Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8304. 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 30-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2enodprodblyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine gf print 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; --------------- ex2enodprodblyp --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.76548 -1.30241 0.09402 H 0.74873 -2.40848 0.13962 C 0.64932 -0.6709 1.46549 C 0.64932 0.67046 1.46567 C 0.76549 1.30235 0.09437 H 0.74875 2.4084 0.14028 C 2.0784 -0.77322 -0.54842 H 2.18905 -1.16518 -1.5732 H 2.94291 -1.15593 0.02252 C 2.07842 0.77333 -0.54818 H 2.18911 1.1656 -1.57284 H 2.94292 1.15585 0.0229 H 0.57589 -1.3099 2.3308 H 0.57589 1.30923 2.33116 C -2.28506 0.00002 0.343 H -3.34928 0.00006 0.06908 H -2.06384 -0.00007 1.42023 O -1.68332 -1.15227 -0.27711 O -1.6833 1.15239 -0.27692 C -0.39065 0.77942 -0.8015 H -0.37221 1.23377 -1.80982 C -0.39069 -0.77922 -0.80168 H -0.37231 -1.23335 -1.81011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 estimate D2E/DX2 ! ! R2 R(1,3) 1.5143 estimate D2E/DX2 ! ! R3 R(1,7) 1.5545 estimate D2E/DX2 ! ! R4 R(1,22) 1.5533 estimate D2E/DX2 ! ! R5 R(3,4) 1.3414 estimate D2E/DX2 ! ! R6 R(3,13) 1.0782 estimate D2E/DX2 ! ! R7 R(4,5) 1.5143 estimate D2E/DX2 ! ! R8 R(4,14) 1.0782 estimate D2E/DX2 ! ! R9 R(5,6) 1.1071 estimate D2E/DX2 ! ! R10 R(5,10) 1.5545 estimate D2E/DX2 ! ! R11 R(5,20) 1.5533 estimate D2E/DX2 ! ! R12 R(7,8) 1.1028 estimate D2E/DX2 ! ! R13 R(7,9) 1.1045 estimate D2E/DX2 ! ! R14 R(7,10) 1.5466 estimate D2E/DX2 ! ! R15 R(10,11) 1.1028 estimate D2E/DX2 ! ! R16 R(10,12) 1.1045 estimate D2E/DX2 ! ! R17 R(15,16) 1.0989 estimate D2E/DX2 ! ! R18 R(15,17) 1.0997 estimate D2E/DX2 ! ! R19 R(15,18) 1.4403 estimate D2E/DX2 ! ! R20 R(15,19) 1.4403 estimate D2E/DX2 ! ! R21 R(18,22) 1.444 estimate D2E/DX2 ! ! R22 R(19,20) 1.444 estimate D2E/DX2 ! ! R23 R(20,21) 1.1061 estimate D2E/DX2 ! ! R24 R(20,22) 1.5586 estimate D2E/DX2 ! ! R25 R(22,23) 1.1061 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.2196 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.7086 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.4256 estimate D2E/DX2 ! ! A4 A(3,1,7) 107.2838 estimate D2E/DX2 ! ! A5 A(3,1,22) 108.9464 estimate D2E/DX2 ! ! A6 A(7,1,22) 106.0027 estimate D2E/DX2 ! ! A7 A(1,3,4) 114.6542 estimate D2E/DX2 ! ! A8 A(1,3,13) 119.0068 estimate D2E/DX2 ! ! A9 A(4,3,13) 126.3389 estimate D2E/DX2 ! ! A10 A(3,4,5) 114.6544 estimate D2E/DX2 ! ! A11 A(3,4,14) 126.3388 estimate D2E/DX2 ! ! A12 A(5,4,14) 119.0068 estimate D2E/DX2 ! ! A13 A(4,5,6) 112.2194 estimate D2E/DX2 ! ! A14 A(4,5,10) 107.2833 estimate D2E/DX2 ! ! A15 A(4,5,20) 108.9473 estimate D2E/DX2 ! ! A16 A(6,5,10) 111.7088 estimate D2E/DX2 ! ! A17 A(6,5,20) 110.4255 estimate D2E/DX2 ! ! A18 A(10,5,20) 106.0023 estimate D2E/DX2 ! ! A19 A(1,7,8) 110.3528 estimate D2E/DX2 ! ! A20 A(1,7,9) 109.2386 estimate D2E/DX2 ! ! A21 A(1,7,10) 109.8992 estimate D2E/DX2 ! ! A22 A(8,7,9) 106.1816 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.829 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.269 estimate D2E/DX2 ! ! A25 A(5,10,7) 109.8989 estimate D2E/DX2 ! ! A26 A(5,10,11) 110.3529 estimate D2E/DX2 ! ! A27 A(5,10,12) 109.2387 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.829 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.2691 estimate D2E/DX2 ! ! A30 A(11,10,12) 106.1816 estimate D2E/DX2 ! ! A31 A(16,15,17) 116.0387 estimate D2E/DX2 ! ! A32 A(16,15,18) 107.2964 estimate D2E/DX2 ! ! A33 A(16,15,19) 107.2963 estimate D2E/DX2 ! ! A34 A(17,15,18) 109.7329 estimate D2E/DX2 ! ! A35 A(17,15,19) 109.7332 estimate D2E/DX2 ! ! A36 A(18,15,19) 106.275 estimate D2E/DX2 ! ! A37 A(15,18,22) 108.8877 estimate D2E/DX2 ! ! A38 A(15,19,20) 108.8875 estimate D2E/DX2 ! ! A39 A(5,20,19) 111.7043 estimate D2E/DX2 ! ! A40 A(5,20,21) 112.0282 estimate D2E/DX2 ! ! A41 A(5,20,22) 109.6785 estimate D2E/DX2 ! ! A42 A(19,20,21) 103.8857 estimate D2E/DX2 ! ! A43 A(19,20,22) 104.9699 estimate D2E/DX2 ! ! A44 A(21,20,22) 114.2464 estimate D2E/DX2 ! ! A45 A(1,22,18) 111.7037 estimate D2E/DX2 ! ! A46 A(1,22,20) 109.6785 estimate D2E/DX2 ! ! A47 A(1,22,23) 112.0283 estimate D2E/DX2 ! ! A48 A(18,22,20) 104.97 estimate D2E/DX2 ! ! A49 A(18,22,23) 103.886 estimate D2E/DX2 ! ! A50 A(20,22,23) 114.2464 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.2829 estimate D2E/DX2 ! ! D2 D(2,1,3,13) 0.7093 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 57.6545 estimate D2E/DX2 ! ! D4 D(7,1,3,13) -122.3533 estimate D2E/DX2 ! ! D5 D(22,1,3,4) -56.6805 estimate D2E/DX2 ! ! D6 D(22,1,3,13) 123.3117 estimate D2E/DX2 ! ! D7 D(2,1,7,8) 59.3587 estimate D2E/DX2 ! ! D8 D(2,1,7,9) -57.0188 estimate D2E/DX2 ! ! D9 D(2,1,7,10) -178.1196 estimate D2E/DX2 ! ! D10 D(3,1,7,8) -177.264 estimate D2E/DX2 ! ! D11 D(3,1,7,9) 66.3585 estimate D2E/DX2 ! ! D12 D(3,1,7,10) -54.7423 estimate D2E/DX2 ! ! D13 D(22,1,7,8) -60.9696 estimate D2E/DX2 ! ! D14 D(22,1,7,9) -177.3471 estimate D2E/DX2 ! ! D15 D(22,1,7,10) 61.5521 estimate D2E/DX2 ! ! D16 D(2,1,22,18) 61.4859 estimate D2E/DX2 ! ! D17 D(2,1,22,20) 177.4375 estimate D2E/DX2 ! ! D18 D(2,1,22,23) -54.5978 estimate D2E/DX2 ! ! D19 D(3,1,22,18) -62.1892 estimate D2E/DX2 ! ! D20 D(3,1,22,20) 53.7624 estimate D2E/DX2 ! ! D21 D(3,1,22,23) -178.2729 estimate D2E/DX2 ! ! D22 D(7,1,22,18) -177.3549 estimate D2E/DX2 ! ! D23 D(7,1,22,20) -61.4033 estimate D2E/DX2 ! ! D24 D(7,1,22,23) 66.5614 estimate D2E/DX2 ! ! D25 D(1,3,4,5) -0.0007 estimate D2E/DX2 ! ! D26 D(1,3,4,14) 179.9917 estimate D2E/DX2 ! ! D27 D(13,3,4,5) -179.9923 estimate D2E/DX2 ! ! D28 D(13,3,4,14) 0.0001 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 179.2834 estimate D2E/DX2 ! ! D30 D(3,4,5,10) -57.6541 estimate D2E/DX2 ! ! D31 D(3,4,5,20) 56.6806 estimate D2E/DX2 ! ! D32 D(14,4,5,6) -0.7096 estimate D2E/DX2 ! ! D33 D(14,4,5,10) 122.3528 estimate D2E/DX2 ! ! D34 D(14,4,5,20) -123.3124 estimate D2E/DX2 ! ! D35 D(4,5,10,7) 54.7447 estimate D2E/DX2 ! ! D36 D(4,5,10,11) 177.2663 estimate D2E/DX2 ! ! D37 D(4,5,10,12) -66.3561 estimate D2E/DX2 ! ! D38 D(6,5,10,7) 178.1217 estimate D2E/DX2 ! ! D39 D(6,5,10,11) -59.3567 estimate D2E/DX2 ! ! D40 D(6,5,10,12) 57.0209 estimate D2E/DX2 ! ! D41 D(20,5,10,7) -61.5503 estimate D2E/DX2 ! ! D42 D(20,5,10,11) 60.9713 estimate D2E/DX2 ! ! D43 D(20,5,10,12) 177.3489 estimate D2E/DX2 ! ! D44 D(4,5,20,19) 62.1934 estimate D2E/DX2 ! ! D45 D(4,5,20,21) 178.2771 estimate D2E/DX2 ! ! D46 D(4,5,20,22) -53.7584 estimate D2E/DX2 ! ! D47 D(6,5,20,19) -61.482 estimate D2E/DX2 ! ! D48 D(6,5,20,21) 54.6017 estimate D2E/DX2 ! ! D49 D(6,5,20,22) -177.4338 estimate D2E/DX2 ! ! D50 D(10,5,20,19) 177.3588 estimate D2E/DX2 ! ! D51 D(10,5,20,21) -66.5575 estimate D2E/DX2 ! ! D52 D(10,5,20,22) 61.4071 estimate D2E/DX2 ! ! D53 D(1,7,10,5) -0.0018 estimate D2E/DX2 ! ! D54 D(1,7,10,11) -122.2413 estimate D2E/DX2 ! ! D55 D(1,7,10,12) 120.478 estimate D2E/DX2 ! ! D56 D(8,7,10,5) 122.2378 estimate D2E/DX2 ! ! D57 D(8,7,10,11) -0.0017 estimate D2E/DX2 ! ! D58 D(8,7,10,12) -117.2824 estimate D2E/DX2 ! ! D59 D(9,7,10,5) -120.4816 estimate D2E/DX2 ! ! D60 D(9,7,10,11) 117.2789 estimate D2E/DX2 ! ! D61 D(9,7,10,12) -0.0018 estimate D2E/DX2 ! ! D62 D(16,15,18,22) 138.8377 estimate D2E/DX2 ! ! D63 D(17,15,18,22) -94.2816 estimate D2E/DX2 ! ! D64 D(19,15,18,22) 24.2993 estimate D2E/DX2 ! ! D65 D(16,15,19,20) -138.8401 estimate D2E/DX2 ! ! D66 D(17,15,19,20) 94.2791 estimate D2E/DX2 ! ! D67 D(18,15,19,20) -24.3016 estimate D2E/DX2 ! ! D68 D(15,18,22,1) 103.9866 estimate D2E/DX2 ! ! D69 D(15,18,22,20) -14.803 estimate D2E/DX2 ! ! D70 D(15,18,22,23) -135.0672 estimate D2E/DX2 ! ! D71 D(15,19,20,5) -103.9813 estimate D2E/DX2 ! ! D72 D(15,19,20,21) 135.0725 estimate D2E/DX2 ! ! D73 D(15,19,20,22) 14.8085 estimate D2E/DX2 ! ! D74 D(5,20,22,1) -0.0027 estimate D2E/DX2 ! ! D75 D(5,20,22,18) 120.1408 estimate D2E/DX2 ! ! D76 D(5,20,22,23) -126.7251 estimate D2E/DX2 ! ! D77 D(19,20,22,1) -120.1468 estimate D2E/DX2 ! ! D78 D(19,20,22,18) -0.0033 estimate D2E/DX2 ! ! D79 D(19,20,22,23) 113.1308 estimate D2E/DX2 ! ! D80 D(21,20,22,1) 126.7195 estimate D2E/DX2 ! ! D81 D(21,20,22,18) -113.137 estimate D2E/DX2 ! ! D82 D(21,20,22,23) -0.0029 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 0.765479 -1.302405 0.094018 2 1 0 0.748733 -2.408475 0.139616 3 6 0 0.649320 -0.670895 1.465492 4 6 0 0.649317 0.670461 1.465673 5 6 0 0.765491 1.302346 0.094372 6 1 0 0.748748 2.408404 0.140275 7 6 0 2.078396 -0.773221 -0.548417 8 1 0 2.189047 -1.165184 -1.573200 9 1 0 2.942907 -1.155932 0.022519 10 6 0 2.078416 0.773330 -0.548183 11 1 0 2.189108 1.165600 -1.572844 12 1 0 2.942918 1.155847 0.022895 13 1 0 0.575893 -1.309903 2.330803 14 1 0 0.575889 1.309233 2.331158 15 6 0 -2.285058 0.000021 0.342997 16 1 0 -3.349276 0.000055 0.069083 17 1 0 -2.063837 -0.000072 1.420230 18 8 0 -1.683318 -1.152265 -0.277111 19 8 0 -1.683297 1.152391 -0.276922 20 6 0 -0.390654 0.779416 -0.801496 21 1 0 -0.372208 1.233772 -1.809823 22 6 0 -0.390687 -0.779220 -0.801675 23 1 0 -0.372312 -1.233346 -1.810107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.514344 2.187925 0.000000 4 C 2.405646 3.353827 1.341356 0.000000 5 C 2.604751 3.711135 2.405649 1.514345 0.000000 6 H 3.711135 4.816879 3.353829 2.187924 1.107137 7 C 1.554513 2.217081 2.471550 2.860602 2.538676 8 H 2.196586 2.560081 3.442198 3.869769 3.300911 9 H 2.183520 2.529224 2.752812 3.267868 3.284727 10 C 2.538681 3.516391 2.860592 2.471542 1.554512 11 H 3.300939 4.216777 3.869773 3.442195 2.196587 12 H 3.284707 4.187178 3.267823 2.752783 2.183520 13 H 2.244818 2.457241 1.078186 2.162333 3.444041 14 H 3.444037 4.319037 2.162331 1.078186 2.244818 15 C 3.326271 3.878931 3.212584 3.212545 3.326216 16 H 4.316044 4.753911 4.288228 4.288199 4.316006 17 H 3.385253 3.918026 2.795223 2.795154 3.385157 18 O 2.481307 2.768862 2.951200 3.435231 3.487088 19 O 3.487137 4.332210 3.435328 2.951268 2.481312 20 C 2.544124 3.513765 2.885166 2.496691 1.553289 21 H 3.369145 4.280512 3.924151 3.477026 2.219239 22 C 1.553290 2.199722 2.496677 2.885143 2.544124 23 H 2.219241 2.537536 3.477015 3.924149 3.369179 6 7 8 9 10 6 H 0.000000 7 C 3.516390 0.000000 8 H 4.216751 1.102751 0.000000 9 H 4.187206 1.104452 1.764854 0.000000 10 C 2.217083 1.546551 2.195617 2.189771 0.000000 11 H 2.560073 2.195617 2.330784 2.915974 1.102750 12 H 2.529241 2.189771 2.915995 2.311779 1.104451 13 H 4.319039 3.291725 4.226636 3.309779 3.858237 14 H 2.457239 3.858250 4.895818 4.124273 3.291714 15 C 3.878838 4.520205 5.004711 5.363819 4.520190 16 H 4.753842 5.517145 5.893038 6.397659 5.517138 17 H 3.917866 4.650960 5.329646 5.325138 4.650920 18 O 4.332150 3.790485 4.083531 4.635919 4.234624 19 O 2.768838 4.234622 4.695374 5.178782 3.790482 20 C 2.199721 2.927617 3.321423 3.941726 2.482038 21 H 2.537555 3.409491 3.517244 4.478633 2.794513 22 C 3.513763 2.482045 2.720156 3.454570 2.927651 23 H 4.280550 2.794557 2.573195 3.788824 3.409585 11 12 13 14 15 11 H 0.000000 12 H 1.764853 0.000000 13 H 4.895818 4.124217 0.000000 14 H 4.226622 3.309748 2.619136 0.000000 15 C 5.004716 5.363780 3.721870 3.721806 0.000000 16 H 5.893057 6.397632 4.715752 4.715703 1.098903 17 H 5.329618 5.325062 3.084311 3.084189 1.099713 18 O 4.695435 5.178749 3.453998 4.238638 1.440274 19 O 4.083517 4.635921 4.238757 3.454070 1.440268 20 C 2.720163 3.454566 3.887257 3.320908 2.346505 21 H 2.573159 3.788798 4.951158 4.248801 3.133013 22 C 3.321501 3.941741 3.320891 3.887229 2.346515 23 H 3.517401 4.478715 4.248775 4.951148 3.132993 16 17 18 19 20 16 H 0.000000 17 H 1.864927 0.000000 18 O 2.055020 2.086459 0.000000 19 O 2.055014 2.086458 2.304656 0.000000 20 C 3.180999 2.888461 2.382719 1.444027 0.000000 21 H 3.730319 3.849314 3.124322 2.018753 1.106121 22 