3.963506 3.356317 2.314041 17 C 3.356318 3.963507 3.475132 2.757858 2.314041 18 H 2.340058 3.943602 3.943600 2.340054 1.102750 19 H 3.739958 4.312800 4.913346 4.423578 3.095730 20 H 4.423578 4.913345 4.312799 3.739959 3.095731 21 H 3.831905 5.406978 5.406977 3.831904 1.096988 22 O 3.493093 4.574761 3.946833 2.609998 1.412353 23 O 2.609994 3.946829 4.574758 3.493089 1.412353 16 17 18 19 20 16 C 0.000000 17 C 1.554631 0.000000 18 H 2.933494 2.933493 0.000000 19 H 1.094369 2.209933 3.879840 0.000000 20 H 2.209933 1.094369 3.879840 2.371083 0.000000 21 H 3.158273 3.158273 1.794865 3.708739 3.708741 22 O 2.366297 1.428095 2.073996 3.096206 2.038878 23 O 1.428096 2.366297 2.073995 2.038879 3.096208 21 22 23 21 H 0.000000 22 O 2.051920 0.000000 23 O 2.051921 2.289871 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018651 -0.669758 -0.669530 2 1 0 2.823915 -1.275744 -1.076522 3 6 0 2.018650 0.669763 -0.669526 4 1 0 2.823913 1.275752 -1.076515 5 6 0 0.797446 1.295714 -0.028380 6 1 0 0.821596 2.389286 -0.050946 7 6 0 0.797447 -1.295713 -0.028387 8 1 0 0.821599 -2.389285 -0.050958 9 6 0 0.701514 -0.777308 1.433519 10 6 0 0.701513 0.777302 1.433523 11 1 0 -0.207590 -1.176841 1.894650 12 1 0 1.548330 -1.168400 2.006173 13 1 0 1.548329 1.168391 2.006179 14 1 0 -0.207592 1.176831 1.894655 15 6 0 -2.290324 -0.000001 0.307714 16 6 0 -0.428299 -0.777314 -0.825174 17 6 0 -0.428299 0.777317 -0.825171 18 1 0 -2.169741 -0.000001 1.403851 19 1 0 -0.402358 -1.185538 -1.840223 20 1 0 -0.402356 1.185545 -1.840219 21 1 0 -3.358834 -0.000001 0.059382 22 8 0 -1.685564 1.144935 -0.256315 23 8 0 -1.685562 -1.144936 -0.256315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115165 1.1809903 1.0821731 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 676.8656535111 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo product opt b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000583 0.000000 Ang= 0.07 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) = -500.584879971 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 -0.000068088 -0.000046053 0.000039179 2 1 -0.000000879 -0.000009035 -0.000004503 3 6 -0.000068115 0.000046001 0.000039240 4 1 -0.000000878 0.000009041 -0.000004490 5 6 0.000070250 -0.000032966 -0.000027478 6 1 -0.000000001 -0.000012986 0.000003774 7 6 0.000070262 0.000033048 -0.000027383 8 1 -0.000000014 0.000012979 0.000003773 9 6 0.000003684 0.000059528 0.000021753 10 6 0.000003679 -0.000059549 0.000021755 11 1 0.000043279 -0.000008974 -0.000010443 12 1 -0.000009942 -0.000010709 0.000020527 13 1 -0.000009939 0.000010675 0.000020524 14 1 0.000043281 0.000008988 -0.000010458 15 6 -0.000227540 -0.000000237 0.000213881 16 6 -0.000050414 -0.000087073 -0.000018500 17 6 -0.000050421 0.000087044 -0.000018466 18 1 0.000058403 0.000000107 -0.000118161 19 1 -0.000019276 0.000013603 0.000027798 20 1 -0.000019299 -0.000013679 0.000027762 21 1 0.000094884 0.000000009 -0.000027132 22 8 0.000068567 0.000088721 -0.000086368 23 8 0.000068517 -0.000088483 -0.000086584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227540 RMS 0.000058041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110863 RMS 0.000024814 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= -3.80D-06 DEPred=-3.86D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2943D-02 Trust test= 9.83D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01250 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05032 Eigenvalues --- 0.05185 0.05195 0.05828 0.06550 0.06909 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08774 0.08875 0.09290 0.10261 0.10340 Eigenvalues --- 0.11813 0.11994 0.12222 0.14561 0.15988 Eigenvalues --- 0.16320 0.19028 0.20634 0.23370 0.24195 Eigenvalues --- 0.25468 0.25787 0.27739 0.27807 0.28778 Eigenvalues --- 0.29795 0.32377 0.32905 0.32934 0.32939 Eigenvalues --- 0.33150 0.33159 0.33287 0.33348 0.33782 Eigenvalues --- 0.34666 0.35330 0.36077 0.36216 0.36714 Eigenvalues --- 0.37071 0.39300 0.51074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.01802455D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01371 -0.01353 -0.00833 0.00815 Iteration 1 RMS(Cart)= 0.00022166 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R4 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R5 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R13 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R14 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R15 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R16 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R17 2.08390 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R18 2.07301 -0.00009 -0.00003 -0.00023 -0.00026 2.07275 R19 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R20 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R21 2.93783 0.00007 -0.00002 0.00034 0.00033 2.93816 R22 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R23 2.69871 -0.00005 0.00011 -0.00028 -0.00016 2.69855 R24 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R25 2.69871 -0.00005 0.00011 -0.00028 -0.00016 2.69855 A1 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A2 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A3 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A4 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A5 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A6 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A7 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A8 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A9 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A12 1.89964 0.00004 -0.00001 0.00025 0.00025 1.89989 A13 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A14 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A15 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A17 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A18 1.89964 0.00004 -0.00001 0.00026 0.00025 1.89989 A19 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A20 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A21 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A22 1.94433 0.00002 0.00003 0.00010 0.00013 1.94446 A23 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A24 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A26 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A27 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A28 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A29 1.94434 0.00002 0.00003 0.00010 0.00013 1.94446 A30 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A31 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A32 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A33 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A34 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A35 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A36 1.89055 0.00000 -0.00004 0.00002 -0.00002 1.89053 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A39 1.98782 0.00001 0.00001 0.00011 0.00012 1.98795 A40 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A41 1.83115 0.00002 0.00002 0.00002 0.00004 1.83119 A42 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A43 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A44 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A45 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A46 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A47 1.83115 0.00002 0.00002 0.00002 0.00004 1.83119 A48 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A49 1.90431 -0.00002 0.00001 -0.00014 -0.00012 1.90419 A50 1.90431 -0.00002 0.00001 -0.00014 -0.00012 1.90419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D3 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02356 D6 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D7 -2.12768 0.00002 0.00005 0.00028 0.00033 -2.12735 D8 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D9 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D10 1.02903 0.00002 0.00000 0.00020 0.00020 1.02922 D11 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D12 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D13 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D14 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D15 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D16 2.12768 -0.00002 -0.00005 -0.00028 -0.00033 2.12735 D17 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D18 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D19 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D20 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D21 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D22 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03270 D23 1.05259 0.00001 0.00003 -0.00003 0.00000 1.05259 D24 -3.11001 0.00001 0.00002 0.00013 0.00015 -3.10986 D25 -1.07837 -0.00001 -0.00003 -0.00008 -0.00011 -1.07847 D26 0.97519 0.00000 0.00000 0.00011 0.00012 0.97531 D27 -1.17198 0.00001 -0.00009 0.00019 0.00011 -1.17187 D28 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D29 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D30 0.96322 0.00000 -0.00009 0.00013 0.00005 0.96327 D31 -1.12871 0.00001 0.00002 0.00008 0.00011 -1.12860 D32 -1.05299 0.00001 -0.00002 0.00009 0.00006 -1.05293 D33 3.08302 0.00001 -0.00011 0.00017 0.00006 3.08308 D34 0.99109 0.00002 0.00000 0.00012 0.00012 0.99121 D35 0.95633 0.00000 0.00002 0.00000 0.00002 0.95636 D36 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D37 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D38 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D39 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03270 D40 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D41 -1.05259 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D42 1.07837 0.00001 0.00003 0.00008 0.00011 1.07847 D43 3.11001 -0.00001 -0.00002 -0.00013 -0.00015 3.10986 D44 -0.97519 0.00000 0.00000 -0.00012 -0.00012 -0.97531 D45 1.17198 -0.00001 0.00009 -0.00020 -0.00011 1.17187 D46 -3.01927 -0.00002 -0.00002 -0.00015 -0.00017 -3.01944 D47 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D48 -0.96322 0.00000 0.00009 -0.00013 -0.00005 -0.96326 D49 1.12871 -0.00001 -0.00002 -0.00009 -0.00011 1.12860 D50 1.05300 -0.00001 0.00002 -0.00009 -0.00007 1.05293 D51 -3.08302 -0.00001 0.00011 -0.00017 -0.00006 -3.08308 D52 -0.99109 -0.00002 0.00000 -0.00012 -0.00012 -0.99121 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10004 D55 2.10574 0.00000 0.00006 -0.00007 0.00000 2.10574 D56 -2.10574 0.00000 -0.00006 0.00007 0.00000 -2.10574 D57 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10004 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D62 1.78143 -0.00004 -0.00004 -0.00086 -0.00090 1.78053 D63 -2.40311 0.00002 0.00022 -0.00043 -0.00021 -2.40333 D64 -0.33333 0.00000 0.00007 -0.00053 -0.00047 -0.33380 D65 -1.78143 0.00004 0.00004 0.00086 0.00090 -1.78053 D66 2.40311 -0.00002 -0.00022 0.00043 0.00022 2.40332 D67 0.33333 0.00000 -0.00007 0.00054 0.00047 0.33379 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D70 -2.14029 -0.00001 -0.00002 -0.00009 -0.00011 -2.14040 D71 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02124 -0.00001 -0.00008 -0.00011 -0.00018 2.02106 D74 2.14029 0.00001 0.00002 0.00010 0.00011 2.14040 D75 -2.02125 0.00001 0.00008 0.00011 0.00018 -2.02106 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89055 -0.00001 0.00003 -0.00036 -0.00032 1.89022 D78 -0.19958 0.00000 0.00003 -0.00031 -0.00028 -0.19986 D79 -2.27783 0.00000 -0.00001 -0.00022 -0.00022 -2.27805 D80 -1.89054 0.00001 -0.00003 0.00035 0.00032 -1.89022 D81 0.19958 0.00000 -0.00003 0.00031 0.00028 0.19986 D82 2.27784 0.00000 0.00001 0.00021 0.00022 2.27806 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001380 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-2.380087D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5147 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5147 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R7 R(5,10) 1.5541 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5511 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5541 -DE/DX = 0.0 ! ! R11 R(7,16) 1.5511 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5546 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0945 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0945 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0949 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1028 -DE/DX = -0.0001 ! ! R18 R(15,21) 1.097 -DE/DX = -0.0001 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4124 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5546 -DE/DX = 0.0001 ! ! R22 R(16,19) 1.0944 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4281 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0944 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.8863 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6978 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.4098 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.8863 -DE/DX = 0.0 ! ! A5 A(1,3,5) 114.4098 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.6978 -DE/DX = 0.0 ! ! A7 A(3,5,6) 112.7395 -DE/DX = 0.0 ! ! A8 A(3,5,10) 108.0654 -DE/DX = 0.0 ! ! A9 A(3,5,17) 106.3537 -DE/DX = 0.0 ! ! A10 A(6,5,10) 110.7443 -DE/DX = 0.0 ! ! A11 A(6,5,17) 109.9315 -DE/DX = 0.0 ! ! A12 A(10,5,17) 108.8414 -DE/DX = 0.0 ! ! A13 A(1,7,8) 112.7395 -DE/DX = 0.0 ! ! A14 A(1,7,9) 108.0654 -DE/DX = 0.0 ! ! A15 A(1,7,16) 106.3538 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.7443 -DE/DX = 0.0 ! ! A17 A(8,7,16) 109.9315 -DE/DX = 0.0 ! ! A18 A(9,7,16) 