C 3.180996 2.888488 1.444031 2.382714 1.558636 23 H 3.730274 3.849324 2.018759 3.124273 2.251409 21 22 23 21 H 0.000000 22 C 2.251409 0.000000 23 H 2.467118 1.106121 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724313 -1.302380 0.099092 2 1 0 0.707391 -2.408446 0.144715 3 6 0 0.602105 -0.670750 1.469984 4 6 0 0.602072 0.670606 1.470045 5 6 0 0.724266 1.302371 0.099212 6 1 0 0.707296 2.408433 0.144941 7 6 0 2.040033 -0.773224 -0.537606 8 1 0 2.155202 -1.165276 -1.561857 9 1 0 2.902032 -1.155864 0.037163 10 6 0 2.040018 0.773327 -0.537511 11 1 0 2.155210 1.165508 -1.561710 12 1 0 2.901990 1.155915 0.037332 13 1 0 0.524885 -1.309682 2.335021 14 1 0 0.524821 1.309454 2.335141 15 6 0 -2.327319 -0.000001 0.334525 16 1 0 -3.390321 -0.000015 0.055930 17 1 0 -2.110841 0.000008 1.412721 18 8 0 -1.722830 -1.152329 -0.282825 19 8 0 -1.722861 1.152327 -0.282843 20 6 0 -0.427913 0.779334 -0.801689 21 1 0 -0.405040 1.233601 -1.809966 22 6 0 -0.427911 -0.779302 -0.801728 23 1 0 -0.405088 -1.233517 -1.810029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267713 1.1685055 1.0611430 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.368753915357 -2.461141667609 0.187255821209 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.368753915357 -2.461141667609 0.187255821209 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.368753915357 -2.461141667609 0.187255821209 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.368753915357 -2.461141667609 0.187255821209 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.336776077981 -4.551304034526 0.273471001490 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 1.336776077981 -4.551304034526 0.273471001490 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.137814182786 -1.267533377175 2.777867778445 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 1.137814182786 -1.267533377175 2.777867778445 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 1.137814182786 -1.267533377175 2.777867778445 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.137814182786 -1.267533377175 2.777867778445 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 1.137750675491 1.267262129227 2.777982331765 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 1.137750675491 1.267262129227 2.777982331765 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 1.137750675491 1.267262129227 2.777982331765 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 1.137750675491 1.267262129227 2.777982331765 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.368664256165 2.461124406193 0.187483180037 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 16 SP 3 bf 49 - 52 1.368664256165 2.461124406193 0.187483180037 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 17 SP 1 bf 53 - 56 1.368664256165 2.461124406193 0.187483180037 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.368664256165 2.461124406193 0.187483180037 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.336596648707 4.551278164093 0.273899627187 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.336596648707 4.551278164093 0.273899627187 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.855104400117 -1.461181540560 -1.015928747680 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.855104400117 -1.461181540560 -1.015928747680 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.855104400117 -1.461181540560 -1.015928747680 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.855104400117 -1.461181540560 -1.015928747680 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.072742109920 -2.202053117339 -2.951482441442 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.072742109920 -2.202053117339 -2.951482441442 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.484045166226 -2.184266854557 0.070228566991 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.484045166226 -2.184266854557 0.070228566991 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.855075297745 1.461376327983 -1.015748644251 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.855075297745 1.461376327983 -1.015748644251 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.855075297745 1.461376327983 -1.015748644251 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.855075297745 1.461376327983 -1.015748644251 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.072756535539 2.202490361660 -2.951204438035 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.072756535539 2.202490361660 -2.951204438035 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.483965738264 2.184362380692 0.070547171451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.483965738264 2.184362380692 0.070547171451 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.991888593912 -2.474940054496 4.412550406300 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 0.991888593912 -2.474940054496 4.412550406300 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.991768086952 2.474509729098 4.412777082444 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 0.991768086952 2.474509729098 4.412777082444 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.397995211139 -0.000001444422 0.632161022906 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 -4.397995211139 -0.000001444422 0.632161022906 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 -4.397995211139 -0.000001444422 0.632161022906 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.397995211139 -0.000001444422 0.632161022906 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -6.406778139046 -0.000029078965 0.105692421661 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -6.406778139046 -0.000029078965 0.105692421661 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -3.988911569015 0.000014736277 2.669656574351 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 -3.988911569015 0.000014736277 2.669656574351 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 -3.255676550258 -2.177585720253 -0.534461809260 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 O18 Shell 50 SP 3 bf 127 - 130 -3.255676550258 -2.177585720253 -0.534461809260 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 O18 Shell 51 SP 1 bf 131 - 134 -3.255676550258 -2.177585720253 -0.534461809260 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 -3.255676550258 -2.177585720253 -0.534461809260 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.255735226707 2.177582964561 -0.534495289117 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.255735226707 2.177582964561 -0.534495289117 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.255735226707 2.177582964561 -0.534495289117 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.255735226707 2.177582964561 -0.534495289117 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -0.808639048291 1.472728758169 -1.514972641894 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 C20 Shell 58 SP 3 bf 157 - 160 -0.808639048291 1.472728758169 -1.514972641894 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 C20 Shell 59 SP 1 bf 161 - 164 -0.808639048291 1.472728758169 -1.514972641894 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -0.808639048291 1.472728758169 -1.514972641894 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.765414257333 2.331167151950 -3.420339691951 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -0.765414257333 2.331167151950 -3.420339691951 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -0.808634462027 -1.472666441832 -1.515046870216 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 C22 Shell 64 SP 3 bf 174 - 177 -0.808634462027 -1.472666441832 -1.515046870216 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 C22 Shell 65 SP 1 bf 178 - 181 -0.808634462027 -1.472666441832 -1.515046870216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -0.808634462027 -1.472666441832 -1.515046870216 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.765504813614 -2.331010238192 -3.420458875354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.765504813614 -2.331010238192 -3.420458875354 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3251014564 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580883065 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -- -19.14341 -19.14341 -10.27084 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18902 -10.18417 Alpha occ. eigenvalues -- -10.18334 -1.06213 -0.97497 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74898 -0.74083 -0.63563 -0.60866 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52567 -0.49640 -0.49606 -0.47689 Alpha occ. eigenvalues -- -0.46104 -0.43033 -0.42454 -0.41245 -0.39978 Alpha occ. eigenvalues -- -0.38817 -0.38000 -0.37525 -0.34913 -0.34164 Alpha occ. eigenvalues -- -0.31703 -0.30652 -0.30442 -0.26326 -0.25403 Alpha occ. eigenvalues -- -0.23235 Alpha virt. eigenvalues -- 0.01468 0.07639 0.09035 0.11844 0.12077 Alpha virt. eigenvalues -- 0.13778 0.13863 0.14086 0.15927 0.16032 Alpha virt. eigenvalues -- 0.16431 0.18113 0.18331 0.19331 0.20293 Alpha virt. eigenvalues -- 0.20967 0.22028 0.22515 0.23252 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28705 0.30589 0.34317 0.40802 Alpha virt. eigenvalues -- 0.41241 0.48272 0.50676 0.52664 0.53342 Alpha virt. eigenvalues -- 0.53511 0.56045 0.56511 0.58060 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61546 0.63617 0.64232 0.65557 Alpha virt. eigenvalues -- 0.68553 0.68664 0.70677 0.73107 0.74867 Alpha virt. eigenvalues -- 0.79250 0.80391 0.81909 0.82142 0.84062 Alpha virt. eigenvalues -- 0.84230 0.85033 0.85248 0.85973 0.86771 Alpha virt. eigenvalues -- 0.88533 0.89104 0.90073 0.91519 0.93324 Alpha virt. eigenvalues -- 0.94717 0.95287 0.97205 0.98272 1.01667 Alpha virt. eigenvalues -- 1.06267 1.10864 1.11564 1.14425 1.17304 Alpha virt. eigenvalues -- 1.19073 1.21368 1.26268 1.28326 1.30325 Alpha virt. eigenvalues -- 1.39400 1.39412 1.47837 1.49006 1.50907 Alpha virt. eigenvalues -- 1.58492 1.62197 1.64351 1.68466 1.70449 Alpha virt. eigenvalues -- 1.70814 1.71068 1.74884 1.75290 1.76006 Alpha virt. eigenvalues -- 1.80422 1.82677 1.83050 1.86329 1.86749 Alpha virt. eigenvalues -- 1.92176 1.95441 1.96234 1.96547 1.98437 Alpha virt. eigenvalues -- 2.02636 2.03306 2.05960 2.06032 2.10103 Alpha virt. eigenvalues -- 2.10361 2.13483 2.20944 2.21952 2.22757 Alpha virt. eigenvalues -- 2.24036 2.27063 2.28975 2.30037 2.36046 Alpha virt. eigenvalues -- 2.39337 2.40484 2.43587 2.43839 2.46783 Alpha virt. eigenvalues -- 2.47801 2.54199 2.59407 2.61405 2.65754 Alpha virt. eigenvalues -- 2.66278 2.69368 2.69570 2.70079 2.74804 Alpha virt. eigenvalues -- 2.77566 2.84213 2.86887 2.89192 2.92692 Alpha virt. eigenvalues -- 2.97424 3.13483 4.00047 4.17344 4.18038 Alpha virt. eigenvalues -- 4.26847 4.30004 4.42923 4.43135 4.56418 Alpha virt. eigenvalues -- 4.56631 4.71887 4.98220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14341 -19.14341 -10.27084 -10.23984 -10.23966 1 1 C 1S -0.00001 0.00001 0.00005 0.00134 0.00133 2 2S -0.00005 0.00008 0.00020 -0.00023 -0.00047 3 2PX 0.00004 -0.00006 0.00003 0.00007 -0.00021 4 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 5 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00030 6 3S -0.00014 -0.00001 -0.00135 0.00342 0.00607 7 3PX -0.00016 0.00036 0.00021 -0.00180 -0.00276 8 3PY 0.00000 -0.00016 -0.00074 0.00048 0.00162 9 3PZ 0.00004 -0.00026 -0.00046 -0.00055 -0.00019 10 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 11 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 12 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 13 4XY -0.00001 0.00003 0.00003 -0.00002 -0.00008 14 4XZ 0.00002 -0.00001 0.00003 -0.00006 -0.00006 15 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 16 2 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 17 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 18 3 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 19 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 20 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00004 21 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 22 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 23 3S 0.00021 0.00021 0.00100 -0.00004 0.00294 24 3PX -0.00004 -0.00002 -0.00004 0.00002 -0.00005 25 3PY 0.00008 0.00006 -0.00010 0.00043 0.00226 26 3PZ -0.00007 -0.00018 -0.00052 -0.00039 -0.00102 27 4XX -0.00005 0.00000 -0.00011 -0.00009 -0.00016 28 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 29 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 30 4XY -0.00002 0.00001 0.00001 -0.00006 -0.00009 31 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 32 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 33 4 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 34 2S 0.00000 -0.00006 -0.00013 -0.00027 0.00058 35 2PX -0.00004 -0.00001 0.00006 0.00001 0.00004 36 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 37 2PZ -0.00002 0.00001 0.00002 0.00016 -0.00024 38 3S -0.00013 0.00026 0.00100 -0.00004 -0.00294 39 3PX 0.00003 -0.00003 -0.00004 0.00002 0.00005 40 3PY 0.00005 -0.00008 0.00010 -0.00044 0.00226 41 3PZ 0.00001 -0.00020 -0.00052 -0.00039 0.00102 42 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 43 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 44 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 45 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 46 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 47 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 48 5 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 49 2S 0.00007 0.00006 0.00020 -0.00024 0.00047 50 2PX -0.00006 -0.00004 0.00003 0.00007 0.00021 51 2PY -0.00002 0.00000 -0.00003 0.00004 -0.00002 52 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 53 3S 0.00013 -0.00006 -0.00135 0.00343 -0.00606 54 3PX 0.00027 0.00029 0.00021 -0.00181 0.00275 55 3PY 0.00005 0.00015 0.00074 -0.00048 0.00162 56 3PZ -0.00012 -0.00023 -0.00046 -0.00055 0.00019 57 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 58 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 59 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 60 4XY -0.00002 -0.00002 -0.00003 0.00002 -0.00008 61 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 62 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 63 6 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 64 2S -0.00004 -0.00005 -0.00021 0.00004 -0.00002 65 7 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 66 2S -0.00009 0.00011 -0.00005 -0.00016 -0.00019 67 2PX 0.00003 -0.00003 0.00000 0.00010 0.00014 68 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 69 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 70 3S 0.00057 -0.00058 0.00020 0.00045 0.00043 71 3PX -0.00038 0.00033 -0.00024 -0.00040 -0.00083 72 3PY 0.00009 0.00006 0.00011 -0.00009 -0.00040 73 3PZ -0.00011 0.00004 -0.00002 -0.00039 -0.00080 74 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 75 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00008 76 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 77 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 78 4XZ -0.00001 0.00001 -0.00002 0.00004 0.00005 79 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 80 8 H 1S -0.00005 0.00005 -0.00003 -0.00005 -0.00010 81 2S -0.00003 0.00004 0.00000 -0.00036 -0.00049 82 9 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 83 2S 0.00012 -0.00008 0.00009 0.00041 0.00059 84 10 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 85 2S 0.00012 0.00008 -0.00005 -0.00016 0.00019 86 2PX -0.00003 -0.00002 0.00000 0.00010 -0.00014 87 2PY 0.00000 -0.00002 0.00002 0.00002 0.00004 88 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 89 3S -0.00073 -0.00036 0.00020 0.00045 -0.00043 90 3PX 0.00047 0.00018 -0.00024 -0.00041 0.00083 91 3PY 0.00007 -0.00009 -0.00011 0.00009 -0.00040 92 3PZ 0.00012 0.00000 -0.00002 -0.00040 0.00080 93 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 94 4YY 0.00004 0.00003 -0.00002 -0.00005 0.00008 95 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 96 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 97 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 98 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 99 11 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 100 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 101 12 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 102 2S -0.00014 -0.00004 0.00009 0.00041 -0.00059 103 13 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 104 2S 0.00001 0.00009 0.00000 0.00027 0.00062 105 14 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 106 2S 0.00002 0.00008 0.00000 0.00027 -0.00062 107 15 C 1S 0.00000 0.00003 0.99308 0.00008 0.00000 108 2S 0.00006 0.00033 0.04860 -0.00070 0.00000 109 2PX 0.00003 0.00017 0.00070 -0.00006 0.00000 110 2PY 0.00040 -0.00007 0.00000 0.00000 0.00018 111 2PZ -0.00004 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00050 -0.00290 -0.01440 0.00286 0.00000 113 3PX -0.00010 -0.00056 -0.00115 0.00175 0.00000 114 3PY -0.00109 0.00019 0.00000 0.00000 0.00002 115 3PZ 0.00013 0.00077 0.00023 -0.00023 0.00000 116 4XX 0.00002 0.00012 -0.00870 0.00004 0.00000 117 4YY 0.00007 0.00040 -0.00876 -0.00007 0.00000 118 4ZZ 0.00002 0.00013 -0.00873 -0.00012 0.00000 119 4XY 0.00014 -0.00002 0.00000 0.00000 0.00001 120 4XZ -0.00002 -0.00009 0.00003 -0.00019 0.00000 121 4YZ -0.00018 0.00003 0.00000 0.00000 0.00002 122 16 H 1S 0.00003 0.00018 -0.00020 0.00000 0.00000 123 2S 0.00002 0.00011 0.00232 0.00037 0.00000 124 17 H 1S 0.00003 0.00015 -0.00003 -0.00020 0.00000 125 2S -0.00001 -0.00004 0.00288 -0.00057 0.00000 126 18 O 1S -0.57333 0.81042 -0.00010 -0.00007 -0.00018 127 2S -0.01481 0.02101 -0.00015 -0.00012 -0.00066 128 2PX -0.00020 0.00028 0.00009 -0.00008 -0.00006 129 2PY -0.00047 0.00063 -0.00002 0.00000 -0.00002 130 2PZ -0.00006 0.00010 -0.00005 0.00006 -0.00001 131 3S -0.00760 0.01070 0.00201 0.00121 0.00548 132 3PX -0.00032 0.00024 -0.00064 0.00060 0.00151 133 3PY -0.00014 0.00043 0.00003 -0.00034 0.00063 134 3PZ 0.00007 -0.00008 0.00033 -0.00035 -0.00001 135 4XX 0.00476 -0.00670 -0.00025 -0.00036 -0.00056 136 4YY 0.00473 -0.00678 -0.00052 -0.00004 -0.00048 137 4ZZ 0.00474 -0.00669 -0.00010 -0.00017 -0.00041 138 4XY -0.00001 0.00000 0.00015 -0.00008 -0.00009 139 4XZ 0.00000 0.00004 0.00016 0.00020 0.00026 140 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 141 19 O 1S 0.81042 0.57333 -0.00010 -0.00007 0.00018 142 2S 0.02096 0.01488 -0.00015 -0.00012 0.00066 143 2PX 0.00028 0.00020 0.00009 -0.00008 0.00006 144 2PY -0.00065 -0.00044 0.00002 0.00000 -0.00002 145 2PZ 0.00009 0.00008 -0.00005 0.00006 0.00001 146 3S 0.01073 0.00756 0.00201 0.00123 -0.00547 147 3PX 0.00039 0.00012 -0.00064 0.00060 -0.00151 148 3PY -0.00028 -0.00036 -0.00003 0.00034 0.00063 149 3PZ -0.00009 -0.00005 0.00033 -0.00035 0.00000 150 4XX -0.00672 -0.00473 -0.00025 -0.00036 0.00055 151 4YY -0.00672 -0.00482 -0.00052 -0.00004 0.00048 152 4ZZ -0.00670 -0.00473 -0.00010 -0.00017 0.00041 153 4XY -0.00001 0.00001 -0.00015 0.00008 -0.00009 154 4XZ 0.00001 0.00004 0.00016 0.00020 -0.00026 155 4YZ 0.00003 0.00001 0.00023 0.00000 0.00009 156 20 C 1S 0.00001 -0.00001 -0.00021 0.70316 -0.70166 157 2S 0.00011 0.00012 -0.00042 0.03511 -0.03639 158 2PX -0.00027 -0.00015 0.00001 -0.00037 0.00025 159 2PY 0.00011 0.00008 0.00015 -0.00010 -0.00003 160 2PZ 0.00011 0.00005 -0.00003 0.00039 -0.00046 161 3S -0.00171 -0.00084 0.00126 -0.01067 0.02554 162 3PX 0.00142 0.00048 -0.00063 -0.00022 0.00000 163 3PY -0.00033 -0.00033 -0.00049 -0.00072 -0.00484 164 3PZ -0.00040 0.00001 0.00087 -0.00159 0.00468 165 4XX 0.00022 0.00010 0.00008 -0.00614 0.00584 166 4YY 0.00010 0.00000 -0.00008 -0.00640 0.00576 167 4ZZ 0.00005 0.00002 -0.00008 -0.00608 0.00568 168 4XY -0.00007 -0.00006 0.00004 -0.00005 -0.00001 169 4XZ -0.00007 -0.00004 -0.00013 -0.00006 0.00004 170 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 171 21 H 1S 0.00009 0.00007 0.00005 -0.00019 -0.00013 172 2S 0.00001 0.00010 0.00024 0.00151 -0.00098 173 22 C 1S -0.00001 0.00000 -0.00021 0.70130 0.70352 174 2S -0.00006 0.00015 -0.00042 0.03501 0.03648 175 2PX 0.00020 -0.00023 0.00001 -0.00037 -0.00025 176 2PY 0.00007 -0.00011 -0.00015 0.00010 -0.00003 177 2PZ -0.00009 0.00008 -0.00003 0.00038 0.00046 178 3S 0.00133 -0.00136 0.00126 -0.01060 -0.02557 179 3PX -0.00118 0.00093 -0.00063 -0.00022 0.00000 180 3PY -0.00020 0.00042 0.00049 0.00073 -0.00484 181 3PZ 0.00038 -0.00012 0.00087 -0.00158 -0.00469 182 4XX -0.00017 0.00017 0.00008 -0.00612 -0.00586 183 4YY -0.00009 0.00003 -0.00008 -0.00638 -0.00578 184 4ZZ -0.00004 0.00003 -0.00008 -0.00606 -0.00570 185 4XY -0.00005 0.00008 -0.00004 0.00005 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130 2PZ 1.06443 131 3S 1.03008 132 3PX 0.48959 133 3PY 0.57320 134 3PZ 0.63252 135 4XX 0.00534 136 4YY -0.00317 137 4ZZ -0.01075 138 4XY 0.00716 139 4XZ 0.00326 140 4YZ 0.00528 141 19 O 1S 1.99239 142 2S 0.89556 143 2PX 0.87845 144 2PY 0.95677 145 2PZ 1.06443 146 3S 1.03008 147 3PX 0.48959 148 3PY 0.57319 149 3PZ 0.63252 150 4XX 0.00534 151 4YY -0.00317 152 4ZZ -0.01075 153 4XY 0.00716 154 4XZ 0.00326 155 4YZ 0.00528 156 20 C 1S 1.99266 157 2S 0.69857 158 2PX 0.59774 159 2PY 0.70488 160 2PZ 0.70609 161 3S 0.49677 162 3PX 0.13690 163 3PY 0.23533 164 3PZ 0.25950 165 4XX 0.00477 166 4YY -0.00008 167 4ZZ 0.00621 168 4XY 0.01015 169 4XZ 0.01424 170 4YZ 0.00822 171 21 H 1S 0.53439 172 2S 0.32837 173 22 C 1S 1.99266 174 2S 0.69857 175 2PX 0.59775 176 2PY 0.70487 177 2PZ 0.70609 178 3S 0.49677 179 3PX 0.13690 180 3PY 0.23532 181 3PZ 0.25950 182 4XX 0.00477 183 4YY -0.00008 184 4ZZ 0.00621 185 4XY 0.01015 186 4XZ 0.01424 187 4YZ 0.00822 188 23 H 1S 0.53439 189 2S 0.32837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078516 0.369027 0.358564 -0.042518 0.006104 0.000120 2 H 0.369027 0.605004 -0.036214 0.005949 0.000120 0.000002 3 C 0.358564 -0.036214 4.947432 0.660129 -0.042518 0.005949 4 C -0.042518 0.005949 0.660129 4.947437 0.358568 -0.036214 5 C 0.006104 0.000120 -0.042518 0.358568 5.078515 0.369027 6 H 0.000120 0.000002 0.005949 -0.036214 0.369027 0.605003 7 C 0.324298 -0.035480 -0.031748 -0.031483 -0.043317 0.005141 8 H -0.035467 -0.001910 0.005331 0.000989 0.001162 -0.000145 9 H -0.025618 -0.002446 -0.004828 0.002186 0.001585 -0.000131 10 C -0.043318 0.005141 -0.031482 -0.031749 0.324297 -0.035479 11 H 0.001163 -0.000145 0.000989 0.005331 -0.035467 -0.001910 12 H 0.001584 -0.000131 0.002186 -0.004828 -0.025619 -0.002446 13 H -0.044150 -0.005897 0.369097 -0.046760 0.005174 -0.000128 14 H 0.005174 -0.000128 -0.046760 0.369097 -0.044150 -0.005897 15 C -0.000415 -0.000357 -0.000393 -0.000393 -0.000416 -0.000357 16 H -0.000392 -0.000002 0.000430 0.000430 -0.000392 -0.000002 17 H 0.002862 0.000105 0.001983 0.001986 0.002862 0.000105 18 O -0.050775 0.000559 0.005842 -0.001078 0.000026 -0.000059 19 O 0.000027 -0.000059 -0.001077 0.005840 -0.050773 0.000559 20 C -0.047065 0.005010 -0.027335 -0.026575 0.340551 -0.035641 21 H 0.002811 -0.000146 0.000678 0.005473 -0.057089 -0.003872 22 C 0.340552 -0.035641 -0.026576 -0.027333 -0.047066 0.005010 23 H -0.057089 -0.003872 0.005474 0.000678 0.002811 -0.000145 7 8 9 10 11 12 1 C 0.324298 -0.035467 -0.025618 -0.043318 0.001163 0.001584 2 H -0.035480 -0.001910 -0.002446 0.005141 -0.000145 -0.000131 3 C -0.031748 0.005331 -0.004828 -0.031482 0.000989 0.002186 4 C -0.031483 0.000989 0.002186 -0.031749 0.005331 -0.004828 5 C -0.043317 0.001162 0.001585 0.324297 -0.035467 -0.025619 6 H 0.005141 -0.000145 -0.000131 -0.035479 -0.001910 -0.002446 7 C 5.119549 0.360644 