108.8414 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.4864 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.0096 -DE/DX = 0.0 ! ! A21 A(7,9,12) 108.9788 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.4022 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9354 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.9578 -DE/DX = 0.0 ! ! A25 A(5,10,9) 109.4864 -DE/DX = 0.0 ! ! A26 A(5,10,13) 108.9788 -DE/DX = 0.0 ! ! A27 A(5,10,14) 109.0096 -DE/DX = 0.0 ! ! A28 A(9,10,13) 110.9354 -DE/DX = 0.0 ! ! A29 A(9,10,14) 111.4022 -DE/DX = 0.0 ! ! A30 A(13,10,14) 106.9578 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.3615 -DE/DX = 0.0001 ! ! A32 A(18,15,22) 110.4957 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.4957 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.067 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.067 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.3206 -DE/DX = 0.0 ! ! A37 A(7,16,17) 109.5241 -DE/DX = 0.0 ! ! A38 A(7,16,19) 109.4539 -DE/DX = 0.0 ! ! A39 A(7,16,23) 113.8939 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9022 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.917 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.116 -DE/DX = 0.0 ! ! A43 A(5,17,16) 109.5241 -DE/DX = 0.0 ! ! A44 A(5,17,20) 109.4538 -DE/DX = 0.0 ! ! A45 A(5,17,22) 113.894 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9023 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.917 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.116 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.1091 -DE/DX = 0.0 ! ! A50 A(15,23,16) 109.1091 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.1127 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 179.1127 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -1.3629 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 121.3665 -DE/DX = 0.0 ! ! D7 D(2,1,7,16) -121.9069 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 179.5028 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) -57.7677 -DE/DX = 0.0 ! ! D10 D(3,1,7,16) 58.9588 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -179.5028 -DE/DX = 0.0 ! ! D12 D(1,3,5,10) 57.7678 -DE/DX = 0.0 ! ! D13 D(1,3,5,17) -58.9588 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 1.363 -DE/DX = 0.0 ! ! D15 D(4,3,5,10) -121.3665 -DE/DX = 0.0 ! ! D16 D(4,3,5,17) 121.9069 -DE/DX = 0.0 ! ! D17 D(3,5,10,9) -54.7938 -DE/DX = 0.0 ! ! D18 D(3,5,10,13) 66.7069 -DE/DX = 0.0 ! ! D19 D(3,5,10,14) -176.8885 -DE/DX = 0.0 ! ! D20 D(6,5,10,9) -178.7331 -DE/DX = 0.0 ! ! D21 D(6,5,10,13) -57.2324 -DE/DX = 0.0 ! ! D22 D(6,5,10,14) 59.1722 -DE/DX = 0.0 ! ! D23 D(17,5,10,9) 60.3087 -DE/DX = 0.0 ! ! D24 D(17,5,10,13) -178.1906 -DE/DX = 0.0 ! ! D25 D(17,5,10,14) -61.7859 -DE/DX = 0.0 ! ! D26 D(3,5,17,16) 55.8743 -DE/DX = 0.0 ! ! D27 D(3,5,17,20) -67.1497 -DE/DX = 0.0 ! ! D28 D(3,5,17,22) 172.9917 -DE/DX = 0.0 ! ! D29 D(6,5,17,16) 178.2124 -DE/DX = 0.0 ! ! D30 D(6,5,17,20) 55.1885 -DE/DX = 0.0 ! ! D31 D(6,5,17,22) -64.6702 -DE/DX = 0.0 ! ! D32 D(10,5,17,16) -60.3321 -DE/DX = 0.0 ! ! D33 D(10,5,17,20) 176.6439 -DE/DX = 0.0 ! ! D34 D(10,5,17,22) 56.7853 -DE/DX = 0.0 ! ! D35 D(1,7,9,10) 54.7939 -DE/DX = 0.0 ! ! D36 D(1,7,9,11) 176.8885 -DE/DX = 0.0 ! ! D37 D(1,7,9,12) -66.7068 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 178.7331 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -59.1723 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 57.2325 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) -60.3087 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 61.7859 -DE/DX = 0.0 ! ! D43 D(16,7,9,12) 178.1906 -DE/DX = 0.0 ! ! D44 D(1,7,16,17) -55.8742 -DE/DX = 0.0 ! ! D45 D(1,7,16,19) 67.1498 -DE/DX = 0.0 ! ! D46 D(1,7,16,23) -172.9916 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -178.2124 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) -55.1884 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) 64.6703 -DE/DX = 0.0 ! ! D50 D(9,7,16,17) 60.3322 -DE/DX = 0.0 ! ! D51 D(9,7,16,19) -176.6438 -DE/DX = 0.0 ! ! D52 D(9,7,16,23) -56.7851 -DE/DX = 0.0 ! ! D53 D(7,9,10,5) 0.0 -DE/DX = 0.0 ! ! D54 D(7,9,10,13) -120.3138 -DE/DX = 0.0 ! ! D55 D(7,9,10,14) 120.6503 -DE/DX = 0.0 ! ! D56 D(11,9,10,5) -120.6503 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 119.0359 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) 0.0 -DE/DX = 0.0 ! ! D59 D(12,9,10,5) 120.3138 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) 0.0 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -119.0359 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.0684 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -137.6882 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -19.0982 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.0685 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 137.688 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 19.0981 -DE/DX = 0.0 ! ! D68 D(7,16,17,5) -0.0001 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) 121.5615 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) -122.6298 -DE/DX = 0.0 ! ! D71 D(19,16,17,5) -121.5618 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 115.8086 -DE/DX = 0.0 ! ! D74 D(23,16,17,5) 122.6295 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -115.8089 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0002 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) 108.3203 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -11.4349 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -130.5102 -DE/DX = 0.0 ! ! D80 D(5,17,22,15) -108.3201 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 11.4352 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 130.5105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026793 -0.669050 -0.674241 2 1 0 2.826480 -1.274674 -1.092609 3 6 0 2.026566 0.670471 -0.673511 4 1 0 2.826047 1.276822 -1.091219 5 6 0 0.814198 1.295859 -0.015274 6 1 0 0.837850 2.389448 -0.037577 7 6 0 0.814638 -1.295567 -0.016686 8 1 0 0.838661 -2.389123 -0.040181 9 6 0 0.738752 -0.777969 1.446683 10 6 0 0.738488 0.776641 1.447530 11 1 0 -0.163850 -1.177911 1.920068 12 1 0 1.593438 -1.169220 2.007412 13 1 0 1.593041 1.167571 2.008685 14 1 0 -0.164250 1.175761 1.921351 15 6 0 -2.268433 -0.000581 0.362594 16 6 0 -0.422049 -0.776954 -0.796242 17 6 0 -0.422312 0.777677 -0.795396 18 1 0 -2.132771 -0.001153 1.456968 19 1 0 -0.410016 -1.184625 -1.811773 20 1 0 -0.410415 1.186457 -1.810483 21 1 0 -3.340260 -0.000636 0.128996 22 8 0 -1.671689 1.144766 -0.209085 23 8 0 -1.671300 -1.145105 -0.210328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.339522 2.144550 0.000000 4 H 2.144551 2.551497 1.086881 0.000000 5 C 2.401145 3.437670 1.514669 2.281569 0.000000 6 H 3.342655 4.300411 2.184568 2.510184 1.094072 7 C 1.514669 2.281569 2.401145 3.437670 2.591427 8 H 2.184568 2.510184 3.342655 4.300411 3.685147 9 C 2.483794 3.324655 2.872572 3.875553 2.538459 10 C 2.872572 3.875553 2.483794 3.324655 1.554064 11 H 3.433409 4.245900 3.865371 4.902352 3.289630 12 H 2.762106 3.337910 3.280154 4.135693 3.282543 13 H 3.280155 4.135694 2.762106 3.337910 2.172433 14 H 3.865372 4.902352 3.433410 4.245900 2.173085 15 C 4.468875 5.449685 4.468875 5.449684 3.365435 16 C 2.454253 3.299773 2.847072 3.854236 2.536686 17 C 2.847072 3.854236 2.454252 3.299772 1.551149 18 H 4.721240 5.719822 4.721239 5.719821 3.540390 19 H 2.738218 3.316657 3.267102 4.129168 3.298320 20 H 3.267099 4.129165 2.738215 3.316654 2.175872 21 H 5.467836 6.414373 5.467836 6.414372 4.354450 22 O 4.145488 5.183419 3.757358 4.585328 2.498005 23 O 3.757357 4.585328 4.145487 5.183418 3.489133 6 7 8 9 10 6 H 0.000000 7 C 3.685147 0.000000 8 H 4.778572 1.094072 0.000000 9 C 3.499340 1.554064 2.194667 0.000000 10 C 2.194667 2.538459 3.499340 1.554610 0.000000 11 H 4.190684 2.173085 2.512895 1.094869 2.204037 12 H 4.173369 2.172433 2.500098 1.094524 2.197904 13 H 2.500098 3.282543 4.173369 2.197904 1.094524 14 H 2.512895 3.289631 4.190684 2.204037 1.094869 15 C 3.939717 3.365437 3.939719 3.289793 3.289792 16 C 3.491278 1.551149 2.181767 2.525504 2.965639 17 C 2.181767 2.536685 3.491278 2.965640 2.525505 18 H 4.095513 3.540393 4.095517 2.974759 2.974757 19 H 4.180782 2.175873 2.479626 3.478875 3.973498 20 H 2.479626 3.298318 4.180781 3.973497 3.478875 21 H 4.816311 4.354451 4.816313 4.356476 4.356475 22 O 2.806499 3.489135 4.338059 3.499814 2.947684 23 O 4.338057 2.498003 2.806498 2.947681 3.499811 11 12 13 14 15 11 H 0.000000 12 H 1.759479 0.000000 13 H 2.931860 2.336791 0.000000 14 H 2.353672 2.931861 1.759479 0.000000 15 C 2.870731 4.357199 4.357198 2.870730 0.000000 16 C 2.757857 3.475131 3.963506 3.356317 2.314041 17 C 3.356318 3.963507 3.475132 2.757858 2.314041 18 H 2.340058 3.943602 3.943600 2.340054 1.102750 19 H 3.739958 4.312800 4.913346 4.423578 3.095730 20 H 4.423578 4.913345 4.312799 3.739959 3.095731 21 H 3.831905 5.406978 5.406977 3.831904 1.096988 22 O 3.493093 4.574761 3.946833 2.609998 1.412353 23 O 2.609994 3.946829 4.574758 3.493089 1.412353 16 17 18 19 20 16 C 0.000000 17 C 1.554631 0.000000 18 H 2.933494 2.933493 0.000000 19 H 1.094369 2.209933 3.879840 0.000000 20 H 2.209933 1.094369 3.879840 2.371083 0.000000 21 H 3.158273 3.158273 1.794865 3.708739 3.708741 22 O 2.366297 1.428095 2.073996 3.096206 2.038878 23 O 1.428096 2.366297 2.073995 2.038879 3.096208 21 22 23 21 H 0.000000 22 O 2.051920 0.000000 23 O 2.051921 2.289871 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018651 -0.669758 -0.669530 2 1 0 2.823915 -1.275744 -1.076522 3 6 0 2.018650 0.669763 -0.669526 4 1 0 2.823913 1.275752 -1.076515 5 6 0 0.797446 1.295714 -0.028380 6 1 0 0.821596 2.389286 -0.050946 7 6 0 0.797447 -1.295713 -0.028387 8 1 0 0.821599 -2.389285 -0.050958 9 6 0 0.701514 -0.777308 1.433519 10 6 0 0.701513 0.777302 1.433523 11 1 0 -0.207590 -1.176841 1.894650 12 1 0 1.548330 -1.168400 2.006173 13 1 0 1.548329 1.168391 2.006179 14 1 0 -0.207592 1.176831 1.894655 15 6 0 -2.290324 -0.000001 0.307714 16 6 0 -0.428299 -0.777314 -0.825174 17 6 0 -0.428299 0.777317 -0.825171 18 1 0 -2.169741 -0.000001 1.403851 19 1 0 -0.402358 -1.185538 -1.840223 20 1 0 -0.402356 1.185545 -1.840219 21 1 0 -3.358834 -0.000001 0.059382 22 8 0 -1.685564 1.144935 -0.256315 23 8 0 -1.685562 -1.144936 -0.256315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115165 1.1809903 1.0821731 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89868 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00101 -0.00047 0.00015 0.00059 -0.00006 7 3PX -0.00059 0.00026 -0.00033 -0.00023 -0.00018 8 3PY 0.00029 0.00006 0.00029 -0.00011 -0.00053 9 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 17 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 18 3 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 19 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 20 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 21 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 22 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 23 3S -0.00102 -0.00045 0.00015 0.00059 0.00006 24 3PX 0.00059 0.00025 -0.00033 -0.00023 0.00018 25 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 26 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 27 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 28 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 29 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 30 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 31 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 32 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 33 4 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 34 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 35 5 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 36 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 37 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 38 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 39 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 40 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 41 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 42 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 43 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 44 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 45 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 46 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 47 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 48 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 49 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 50 6 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 51 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 52 7 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 53 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 54 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 55 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 56 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 57 3S -0.00048 0.00013 -0.00126 0.00328 0.00682 58 3PX -0.00014 0.00026 0.00031 -0.00184 -0.00257 59 3PY -0.00019 0.00002 -0.00080 0.00067 0.00225 60 3PZ -0.00003 -0.00026 -0.00064 -0.00045 -0.00021 61 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 62 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 63 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 64 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 65 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 66 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 67 8 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 68 2S -0.00004 0.00001 -0.00026 0.00016 0.00019 69 9 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 70 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 71 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 72 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 73 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 74 3S 0.00013 0.00038 0.00102 0.00002 0.00081 75 3PX -0.00018 -0.00007 -0.00031 -0.00055 -0.00164 76 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 77 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 78 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 79 4YY -0.00001 -0.00002 -0.00006 -0.00010 -0.00014 80 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 81 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 82 4XZ -0.00003 0.00002 -0.00002 0.00005 0.00005 83 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 84 10 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 85 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 86 2PX -0.00005 -0.00001 0.00010 0.00012 -0.00015 87 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 88 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 89 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 90 3PX 0.00018 -0.00008 -0.00031 -0.00055 0.00164 91 3PY 0.00009 0.00003 0.00011 -0.00016 0.00106 92 3PZ 0.00022 -0.00005 -0.00051 -0.00019 0.00037 93 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 94 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 95 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 96 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 97 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00005 98 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 99 11 H 1S -0.00007 0.00002 -0.00009 -0.00002 -0.00019 100 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 101 12 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 102 2S 0.00013 -0.00001 0.00017 0.00048 0.00100 103 13 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00009 104 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 105 14 H 1S 0.00007 0.00002 -0.00009 -0.00002 0.00019 106 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 109 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 110 2PY 0.00043 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00003 -0.00298 -0.01388 0.00267 0.00000 113 3PX -0.00001 -0.00054 -0.00080 0.00169 0.00000 114 3PY -0.00121 0.00001 0.00000 0.00000 0.00002 115 3PZ 0.00001 0.00067 -0.00020 -0.00042 0.00000 116 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 120 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 C 1S -0.00001 0.00000 -0.00016 0.70219 0.70261 123 2S -0.00011 0.00018 -0.00039 0.03511 0.03656 124 2PX 0.00025 -0.00020 -0.00001 -0.00041 -0.00030 125 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 126 2PZ -0.00011 0.00008 -0.00001 0.00042 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0.00011 0.00011 -0.00614 0.00587 147 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 148 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 149 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 150 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 151 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 152 18 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 153 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 154 19 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 155 2S 0.00002 0.00009 0.00025 0.00147 0.00095 156 20 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 157 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 158 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00000 0.00012 0.00230 0.00035 0.00000 160 22 O 1S 0.70854 0.69528 -0.00008 -0.00007 0.00019 161 2S 0.01831 0.01805 -0.00003 -0.00010 0.00066 162 2PX 0.00023 0.00022 0.00010 -0.00009 0.00006 163 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00002 164 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 165 3S 0.00958 0.00926 0.00133 0.00109 -0.00555 166 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-0.000168 0.000110 0.006121 -0.000040 0.000008 21 H -0.000426 -0.000002 0.000148 0.000148 0.000119 -0.000002 22 O -0.001098 -0.000074 0.000883 -0.001634 -0.000390 -0.000019 23 O -0.045178 0.000839 -0.001635 0.000883 0.009464 0.000158 13 14 15 16 17 18 1 C 0.002125 0.000880 -0.000127 -0.033693 -0.017402 -0.000110 2 H -0.000003 0.000019 0.000001 0.002220 0.000008 0.000000 3 C -0.004798 0.005132 -0.000127 -0.017403 -0.033693 -0.000110 4 H 0.000493 -0.000181 0.000001 0.000008 0.002220 0.000000 5 C -0.030500 -0.033509 0.001077 -0.048200 0.347119 0.002674 6 H -0.002393 -0.001200 -0.000360 0.005516 -0.036973 0.000073 7 C 0.001613 0.001503 0.001077 0.347119 -0.048200 0.002674 8 H -0.000145 -0.000134 -0.000360 -0.036973 0.005516 0.000073 9 C -0.030335 -0.032808 0.000602 -0.025786 -0.024581 -0.001133 10 C 0.368588 0.362107 0.000602 -0.024581 -0.025786 -0.001133 11 H 0.004162 -0.009996 -0.000480 -0.009895 0.002526 0.000190 12 H -0.010652 0.004162 0.000015 0.004510 0.000201 0.000022 13 H 0.591212 -0.035696 0.000015 0.000201 0.004510 0.000022 14 H -0.035696 0.587260 -0.000480 0.002526 -0.009895 0.000190 15 C 0.000015 -0.000480 4.641956 -0.057771 -0.057771 0.352791 16 C 0.000201 0.002526 -0.057771 4.895961 0.330848 0.002013 17 C 0.004510 -0.009895 -0.057771 0.330848 4.895961 0.002013 18 H 0.000022 0.000190 0.352791 0.002013 0.002013 0.701773 19 H 0.000008 -0.000040 0.005694 0.375348 -0.036499 -0.000608 20 H -0.000159 0.000255 0.005694 -0.036498 0.375348 -0.000608 21 H -0.000002 0.000119 0.373221 0.002829 0.002829 -0.073484 22 O 0.000158 0.009464 0.264207 -0.032036 0.227046 -0.053403 23 O -0.000019 -0.000390 0.264207 0.227046 -0.032036 -0.053403 19 20 21 22 23 1 C 0.002431 0.001584 0.000015 0.000846 0.002474 2 H 0.000333 0.000010 0.000000 0.000003 -0.000051 3 C 0.001584 0.002431 0.000015 0.002474 0.000846 4 H 0.000010 0.000333 0.000000 -0.000051 0.000003 5 C 0.003266 -0.063394 -0.000426 -0.045178 -0.001098 6 H -0.000168 -0.004994 -0.000002 0.000839 -0.000074 7 C -0.063394 0.003266 -0.000426 -0.001098 -0.045178 8 H -0.004994 -0.000168 -0.000002 -0.000074 0.000839 9 C 0.006121 0.000110 0.000148 0.000883 -0.001635 10 C 0.000110 0.006121 0.000148 -0.001634 0.000883 11 H 0.000255 -0.000040 0.000119 -0.000390 0.009464 12 H -0.000159 0.000008 -0.000002 -0.000019 0.000158 13 H 0.000008 -0.000159 -0.000002 0.000158 -0.000019 14 H -0.000040 0.000255 0.000119 0.009464 -0.000390 15 C 0.005694 0.005694 0.373221 0.264207 0.264207 16 C 0.375348 -0.036498 0.002829 -0.032036 0.227046 17 C -0.036499 0.375348 0.002829 0.227046 -0.032036 18 H -0.000608 -0.000608 -0.073484 -0.053403 -0.053403 19 H 0.615013 -0.006016 0.000248 0.002697 -0.042461 20 H -0.006016 0.615013 0.000248 -0.042461 0.002697 21 H 0.000248 0.000248 0.617901 -0.033602 -0.033602 22 O 0.002697 -0.042461 -0.033602 8.257475 -0.048505 23 O -0.042461 0.002697 -0.033602 -0.048505 8.257476 Mulliken charges: 1 1 C -0.118214 2 H 0.130734 3 C -0.118214 4 H 0.130734 5 C -0.148797 6 H 0.129800 7 C -0.148797 8 H 0.129800 9 C -0.280859 10 C -0.280859 11 H 0.150712 12 H 0.141595 13 H 0.141595 14 H 0.150712 15 C 0.206318 16 C 0.126689 17 C 0.126690 18 H 0.119483 19 H 0.141224 20 H 0.141224 21 H 0.143707 22 O -0.507639 23 O -0.507640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 3 C 0.012520 5 C -0.018996 7 C -0.018996 9 C 0.011448 10 C 0.011448 15 C 0.469508 16 C 0.267913 17 C 0.267913 22 O -0.507639 23 O -0.507640 Electronic spatial extent (au): = 1323.8345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3955 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4595 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2495 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7995 ZZ= 1.3782 XY= 0.0000 XZ= -2.2495 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0230 YYY= 0.0000 ZZZ= -2.8509 XYY= 8.7964 XXY= 0.0000 XXZ= 1.5943 XZZ= -5.9709 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6996 YYYY= -446.1388 ZZZZ= -383.2095 XXXY= 0.0001 XXXZ= -18.3448 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7472 ZZZY= 0.0000 XXYY= -234.1629 XXZZ= -209.6006 YYZZ= -135.7998 XXYZ= 0.0000 YYXZ= -4.0964 ZZXY= 0.0000 N-N= 6.768656535111D+02 E-N=-2.518923534996D+03 KE= 4.960157544296D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151827 29.025933 3 O -10.276279 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182570 15.882785 11 O -10.182387 15.889138 12 O -1.082180 2.272907 13 O -0.991859 2.736007 14 O -0.862673 1.369835 15 O -0.752367 1.586305 16 O -0.749561 1.504888 17 O -0.741182 1.507946 18 O -0.641570 1.710409 19 O -0.618471 1.581080 20 O -0.592238 1.505133 21 O -0.587800 1.480901 22 O -0.527941 1.019409 23 O -0.509544 1.090735 24 O -0.497700 1.537380 25 O -0.485262 1.473037 26 O -0.448347 1.147903 27 O -0.437966 1.530513 28 O -0.433316 1.390982 29 O -0.405295 1.380810 30 O -0.405045 1.341059 31 O -0.394953 1.177172 32 O -0.386048 1.201123 33 O -0.376010 1.489382 34 O -0.351924 1.595989 35 O -0.335970 2.232450 36 O -0.323677 1.652628 37 O -0.307107 1.458537 38 O -0.299960 1.564021 39 O -0.262197 2.081960 40 O -0.261260 1.597115 41 O -0.237733 1.751483 42 V 0.012002 1.420131 43 V 0.081308 0.928626 44 V 0.101526 1.057212 45 V 0.109085 0.991368 46 V 0.130885 1.874993 47 V 0.135917 1.155884 48 V 0.140623 1.546499 49 V 0.144995 1.066050 50 V 0.154699 1.194880 51 V 0.171915 1.351366 52 V 0.173280 1.563144 53 V 0.176102 1.276544 54 V 0.202035 1.723159 55 V 0.205304 1.205822 56 V 0.210668 1.601298 57 V 0.220242 1.666773 58 V 0.223650 1.690850 59 V 0.227629 1.186330 60 V 0.239907 1.564302 61 V 0.246740 1.897556 62 V 0.255221 1.660875 63 V 0.280589 1.671451 64 V 0.317102 2.495769 65 V 0.345306 1.893905 66 V 0.398421 2.188045 67 V 0.422394 2.115099 68 V 0.487671 1.683459 69 V 0.500292 1.874937 70 V 0.516240 1.797124 71 V 0.538634 1.935773 72 V 0.552037 2.649902 73 V 0.555048 2.022797 74 V 0.564200 2.301610 75 V 0.595793 2.315348 76 V 0.595977 2.435890 77 V 0.611269 2.342556 78 V 0.622506 2.207575 79 V 0.635243 2.521469 80 V 0.640670 2.283229 81 V 0.667167 2.358606 82 V 0.675206 2.460639 83 V 0.678651 2.701704 84 V 0.710875 2.371457 85 V 0.711420 2.257597 86 V 0.768235 2.206774 87 V 0.784682 2.153936 88 V 0.807886 2.693035 89 V 0.810953 2.249285 90 V 0.825025 2.395166 91 V 0.831579 2.609389 92 V 0.845349 2.784533 93 V 0.848272 2.792890 94 V 0.852545 2.492552 95 V 0.864612 2.688585 96 V 0.867537 2.607175 97 V 0.880281 2.586373 98 V 0.898999 2.533278 99 V 0.916035 2.689556 100 V 0.920730 2.403199 101 V 0.933700 2.518115 102 V 0.940885 2.862074 103 V 0.948590 2.797676 104 V 0.963654 2.540205 105 V 1.026816 2.600001 106 V 1.032061 2.802286 107 V 1.087935 2.312703 108 V 1.106555 2.872507 109 V 1.112238 3.112449 110 V 1.160043 2.386183 111 V 1.174798 2.557187 112 V 1.198250 2.562497 113 V 1.213514 2.288467 114 V 1.256043 2.482526 115 V 1.304696 2.608999 116 V 1.330205 2.550711 117 V 1.373045 2.938984 118 V 1.392210 2.868398 119 V 1.485247 2.626410 120 V 1.488908 2.678646 121 V 1.532448 2.725646 122 V 1.583310 2.743492 123 V 1.608988 2.758650 124 V 1.626649 2.900466 125 V 1.638736 2.834854 126 V 1.671437 2.897483 127 V 1.699202 2.985531 128 V 1.712290 3.009339 129 V 1.743277 2.988647 130 V 1.766140 3.038860 131 V 1.771463 3.106025 132 V 1.781177 3.047475 133 V 1.835458 3.347779 134 V 1.837236 3.057166 135 V 1.871273 3.326275 136 V 1.905990 3.274543 137 V 1.925470 3.387370 138 V 1.932739 3.290500 139 V 1.997075 3.525041 140 V 2.011354 3.877100 141 V 2.014800 3.693341 142 V 2.021779 3.390634 143 V 2.051480 3.637662 144 V 2.056794 3.502433 145 V 2.072631 3.515842 146 V 2.096431 3.527810 147 V 2.124971 3.542137 148 V 2.129599 3.629492 149 V 2.187375 3.452651 150 V 2.210562 3.741696 151 V 2.216173 3.873996 152 V 2.244079 3.806098 153 V 2.263053 3.674891 154 V 2.310624 3.759555 155 V 2.366546 3.767903 156 V 2.373209 3.814510 157 V 2.391223 3.785327 158 V 2.412341 3.733830 159 V 2.441152 4.009331 160 V 2.463038 3.895621 161 V 2.468376 3.929085 162 V 2.488342 3.944736 163 V 2.544565 3.988168 164 V 2.572871 4.036099 165 V 2.623862 4.313219 166 V 2.669988 4.162927 167 V 2.676460 4.200251 168 V 2.695468 4.183632 169 V 2.706656 4.236230 170 V 2.726967 4.238464 171 V 2.777132 4.474560 172 V 2.821760 4.340501 173 V 2.825685 4.374269 174 V 2.868959 4.647946 175 V 2.898675 4.626149 176 V 2.926765 4.663682 177 V 2.990731 4.591585 178 V 3.155964 5.126547 179 V 4.018679 10.853995 180 V 4.174556 10.154315 181 V 4.213952 10.609876 182 V 4.268067 10.215037 183 V 4.274130 10.388664 184 V 4.414552 10.638107 185 V 4.428031 10.558993 186 V 4.560056 10.554800 187 V 4.564673 10.637071 188 V 4.712800 11.132467 189 V 5.031568 12.107954 Total kinetic energy from orbitals= 4.960157544296D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C9H12O2|KSG115|13- Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full||Title Card Required||0,1|C,2.0267933906,-0 .6690503843,-0.6742413615|H,2.8264801485,-1.2746741908,-1.0926094294|C ,2.0265661646,0.6704713255,-0.6735111882|H,2.8260472231,1.2768221791,- 1.0912187591|C,0.8141981842,1.2958593833,-0.0152739542|H,0.8378499339, 2.3894481195,-0.0375772499|C,0.814637949,-1.295566957,-0.0166863468|H, 0.8386609643,-2.3891226363,-0.0401813122|C,0.7387518051,-0.7779687705, 1.4466828327|C,0.7384878302,0.7766408323,1.4475300304|H,-0.163850219,- 1.1779112483,1.920068072|H,1.5934379451,-1.169219839,2.0074116471|H,1. 