0.365785 0.350678 -0.033266 -0.031498 8 H 0.360644 0.608048 -0.037340 -0.033266 -0.008949 0.004490 9 H 0.365785 -0.037340 0.590314 -0.031498 0.004490 -0.010913 10 C 0.350678 -0.033266 -0.031498 5.119550 0.360644 0.365785 11 H -0.033266 -0.008949 0.004490 0.360644 0.608048 -0.037340 12 H -0.031498 0.004490 -0.010913 0.365785 -0.037340 0.590314 13 H 0.003128 -0.000189 0.000595 -0.000074 0.000019 -0.000019 14 H -0.000074 0.000019 -0.000019 0.003128 -0.000189 0.000595 15 C -0.000066 -0.000004 0.000002 -0.000066 -0.000004 0.000002 16 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 17 H -0.000108 -0.000003 0.000002 -0.000108 -0.000003 0.000002 18 O 0.002981 0.000057 -0.000063 0.000216 0.000001 0.000001 19 O 0.000216 0.000001 0.000001 0.002981 0.000057 -0.000063 20 C -0.015272 0.001406 0.000212 -0.036217 -0.004648 0.003855 21 H 0.000282 -0.000351 0.000020 0.000321 0.005115 -0.000217 22 C -0.036217 -0.004648 0.003855 -0.015272 0.001406 0.000212 23 H 0.000322 0.005115 -0.000217 0.000282 -0.000351 0.000020 13 14 15 16 17 18 1 C -0.044150 0.005174 -0.000415 -0.000392 0.002862 -0.050775 2 H -0.005897 -0.000128 -0.000357 -0.000002 0.000105 0.000559 3 C 0.369097 -0.046760 -0.000393 0.000430 0.001983 0.005842 4 C -0.046760 0.369097 -0.000393 0.000430 0.001986 -0.001078 5 C 0.005174 -0.044150 -0.000416 -0.000392 0.002862 0.000026 6 H -0.000128 -0.005897 -0.000357 -0.000002 0.000105 -0.000059 7 C 0.003128 -0.000074 -0.000066 0.000013 -0.000108 0.002981 8 H -0.000189 0.000019 -0.000004 0.000000 -0.000003 0.000057 9 H 0.000595 -0.000019 0.000002 0.000000 0.000002 -0.000063 10 C -0.000074 0.003128 -0.000066 0.000013 -0.000108 0.000216 11 H 0.000019 -0.000189 -0.000004 0.000000 -0.000003 0.000001 12 H -0.000019 0.000595 0.000002 0.000000 0.000002 0.000001 13 H 0.589151 -0.006060 -0.000154 -0.000003 0.000413 0.000196 14 H -0.006060 0.589152 -0.000154 -0.000003 0.000413 -0.000030 15 C -0.000154 -0.000154 4.665309 0.363572 0.353232 0.254461 16 H -0.000003 -0.000003 0.363572 0.608349 -0.057967 -0.033394 17 H 0.000413 0.000413 0.353232 -0.057967 0.656669 -0.049024 18 O 0.000196 -0.000030 0.254461 -0.033394 -0.049024 8.276422 19 O -0.000030 0.000196 0.254464 -0.033394 -0.049023 -0.048471 20 C 0.000099 0.002319 -0.054726 0.003482 0.000798 -0.036061 21 H 0.000017 -0.000168 0.006333 0.000141 -0.000473 0.002221 22 C 0.002319 0.000099 -0.054727 0.003482 0.000799 0.239085 23 H -0.000168 0.000017 0.006333 0.000141 -0.000473 -0.043017 19 20 21 22 23 1 C 0.000027 -0.047065 0.002811 0.340552 -0.057089 2 H -0.000059 0.005010 -0.000146 -0.035641 -0.003872 3 C -0.001077 -0.027335 0.000678 -0.026576 0.005474 4 C 0.005840 -0.026575 0.005473 -0.027333 0.000678 5 C -0.050773 0.340551 -0.057089 -0.047066 0.002811 6 H 0.000559 -0.035641 -0.003872 0.005010 -0.000145 7 C 0.000216 -0.015272 0.000282 -0.036217 0.000322 8 H 0.000001 0.001406 -0.000351 -0.004648 0.005115 9 H 0.000001 0.000212 0.000020 0.003855 -0.000217 10 C 0.002981 -0.036217 0.000321 -0.015272 0.000282 11 H 0.000057 -0.004648 0.005115 0.001406 -0.000351 12 H -0.000063 0.003855 -0.000217 0.000212 0.000020 13 H -0.000030 0.000099 0.000017 0.002319 -0.000168 14 H 0.000196 0.002319 -0.000168 0.000099 0.000017 15 C 0.254464 -0.054726 0.006333 -0.054727 0.006333 16 H -0.033394 0.003482 0.000141 0.003482 0.000141 17 H -0.049023 0.000798 -0.000473 0.000799 -0.000473 18 O -0.048471 -0.036061 0.002221 0.239085 -0.043017 19 O 8.276414 0.239087 -0.043017 -0.036063 0.002221 20 C 0.239087 4.900527 0.365957 0.324456 -0.032273 21 H -0.043017 0.365957 0.615912 -0.032272 -0.004916 22 C -0.036063 0.324456 -0.032272 4.900527 0.365956 23 H 0.002221 -0.032273 -0.004916 0.365956 0.615915 Mulliken charges: 1 1 C -0.143993 2 H 0.131512 3 C -0.115153 4 C -0.115162 5 C -0.143993 6 H 0.131512 7 C -0.274509 8 H 0.135012 9 H 0.144028 10 C -0.274507 11 H 0.135012 12 H 0.144028 13 H 0.133423 14 H 0.133423 15 C 0.208524 16 H 0.145497 17 H 0.134951 18 O -0.520097 19 O -0.520093 20 C 0.128054 21 H 0.137239 22 C 0.128056 23 H 0.137238 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012481 3 C 0.018270 4 C 0.018261 5 C -0.012481 7 C 0.004531 10 C 0.004532 15 C 0.488972 18 O -0.520097 19 O -0.520093 20 C 0.265293 22 C 0.265294 Electronic spatial extent (au): = 1341.9650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7048 Y= 0.0000 Z= 0.1957 Tot= 1.7160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1399 YY= -66.7182 ZZ= -62.0006 XY= 0.0000 XZ= -2.0650 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1870 YY= -1.7653 ZZ= 2.9523 XY= 0.0000 XZ= -2.0650 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8260 YYY= -0.0003 ZZZ= -1.9696 XYY= 6.9990 XXY= -0.0004 XXZ= 3.5849 XZZ= -5.4041 YZZ= 0.0002 YYZ= 1.8700 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.1718 YYYY= -449.9127 ZZZZ= -349.9177 XXXY= 0.0005 XXXZ= -5.3089 YYYX= -0.0009 YYYZ= -0.0007 ZZZX= 2.1542 ZZZY= 0.0001 XXYY= -251.5208 XXZZ= -221.4171 YYZZ= -127.8584 XXYZ= 0.0003 YYXZ= 1.2659 ZZXY= 0.0002 N-N= 6.733251014564D+02 E-N=-2.511866321955D+03 KE= 4.957985563312D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143415 29.026996 2 O -19.143410 29.026843 3 O -10.270835 15.889647 4 O -10.239836 15.887613 5 O -10.239657 15.895888 6 O -10.194632 15.894948 7 O -10.194605 15.886115 8 O -10.189208 15.882905 9 O -10.189017 15.889561 10 O -10.184170 15.875328 11 O -10.183335 15.888555 12 O -1.062127 2.255852 13 O -0.974966 2.721630 14 O -0.862049 1.367207 15 O -0.749313 1.502921 16 O -0.748980 1.587995 17 O -0.740833 1.500612 18 O -0.635631 1.702705 19 O -0.608664 1.633323 20 O -0.593041 1.371618 21 O -0.591980 1.505073 22 O -0.525670 0.966303 23 O -0.496404 1.162406 24 O -0.496063 1.535563 25 O -0.476890 1.403835 26 O -0.461040 1.154454 27 O -0.430328 1.515954 28 O -0.424542 1.175997 29 O -0.412449 1.269276 30 O -0.399779 1.304866 31 O -0.388173 1.491192 32 O -0.379998 1.268911 33 O -0.375251 1.496566 34 O -0.349126 1.575330 35 O -0.341643 1.545976 36 O -0.317033 2.238114 37 O -0.306517 1.453955 38 O -0.304421 1.567246 39 O -0.263259 1.625340 40 O -0.254034 2.189125 41 O -0.232349 1.765535 42 V 0.014677 1.386286 43 V 0.076395 0.914493 44 V 0.090351 1.350502 45 V 0.118439 0.915295 46 V 0.120770 1.821514 47 V 0.137780 1.089400 48 V 0.138630 1.095851 49 V 0.140857 1.171753 50 V 0.159269 1.440608 51 V 0.160325 1.267800 52 V 0.164306 1.639913 53 V 0.181128 1.309297 54 V 0.183306 1.196222 55 V 0.193306 1.293942 56 V 0.202929 1.870023 57 V 0.209666 1.605312 58 V 0.220284 1.616442 59 V 0.225150 1.276221 60 V 0.232524 2.126746 61 V 0.239156 1.404251 62 V 0.253660 1.723326 63 V 0.287048 2.018235 64 V 0.305888 2.091313 65 V 0.343175 1.933499 66 V 0.408019 2.416432 67 V 0.412410 1.911448 68 V 0.482724 1.607370 69 V 0.506755 2.121704 70 V 0.526643 1.947052 71 V 0.533422 1.863128 72 V 0.535114 2.535272 73 V 0.560446 2.154916 74 V 0.565106 2.154461 75 V 0.580601 1.929081 76 V 0.598597 2.466241 77 V 0.604597 2.212290 78 V 0.615457 2.524666 79 V 0.636170 2.136181 80 V 0.642319 2.751989 81 V 0.655570 2.566380 82 V 0.685534 2.595570 83 V 0.686638 2.198789 84 V 0.706766 2.311123 85 V 0.731073 2.093492 86 V 0.748671 2.238982 87 V 0.792503 2.422577 88 V 0.803909 2.457689 89 V 0.819090 2.390769 90 V 0.821415 2.793029 91 V 0.840620 2.596863 92 V 0.842299 2.616363 93 V 0.850325 2.702579 94 V 0.852483 2.618484 95 V 0.859725 2.394237 96 V 0.867709 2.727281 97 V 0.885334 2.434872 98 V 0.891045 2.855254 99 V 0.900735 2.621216 100 V 0.915191 2.574274 101 V 0.933238 2.635401 102 V 0.947170 2.713519 103 V 0.952869 2.742771 104 V 0.972050 2.645168 105 V 0.982722 2.469622 106 V 1.016674 2.588736 107 V 1.062674 2.432673 108 V 1.108635 2.952197 109 V 1.115640 2.581771 110 V 1.144253 2.618572 111 V 1.173039 2.461308 112 V 1.190731 2.701436 113 V 1.213678 2.297648 114 V 1.262684 2.376023 115 V 1.283258 2.652861 116 V 1.303249 2.448384 117 V 1.393999 2.986696 118 V 1.394120 2.855895 119 V 1.478371 2.625368 120 V 1.490057 2.640730 121 V 1.509070 2.692686 122 V 1.584925 2.838604 123 V 1.621972 2.816998 124 V 1.643510 2.806446 125 V 1.684662 2.915509 126 V 1.704494 2.921805 127 V 1.708140 3.022769 128 V 1.710684 3.001151 129 V 1.748838 3.081481 130 V 1.752902 3.012243 131 V 1.760062 3.011685 132 V 1.804224 3.119415 133 V 1.826767 3.127546 134 V 1.830497 3.007645 135 V 1.863289 3.133311 136 V 1.867491 3.529117 137 V 1.921762 3.403320 138 V 1.954411 3.383142 139 V 1.962342 3.270932 140 V 1.965468 3.699302 141 V 1.984368 3.633620 142 V 2.026361 3.627951 143 V 2.033060 3.576833 144 V 2.059602 3.697382 145 V 2.060322 3.434585 146 V 2.101029 3.471346 147 V 2.103614 3.448336 148 V 2.134826 3.675248 149 V 2.209436 3.850230 150 V 2.219515 3.607746 151 V 2.227572 3.692503 152 V 2.240359 3.930802 153 V 2.270631 3.665474 154 V 2.289749 3.602988 155 V 2.300373 3.684875 156 V 2.360457 3.795213 157 V 2.393372 3.830292 158 V 2.404843 3.767165 159 V 2.435868 3.868703 160 V 2.438388 3.879678 161 V 2.467825 3.905147 162 V 2.478009 3.933623 163 V 2.541988 4.019403 164 V 2.594072 4.087224 165 V 2.614047 4.249927 166 V 2.657537 4.208834 167 V 2.662777 4.128855 168 V 2.693676 4.168535 169 V 2.695698 4.199934 170 V 2.700791 4.188594 171 V 2.748037 4.371879 172 V 2.775658 4.305767 173 V 2.842128 4.449063 174 V 2.868875 4.656511 175 V 2.891924 4.604287 176 V 2.926922 4.639980 177 V 2.974239 4.520291 178 V 3.134833 5.057175 179 V 4.000472 10.710771 180 V 4.173439 10.586958 181 V 4.180379 10.209346 182 V 4.268467 10.215627 183 V 4.300040 10.339271 184 V 4.429231 10.538547 185 V 4.431346 10.745134 186 V 4.564182 10.571493 187 V 4.566306 10.657650 188 V 4.718872 11.135372 189 V 4.982200 11.914270 Total kinetic energy from orbitals= 4.957985563312D+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 0.001072313 -0.001549221 -0.004351960 2 1 -0.000217103 0.008753056 -0.001311734 3 6 -0.000529534 0.002994146 -0.006785270 4 6 -0.000529430 -0.002992377 -0.006785894 5 6 0.001073130 0.001550978 -0.004351263 6 1 -0.000216987 -0.008753006 -0.001314465 7 6 0.008717748 -0.008356234 -0.000727869 8 1 -0.001647876 0.000835191 0.002921219 9 1 -0.005099533 0.001277485 -0.003058800 10 6 0.008717296 0.008355786 -0.000725973 11 1 -0.001647984 -0.000836133 0.002920838 12 1 -0.005099274 -0.001276355 -0.003058868 13 1 -0.000484883 0.000148876 0.007337413 14 1 -0.000484769 -0.000150602 0.007337412 15 6 0.020032730 0.000000432 -0.023111149 16 1 0.001972423 -0.000000644 0.008355229 17 1 -0.007804402 0.000000121 -0.001887510 18 8 -0.002148249 0.012200690 0.005532492 19 8 -0.002149061 -0.012199765 0.005530426 20 6 -0.013448900 0.006341708 0.003683167 21 1 0.006685054 -0.005533661 0.005084961 22 6 -0.013448331 -0.006343051 0.003682109 23 1 0.006685622 0.005532582 0.005085488 ------------------------------------------------------------------- Cartesian Forces: Max 0.023111149 RMS 0.006510247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014187910 RMS 0.002982076 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04912 Eigenvalues --- 0.04916 0.05036 0.05514 0.06867 0.07305 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16729 0.18436 0.20530 0.23540 0.24177 Eigenvalues --- 0.25528 0.25752 0.27097 0.27425 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33804 0.35839 0.36012 0.36214 0.36214 Eigenvalues --- 0.38974 0.39092 0.50960 RFO step: Lambda=-7.61645325D-03 EMin= 3.63877855D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03099563 RMS(Int)= 0.00077350 Iteration 2 RMS(Cart)= 0.00073604 RMS(Int)= 0.00031035 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R2 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R3 2.93760 0.00090 0.00000 0.00458 0.00457 2.94218 R4 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92505 R5 2.53480 -0.00474 0.00000 -0.01000 -0.01032 2.52447 R6 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R7 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R8 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R9 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R10 2.93760 0.00090 0.00000 0.00458 0.00457 2.94218 R11 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92506 R12 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R13 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R14 2.92256 0.00294 0.00000 0.01419 0.01418 2.93674 R15 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R16 2.08711 -0.00602 0.00000 -0.01771 -0.01771 2.06940 R17 2.07663 -0.00399 0.00000 -0.01155 -0.01155 2.06507 R18 2.07816 -0.00342 0.00000 -0.00992 -0.00992 2.06824 R19 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R20 2.72171 -0.01419 0.00000 -0.03471 -0.03455 2.68716 R21 2.72882 -0.00613 0.00000 -0.01557 -0.01562 2.71321 R22 2.72882 -0.00613 0.00000 -0.01556 -0.01561 2.71320 R23 2.09027 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R24 2.94540 -0.00414 0.00000 -0.01626 -0.01611 2.92929 R25 2.09027 -0.00680 0.00000 -0.02012 -0.02012 2.07014 A1 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A2 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A3 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A4 1.87246 0.00145 0.00000 0.01383 0.01384 1.88630 A5 1.90147 -0.00122 0.00000 0.00059 0.00065 1.90213 A6 1.85010 0.00148 0.00000 0.00712 0.00701 1.85711 A7 2.00109 -0.00009 0.00000 -0.00593 -0.00590 1.99519 A8 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A9 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A10 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A11 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A12 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A13 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A14 1.87245 0.00145 0.00000 0.01383 0.01384 1.88629 A15 1.90149 -0.00122 0.00000 0.00059 0.00065 1.90214 A16 1.94969 -0.00169 0.00000 -0.01083 -0.01081 1.93888 A17 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A18 1.85009 0.00148 0.00000 0.00712 0.00701 1.85710 A19 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A20 1.90657 0.00021 0.00000 0.00162 0.00168 1.90825 A21 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A22 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A23 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A24 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A25 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A26 1.92602 -0.00037 0.00000 -0.01056 -0.01061 1.91541 A27 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A28 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A29 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A30 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A31 2.02526 -0.00736 0.00000 -0.07075 -0.07073 1.95453 A32 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A33 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A34 1.91520 0.00085 0.00000 0.00917 0.00887 1.92407 A35 1.91520 0.00085 0.00000 0.00917 0.00888 1.92408 A36 1.85485 0.00470 0.00000 0.02655 0.02624 1.88109 A37 1.90045 -0.00080 0.00000 -0.01095 -0.01072 1.88973 A38 1.90045 -0.00080 0.00000 -0.01095 -0.01072 1.88973 A39 1.94961 0.00284 0.00000 0.03566 0.03557 1.98518 A40 1.95526 -0.00289 0.00000 -0.03933 -0.04076 1.91450 A41 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A42 1.81315 0.00200 0.00000 0.04189 0.04266 1.85581 A43 1.83207 -0.00146 0.00000 0.00230 0.00206 1.83413 A44 1.99398 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A45 1.94960 0.00284 0.00000 0.03566 0.03556 1.98516 A46 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A47 1.95526 -0.00289 0.00000 -0.03933 -0.04076 1.91451 A48 1.83207 -0.00146 0.00000 0.00230 0.00206 1.83413 A49 1.81315 0.00200 0.00000 0.04189 0.04266 1.85581 A50 1.99398 -0.00026 0.00000 -0.02957 -0.03086 1.96312 D1 -3.12908 0.00029 0.00000 0.00529 0.00537 -3.12371 D2 0.01238 0.00023 0.00000 0.00751 0.00759 0.01997 D3 1.00626 0.00104 0.00000 0.00749 0.00754 1.01380 D4 -2.13547 0.00098 0.00000 0.00971 0.00976 -2.12571 D5 -0.98926 -0.00083 0.00000 -0.00828 -0.00830 -0.99756 D6 2.15220 -0.00089 0.00000 -0.00606 -0.00608 2.14611 D7 1.03600 -0.00034 0.00000 0.00032 0.00032 1.03633 D8 -0.99517 -0.00018 0.00000 -0.00084 -0.00079 -0.99596 D9 -3.10877 -0.00081 0.00000 -0.01121 -0.01109 -3.11986 D10 -3.09384 0.00030 0.00000 0.00649 0.00631 -3.08753 D11 1.15817 0.00045 0.00000 0.00532 0.00520 1.16337 D12 -0.95543 -0.00017 0.00000 -0.00505 -0.00510 -0.96053 D13 -1.06412 0.00030 0.00000 0.01720 0.01729 -1.04683 D14 -3.09529 0.00046 0.00000 0.01603 0.01618 -3.07911 D15 1.07429 -0.00017 0.00000 0.00566 0.00588 1.08017 D16 1.07313 0.00046 0.00000 -0.01659 -0.01678 1.05635 D17 3.09687 0.00043 0.00000 0.00520 0.00509 3.10196 D18 -0.95291 -0.00202 0.00000 -0.06695 -0.06638 -1.01930 D19 -1.08541 0.00090 0.00000 -0.01234 -0.01246 -1.09787 D20 0.93833 0.00087 0.00000 0.00945 0.00941 0.94774 D21 -3.11145 -0.00158 0.00000 -0.06270 -0.06206 3.10967 D22 -3.09543 -0.00096 0.00000 -0.03233 -0.03256 -3.12798 D23 -1.07169 -0.00099 0.00000 -0.01054 -0.01069 -1.08238 D24 1.16172 -0.00344 0.00000 -0.08269 -0.08216 1.07956 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D26 3.14145 -0.00007 0.00000 0.00242 0.00233 -3.13941 D27 -3.14146 0.00007 0.00000 -0.00241 -0.00233 3.13940 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.12909 -0.00029 0.00000 -0.00530 -0.00537 3.12371 D30 -1.00625 -0.00104 0.00000 -0.00749 -0.00754 -1.01380 D31 0.98926 0.00083 0.00000 0.00827 0.00830 0.99756 D32 -0.01239 -0.00023 0.00000 -0.00751 -0.00759 -0.01997 D33 2.13546 -0.00098 0.00000 -0.00971 -0.00976 2.12570 D34 -2.15221 0.00089 0.00000 0.00606 0.00608 -2.14612 D35 0.95548 0.00017 0.00000 0.00504 0.00509 0.96057 D36 3.09388 -0.00030 0.00000 -0.00649 -0.00631 3.08757 D37 -1.15813 -0.00045 0.00000 -0.00532 -0.00520 -1.16333 D38 3.10881 0.00081 0.00000 0.01121 0.01108 3.11989 D39 -1.03597 0.00034 0.00000 -0.00032 -0.00032 -1.03629 D40 0.99520 0.00018 0.00000 0.00084 0.00079 0.99599 D41 -1.07426 0.00017 0.00000 -0.00567 -0.00589 -1.08014 D42 1.06415 -0.00030 0.00000 -0.01720 -0.01729 1.04686 D43 3.09532 -0.00046 0.00000 -0.01603 -0.01618 3.07914 D44 1.08548 -0.00090 0.00000 0.01232 0.01245 1.09793 D45 3.11152 0.00158 0.00000 0.06268 0.06205 -3.10962 D46 -0.93826 -0.00087 0.00000 -0.00947 -0.00943 -0.94769 D47 -1.07306 -0.00046 0.00000 0.01657 0.01677 -1.05630 D48 0.95298 0.00202 0.00000 0.06693 0.06637 1.01935 D49 -3.09680 -0.00043 0.00000 -0.00522 -0.00511 -3.10191 D50 3.09549 0.00096 0.00000 0.03231 0.03254 3.12804 D51 -1.16165 0.00344 0.00000 0.08267 0.08214 -1.07951 D52 1.07176 0.00099 0.00000 0.01052 0.01067 1.08242 D53 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D54 -2.13351 0.00110 0.00000 0.01919 0.01918 -2.11434 D55 2.10274 0.00001 0.00000 0.00341 0.00335 2.10609 D56 2.13345 -0.00110 0.00000 -0.01918 -0.01917 2.11428 D57 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D58 -2.04696 -0.00109 0.00000 -0.01577 -0.01582 -2.06279 D59 -2.10280 -0.00001 0.00000 -0.00340 -0.00334 -2.10614 D60 2.04690 0.00109 0.00000 0.01578 0.01583 2.06273 D61 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D62 2.42317 0.00418 0.00000 0.02406 0.02447 2.44764 D63 -1.64553 -0.00378 0.00000 -0.04672 -0.04689 -1.69242 D64 0.42410 0.00035 0.00000 -0.01594 -0.01578 0.40832 D65 -2.42322 -0.00418 0.00000 -0.02405 -0.02446 -2.44768 D66 1.64548 0.00378 0.00000 0.04672 0.04690 1.69238 D67 -0.42414 -0.00035 0.00000 0.01594 0.01578 -0.40836 D68 1.81491 0.00151 0.00000 0.02979 0.02988 1.84479 D69 -0.25836 0.00073 0.00000 0.01384 0.01359 -0.24477 D70 -2.35737 0.00076 0.00000 0.02710 0.02784 -2.32952 D71 -1.81482 -0.00151 0.00000 -0.02980 -0.02990 -1.84471 D72 2.35746 -0.00076 0.00000 -0.02711 -0.02785 2.32961 D73 0.25846 -0.00073 0.00000 -0.01386 -0.01360 0.24486 D74 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00003 D75 2.09685 0.00260 0.00000 0.04166 0.04153 2.13839 D76 -2.21177 0.00398 0.00000 0.07896 0.07862 -2.13315 D77 -2.09696 -0.00260 0.00000 -0.04164 -0.04151 -2.13847 D78 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D79 1.97450 0.00138 0.00000 0.03731 0.03709 2.01160 D80 2.21167 -0.00398 0.00000 -0.07894 -0.07860 2.13307 D81 -1.97461 -0.00138 0.00000 -0.03730 -0.03708 -2.01169 D82 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.014188 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.170314 0.001800 NO RMS Displacement 0.031046 0.001200 NO Predicted change in Energy=-4.143290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770650 -1.291154 0.104854 2 1 0 0.749907 -2.383698 0.140158 3 6 0 0.669269 -0.668162 1.480361 4 6 0 0.669273 0.667732 1.480541 5 6 0 0.770669 1.291097 0.105204 6 1 0 0.749935 2.383632 0.140805 7 6 0 2.079663 -0.776973 -0.563085 8 1 0 2.153045 -1.169295 -1.585788 9 1 0 2.943806 -1.169737 -0.017019 10 6 0 2.079684 0.777081 -0.562855 11 1 0 2.153107 1.169702 -1.585441 12 1 0 2.943823 1.169657 -0.016648 13 1 0 0.605738 -1.290697 2.368601 14 1 0 0.605749 1.290028 2.368950 15 6 0 -2.301047 0.000018 0.299353 16 1 0 -3.360152 0.000054 0.030118 17 1 0 -2.153963 -0.000086 1.383891 18 8 0 -1.694888 -1.148728 -0.279438 19 8 0 -1.694868 1.148854 -0.279230 20 6 0 -0.397948 0.775155 -0.768894 21 1 0 -0.317184 1.194111 -1.777859 22 6 0 -0.397978 -0.774958 -0.769079 23 1 0 -0.317275 -1.193677 -1.778148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093312 0.000000 3 C 1.513412 2.178466 0.000000 4 C 2.395835 3.333820 1.335894 0.000000 5 C 2.582251 3.675020 2.395836 1.513412 0.000000 6 H 3.675020 4.767330 3.333821 2.178465 1.093312 7 C 1.556932 2.200992 2.485301 2.872765 2.537122 8 H 2.187267 2.534258 3.442963 3.870223 3.289977 9 H 2.179954 2.512290 2.768979 3.285191 3.285295 10 C 2.537124 3.500437 2.872756 2.485294 1.556932 11 H 3.290000 4.192054 3.870227 3.442961 2.187270 12 H 3.285275 4.179018 3.285150 2.768949 2.179952 13 H 2.269746 2.486242 1.086535 2.151310 3.437416 14 H 3.437415 4.299368 2.151310 1.086535 2.269746 15 C 3.337706 3.875019 3.265581 3.265555 3.337667 16 H 4.328549 4.752575 4.334276 4.334258 4.328523 17 H 3.443277 3.957391 2.902804 2.902755 3.443206 18 O 2.499369 2.770963 2.986146 3.462125 3.489937 19 O 3.489977 4.316450 3.462202 2.986207 2.499379 20 C 2.529563 3.481709 2.877718 2.492079 1.547872 21 H 3.302202 4.197403 3.880353 3.444901 2.176868 22 C 1.547872 2.175407 2.492067 2.877702 2.529563 23 H 2.176874 2.496983 3.444897 3.880358 3.302232 6 7 8 9 10 6 H 0.000000 7 C 3.500437 0.000000 8 H 4.192031 1.097827 0.000000 9 H 4.179044 1.095077 1.756798 0.000000 10 C 2.200995 1.554054 2.200034 2.198804 0.000000 11 H 2.534253 2.200035 2.338997 2.925428 1.097827 12 H 2.512303 2.198803 2.925445 2.339394 1.095077 13 H 4.299368 3.321317 4.248070 3.342511 3.878358 14 H 2.486240 3.878369 4.907377 4.148470 3.321307 15 C 3.874951 4.531902 4.975941 5.383020 4.531891 16 H 4.752527 5.526957 5.862924 6.411749 5.526953 17 H 3.957272 4.724178 5.360631 5.414599 4.724149 18 O 4.316402 3.803405 4.063689 4.646158 4.246935 19 O 2.770951 4.246936 4.678391 5.192486 3.803407 20 C 2.175405 2.930873 3.309950 3.938939 2.486186 21 H 2.496993 3.332525 3.424122 4.395724 2.719398 22 C 3.481707 2.486190 2.707440 3.448037 2.930898 23 H 4.197434 2.719436 2.477918 3.706318 3.332602 11 12 13 14 15 11 H 0.000000 12 H 1.756799 0.000000 13 H 4.907379 4.148421 0.000000 14 H 4.248059 3.342477 2.580726 0.000000 15 C 4.975952 5.382989 3.794356 3.794315 0.000000 16 H 5.862946 6.411728 4.781509 4.781479 1.092790 17 H 5.360615 5.414538 3.201762 3.201679 1.094466 18 O 4.678443 5.192456 3.510719 4.272519 1.421986 19 O 4.063685 4.646163 4.272611 3.510787 1.421983 20 C 2.707453 3.448034 3.888316 3.334451 2.315982 21 H 2.477894 3.706295 4.921299 4.249356 3.110688 22 C 3.310013 3.938948 3.334437 3.888298 2.315990 23 H 3.424249 4.395792 4.249341 