5930409693,1.1675707882,2.0086853951|H,-0.1642498347,1.175760641,1.921 3508825|C,-2.2684325924,-0.0005813387,0.362594116|C,-0.4220491967,-0.7 769537962,-0.7962421879|C,-0.4223124062,0.777676504,-0.7953959478|H,-2 .1327706191,-0.001152765,1.4569675466|H,-0.4100160363,-1.1846250922,-1 .8117733924|H,-0.4104150162,1.1864574773,-1.8104825471|H,-3.3402600897 ,-0.0006364348,0.1289962289|O,-1.6716889595,1.1447658841,-0.2090851765 |O,-1.6712995384,-1.1451046813,-0.2103278985||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.58488|RMSD=8.206e-009|RMSF=5.804e-005|Dipole=0.5495 736,0.000075,0.0344837|Quadrupole=0.2673323,-1.337914,1.0705816,0.0011 771,-1.6620435,-0.0015859|PG=C01 [X(C9H12O2)]||@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 5 minutes 0.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 14:56:41 2017. 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo product opt b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0267933906,-0.6690503843,-0.6742413615 H,0,2.8264801485,-1.2746741908,-1.0926094294 C,0,2.0265661646,0.6704713255,-0.6735111882 H,0,2.8260472231,1.2768221791,-1.0912187591 C,0,0.8141981842,1.2958593833,-0.0152739542 H,0,0.8378499339,2.3894481195,-0.0375772499 C,0,0.814637949,-1.295566957,-0.0166863468 H,0,0.8386609643,-2.3891226363,-0.0401813122 C,0,0.7387518051,-0.7779687705,1.4466828327 C,0,0.7384878302,0.7766408323,1.4475300304 H,0,-0.163850219,-1.1779112483,1.920068072 H,0,1.5934379451,-1.169219839,2.0074116471 H,0,1.5930409693,1.1675707882,2.0086853951 H,0,-0.1642498347,1.175760641,1.9213508825 C,0,-2.2684325924,-0.0005813387,0.362594116 C,0,-0.4220491967,-0.7769537962,-0.7962421879 C,0,-0.4223124062,0.777676504,-0.7953959478 H,0,-2.1327706191,-0.001152765,1.4569675466 H,0,-0.4100160363,-1.1846250922,-1.8117733924 H,0,-0.4104150162,1.1864574773,-1.8104825471 H,0,-3.3402600897,-0.0006364348,0.1289962289 O,0,-1.6716889595,1.1447658841,-0.2090851765 O,0,-1.6712995384,-1.1451046813,-0.2103278985 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5147 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5147 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.5541 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5546 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1028 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.097 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4281 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.8863 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6978 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 114.4098 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.8863 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 114.4098 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.6978 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 112.7395 calculate D2E/DX2 analytically ! ! A8 A(3,5,10) 108.0654 calculate D2E/DX2 analytically ! ! A9 A(3,5,17) 106.3537 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 110.7443 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 109.9315 calculate D2E/DX2 analytically ! ! A12 A(10,5,17) 108.8414 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 112.7395 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 108.0654 calculate D2E/DX2 analytically ! ! A15 A(1,7,16) 106.3538 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.7443 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 109.9315 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 108.8414 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.0096 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 108.9788 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 111.4022 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9354 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.9578 calculate D2E/DX2 analytically ! ! A25 A(5,10,9) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(5,10,13) 108.9788 calculate D2E/DX2 analytically ! ! A27 A(5,10,14) 109.0096 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 110.9354 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 111.4022 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 106.9578 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.3615 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.4957 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.4957 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.067 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.067 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.3206 calculate D2E/DX2 analytically ! ! A37 A(7,16,17) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(7,16,19) 109.4539 calculate D2E/DX2 analytically ! ! A39 A(7,16,23) 113.8939 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9022 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.917 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.116 calculate D2E/DX2 analytically ! ! A43 A(5,17,16) 109.5241 calculate D2E/DX2 analytically ! ! A44 A(5,17,20) 109.4538 calculate D2E/DX2 analytically ! ! A45 A(5,17,22) 113.894 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9023 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.917 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.116 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.1091 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 109.1091 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.1127 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 179.1127 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -1.3629 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) 121.3665 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,16) -121.9069 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 179.5028 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) -57.7677 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,16) 58.9588 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -179.5028 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,10) 57.7678 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,17) -58.9588 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 1.363 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,10) -121.3665 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,17) 121.9069 calculate D2E/DX2 analytically ! ! D17 D(3,5,10,9) -54.7938 calculate D2E/DX2 analytically ! ! D18 D(3,5,10,13) 66.7069 calculate D2E/DX2 analytically ! ! D19 D(3,5,10,14) -176.8885 calculate D2E/DX2 analytically ! ! D20 D(6,5,10,9) -178.7331 calculate D2E/DX2 analytically ! ! D21 D(6,5,10,13) -57.2324 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,14) 59.1722 calculate D2E/DX2 analytically ! ! D23 D(17,5,10,9) 60.3087 calculate D2E/DX2 analytically ! ! D24 D(17,5,10,13) -178.1906 calculate D2E/DX2 analytically ! ! D25 D(17,5,10,14) -61.7859 calculate D2E/DX2 analytically ! ! D26 D(3,5,17,16) 55.8743 calculate D2E/DX2 analytically ! ! D27 D(3,5,17,20) -67.1497 calculate D2E/DX2 analytically ! ! D28 D(3,5,17,22) 172.9917 calculate D2E/DX2 analytically ! ! D29 D(6,5,17,16) 178.2124 calculate D2E/DX2 analytically ! ! D30 D(6,5,17,20) 55.1885 calculate D2E/DX2 analytically ! ! D31 D(6,5,17,22) -64.6702 calculate D2E/DX2 analytically ! ! D32 D(10,5,17,16) -60.3321 calculate D2E/DX2 analytically ! ! D33 D(10,5,17,20) 176.6439 calculate D2E/DX2 analytically ! ! D34 D(10,5,17,22) 56.7853 calculate D2E/DX2 analytically ! ! D35 D(1,7,9,10) 54.7939 calculate D2E/DX2 analytically ! ! D36 D(1,7,9,11) 176.8885 calculate D2E/DX2 analytically ! ! D37 D(1,7,9,12) -66.7068 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 178.7331 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -59.1723 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 57.2325 calculate D2E/DX2 analytically ! ! D41 D(16,7,9,10) -60.3087 calculate D2E/DX2 analytically ! ! D42 D(16,7,9,11) 61.7859 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,12) 178.1906 calculate D2E/DX2 analytically ! ! D44 D(1,7,16,17) -55.8742 calculate D2E/DX2 analytically ! ! D45 D(1,7,16,19) 67.1498 calculate D2E/DX2 analytically ! ! D46 D(1,7,16,23) -172.9916 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) -178.2124 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) -55.1884 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,23) 64.6703 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,17) 60.3322 calculate D2E/DX2 analytically ! ! D51 D(9,7,16,19) -176.6438 calculate D2E/DX2 analytically ! ! D52 D(9,7,16,23) -56.7851 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,5) 0.0 calculate D2E/DX2 analytically ! ! D54 D(7,9,10,13) -120.3138 calculate D2E/DX2 analytically ! ! D55 D(7,9,10,14) 120.6503 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,5) -120.6503 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) 119.0359 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,5) 120.3138 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -119.0359 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 102.0684 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -137.6882 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -19.0982 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -102.0685 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 137.688 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 19.0981 calculate D2E/DX2 analytically ! ! D68 D(7,16,17,5) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(7,16,17,20) 121.5615 calculate D2E/DX2 analytically ! ! D70 D(7,16,17,22) -122.6298 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,5) -121.5618 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 115.8086 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,5) 122.6295 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -115.8089 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0002 calculate D2E/DX2 analytically ! ! D77 D(7,16,23,15) 108.3203 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -11.4349 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -130.5102 calculate D2E/DX2 analytically ! ! D80 D(5,17,22,15) -108.3201 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 11.4352 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 130.5105 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 2.026793 -0.669050 -0.674241 2 1 0 2.826480 -1.274674 -1.092609 3 6 0 2.026566 0.670471 -0.673511 4 1 0 2.826047 1.276822 -1.091219 5 6 0 0.814198 1.295859 -0.015274 6 1 0 0.837850 2.389448 -0.037577 7 6 0 0.814638 -1.295567 -0.016686 8 1 0 0.838661 -2.389123 -0.040181 9 6 0 0.738752 -0.777969 1.446683 10 6 0 0.738488 0.776641 1.447530 11 1 0 -0.163850 -1.177911 1.920068 12 1 0 1.593438 -1.169220 2.007412 13 1 0 1.593041 1.167571 2.008685 14 1 0 -0.164250 1.175761 1.921351 15 6 0 -2.268433 -0.000581 0.362594 16 6 0 -0.422049 -0.776954 -0.796242 17 6 0 -0.422312 0.777677 -0.795396 18 1 0 -2.132771 -0.001153 1.456968 19 1 0 -0.410016 -1.184625 -1.811773 20 1 0 -0.410415 1.186457 -1.810483 21 1 0 -3.340260 -0.000636 0.128996 22 8 0 -1.671689 1.144766 -0.209085 23 8 0 -1.671300 -1.145105 -0.210328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.339522 2.144550 0.000000 4 H 2.144551 2.551497 1.086881 0.000000 5 C 2.401145 3.437670 1.514669 2.281569 0.000000 6 H 3.342655 4.300411 2.184568 2.510184 1.094072 7 C 1.514669 2.281569 2.401145 3.437670 2.591427 8 H 2.184568 2.510184 3.342655 4.300411 3.685147 9 C 2.483794 3.324655 2.872572 3.875553 2.538459 10 C 2.872572 3.875553 2.483794 3.324655 1.554064 11 H 3.433409 4.245900 3.865371 4.902352 3.289630 12 H 2.762106 3.337910 3.280154 4.135693 3.282543 13 H 3.280155 4.135694 2.762106 3.337910 2.172433 14 H 3.865372 4.902352 3.433410 4.245900 2.173085 15 C 4.468875 5.449685 4.468875 5.449684 3.365435 16 C 2.454253 3.299773 2.847072 3.854236 2.536686 17 C 2.847072 3.854236 2.454252 3.299772 1.551149 18 H 4.721240 5.719822 4.721239 5.719821 3.540390 19 H 2.738218 3.316657 3.267102 4.129168 3.298320 20 H 3.267099 4.129165 2.738215 3.316654 2.175872 21 H 5.467836 6.414373 5.467836 6.414372 4.354450 22 O 4.145488 5.183419 3.757358 4.585328 2.498005 23 O 3.757357 4.585328 4.145487 5.183418 3.489133 6 7 8 9 10 6 H 0.000000 7 C 3.685147 0.000000 8 H 4.778572 1.094072 0.000000 9 C 3.499340 1.554064 2.194667 0.000000 10 C 2.194667 2.538459 3.499340 1.554610 0.000000 11 H 4.190684 2.173085 2.512895 1.094869 2.204037 12 H 4.173369 2.172433 2.500098 1.094524 2.197904 13 H 2.500098 3.282543 4.173369 2.197904 1.094524 14 H 2.512895 3.289631 4.190684 2.204037 1.094869 15 C 3.939717 3.365437 3.939719 3.289793 3.289792 16 C 3.491278 1.551149 2.181767 2.525504 2.965639 17 C 2.181767 2.536685 3.491278 2.965640 2.525505 18 H 4.095513 3.540393 4.095517 2.974759 2.974757 19 H 4.180782 2.175873 2.479626 3.478875 3.973498 20 H 2.479626 3.298318 4.180781 3.973497 3.478875 21 H 4.816311 4.354451 4.816313 4.356476 4.356475 22 O 2.806499 3.489135 4.338059 3.499814 2.947684 23 O 4.338057 2.498003 2.806498 2.947681 3.499811 11 12 13 14 15 11 H 0.000000 12 H 1.759479 0.000000 13 H 2.931860 2.336791 0.000000 14 H 2.353672 2.931861 1.759479 0.000000 15 C 2.870731 4.357199 4.357198 2.870730 0.000000 16 C 2.757857 3.475131 3.963506 3.356317 2.314041 17 C 3.356318 3.963507 3.475132 2.757858 2.314041 18 H 2.340058 3.943602 3.943600 2.340054 1.102750 19 H 3.739958 4.312800 4.913346 4.423578 3.095730 20 H 4.423578 4.913345 4.312799 3.739959 3.095731 21 H 3.831905 5.406978 5.406977 3.831904 1.096988 22 O 3.493093 4.574761 3.946833 2.609998 1.412353 23 O 2.609994 3.946829 4.574758 3.493089 1.412353 16 17 18 19 20 16 C 0.000000 17 C 1.554631 0.000000 18 H 2.933494 2.933493 0.000000 19 H 1.094369 2.209933 3.879840 0.000000 20 H 2.209933 1.094369 3.879840 2.371083 0.000000 21 H 3.158273 3.158273 1.794865 3.708739 3.708741 22 O 2.366297 1.428095 2.073996 3.096206 2.038878 23 O 1.428096 2.366297 2.073995 2.038879 3.096208 21 22 23 21 H 0.000000 22 O 2.051920 0.000000 23 O 2.051921 2.289871 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018651 -0.669758 -0.669530 2 1 0 2.823915 -1.275744 -1.076522 3 6 0 2.018650 0.669763 -0.669526 4 1 0 2.823913 1.275752 -1.076515 5 6 0 0.797446 1.295714 -0.028380 6 1 0 0.821596 2.389286 -0.050946 7 6 0 0.797447 -1.295713 -0.028387 8 1 0 0.821599 -2.389285 -0.050958 9 6 0 0.701514 -0.777308 1.433519 10 6 0 0.701513 0.777302 1.433523 11 1 0 -0.207590 -1.176841 1.894650 12 1 0 1.548330 -1.168400 2.006173 13 1 0 1.548329 1.168391 2.006179 14 1 0 -0.207592 1.176831 1.894655 15 6 0 -2.290324 -0.000001 0.307714 16 6 0 -0.428299 -0.777314 -0.825174 17 6 0 -0.428299 0.777317 -0.825171 18 1 0 -2.169741 -0.000001 1.403851 19 1 0 -0.402358 -1.185538 -1.840223 20 1 0 -0.402356 1.185545 -1.840219 21 1 0 -3.358834 -0.000001 0.059382 22 8 0 -1.685564 1.144935 -0.256315 23 8 0 -1.685562 -1.144936 -0.256315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115165 1.1809903 1.0821731 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814697819546 -1.265660088265 -1.265227942607 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 3.814697819546 -1.265660088265 -1.265227942607 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 3.814697819546 -1.265660088265 -1.265227942607 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814697819546 -1.265660088265 -1.265227942607 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 5.336425596704 -2.410807579336 -2.034331187297 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 5.336425596704 -2.410807579336 -2.034331187297 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.814696464228 1.265669504781 -1.265221543830 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 8 SP 3 bf 19 - 22 3.814696464228 1.265669504781 -1.265221543830 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 9 SP 1 bf 23 - 26 3.814696464228 1.265669504781 -1.265221543830 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.814696464228 1.265669504781 -1.265221543830 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 5.336422811904 2.410822574277 -2.034319285820 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 5.336422811904 2.410822574277 -2.034319285820 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 1.506954341924 2.448543847919 -0.053630736852 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 C5 Shell 14 SP 3 bf 36 - 39 1.506954341924 2.448543847919 -0.053630736852 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 C5 Shell 15 SP 1 bf 40 - 43 1.506954341924 2.448543847919 -0.053630736852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 1.506954341924 2.448543847919 -0.053630736852 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.552590598802 4.515096300590 -0.096274873258 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.552590598802 4.515096300590 -0.096274873258 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.506957290545 -2.448543026742 -0.053642745028 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 20 SP 3 bf 53 - 56 1.506957290545 -2.448543026742 -0.053642745028 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 21 SP 1 bf 57 - 60 1.506957290545 -2.448543026742 -0.053642745028 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.506957290545 -2.448543026742 -0.053642745028 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.552596229150 -4.515095205339 -0.096296297118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.552596229150 -4.515095205339 -0.096296297118 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.325668979606 -1.468899719936 2.708959147746 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 C9 Shell 26 SP 3 bf 70 - 73 1.325668979606 -1.468899719936 2.708959147746 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 C9 Shell 27 SP 1 bf 74 - 77 1.325668979606 -1.468899719936 2.708959147746 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.325668979606 -1.468899719936 2.708959147746 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.325666915338 1.468887151499 2.708966151469 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 1.325666915338 1.468887151499 2.708966151469 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 1.325666915338 1.468887151499 2.708966151469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.325666915338 1.468887151499 2.708966151469 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.392288897467 -2.223907505581 3.580368962190 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 -0.392288897467 -2.223907505581 3.580368962190 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.925920305483 -2.207955222745 3.791117278442 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 2.925920305483 -2.207955222745 3.791117278442 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.925916844316 2.207939812208 3.791128357015 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 2.925916844316 2.207939812208 3.791128357015 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.392291949251 2.223888496554 3.580379863607 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 -0.392291949251 2.223888496554 3.580379863607 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.328084572525 -0.000000993889 0.581494674786 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 -4.328084572525 -0.000000993889 0.581494674786 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 -4.328084572525 -0.000000993889 0.581494674786 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.328084572525 -0.000000993889 0.581494674786 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.809367454030 -1.468910359553 -1.559352885108 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 C16 Shell 46 SP 3 bf 123 - 126 -0.809367454030 -1.468910359553 -1.559352885108 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 C16 Shell 47 SP 1 bf 127 - 130 -0.809367454030 -1.468910359553 -1.559352885108 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.809367454030 -1.468910359553 -1.559352885108 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.809368040397 1.468915623041 -1.559347691942 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 50 SP 3 bf 138 - 141 -0.809368040397 1.468915623041 -1.559347691942 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 51 SP 1 bf 142 - 145 -0.809368040397 1.468915623041 -1.559347691942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.809368040397 1.468915623041 -1.559347691942 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.100215993353 -0.000002132105 2.652894404294 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.100215993353 -0.000002132105 2.652894404294 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.760346500403 -2.240342406152 -3.477517385338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.760346500403 -2.240342406152 -3.477517385338 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.760342750115 2.240355016248 -3.477509058229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.760342750115 2.240355016248 -3.477509058229 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.347275824936 -0.000002048967 0.112216050577 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.347275824936 -0.000002048967 0.112216050577 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.185254576633 2.163614365812 -0.484364439552 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 O22 Shell 62 SP 3 bf 161 - 164 -3.185254576633 2.163614365812 -0.484364439552 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 O22 Shell 63 SP 1 bf 165 - 168 -3.185254576633 2.163614365812 -0.484364439552 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.185254576633 2.163614365812 -0.484364439552 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.185250540397 -2.163614582411 -0.484364985557 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 O23 Shell 66 SP 3 bf 176 - 179 -3.185250540397 -2.163614582411 -0.484364985557 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 O23 Shell 67 SP 1 bf 180 - 183 -3.185250540397 -2.163614582411 -0.484364985557 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.185250540397 -2.163614582411 -0.484364985557 0.8000000000D+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 676.8656535111 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo product\exo product opt 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) = -500.584879971 A.U. after 1 cycles NFock= 1 Conv=0.32D-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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-13 5.69D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89868 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00101 -0.00047 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-0.00009 27 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 28 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 29 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 30 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 31 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 32 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 33 4 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 34 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 35 5 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 36 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 37 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 38 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 39 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 40 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 41 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 42 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 43 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 44 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 45 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 46 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 47 4XY 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0.00515 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89295 177 2PX 0.89247 178 2PY 0.95955 179 2PZ 1.06570 180 3S 1.01998 181 3PX 0.48928 182 3PY 0.56353 183 3PZ 0.62282 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978393 0.366283 0.654523 -0.047069 -0.051475 0.006776 2 H 0.366283 0.592961 -0.047069 -0.006582 0.005506 -0.000131 3 C 0.654523 -0.047069 4.978394 0.366283 0.345818 -0.035311 4 H -0.047069 -0.006582 0.366283 0.592961 -0.041981 -0.005881 5 C -0.051475 0.005506 0.345818 -0.041981 5.070546 0.370090 6 H 0.006776 -0.000131 -0.035311 -0.005881 0.370090 0.610101 7 C 0.345818 -0.041981 -0.051475 0.005506 0.009582 -0.000011 8 H -0.035311 -0.005881 0.006776 -0.000131 -0.000011 0.000000 9 C -0.025714 0.003483 -0.033367 -0.000176 -0.039856 0.005162 10 C -0.033367 -0.000176 -0.025714 0.003483 0.345633 -0.040577 11 H 0.005132 -0.000181 0.000880 0.000019 0.001503 -0.000134 12 H -0.004798 0.000493 0.002125 -0.000003 0.001613 -0.000145 13 H 0.002125 -0.000003 -0.004798 0.000493 -0.030500 -0.002393 14 H 0.000880 0.000019 0.005132 -0.000181 -0.033509 -0.001200 15 C -0.000127 0.000001 -0.000127 0.000001 0.001077 -0.000360 16 C -0.033693 0.002220 -0.017402 0.000008 -0.048200 0.005516 17 C -0.017402 0.000008 -0.033693 0.002220 0.347119 -0.036973 18 H -0.000110 0.000000 -0.000110 0.000000 0.002674 0.000073 19 H 0.002431 0.000333 0.001584 0.000010 0.003266 -0.000168 20 H 0.001584 0.000010 0.002431 0.000333 -0.063394 -0.004994 21 H 0.000015 0.000000 0.000015 0.000000 -0.000426 -0.000002 22 O 0.000846 0.000003 0.002474 -0.000051 -0.045178 0.000839 23 O 0.002474 -0.000051 0.000846 0.000003 -0.001098 -0.000074 7 8 9 10 11 12 1 C 0.345818 -0.035311 -0.025714 -0.033367 0.005132 -0.004798 2 H -0.041981 -0.005881 0.003483 -0.000176 -0.000181 0.000493 3 C -0.051475 0.006776 -0.033367 -0.025714 0.000880 0.002125 4 H 0.005506 -0.000131 -0.000176 0.003483 0.000019 -0.000003 5 C 0.009582 -0.000011 -0.039856 0.345633 0.001503 0.001613 6 H -0.000011 0.000000 0.005162 -0.040577 -0.000134 -0.000145 7 C 5.070545 0.370090 0.345633 -0.039856 -0.033509 -0.030500 8 H 0.370090 0.610101 -0.040577 0.005162 -0.001200 -0.002393 9 C 0.345633 -0.040577 5.086299 0.357693 0.362107 0.368588 10 C -0.039856 0.005162 0.357693 5.086299 -0.032808 -0.030335 11 H -0.033509 -0.001200 0.362107 -0.032808 0.587260 -0.035696 12 H -0.030500 -0.002393 0.368588 -0.030335 -0.035696 0.591211 13 H 0.001613 -0.000145 -0.030335 0.368588 0.004162 -0.010652 14 H 0.001503 -0.000134 -0.032808 0.362107 -0.009996 0.004162 15 C 0.001077 -0.000360 0.000602 0.000602 -0.000480 0.000015 16 C 0.347119 -0.036973 -0.025786 -0.024581 -0.009895 0.004510 17 C -0.048200 0.005516 -0.024581 -0.025786 0.002526 0.000201 18 H 0.002674 0.000073 -0.001133 -0.001133 0.000190 0.000022 19 H -0.063394 -0.004994 0.006121 0.000110 0.000255 -0.000159 20 H 0.003266 -0.000168 0.000110 0.006121 -0.000040 0.000008 21 H -0.000426 -0.000002 0.000148 0.000148 0.000119 -0.000002 22 O -0.001098 -0.000074 0.000883 -0.001634 -0.000390 -0.000019 23 O -0.045178 0.000839 -0.001635 0.000883 0.009464 0.000158 13 14 15 16 17 18 1 C 0.002125 0.000880 -0.000127 -0.033693 -0.017402 -0.000110 2 H -0.000003 0.000019 0.000001 0.002220 0.000008 0.000000 3 C -0.004798 0.005132 -0.000127 -0.017402 -0.033693 -0.000110 4 H 0.000493 -0.000181 0.000001 0.000008 0.002220 0.000000 5 C -0.030500 -0.033509 0.001077 -0.048200 0.347119 0.002674 6 H -0.002393 -0.001200 -0.000360 0.005516 -0.036973 0.000073 7 C 0.001613 0.001503 0.001077 0.347119 -0.048200 