4.921299 3.110671 16 17 18 19 20 16 H 0.000000 17 H 1.813172 0.000000 18 O 2.046614 2.072870 0.000000 19 O 2.046609 2.072872 2.297582 0.000000 20 C 3.164467 2.884279 2.371274 1.435766 0.000000 21 H 3.735533 3.846625 3.103583 2.036161 1.095472 22 C 3.164465 2.884301 1.435768 2.371272 1.550113 23 H 3.735495 3.846632 2.036166 3.103542 2.213911 21 22 23 21 H 0.000000 22 C 2.213910 0.000000 23 H 2.387788 1.095472 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730635 -1.291129 0.103758 2 1 0 0.709949 -2.383671 0.139188 3 6 0 0.630605 -0.668006 1.479304 4 6 0 0.630582 0.667888 1.479356 5 6 0 0.730601 1.291122 0.103858 6 1 0 0.709880 2.383660 0.139374 7 6 0 2.038974 -0.776986 -0.565528 8 1 0 2.111350 -1.169404 -1.588267 9 1 0 2.903666 -1.169679 -0.020282 10 6 0 2.038964 0.777068 -0.565449 11 1 0 2.111364 1.169593 -1.588145 12 1 0 2.903635 1.169715 -0.020137 13 1 0 0.567968 -1.290457 2.367668 14 1 0 0.567926 1.290268 2.367767 15 6 0 -2.340895 -0.000002 0.301179 16 1 0 -3.400266 -0.000013 0.032995 17 1 0 -2.192735 0.000002 1.385570 18 8 0 -1.735286 -1.148791 -0.278102 19 8 0 -1.735314 1.148791 -0.278115 20 6 0 -0.438872 0.775071 -0.769030 21 1 0 -0.359118 1.193932 -1.778115 22 6 0 -0.438870 -0.775042 -0.769065 23 1 0 -0.359159 -1.193856 -1.778174 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391546 1.1592929 1.0568917 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1798466308 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2enodprodblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000003 -0.002843 0.000001 Ang= 0.33 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) = -500.585297218 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.000155450 -0.000403289 0.000861724 2 1 0.000082759 -0.000378194 -0.000031052 3 6 -0.000021714 -0.003865743 -0.001269036 4 6 -0.000022039 0.003866099 -0.001267845 5 6 0.000155706 0.000403336 0.000862046 6 1 0.000083045 0.000378226 -0.000031123 7 6 0.000740804 -0.001054982 -0.000602478 8 1 -0.000554740 0.000226213 0.000034695 9 1 -0.000685726 0.000214779 0.000188371 10 6 0.000740763 0.001055022 -0.000602277 11 1 -0.000554844 -0.000226240 0.000034652 12 1 -0.000685696 -0.000214700 0.000188275 13 1 -0.000088220 0.001079985 0.000858586 14 1 -0.000088236 -0.001080225 0.000858282 15 6 0.007182879 -0.000000267 -0.008444043 16 1 -0.002185709 -0.000000138 0.002047532 17 1 -0.002029235 -0.000000046 0.002517354 18 8 0.003028554 0.005489110 0.001028951 19 8 0.003028862 -0.005488577 0.001028682 20 6 -0.005308106 0.002355844 0.001643584 21 1 0.001166781 -0.000409750 -0.000774445 22 6 -0.005308487 -0.002356428 0.001643929 23 1 0.001167149 0.000409963 -0.000774364 ------------------------------------------------------------------- Cartesian Forces: Max 0.008444043 RMS 0.002236477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004987769 RMS 0.000910202 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2867D-01 Trust test= 1.07D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01309 0.01619 Eigenvalues --- 0.01864 0.01959 0.02894 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04574 0.04871 0.04894 Eigenvalues --- 0.04934 0.05013 0.05474 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08335 Eigenvalues --- 0.08371 0.08820 0.09278 0.09739 0.10089 Eigenvalues --- 0.11664 0.12082 0.12377 0.15461 0.16000 Eigenvalues --- 0.16858 0.18497 0.20645 0.23439 0.24216 Eigenvalues --- 0.25525 0.25744 0.27037 0.27412 0.28053 Eigenvalues --- 0.30104 0.32012 0.32905 0.32975 0.33014 Eigenvalues --- 0.33177 0.33195 0.33358 0.33380 0.33767 Eigenvalues --- 0.34311 0.34766 0.35896 0.36214 0.36248 Eigenvalues --- 0.38949 0.39004 0.51770 RFO step: Lambda=-4.97393180D-04 EMin= 3.65828391D-03 Quartic linear search produced a step of 0.17042. Iteration 1 RMS(Cart)= 0.00715415 RMS(Int)= 0.00008108 Iteration 2 RMS(Cart)= 0.00004998 RMS(Int)= 0.00006252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R2 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R3 2.94218 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R4 2.92505 -0.00010 -0.00174 0.00098 -0.00075 2.92431 R5 2.52447 0.00254 -0.00176 0.00619 0.00438 2.52885 R6 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R7 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R8 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R9 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R10 2.94218 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R11 2.92506 -0.00010 -0.00174 0.00098 -0.00075 2.92431 R12 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R13 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R14 2.93674 0.00115 0.00242 0.00265 0.00506 2.94180 R15 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R16 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R17 2.06507 0.00161 -0.00197 0.00682 0.00485 2.06993 R18 2.06824 0.00222 -0.00169 0.00878 0.00709 2.07533 R19 2.68716 -0.00399 -0.00589 -0.00925 -0.01509 2.67207 R20 2.68716 -0.00399 -0.00589 -0.00925 -0.01509 2.67207 R21 2.71321 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 R22 2.71320 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 R23 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R24 2.92929 0.00012 -0.00274 0.00526 0.00251 2.93180 R25 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 A1 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A2 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A3 1.91469 0.00034 -0.00215 0.00405 0.00188 1.91658 A4 1.88630 0.00027 0.00236 -0.00011 0.00223 1.88853 A5 1.90213 -0.00001 0.00011 -0.00130 -0.00118 1.90095 A6 1.85711 -0.00083 0.00119 -0.00779 -0.00662 1.85048 A7 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A8 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A9 2.18077 -0.00140 -0.00413 -0.00863 -0.01277 2.16800 A10 1.99519 -0.00002 -0.00101 0.00279 0.00178 1.99698 A11 2.18077 -0.00140 -0.00413 -0.00863 -0.01277 2.16800 A12 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A13 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A14 1.88629 0.00027 0.00236 -0.00011 0.00224 1.88852 A15 1.90214 -0.00001 0.00011 -0.00131 -0.00118 1.90096 A16 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A17 1.91469 0.00034 -0.00215 0.00405 0.00189 1.91658 A18 1.85710 -0.00083 0.00119 -0.00779 -0.00662 1.85048 A19 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A20 1.90825 -0.00025 0.00029 -0.00362 -0.00333 1.90492 A21 1.90731 0.00017 -0.00184 0.00313 0.00129 1.90860 A22 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A23 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A24 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A25 1.90731 0.00017 -0.00184 0.00314 0.00129 1.90860 A26 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A27 1.90825 -0.00025 0.00028 -0.00362 -0.00333 1.90492 A28 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A29 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A30 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A31 1.95453 -0.00241 -0.01205 -0.01931 -0.03134 1.92319 A32 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A33 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A34 1.92407 0.00047 0.00151 0.00385 0.00528 1.92935 A35 1.92408 0.00047 0.00151 0.00385 0.00527 1.92935 A36 1.88109 0.00030 0.00447 -0.00039 0.00400 1.88509 A37 1.88973 0.00056 -0.00183 0.00381 0.00204 1.89177 A38 1.88973 0.00056 -0.00183 0.00381 0.00204 1.89177 A39 1.98518 0.00010 0.00606 -0.00548 0.00058 1.98576 A40 1.91450 -0.00038 -0.00695 0.00026 -0.00697 1.90753 A41 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A42 1.85581 0.00076 0.00727 0.00712 0.01454 1.87035 A43 1.83413 -0.00067 0.00035 -0.00269 -0.00240 1.83173 A44 1.96312 -0.00018 -0.00526 -0.00184 -0.00734 1.95578 A45 1.98516 0.00010 0.00606 -0.00547 0.00058 1.98575 A46 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A47 1.91451 -0.00038 -0.00695 0.00025 -0.00697 1.90754 A48 1.83413 -0.00067 0.00035 -0.00269 -0.00240 1.83173 A49 1.85581 0.00076 0.00727 0.00712 0.01454 1.87035 A50 1.96312 -0.00018 -0.00526 -0.00185 -0.00734 1.95578 D1 -3.12371 0.00003 0.00091 -0.00188 -0.00095 -3.12466 D2 0.01997 0.00000 0.00129 -0.00315 -0.00185 0.01812 D3 1.01380 -0.00040 0.00128 -0.00580 -0.00451 1.00929 D4 -2.12571 -0.00042 0.00166 -0.00707 -0.00540 -2.13112 D5 -0.99756 0.00044 -0.00141 0.00414 0.00273 -0.99483 D6 2.14611 0.00042 -0.00104 0.00287 0.00183 2.14794 D7 1.03633 0.00001 0.00006 0.00203 0.00209 1.03842 D8 -0.99596 -0.00010 -0.00013 -0.00071 -0.00084 -0.99680 D9 -3.11986 -0.00004 -0.00189 0.00091 -0.00095 -3.12081 D10 -3.08753 0.00031 0.00108 0.00651 0.00756 -3.07998 D11 1.16337 0.00019 0.00089 0.00376 0.00463 1.16800 D12 -0.96053 0.00025 -0.00087 0.00539 0.00452 -0.95602 D13 -1.04683 0.00000 0.00295 0.00092 0.00388 -1.04295 D14 -3.07911 -0.00011 0.00276 -0.00183 0.00095 -3.07816 D15 1.08017 -0.00005 0.00100 -0.00020 0.00084 1.08101 D16 1.05635 0.00053 -0.00286 0.00604 0.00316 1.05951 D17 3.10196 0.00000 0.00087 0.00089 0.00174 3.10369 D18 -1.01930 -0.00024 -0.01131 0.00038 -0.01083 -1.03012 D19 -1.09787 0.00033 -0.00212 0.00087 -0.00126 -1.09913 D20 0.94774 -0.00021 0.00160 -0.00428 -0.00269 0.94505 D21 3.10967 -0.00044 -0.01058 -0.00479 -0.01525 3.09442 D22 -3.12798 0.00046 -0.00555 0.00578 0.00020 -3.12779 D23 -1.08238 -0.00007 -0.00182 0.00063 -0.00123 -1.08360 D24 1.07956 -0.00031 -0.01400 0.00012 -0.01379 1.06577 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.13941 -0.00003 0.00040 -0.00135 -0.00096 -3.14037 D27 3.13940 0.00003 -0.00040 0.00135 0.00096 3.14036 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.12371 -0.00003 -0.00092 0.00188 0.00095 3.12466 D30 -1.01380 0.00040 -0.00129 0.00580 0.00451 -1.00929 D31 0.99756 -0.00044 0.00141 -0.00414 -0.00273 0.99483 D32 -0.01997 0.00000 -0.00129 0.00316 0.00185 -0.01812 D33 2.12570 0.00042 -0.00166 0.00707 0.00541 2.13111 D34 -2.14612 -0.00042 0.00104 -0.00287 -0.00183 -2.14795 D35 0.96057 -0.00025 0.00087 -0.00540 -0.00453 0.95604 D36 3.08757 -0.00031 -0.00108 -0.00652 -0.00757 3.08000 D37 -1.16333 -0.00019 -0.00089 -0.00378 -0.00464 -1.16797 D38 3.11989 0.00004 0.00189 -0.00092 0.00094 3.12083 D39 -1.03629 -0.00001 -0.00006 -0.00204 -0.00210 -1.03839 D40 0.99599 0.00010 0.00013 0.00071 0.00083 0.99682 D41 -1.08014 0.00005 -0.00100 0.00019 -0.00085 -1.08099 D42 1.04686 0.00000 -0.00295 -0.00093 -0.00389 1.04297 D43 3.07914 0.00011 -0.00276 0.00182 -0.00096 3.07818 D44 1.09793 -0.00033 0.00212 -0.00089 0.00124 1.09917 D45 -3.10962 0.00044 0.01057 0.00477 0.01523 -3.09439 D46 -0.94769 0.00021 -0.00161 0.00426 0.00267 -0.94502 D47 -1.05630 -0.00053 0.00286 -0.00606 -0.00318 -1.05947 D48 1.01935 0.00024 0.01131 -0.00040 0.01081 1.03015 D49 -3.10191 0.00000 -0.00087 -0.00091 -0.00175 -3.10366 D50 3.12804 -0.00046 0.00555 -0.00580 -0.00022 3.12782 D51 -1.07951 0.00031 0.01400 -0.00013 0.01377 -1.06574 D52 1.08242 0.00007 0.00182 -0.00064 0.00121 1.08363 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D54 -2.11434 0.00015 0.00327 0.00143 0.00469 -2.10964 D55 2.10609 -0.00020 0.00057 -0.00313 -0.00257 2.10352 D56 2.11428 -0.00015 -0.00327 -0.00141 -0.00468 2.10960 D57 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D58 -2.06279 -0.00035 -0.00270 -0.00455 -0.00726 -2.07005 D59 -2.10614 0.00020 -0.00057 0.00315 0.00259 -2.10355 D60 2.06273 0.00035 0.00270 0.00457 0.00728 2.07001 D61 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D62 2.44764 0.00119 0.00417 0.00706 0.01134 2.45898 D63 -1.69242 -0.00108 -0.00799 -0.01027 -0.01833 -1.71074 D64 0.40832 -0.00005 -0.00269 -0.00356 -0.00624 0.40209 D65 -2.44768 -0.00119 -0.00417 -0.00705 -0.01133 -2.45901 D66 1.69238 0.00108 0.00799 0.01029 0.01834 1.71071 D67 -0.40836 0.00005 0.00269 0.00357 0.00625 -0.40211 D68 1.84479 0.00018 0.00509 0.00031 0.00541 1.85020 D69 -0.24477 0.00013 