0.002674 8 H -0.000145 -0.000134 -0.000360 -0.036973 0.005516 0.000073 9 C -0.030335 -0.032808 0.000602 -0.025786 -0.024581 -0.001133 10 C 0.368588 0.362107 0.000602 -0.024581 -0.025786 -0.001133 11 H 0.004162 -0.009996 -0.000480 -0.009895 0.002526 0.000190 12 H -0.010652 0.004162 0.000015 0.004510 0.000201 0.000022 13 H 0.591211 -0.035696 0.000015 0.000201 0.004510 0.000022 14 H -0.035696 0.587260 -0.000480 0.002526 -0.009895 0.000190 15 C 0.000015 -0.000480 4.641955 -0.057771 -0.057771 0.352791 16 C 0.000201 0.002526 -0.057771 4.895961 0.330848 0.002013 17 C 0.004510 -0.009895 -0.057771 0.330848 4.895961 0.002013 18 H 0.000022 0.000190 0.352791 0.002013 0.002013 0.701774 19 H 0.000008 -0.000040 0.005694 0.375348 -0.036499 -0.000608 20 H -0.000159 0.000255 0.005694 -0.036498 0.375348 -0.000608 21 H -0.000002 0.000119 0.373221 0.002829 0.002829 -0.073484 22 O 0.000158 0.009464 0.264207 -0.032036 0.227046 -0.053403 23 O -0.000019 -0.000390 0.264207 0.227046 -0.032036 -0.053403 19 20 21 22 23 1 C 0.002431 0.001584 0.000015 0.000846 0.002474 2 H 0.000333 0.000010 0.000000 0.000003 -0.000051 3 C 0.001584 0.002431 0.000015 0.002474 0.000846 4 H 0.000010 0.000333 0.000000 -0.000051 0.000003 5 C 0.003266 -0.063394 -0.000426 -0.045178 -0.001098 6 H -0.000168 -0.004994 -0.000002 0.000839 -0.000074 7 C -0.063394 0.003266 -0.000426 -0.001098 -0.045178 8 H -0.004994 -0.000168 -0.000002 -0.000074 0.000839 9 C 0.006121 0.000110 0.000148 0.000883 -0.001635 10 C 0.000110 0.006121 0.000148 -0.001634 0.000883 11 H 0.000255 -0.000040 0.000119 -0.000390 0.009464 12 H -0.000159 0.000008 -0.000002 -0.000019 0.000158 13 H 0.000008 -0.000159 -0.000002 0.000158 -0.000019 14 H -0.000040 0.000255 0.000119 0.009464 -0.000390 15 C 0.005694 0.005694 0.373221 0.264207 0.264207 16 C 0.375348 -0.036498 0.002829 -0.032036 0.227046 17 C -0.036499 0.375348 0.002829 0.227046 -0.032036 18 H -0.000608 -0.000608 -0.073484 -0.053403 -0.053403 19 H 0.615013 -0.006016 0.000248 0.002697 -0.042461 20 H -0.006016 0.615013 0.000248 -0.042461 0.002697 21 H 0.000248 0.000248 0.617901 -0.033602 -0.033602 22 O 0.002697 -0.042461 -0.033602 8.257475 -0.048505 23 O -0.042461 0.002697 -0.033602 -0.048505 8.257476 Mulliken charges: 1 1 C -0.118214 2 H 0.130734 3 C -0.118214 4 H 0.130734 5 C -0.148797 6 H 0.129801 7 C -0.148797 8 H 0.129801 9 C -0.280859 10 C -0.280859 11 H 0.150712 12 H 0.141595 13 H 0.141595 14 H 0.150712 15 C 0.206319 16 C 0.126690 17 C 0.126690 18 H 0.119483 19 H 0.141224 20 H 0.141224 21 H 0.143707 22 O -0.507639 23 O -0.507640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 3 C 0.012520 5 C -0.018997 7 C -0.018996 9 C 0.011448 10 C 0.011448 15 C 0.469508 16 C 0.267913 17 C 0.267914 22 O -0.507639 23 O -0.507640 APT charges: 1 1 C -0.029106 2 H 0.006838 3 C -0.029106 4 H 0.006838 5 C 0.045597 6 H -0.046242 7 C 0.045597 8 H -0.046242 9 C 0.072401 10 C 0.072401 11 H -0.023014 12 H -0.039032 13 H -0.039032 14 H -0.023014 15 C 0.841426 16 C 0.439910 17 C 0.439910 18 H -0.105722 19 H -0.066555 20 H -0.066554 21 H -0.075997 22 O -0.690652 23 O -0.690652 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022267 3 C -0.022267 5 C -0.000645 7 C -0.000645 9 C 0.010355 10 C 0.010355 15 C 0.659707 16 C 0.373355 17 C 0.373356 22 O -0.690652 23 O -0.690652 Electronic spatial extent (au): = 1323.8345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3955 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4595 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2495 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7995 ZZ= 1.3782 XY= 0.0000 XZ= -2.2495 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0230 YYY= 0.0000 ZZZ= -2.8509 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5943 XZZ= -5.9708 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6997 YYYY= -446.1388 ZZZZ= -383.2095 XXXY= 0.0001 XXXZ= -18.3448 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7472 ZZZY= 0.0000 XXYY= -234.1630 XXZZ= -209.6006 YYZZ= -135.7998 XXYZ= 0.0000 YYXZ= -4.0964 ZZXY= 0.0000 N-N= 6.768656535111D+02 E-N=-2.518923535304D+03 KE= 4.960157541655D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151827 29.025933 3 O -10.276278 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182570 15.882785 11 O -10.182388 15.889138 12 O -1.082180 2.272907 13 O -0.991859 2.736007 14 O -0.862673 1.369835 15 O -0.752367 1.586304 16 O -0.749561 1.504889 17 O -0.741182 1.507947 18 O -0.641570 1.710409 19 O -0.618471 1.581079 20 O -0.592238 1.505133 21 O -0.587800 1.480902 22 O -0.527941 1.019409 23 O -0.509544 1.090735 24 O -0.497700 1.537380 25 O -0.485262 1.473037 26 O -0.448347 1.147903 27 O -0.437966 1.530514 28 O -0.433316 1.390982 29 O -0.405295 1.380810 30 O -0.405045 1.341059 31 O -0.394953 1.177172 32 O -0.386049 1.201123 33 O -0.376010 1.489383 34 O -0.351924 1.595988 35 O -0.335970 2.232448 36 O -0.323677 1.652629 37 O -0.307107 1.458538 38 O -0.299960 1.564021 39 O -0.262197 2.081960 40 O -0.261260 1.597115 41 O -0.237733 1.751483 42 V 0.012002 1.420131 43 V 0.081308 0.928626 44 V 0.101526 1.057212 45 V 0.109085 0.991368 46 V 0.130885 1.874991 47 V 0.135917 1.155883 48 V 0.140623 1.546500 49 V 0.144995 1.066051 50 V 0.154699 1.194880 51 V 0.171915 1.351367 52 V 0.173280 1.563143 53 V 0.176102 1.276543 54 V 0.202035 1.723156 55 V 0.205304 1.205822 56 V 0.210668 1.601300 57 V 0.220242 1.666773 58 V 0.223650 1.690850 59 V 0.227629 1.186330 60 V 0.239907 1.564302 61 V 0.246740 1.897557 62 V 0.255221 1.660876 63 V 0.280589 1.671451 64 V 0.317102 2.495768 65 V 0.345306 1.893905 66 V 0.398421 2.188045 67 V 0.422394 2.115099 68 V 0.487671 1.683459 69 V 0.500292 1.874937 70 V 0.516240 1.797123 71 V 0.538634 1.935774 72 V 0.552037 2.649903 73 V 0.555048 2.022797 74 V 0.564200 2.301610 75 V 0.595793 2.315349 76 V 0.595977 2.435890 77 V 0.611269 2.342556 78 V 0.622506 2.207576 79 V 0.635243 2.521468 80 V 0.640670 2.283229 81 V 0.667167 2.358606 82 V 0.675206 2.460639 83 V 0.678651 2.701704 84 V 0.710875 2.371457 85 V 0.711420 2.257597 86 V 0.768235 2.206774 87 V 0.784682 2.153936 88 V 0.807886 2.693034 89 V 0.810953 2.249284 90 V 0.825025 2.395167 91 V 0.831579 2.609389 92 V 0.845349 2.784531 93 V 0.848272 2.792892 94 V 0.852545 2.492552 95 V 0.864612 2.688585 96 V 0.867537 2.607175 97 V 0.880281 2.586372 98 V 0.898999 2.533278 99 V 0.916035 2.689556 100 V 0.920730 2.403199 101 V 0.933700 2.518115 102 V 0.940886 2.862074 103 V 0.948590 2.797676 104 V 0.963654 2.540204 105 V 1.026816 2.600001 106 V 1.032061 2.802286 107 V 1.087935 2.312703 108 V 1.106555 2.872507 109 V 1.112238 3.112449 110 V 1.160043 2.386183 111 V 1.174798 2.557187 112 V 1.198250 2.562497 113 V 1.213514 2.288467 114 V 1.256043 2.482526 115 V 1.304696 2.608999 116 V 1.330205 2.550711 117 V 1.373045 2.938984 118 V 1.392210 2.868398 119 V 1.485247 2.626410 120 V 1.488908 2.678646 121 V 1.532448 2.725646 122 V 1.583310 2.743492 123 V 1.608988 2.758650 124 V 1.626649 2.900467 125 V 1.638736 2.834854 126 V 1.671437 2.897483 127 V 1.699202 2.985531 128 V 1.712290 3.009339 129 V 1.743277 2.988647 130 V 1.766140 3.038860 131 V 1.771463 3.106024 132 V 1.781177 3.047475 133 V 1.835458 3.347780 134 V 1.837236 3.057166 135 V 1.871273 3.326275 136 V 1.905990 3.274543 137 V 1.925470 3.387370 138 V 1.932739 3.290499 139 V 1.997075 3.525038 140 V 2.011354 3.877103 141 V 2.014800 3.693341 142 V 2.021779 3.390634 143 V 2.051480 3.637662 144 V 2.056794 3.502433 145 V 2.072631 3.515842 146 V 2.096431 3.527810 147 V 2.124971 3.542137 148 V 2.129599 3.629492 149 V 2.187375 3.452651 150 V 2.210562 3.741696 151 V 2.216173 3.873996 152 V 2.244079 3.806098 153 V 2.263053 3.674892 154 V 2.310624 3.759554 155 V 2.366546 3.767903 156 V 2.373209 3.814511 157 V 2.391223 3.785327 158 V 2.412341 3.733830 159 V 2.441152 4.009331 160 V 2.463038 3.895622 161 V 2.468376 3.929084 162 V 2.488342 3.944736 163 V 2.544565 3.988168 164 V 2.572871 4.036099 165 V 2.623862 4.313219 166 V 2.669988 4.162927 167 V 2.676460 4.200251 168 V 2.695468 4.183632 169 V 2.706656 4.236230 170 V 2.726967 4.238464 171 V 2.777132 4.474560 172 V 2.821760 4.340501 173 V 2.825685 4.374269 174 V 2.868959 4.647946 175 V 2.898675 4.626149 176 V 2.926765 4.663682 177 V 2.990731 4.591585 178 V 3.155964 5.126547 179 V 4.018679 10.853995 180 V 4.174556 10.154315 181 V 4.213952 10.609876 182 V 4.268067 10.215037 183 V 4.274130 10.388663 184 V 4.414552 10.638107 185 V 4.428031 10.558993 186 V 4.560056 10.554800 187 V 4.564673 10.637071 188 V 4.712800 11.132467 189 V 5.031568 12.107954 Total kinetic energy from orbitals= 4.960157541655D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.746 0.000 114.202 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 --- -9.0987 -1.7727 -0.0009 -0.0009 -0.0004 6.7224 Low frequencies --- 109.2883 159.5290 236.6430 Diagonal vibrational polarizability: 12.0991316 3.4683221 9.7988975 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 -- 109.2864 159.5271 236.6423 Red. masses -- 5.2670 2.3094 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8250 4.4601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 3 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 4 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 5 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 6 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 7 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 8 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 9 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 10 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 11 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 12 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 13 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 14 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 15 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 16 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 19 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 20 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 21 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 22 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 23 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 4 5 6 A A A Frequencies -- 250.4039 349.9550 366.8585 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3647 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 2 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 3 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 4 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 5 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 6 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 7 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 8 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 9 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 10 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 11 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 12 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 13 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 14 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 15 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 16 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 17 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 18 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 19 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 20 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 21 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 22 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 23 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 7 8 9 A A A Frequencies -- 397.2781 489.1135 584.4450 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9164 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 2 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 3 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 4 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 5 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 6 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 7 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 8 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 9 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 10 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 11 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 12 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 13 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 14 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 15 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 16 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 17 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 18 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 19 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 20 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 21 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 22 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 23 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 10 11 12 A A A Frequencies -- 621.1121 638.8541 717.0265 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3721 4.0467 37.2621 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 0.14 -0.14 -0.01 0.07 -0.04 0.00 -0.12 2 1 0.31 0.02 0.33 0.03 0.19 0.13 0.30 -0.02 0.60 3 6 -0.16 -0.06 -0.14 -0.14 0.01 0.07 -0.04 0.00 -0.12 4 1 -0.31 0.02 -0.33 0.03 -0.19 0.13 0.30 0.02 0.60 5 6 -0.02 -0.03 0.13 0.03 0.30 -0.01 -0.02 -0.03 -0.02 6 1 -0.02 -0.03 -0.05 0.10 0.29 -0.04 -0.03 -0.03 -0.03 7 6 0.02 -0.03 -0.13 0.03 -0.30 -0.01 -0.02 0.03 -0.02 8 1 0.02 -0.03 0.05 