0.00232 0.00216 0.00443 -0.24035 D70 -2.32952 0.00030 0.00475 0.00221 0.00710 -2.32242 D71 -1.84471 -0.00018 -0.00510 -0.00033 -0.00543 -1.85014 D72 2.32961 -0.00030 -0.00475 -0.00223 -0.00713 2.32248 D73 0.24486 -0.00013 -0.00232 -0.00219 -0.00445 0.24041 D74 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D75 2.13839 -0.00008 0.00708 -0.00678 0.00028 2.13867 D76 -2.13315 0.00035 0.01340 -0.00080 0.01253 -2.12062 D77 -2.13847 0.00008 -0.00708 0.00680 -0.00025 -2.13872 D78 -0.00005 0.00000 0.00000 0.00001 0.00002 -0.00004 D79 2.01160 0.00043 0.00632 0.00599 0.01227 2.02386 D80 2.13307 -0.00035 -0.01340 0.00082 -0.01250 2.12057 D81 -2.01169 -0.00043 -0.00632 -0.00597 -0.01224 -2.02393 D82 -0.00005 0.00000 0.00000 0.00001 0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.004988 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.028817 0.001800 NO RMS Displacement 0.007168 0.001200 NO Predicted change in Energy=-3.527184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770474 -1.294340 0.108252 2 1 0 0.750832 -2.386792 0.142109 3 6 0 0.669752 -0.669315 1.481736 4 6 0 0.669762 0.668894 1.481916 5 6 0 0.770499 1.294286 0.108601 6 1 0 0.750876 2.386729 0.142751 7 6 0 2.075123 -0.778315 -0.566444 8 1 0 2.138132 -1.169254 -1.589742 9 1 0 2.939214 -1.171668 -0.023868 10 6 0 2.075145 0.778418 -0.566222 11 1 0 2.138187 1.169647 -1.589407 12 1 0 2.939236 1.171590 -0.023514 13 1 0 0.605086 -1.280806 2.378355 14 1 0 0.605107 1.280146 2.378699 15 6 0 -2.292736 0.000010 0.289397 16 1 0 -3.357289 0.000051 0.031450 17 1 0 -2.167079 -0.000108 1.380403 18 8 0 -1.687244 -1.143942 -0.279944 19 8 0 -1.687221 1.144068 -0.279706 20 6 0 -0.396417 0.775822 -0.765578 21 1 0 -0.301954 1.187548 -1.776911 22 6 0 -0.396444 -0.775618 -0.765771 23 1 0 -0.302025 -1.187094 -1.777210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093153 0.000000 3 C 1.512368 2.179656 0.000000 4 C 2.398204 3.337495 1.338210 0.000000 5 C 2.588626 3.681283 2.398204 1.512368 0.000000 6 H 3.681283 4.773521 3.337495 2.179656 1.093153 7 C 1.556793 2.200679 2.486360 2.874931 2.540355 8 H 2.183877 2.531068 3.440938 3.869106 3.289957 9 H 2.176221 2.508604 2.769415 3.287167 3.286609 10 C 2.540356 3.503440 2.874925 2.486356 1.556794 11 H 3.289972 4.191797 3.869109 3.440937 2.183880 12 H 3.286594 4.180744 3.287136 2.769392 2.176219 13 H 2.276159 2.499047 1.087211 2.146885 3.436604 14 H 3.436604 4.297673 2.146886 1.087211 2.276159 15 C 3.330376 3.870635 3.262821 3.262806 3.330352 16 H 4.326635 4.752464 4.332256 4.332245 4.326619 17 H 3.452915 3.967850 2.916457 2.916426 3.452869 18 O 2.492728 2.768938 2.980641 3.456299 3.483737 19 O 3.483763 4.311496 3.456351 2.980683 2.492737 20 C 2.531953 3.484567 2.876728 2.489860 1.547478 21 H 3.296014 4.191289 3.874395 3.439940 2.171797 22 C 1.547477 2.176320 2.489852 2.876719 2.531953 23 H 2.171802 2.496311 3.439938 3.874399 3.296034 6 7 8 9 10 6 H 0.000000 7 C 3.503440 0.000000 8 H 4.191781 1.097243 0.000000 9 H 4.180762 1.093512 1.758892 0.000000 10 C 2.200681 1.556733 2.201133 2.200817 0.000000 11 H 2.531065 2.201134 2.338902 2.928193 1.097243 12 H 2.508611 2.200817 2.928205 2.343257 1.093512 13 H 4.297673 3.329465 4.255404 3.351229 3.882268 14 H 2.499048 3.882276 4.908996 4.151116 3.329459 15 C 3.870595 4.518455 4.952871 5.370685 4.518449 16 H 4.752436 5.520365 5.847665 6.404837 5.520363 17 H 3.967775 4.732029 5.359431 5.423906 4.732010 18 O 4.311466 3.790932 4.043477 4.633622 4.234736 19 O 2.768934 4.234738 4.658431 5.179960 3.790935 20 C 2.176319 2.926347 3.299471 3.933102 2.479591 21 H 2.496315 3.313660 3.397583 4.375412 2.698844 22 C 3.484566 2.479593 2.694058 3.440042 2.926363 23 H 4.191308 2.698868 2.447413 3.685116 3.313709 11 12 13 14 15 11 H 0.000000 12 H 1.758893 0.000000 13 H 4.908997 4.151081 0.000000 14 H 4.255397 3.351204 2.560952 0.000000 15 C 4.952881 5.370665 3.794945 3.794920 0.000000 16 H 5.847683 6.404823 4.780060 4.780042 1.095359 17 H 5.359423 5.423865 3.212631 3.212579 1.098217 18 O 4.658466 5.179938 3.512842 4.266082 1.414001 19 O 4.043478 4.633627 4.266143 3.512891 1.413999 20 C 2.694069 3.440040 3.888064 3.338244 2.304535 21 H 2.447400 3.685101 4.917492 4.254459 3.105332 22 C 3.299513 3.933106 3.338234 3.888054 2.304540 23 H 3.397666 4.375456 4.254451 4.917493 3.105320 16 17 18 19 20 16 H 0.000000 17 H 1.798964 0.000000 18 O 2.048106 2.072523 0.000000 19 O 2.048101 2.072525 2.288010 0.000000 20 C 3.162884 2.888346 2.363804 1.427533 0.000000 21 H 3.743714 3.854587 3.097706 2.040215 1.096008 22 C 3.162883 2.888361 1.427535 2.363802 1.551440 23 H 3.743688 3.854592 2.040220 3.097677 2.210283 21 22 23 21 H 0.000000 22 C 2.210284 0.000000 23 H 2.374643 1.096009 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729004 -1.294315 0.107096 2 1 0 0.709425 -2.386764 0.141096 3 6 0 0.629998 -0.669143 1.480637 4 6 0 0.629983 0.669066 1.480671 5 6 0 0.728982 1.294311 0.107163 6 1 0 0.709382 2.386757 0.141218 7 6 0 2.032794 -0.778340 -0.569296 8 1 0 2.094524 -1.169389 -1.592630 9 1 0 2.897574 -1.171618 -0.027763 10 6 0 2.032788 0.778393 -0.569243 11 1 0 2.094537 1.169512 -1.592549 12 1 0 2.897554 1.171639 -0.027665 13 1 0 0.566470 -1.280538 2.377403 14 1 0 0.566444 1.280414 2.377468 15 6 0 -2.333999 -0.000001 0.291951 16 1 0 -3.398876 -0.000009 0.035342 17 1 0 -2.206972 0.000002 1.382797 18 8 0 -1.729202 -1.144005 -0.278027 19 8 0 -1.729222 1.144005 -0.278038 20 6 0 -0.439023 0.775730 -0.765493 21 1 0 -0.345839 1.187348 -1.776987 22 6 0 -0.439021 -0.775710 -0.765517 23 1 0 -0.345866 -1.187294 -1.777028 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388825 1.1640855 1.0613283 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 675.1168358027 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2enodprodblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000018 0.000001 Ang= 0.00 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) = -500.585671883 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 0.000282860 0.000616282 0.000752082 2 1 -0.000008236 -0.000467972 0.000033980 3 6 0.000137926 -0.001017158 -0.000235094 4 6 0.000137734 0.001017252 -0.000234802 5 6 0.000282822 -0.000616428 0.000751913 6 1 -0.000008104 0.000467969 0.000034090 7 6 -0.000021297 0.000301153 -0.000039459 8 1 0.000017019 0.000060292 -0.000162656 9 1 0.000445875 0.000082762 0.000169211 10 6 -0.000021247 -0.000301132 -0.000039330 11 1 0.000016895 -0.000060223 -0.000162678 12 1 0.000445921 -0.000082783 0.000169056 13 1 -0.000025075 0.000407929 -0.000169103 14 1 -0.000025111 -0.000407927 -0.000169229 15 6 -0.000161844 -0.000000282 -0.000791812 16 1 -0.000716243 -0.000000055 -0.000115362 17 1 -0.000115588 0.000000053 0.000784489 18 8 0.001054765 0.000974065 -0.000152607 19 8 0.001055085 -0.000973538 -0.000151983 20 6 -0.001300658 0.001201562 0.000422885 21 1 -0.000086418 0.000147565 -0.000558453 22 6 -0.001300808 -0.001201795 0.000423200 23 1 -0.000086271 -0.000147593 -0.000558336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300808 RMS 0.000526182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801696 RMS 0.000250388 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= -3.75D-04 DEPred=-3.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 8.4853D-01 2.5598D-01 Trust test= 1.06D+00 RLast= 8.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01266 0.01620 Eigenvalues --- 0.01843 0.01963 0.02912 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05486 0.06542 0.06946 Eigenvalues --- 0.07469 0.07569 0.07740 0.07809 0.08290 Eigenvalues --- 0.08389 0.08813 0.09081 0.09850 0.10130 Eigenvalues --- 0.11741 0.12148 0.12370 0.14943 0.16000 Eigenvalues --- 0.16847 0.18518 0.20476 0.23425 0.24224 Eigenvalues --- 0.25535 0.25595 0.27280 0.27635 0.28067 Eigenvalues --- 0.30093 0.32525 0.32905 0.33014 0.33075 Eigenvalues --- 0.33179 0.33195 0.33353 0.33380 0.33766 Eigenvalues --- 0.34047 0.35473 0.35889 0.36214 0.36461 Eigenvalues --- 0.37858 0.39016 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.13494618D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08125 -0.08125 Iteration 1 RMS(Cart)= 0.00558486 RMS(Int)= 0.00002295 Iteration 2 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R2 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R3 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R4 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R5 2.52885 0.00034 0.00036 0.00043 0.00078 2.52963 R6 2.05453 -0.00037 0.00010 -0.00092 -0.00081 2.05372 R7 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R8 2.05453 -0.00037 0.00010 -0.00092 -0.00081 2.05372 R9 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R10 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R11 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R12 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R13 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R14 2.94180 -0.00027 0.00041 -0.00136 -0.00095 2.94085 R15 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R16 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R17 2.06993 0.00072 0.00039 0.00206 0.00245 2.07238 R18 2.07533 0.00077 0.00058 0.00219 0.00276 2.07809 R19 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R20 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67051 R21 2.69765 -0.00075 -0.00126 -0.00196 -0.00322 2.69443 R22 2.69765 -0.00075 -0.00126 -0.00196 -0.00322 2.69442 R23 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R24 2.93180 0.00064 0.00020 0.00274 0.00294 2.93474 R25 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 A1 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A2 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A3 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A4 1.88853 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A5 1.90095 0.00009 -0.00010 0.00039 0.00030 1.90125 A6 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85111 A7 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A8 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A9 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16513 A10 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A11 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16513 A12 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A13 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A14 1.88852 -0.00016 0.00018 -0.00048 -0.00030 1.88822 A15 1.90096 0.00009 -0.00010 0.00039 0.00030 1.90125 A16 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A17 1.91658 -0.00009 0.00015 -0.00037 -0.00021 1.91636 A18 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85110 A19 1.91156 0.00001 -0.00031 0.00052 0.00020 1.91176 A20 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A21 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A22 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 A23 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A24 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A25 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A26 1.91156 0.00001 -0.00031 0.00051 0.00020 1.91177 A27 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A28 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A29 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A30 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 A31 1.92319 -0.00014 -0.00255 -0.00144 -0.00398 1.91921 A32 1.89798 0.00025 0.00073 0.00116 0.00188 1.89986 A33 1.89798 0.00025 0.00073 0.00116 0.00188 1.89986 A34 1.92935 0.00011 0.00043 0.00013 0.00056 1.92991 A35 1.92935 0.00011 0.00043 0.00013 0.00056 1.92992 A36 1.88509 -0.00059 0.00033 -0.00108 -0.00079 1.88430 A37 1.89177 0.00060 0.00017 0.00422 0.00435 1.89612 A38 1.89177 0.00060 0.00017 0.00422 0.00435 1.89612 A39 1.98576 0.00042 0.00005 0.00308 0.00313 1.98889 A40 1.90753 0.00001 -0.00057 0.00030 -0.00027 1.90726 A41 