0.10 -0.29 -0.04 -0.03 0.03 -0.03 9 6 0.01 0.11 -0.14 0.01 -0.05 -0.22 -0.01 0.01 0.05 10 6 -0.01 0.11 0.14 0.01 0.05 -0.22 -0.01 -0.01 0.05 11 1 0.07 0.04 -0.08 -0.04 0.09 -0.21 -0.05 0.01 -0.04 12 1 0.07 0.09 -0.24 -0.07 0.07 -0.04 -0.06 -0.05 0.09 13 1 -0.07 0.09 0.24 -0.07 -0.07 -0.04 -0.06 0.05 0.09 14 1 -0.07 0.04 0.08 -0.04 -0.09 -0.21 -0.05 -0.01 -0.04 15 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 16 6 -0.05 -0.05 -0.12 0.10 -0.05 0.21 0.02 0.01 0.06 17 6 0.05 -0.05 0.12 0.10 0.05 0.21 0.02 -0.01 0.06 18 1 0.00 0.04 0.00 0.03 0.00 -0.01 0.04 0.00 -0.02 19 1 -0.20 0.07 -0.17 0.10 0.19 0.12 0.05 0.06 0.04 20 1 0.20 0.07 0.17 0.10 -0.19 0.12 0.05 -0.06 0.04 21 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 22 8 0.04 -0.02 -0.02 -0.02 0.00 -0.03 0.01 0.01 -0.01 23 8 -0.04 -0.02 0.02 -0.02 0.00 -0.03 0.01 -0.01 -0.01 13 14 15 A A A Frequencies -- 744.0008 793.4615 797.3700 Red. masses -- 9.8962 5.1448 3.9113 Frc consts -- 3.2275 1.9084 1.4652 IR Inten -- 0.2185 5.1108 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 2 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 3 6 0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 4 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 5 6 0.04 0.04 0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 6 1 0.16 0.04 0.07 0.22 0.11 0.06 0.20 0.20 -0.04 7 6 0.04 -0.04 0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 8 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 9 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 10 6 0.00 0.01 0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 11 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 12 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 13 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 14 1 -0.01 0.02 0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 15 6 0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 16 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 17 6 -0.12 0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 18 1 0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 0.05 19 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 20 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 21 1 0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 22 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 23 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 16 17 18 A A A Frequencies -- 832.7678 835.2478 870.3121 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4253 4.5304 7.1571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 2 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 3 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 4 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 5 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 6 1 0.00 -0.05 0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 7 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 8 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 9 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 10 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 11 1 -0.19 0.34 -0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 12 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 13 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 14 1 -0.19 -0.34 -0.34 0.01 0.16 -0.32 0.11 0.03 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 16 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 17 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.06 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 19 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 20 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 21 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 22 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 23 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 19 20 21 A A A Frequencies -- 952.4262 962.5376 964.1268 Red. masses -- 2.2590 2.4479 1.3996 Frc consts -- 1.2073 1.3362 0.7665 IR Inten -- 14.9528 0.2371 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 2 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 3 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 4 1 0.35 -0.22 0.19 0.14 0.05 -0.10 0.20 0.08 0.62 5 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 6 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 7 6 0.08 0.04 0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 8 1 0.25 0.05 0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 9 6 0.05 -0.01 0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 10 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 11 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 12 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 13 1 0.04 0.00 -0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 14 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 15 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 16 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 17 6 -0.01 0.00 0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 18 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 19 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 20 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 21 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 23 8 0.01 -0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5950 999.4952 1025.1740 Red. masses -- 2.7322 4.8962 4.5442 Frc consts -- 1.5701 2.8818 2.8138 IR Inten -- 37.0454 16.5730 10.8262 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.11 0.02 0.01 0.02 0.09 -0.09 -0.05 2 1 0.29 0.11 0.16 -0.04 -0.04 -0.02 0.07 -0.13 -0.05 3 6 -0.06 -0.02 0.11 0.02 -0.01 0.02 -0.09 -0.09 0.05 4 1 -0.29 0.11 -0.16 -0.04 0.04 -0.02 -0.07 -0.13 0.05 5 6 0.05 0.08 -0.05 0.03 -0.01 -0.01 -0.04 0.25 -0.01 6 1 0.20 0.08 -0.12 0.29 -0.01 0.03 -0.11 0.25 -0.13 7 6 -0.05 0.08 0.05 0.03 0.01 -0.01 0.04 0.25 0.01 8 1 -0.20 0.08 0.12 0.29 0.01 0.03 0.11 0.25 0.13 9 6 -0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 10 6 0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 11 1 0.04 -0.06 0.21 0.01 -0.07 -0.01 -0.02 -0.13 0.04 12 1 0.08 -0.07 -0.23 0.00 0.06 0.03 0.01 -0.10 0.08 13 1 -0.08 -0.07 0.23 0.00 -0.06 0.03 -0.01 -0.10 -0.08 14 1 -0.04 -0.06 -0.21 0.01 0.07 -0.01 0.02 -0.13 -0.04 15 6 0.00 0.21 0.00 0.25 0.00 -0.21 0.00 -0.14 0.00 16 6 0.09 -0.05 -0.05 -0.25 -0.09 0.12 -0.14 -0.08 -0.11 17 6 -0.09 -0.05 0.05 -0.25 0.09 0.12 0.14 -0.08 0.11 18 1 0.00 0.13 0.00 0.21 0.00 -0.20 0.00 -0.13 0.00 19 1 0.27 -0.01 -0.06 -0.33 -0.06 0.10 -0.30 -0.20 -0.07 20 1 -0.27 -0.01 0.06 -0.33 0.06 0.10 0.30 -0.20 0.07 21 1 0.00 0.30 0.00 0.26 0.00 -0.25 0.00 -0.31 0.00 22 8 -0.03 -0.08 0.02 0.05 -0.15 -0.01 -0.01 0.09 -0.01 23 8 0.03 -0.08 -0.02 0.05 0.15 -0.01 0.01 0.09 0.01 25 26 27 A A A Frequencies -- 1029.8084 1052.1468 1066.6835 Red. masses -- 2.4747 2.1470 3.1887 Frc consts -- 1.5463 1.4003 2.1376 IR Inten -- 8.0652 1.0818 11.8193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 0.00 0.04 -0.03 -0.04 -0.02 -0.02 2 1 0.06 0.20 -0.06 0.10 0.18 -0.05 -0.09 -0.17 0.10 3 6 -0.04 -0.01 0.03 0.00 0.04 0.03 0.04 -0.02 0.02 4 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 0.09 -0.17 -0.10 5 6 0.08 0.05 -0.07 0.01 -0.05 -0.16 -0.10 0.00 -0.02 6 1 0.04 0.04 0.00 0.02 -0.06 -0.54 -0.35 0.01 -0.01 7 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 0.10 0.00 0.02 8 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 0.35 0.01 0.01 9 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 -0.12 0.00 -0.01 10 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 0.12 0.00 0.01 11 1 0.03 0.15 0.10 0.02 -0.11 -0.14 0.07 -0.08 0.30 12 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 0.12 0.06 -0.33 13 1 0.01 -0.36 0.14 0.01 -0.12 0.09 -0.12 0.06 0.33 14 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 -0.07 -0.08 -0.30 15 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 16 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 0.16 0.05 -0.07 17 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 -0.16 0.05 0.07 18 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 0.10 0.00 19 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 -0.02 0.05 -0.06 20 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 0.02 0.05 0.06 21 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 0.06 0.00 22 8 0.02 0.02 -0.01 0.00 0.01 -0.02 0.11 0.05 -0.07 23 8 0.02 -0.02 -0.01 0.00 0.01 0.02 -0.11 0.05 0.07 28 29 30 A A A Frequencies -- 1092.5893 1117.5085 1138.1847 Red. masses -- 2.8447 2.7906 2.1696 Frc consts -- 2.0008 2.0533 1.6560 IR Inten -- 24.3506 12.6074 130.2118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 2 1 0.18 0.17 0.05 0.03 0.08 -0.01 -0.13 -0.27 0.08 3 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 4 1 0.18 -0.17 0.05 -0.03 0.08 0.01 -0.13 0.27 0.08 5 6 0.06 0.03 0.16 0.09 0.01 0.01 -0.02 0.01 0.01 6 1 -0.26 0.04 0.24 0.40 0.00 0.04 0.29 0.01 0.15 7 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 -0.02 -0.01 0.01 8 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 0.29 -0.01 0.15 9 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 10 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 11 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 -0.01 0.06 0.06 12 1 0.02 0.11 0.08 -0.10 -0.12 0.27 -0.02 -0.14 -0.07 13 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 -0.02 0.14 -0.07 14 1 0.04 0.34 -0.21 0.07 0.09 0.27 -0.01 -0.06 0.06 15 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 0.19 16 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 -0.08 -0.04 0.02 17 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 -0.08 0.04 0.02 18 1 0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 0.21 19 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 -0.02 0.27 -0.11 20 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 -0.02 -0.27 -0.11 21 1 -0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 -0.24 22 8 0.04 0.02 0.00 0.07 0.04 -0.05 0.09 0.03 -0.09 23 8 0.04 -0.02 0.00 -0.07 0.04 0.05 0.09 -0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0915 1169.3503 1191.2081 Red. masses -- 1.2977 1.0813 2.0014 Frc consts -- 1.0201 0.8711 1.6733 IR Inten -- 26.5639 8.3636 111.0644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 2 1 0.22 0.43 -0.14 -0.16 -0.30 0.08 -0.05 -0.10 0.04 3 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 4 1 0.22 -0.43 -0.14 -0.16 0.30 0.08 -0.05 0.10 0.04 5 6 -0.01 -0.02 -0.03 0.01 0.02 0.02 0.02 0.01 0.02 6 1 -0.24 -0.02 -0.02 -0.15 0.02 -0.32 0.00 0.01 0.09 7 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 0.02 -0.01 0.02 8 1 -0.24 0.02 -0.02 -0.15 -0.02 -0.32 0.00 -0.01 0.09 9 6 0.00 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 11 1 0.01 -0.11 -0.08 0.01 0.01 -0.02 0.00 -0.04 -0.04 12 1 0.00 0.05 0.04 -0.01 0.34 0.25 0.01 -0.04 -0.04 13 1 0.00 -0.05 0.04 -0.01 -0.34 0.25 0.01 0.04 -0.04 14 1 0.01 0.11 -0.08 0.01 -0.01 -0.02 0.00 0.04 -0.04 15 6 0.02 0.00 0.09 0.01 0.00 0.03 0.21 0.00 0.04 16 6 -0.02 -0.04 0.03 -0.02 0.01 0.00 0.05 0.05 -0.03 17 6 -0.02 0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 -0.03 18 1 -0.29 0.00 0.12 -0.09 0.00 0.04 -0.49 0.00 0.13 19 1 0.04 -0.23 0.11 0.07 -0.23 0.10 -0.07 0.18 -0.08 20 1 0.04 0.23 0.11 0.07 0.23 0.10 -0.07 -0.18 -0.08 21 1 0.11 0.00 -0.26 0.04 0.00 -0.09 0.37 0.00 -0.62 22 8 0.02 0.01 -0.04 0.01 0.01 -0.01 -0.11 0.00 0.02 23 8 0.02 -0.01 -0.04 0.01 -0.01 -0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3875 1219.2502 1268.6877 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3840 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 0.01 0.01 2 1 0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 0.02 0.01 3 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 0.01 -0.01 4 1 0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 0.02 -0.01 5 6 0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 6 1 0.20 -0.03 -0.31 0.00 0.00 -0.04 0.34 -0.01 0.06 7 6 0.01 0.02 0.07 0.00 0.00 0.00 0.04 -0.01 0.01 8 1 0.20 0.03 -0.31 0.00 0.00 0.04 -0.34 -0.01 -0.06 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 10 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 11 1 -0.02 0.40 0.34 0.00 0.00 -0.01 0.04 -0.40 -0.13 12 1 -0.01 -0.02 -0.05 0.01 -0.01 -0.01 0.04 0.39 0.10 13 1 -0.01 0.02 -0.05 -0.01 -0.01 0.01 -0.04 0.39 -0.10 14 1 -0.02 -0.40 0.34 0.00 0.00 0.01 -0.04 -0.40 0.13 15 6 0.02 0.00 0.01 0.00 0.03 0.00 0.00 0.01 0.00 16 6 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 17 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 18 1 -0.06 0.00 0.02 0.00 0.69 0.00 0.00 0.01 0.00 19 1 0.06 -0.05 0.02 -0.02 0.07 -0.03 -0.05 -0.15 0.03 20 1 0.06 0.05 0.02 0.02 0.07 0.03 0.05 -0.15 -0.03 21 1 0.03 0.00 -0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 22 8 0.00 0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1728 1303.4474 1326.1228 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0150 0.5971 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 2 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 0.11 0.13 -0.05 3 6 -0.03 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.00 4 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 -0.11 0.13 0.05 5 6 0.11 0.02 -0.02 0.02 0.00 0.11 0.08 0.01 -0.01 6 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 -0.33 0.02 0.14 7 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 -0.08 0.01 0.01 8 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 0.33 0.02 -0.14 9 6 -0.04 0.02 0.01 -0.01 0.02 0.09 -0.01 0.01 -0.01 10 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 0.01 0.01 0.01 11 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 0.01 -0.23 -0.15 12 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 0.21 0.11 13 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 0.21 -0.11 14 1 0.00 -0.10 0.15 0.02 -0.27 0.17 -0.01 -0.23 0.15 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 -0.02 0.06 0.02 0.05 -0.02 0.06 -0.01 -0.03 0.02 17 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 0.01 -0.03 -0.02 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 19 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 0.33 0.26 -0.09 20 1 -0.19 0.29 0.16 0.11 0.23 0.04 -0.33 0.26 0.09 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 22 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 23 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 40 41 42 A A A Frequencies -- 1338.2128 1348.1789 1372.8903 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 2 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 3 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 4 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 5 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 6 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 7 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 8 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 9 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 10 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 11 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 12 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 13 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 14 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 17 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 19 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 20 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 21 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 22 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 23 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 43 44 45 A A A Frequencies -- 1379.6273 1394.4749 1397.2922 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2760 0.2828 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 2 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 3 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 4 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 0.00 5 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 6 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 7 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 8 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 9 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 10 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 11 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 12 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 13 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 14 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 17 6 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 19 1 0.57 0.06 -0.04 0.51 -0.13 0.05 0.42 -0.14 0.09 20 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 0.42 0.14 0.09 21 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.04 22 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 23 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.5453 1458.1072 1523.1323 Red. masses -- 1.4970 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5757 9.2595 1.1215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 1 0.20 0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 3 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 4 1 -0.20 0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 5 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 6 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 7 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 9 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 10 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 11 1 -0.01 0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 12 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 -0.24 0.28 13 1 0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 -0.24 -0.28 14 1 0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 17 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 19 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 -0.01 0.00 0.00 20 1 0.35 0.20 0.07 -0.18 0.08 0.03 0.01 0.00 0.00 21 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9183 1590.6002 1688.6093 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6111 IR Inten -- 6.4806 4.9337 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 6 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 8 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 9 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 0.01 0.01 10 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 -0.01 0.01 11 1 0.29 -0.26 0.31 -0.05 0.05 -0.04 -0.04 0.01 -0.06 12 1 -0.32 -0.24 0.27 0.05 0.03 -0.04 0.04 0.00 -0.05 13 1 -0.32 0.24 0.27 0.05 -0.03 -0.04 0.04 0.00 -0.05 14 1 0.29 0.26 0.31 -0.05 -0.05 -0.04 -0.04 -0.01 -0.06 15 6 -0.01 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 17 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 18 1 0.11 0.00 -0.02 0.70 0.00 -0.07 0.00 0.00 0.00 19 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.00 20 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 0.03 0.00 21 1 0.02 0.00 -0.11 0.13 0.00 -0.67 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3711 3066.3932 3068.2001 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0785 IR Inten -- 101.8289 16.5066 90.0877 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.40 0.16 -0.19 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.40 0.17 -0.26 0.02 -0.01 0.01 13 1 0.00 0.00 0.00 0.40 0.17 0.26 0.02 0.01 0.01 14 1 0.01 0.00 -0.01 -0.40 0.16 0.19 0.00 0.00 0.00 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 0.17 19 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 20 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 21 1 -0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 0.24 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4838 3076.0752 3087.0858 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7487 33.6966 75.0439 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 6 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 7 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 8 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 9 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 10 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 11 1 -0.06 -0.02 0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 12 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 13 1 -0.06 -0.03 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 14 1 0.06 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 20 1 0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 21 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8766 3099.6191 3100.3874 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2308 0.1993 5.4645 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 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 5 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 1 0.02 0.68 -0.01 0.00 -0.03 0.00 0.02 0.61 -0.01 7 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 8 1 -0.02 0.68 0.01 0.00 -0.03 0.00 0.02 -0.61 -0.01 9 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 10 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 11 1 0.08 0.03 -0.04 0.43 0.18 -0.22 -0.11 -0.04 0.05 12 1 -0.05 0.02 -0.03 0.37 -0.17 0.26 0.09 -0.04 0.06 13 1 0.05 0.02 0.03 -0.37 -0.17 -0.26 0.09 0.04 0.06 14 1 -0.08 0.03 0.04 -0.43 0.18 0.22 -0.11 0.04 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 20 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 0.12 -0.29 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0333 3183.2204 3205.5109 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4656 8.3750 31.6069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 2 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 3 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 4 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 5 6 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 0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.204281528.159251667.70099 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01152 1.18099 1.08217 Zero-point vibrational energy 525833.5 (Joules/Mol) 125.67723 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.24 229.52 340.48 360.27 503.51 (Kelvin) 527.83 571.59 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.17 1201.73 1252.18 1370.33 1384.88 1387.16 1420.93 1438.05 1474.99 1481.66 1513.80 1534.72 1571.99 1607.84 1637.59 1661.92 1682.43 1713.88 1738.60 1754.23 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.34 2010.39 2029.46 2097.89 2191.44 2217.03 2288.52 2429.53 4290.96 4411.85 4414.45 4422.05 4425.78 4441.62 4454.27 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.605 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.849078D-77 -77.071052 -177.462656 Total V=0 0.112432D+16 15.050888 34.655951 Vib (Bot) 0.212781D-90 -90.672067 -208.780150 Vib (Bot) 1 0.187437D+01 0.272854 0.628271 Vib (Bot) 2 0.126746D+01 0.102936 0.237019 Vib (Bot) 3 0.829856D+00 -0.080997 -0.186503 Vib (Bot) 4 0.779279D+00 -0.108307 -0.249387 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640128 Vib (Bot) 6 0.497326D+00 -0.303359 -0.698509 Vib (Bot) 7 0.449536D+00 -0.347236 -0.799539 Vib (Bot) 8 0.339255D+00 -0.469474 -1.081003 Vib (Bot) 9 0.259568D+00 -0.585749 -1.348736 Vib (V=0) 0.281756D+02 1.449873 3.338457 Vib (V=0) 1 0.243991D+01 0.387374 0.891961 Vib (V=0) 2 0.186252D+01 0.270102 0.621932 Vib (V=0) 3 0.146885D+01 0.166976 0.384477 Vib (V=0) 4 0.142589D+01 0.154086 0.354797 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081066 0.186661 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110423D+01 0.043060 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541297D+06 5.733435 13.201723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068065 -0.000045976 0.000039173 2 1 -0.000000893 -0.000009036 -0.000004492 3 6 -0.000068092 0.000045923 0.000039234 4 1 -0.000000891 0.000009043 -0.000004479 5 6 0.000070267 -0.000032967 -0.000027536 6 1 -0.000000002 -0.000012971 0.000003788 7 6 0.000070280 0.000033050 -0.000027442 8 1 -0.000000016 0.000012964 0.000003787 9 6 0.000003674 0.000059500 0.000021792 10 6 0.000003670 -0.000059521 0.000021794 11 1 0.000043278 -0.000008969 -0.000010448 12 1 -0.000009936 -0.000010708 0.000020526 13 1 -0.000009933 0.000010674 0.000020523 14 1 0.000043281 0.000008983 -0.000010463 15 6 -0.000227531 -0.000000237 0.000213861 16 6 -0.000050430 -0.000087033 -0.000018526 17 6 -0.000050438 0.000087004 -0.000018492 18 1 0.000058404 0.000000107 -0.000118168 19 1 -0.000019266 0.000013599 0.000027810 20 1 -0.000019289 -0.000013675 0.000027773 21 1 0.000094905 0.000000009 -0.000027127 22 8 0.000068536 0.000088664 -0.000086336 23 8 0.000068487 -0.000088426 -0.000086552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227531 RMS 0.000058032 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110871 RMS 0.000024810 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 --- 0.00335 0.00346 0.00385 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31824 0.32070 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056011 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R4 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R5 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R13 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R14 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R15 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R16 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R17 2.08390 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R18 2.07301 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R19 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R20 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R22 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R23 2.69871 -0.00005 0.00000 -0.00017 -0.00017 2.69854 R24 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R25 2.69871 -0.00005 0.00000 -0.00017 -0.00017 2.69854 A1 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A2 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A3 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A4 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A5 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A6 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A7 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A8 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A9 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A12 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A13 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A14 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A15 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A18 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A21 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A22 1.94433 0.00002 0.00000 0.00023 0.00023 1.94456 A23 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A24 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A27 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A28 1.93619 0.00000 0.00000 0.00011 0.00011 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6849,0.00008843,0.00008655|||@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 9 minutes 59.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 15:06:40 2017.