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A42 1.87035 -0.00009 0.00118 -0.00090 0.00029 1.87063 A43 1.83173 -0.00025 -0.00019 -0.00076 -0.00097 1.83077 A44 1.95578 0.00006 -0.00060 -0.00076 -0.00135 1.95443 A45 1.98575 0.00042 0.00005 0.00308 0.00314 1.98888 A46 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A47 1.90754 0.00001 -0.00057 0.00030 -0.00028 1.90726 A48 1.83173 -0.00025 -0.00019 -0.00076 -0.00097 1.83077 A49 1.87035 -0.00009 0.00118 -0.00090 0.00028 1.87064 A50 1.95578 0.00006 -0.00060 -0.00076 -0.00135 1.95443 D1 -3.12466 -0.00003 -0.00008 -0.00049 -0.00056 -3.12522 D2 0.01812 -0.00002 -0.00015 -0.00168 -0.00183 0.01629 D3 1.00929 0.00000 -0.00037 0.00038 0.00002 1.00931 D4 -2.13112 0.00001 -0.00044 -0.00080 -0.00125 -2.13236 D5 -0.99483 -0.00008 0.00022 -0.00094 -0.00071 -0.99555 D6 2.14794 -0.00007 0.00015 -0.00212 -0.00198 2.14597 D7 1.03842 0.00008 0.00017 0.00157 0.00174 1.04016 D8 -0.99680 -0.00006 -0.00007 -0.00043 -0.00050 -0.99730 D9 -3.12081 0.00008 -0.00008 0.00069 0.00061 -3.12020 D10 -3.07998 0.00002 0.00061 0.00061 0.00123 -3.07875 D11 1.16800 -0.00012 0.00038 -0.00139 -0.00102 1.16698 D12 -0.95602 0.00002 0.00037 -0.00027 0.00010 -0.95592 D13 -1.04295 0.00010 0.00032 0.00143 0.00175 -1.04120 D14 -3.07816 -0.00004 0.00008 -0.00058 -0.00050 -3.07866 D15 1.08101 0.00010 0.00007 0.00055 0.00062 1.08163 D16 1.05951 0.00012 0.00026 -0.00046 -0.00020 1.05931 D17 3.10369 -0.00004 0.00014 -0.00016 -0.00002 3.10367 D18 -1.03012 -0.00005 -0.00088 -0.00155 -0.00242 -1.03255 D19 -1.09913 0.00010 -0.00010 0.00000 -0.00009 -1.09922 D20 0.94505 -0.00005 -0.00022 0.00031 0.00009 0.94514 D21 3.09442 -0.00006 -0.00124 -0.00108 -0.00232 3.09211 D22 -3.12779 0.00019 0.00002 -0.00024 -0.00021 -3.12800 D23 -1.08360 0.00004 -0.00010 0.00007 -0.00004 -1.08364 D24 1.06577 0.00002 -0.00112 -0.00132 -0.00244 1.06333 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14037 0.00001 -0.00008 -0.00123 -0.00130 3.14151 D27 3.14036 -0.00001 0.00008 0.00123 0.00131 -3.14152 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.12466 0.00003 0.00008 0.00049 0.00056 3.12522 D30 -1.00929 0.00000 0.00037 -0.00038 -0.00002 -1.00931 D31 0.99483 0.00008 -0.00022 0.00094 0.00071 0.99555 D32 -0.01812 0.00002 0.00015 0.00168 0.00183 -0.01629 D33 2.13111 -0.00001 0.00044 0.00081 0.00125 2.13236 D34 -2.14795 0.00007 -0.00015 0.00213 0.00198 -2.14597 D35 0.95604 -0.00002 -0.00037 0.00026 -0.00011 0.95593 D36 3.08000 -0.00002 -0.00061 -0.00062 -0.00124 3.07876 D37 -1.16797 0.00012 -0.00038 0.00138 0.00101 -1.16696 D38 3.12083 -0.00008 0.00008 -0.00070 -0.00062 3.12021 D39 -1.03839 -0.00008 -0.00017 -0.00158 -0.00175 -1.04015 D40 0.99682 0.00006 0.00007 0.00042 0.00049 0.99731 D41 -1.08099 -0.00010 -0.00007 -0.00055 -0.00062 -1.08162 D42 1.04297 -0.00010 -0.00032 -0.00144 -0.00176 1.04121 D43 3.07818 0.00004 -0.00008 0.00057 0.00049 3.07867 D44 1.09917 -0.00010 0.00010 -0.00002 0.00008 1.09925 D45 -3.09439 0.00006 0.00124 0.00107 0.00230 -3.09209 D46 -0.94502 0.00005 0.00022 -0.00032 -0.00010 -0.94512 D47 -1.05947 -0.00012 -0.00026 0.00045 0.00018 -1.05929 D48 1.03015 0.00005 0.00088 0.00154 0.00241 1.03257 D49 -3.10366 0.00004 -0.00014 0.00015 0.00001 -3.10365 D50 3.12782 -0.00019 -0.00002 0.00022 0.00020 3.12802 D51 -1.06574 -0.00002 0.00112 0.00131 0.00243 -1.06331 D52 1.08363 -0.00004 0.00010 -0.00008 0.00002 1.08366 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -2.10964 -0.00002 0.00038 0.00001 0.00039 -2.10925 D55 2.10352 0.00009 -0.00021 0.00131 0.00110 2.10462 D56 2.10960 0.00002 -0.00038 0.00000 -0.00038 2.10923 D57 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D58 -2.07005 0.00011 -0.00059 0.00131 0.00072 -2.06933 D59 -2.10355 -0.00009 0.00021 -0.00130 -0.00109 -2.10464 D60 2.07001 -0.00011 0.00059 -0.00130 -0.00071 2.06930 D61 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 2.45898 -0.00015 0.00092 -0.01114 -0.01021 2.44877 D63 -1.71074 -0.00009 -0.00149 -0.01209 -0.01358 -1.72432 D64 0.40209 -0.00027 -0.00051 -0.01254 -0.01305 0.38904 D65 -2.45901 0.00015 -0.00092 0.01115 0.01022 -2.44879 D66 1.71071 0.00009 0.00149 0.01210 0.01359 1.72430 D67 -0.40211 0.00027 0.00051 0.01255 0.01306 -0.38906 D68 1.85020 -0.00005 0.00044 0.00710 0.00755 1.85774 D69 -0.24035 0.00007 0.00036 0.00709 0.00746 -0.23289 D70 -2.32242 0.00016 0.00058 0.00878 0.00936 -2.31306 D71 -1.85014 0.00005 -0.00044 -0.00712 -0.00757 -1.85771 D72 2.32248 -0.00016 -0.00058 -0.00879 -0.00938 2.31309 D73 0.24041 -0.00007 -0.00036 -0.00711 -0.00748 0.23293 D74 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D75 2.13867 0.00027 0.00002 0.00270 0.00272 2.14139 D76 -2.12062 0.00005 0.00102 0.00082 0.00183 -2.11879 D77 -2.13872 -0.00027 -0.00002 -0.00268 -0.00270 -2.14143 D78 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D79 2.02386 -0.00022 0.00100 -0.00187 -0.00088 2.02299 D80 2.12057 -0.00005 -0.00102 -0.00080 -0.00181 2.11875 D81 -2.02393 0.00022 -0.00099 0.00189 0.00090 -2.02303 D82 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.044187 0.001800 NO RMS Displacement 0.005584 0.001200 NO Predicted change in Energy=-2.966172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772860 -1.294442 0.110307 2 1 0 0.753830 -2.387518 0.144658 3 6 0 0.675687 -0.669520 1.483024 4 6 0 0.675701 0.669103 1.483204 5 6 0 0.772890 1.294391 0.110654 6 1 0 0.753885 2.387457 0.145296 7 6 0 2.076639 -0.778066 -0.567783 8 1 0 2.136913 -1.167984 -1.591772 9 1 0 2.943573 -1.169703 -0.027544 10 6 0 2.076662 0.778166 -0.567567 11 1 0 2.136960 1.168366 -1.591446 12 1 0 2.943599 1.169626 -0.027206 13 1 0 0.612021 -1.278194 2.381109 14 1 0 0.612048 1.277538 2.381451 15 6 0 -2.300691 0.000006 0.284495 16 1 0 -3.363794 0.000052 0.015299 17 1 0 -2.190462 -0.000122 1.378637 18 8 0 -1.687569 -1.142949 -0.276578 19 8 0 -1.687544 1.143075 -0.276317 20 6 0 -0.397912 0.776603 -0.761636 21 1 0 -0.304144 1.187285 -1.774397 22 6 0 -0.397937 -0.776393 -0.761834 23 1 0 -0.304201 -1.186819 -1.774703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093781 0.000000 3 C 1.511398 2.179185 0.000000 4 C 2.397873 3.337774 1.338622 0.000000 5 C 2.588833 3.682115 2.397873 1.511398 0.000000 6 H 3.682115 4.774975 3.337775 2.179186 1.093781 7 C 1.557655 2.201756 2.486013 2.874626 2.540692 8 H 2.184880 2.532858 3.440642 3.868527 3.289696 9 H 2.178659 2.511514 2.770434 3.287371 3.286749 10 C 2.540692 3.504098 2.874621 2.486010 1.557656 11 H 3.289705 4.191828 3.868528 3.440641 2.184882 12 H 3.286739 4.180658 3.287352 2.770420 2.178658 13 H 2.276549 2.500485 1.086781 2.145286 3.434973 14 H 3.434973 4.296042 2.145287 1.086781 2.276549 15 C 3.339559 3.879423 3.277738 3.277728 3.339544 16 H 4.335511 4.761518 4.349707 4.349700 4.335501 17 H 3.473501 3.986379 2.945132 2.945112 3.473471 18 O 2.495265 2.772512 2.984178 3.459105 3.484887 19 O 3.484904 4.313074 3.459139 2.984206 2.495271 20 C 2.533815 3.487053 2.877913 2.490684 1.549120 21 H 3.297123 4.193006 3.875383 3.441013 2.173682 22 C 1.549120 2.178076 2.490678 2.877907 2.533815 23 H 2.173685 2.499010 3.441012 3.875385 3.297135 6 7 8 9 10 6 H 0.000000 7 C 3.504098 0.000000 8 H 4.191818 1.097370 0.000000 9 H 4.180670 1.093989 1.759975 0.000000 10 C 2.201757 1.556232 2.200028 2.199398 0.000000 11 H 2.532855 2.200028 2.336350 2.926257 1.097370 12 H 2.511517 2.199398 2.926265 2.339329 1.093989 13 H 4.296043 3.330345 4.256903 3.354030 3.881814 14 H 2.500485 3.881819 4.908390 4.150693 3.330341 15 C 3.879398 4.526897 4.957510 5.382183 4.526893 16 H 4.761500 5.526642 5.848484 6.415064 5.526641 17 H 3.986332 4.754146 5.377118 5.450099 4.754134 18 O 4.313055 3.793047 4.044382 4.637911 4.236130 19 O 2.772511 4.236131 4.658098 5.182477 3.793050 20 C 2.178076 2.928819 3.300891 3.936054 2.482173 21 H 2.499012 3.314612 3.396969 4.376592 2.700380 22 C 3.487052 2.482174 2.695849 3.443772 2.928828 23 H 4.193017 2.700395 2.448031 3.687939 3.314642 11 12 13 14 15 11 H 0.000000 12 H 1.759976 0.000000 13 H 4.908390 4.150671 0.000000 14 H 4.256899 3.354014 2.555732 0.000000 15 C 4.957516 5.382170 3.809656 3.809640 0.000000 16 H 5.848494 6.415055 4.799799 4.799788 1.096656 17 H 5.377112 5.450073 3.239187 3.239153 1.099680 18 O 4.658120 5.182462 3.517059 4.267565 1.413176 19 O 4.044383 4.637914 4.267605 3.517091 1.413175 20 C 2.695856 3.443770 3.888316 3.339154 2.306092 21 H 2.448023 3.687929 4.917945 4.256598 3.104009 22 C 3.300917 3.936056 3.339148 3.888309 2.306095 23 H 3.397021 4.376618 4.256593 4.917945 3.104001 16 17 18 19 20 16 H 0.000000 17 H 1.798721 0.000000 18 O 2.049725 2.073328 0.000000 19 O 2.049721 2.073330 2.286024 0.000000 20 C 3.162770 2.897810 2.362874 1.425828 0.000000 21 H 3.738181 3.861315 3.096340 2.039607 1.096877 22 C 3.162769 2.897819 1.425829 2.362873 1.552996 23 H 3.738165 3.861318 2.039610 3.096321 2.211360 21 22 23 21 H 0.000000 22 C 2.211361 0.000000 23 H 2.374104 1.096877 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730995 -1.294418 0.107596 2 1 0 0.712054 -2.387490 0.142114 3 6 0 0.636590 -0.669336 1.480434 4 6 0 0.636580 0.669286 1.480457 5 6 0 0.730981 1.294415 0.107640 6 1 0 0.712027 2.387486 0.142193 7 6 0 2.033391 -0.778099 -0.573191 8 1 0 2.091598 -1.168135 -1.597254 9 1 0 2.901423 -1.169657 -0.034662 10 6 0 2.033386 0.778133 -0.573157 11 1 0 2.091606 1.168215 -1.597202 12 1 0 2.901409 1.169672 -0.034598 13 1 0 0.574751 -1.277907 2.378717 14 1 0 0.574735 1.277825 2.378760 15 6 0 -2.342220 -0.000001 0.287852 16 1 0 -3.405865 -0.000006 0.020809 17 1 0 -2.229777 0.000000 1.381769 18 8 0 -1.730215 -1.143012 -0.274326 19 8 0 -1.730228 1.143012 -0.274333 20 6 0 -0.441575 0.776505 -0.762218 21 1 0 -0.349864 1.187071 -1.775215 22 6 0 -0.441574 -0.776491 -0.762234 23 1 0 -0.349880 -1.187034 -1.775242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401432 1.1612315 1.0588951 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8143381939 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2enodprodblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000640 0.000001 Ang= 0.07 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) = -500.585701428 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000093947 -0.000005438 0.000336051 2 1 0.000004908 -0.000091417 -0.000028767 3 6 -0.000123347 -0.000150714 -0.000075205 4 6 -0.000123487 0.000150773 -0.000075191 5 6 0.000093969 0.000005416 0.000336005 6 1 0.000004963 0.000091424 -0.000028706 7 6 -0.000246111 0.000130712 -0.000055677 8 1 0.000034907 -0.000047376 -0.000022167 9 1 0.000016376 -0.000070484 0.000043811 10 6 -0.000246091 -0.000130652 -0.000055507 11 1 0.000034827 0.000047411 -0.000022177 12 1 0.000016433 0.000070475 0.000043720 13 1 0.000001692 0.000024873 -0.000073526 14 1 0.000001670 -0.000024874 -0.000073546 15 6 -0.000248455 -0.000000207 0.000248664 16 1 0.000051241 -0.000000063 -0.000258676 17 1 0.000110456 0.000000077 0.000057833 18 8 0.000524744 -0.000180352 0.000150315 19 8 0.000525029 0.000180601 0.000150942 20 6 -0.000250204 0.000267795 -0.000232072 21 1 -0.000013596 0.000032941 -0.000067207 22 6 -0.000250343 -0.000267839 -0.000231825 23 1 -0.000013528 -0.000033083 -0.000067092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525029 RMS 0.000161649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384836 RMS 0.000086462 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= -2.95D-05 DEPred=-2.97D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 8.4853D-01 1.2200D-01 Trust test= 9.96D-01 RLast= 4.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01052 0.01164 0.01621 Eigenvalues --- 0.01840 0.01966 0.03032 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04605 0.04831 0.04887 Eigenvalues --- 0.04944 0.05003 0.05535 0.06534 0.06854 Eigenvalues --- 0.07466 0.07565 0.07737 0.07817 0.08202 Eigenvalues --- 0.08376 0.08838 0.09660 0.10132 0.10208 Eigenvalues --- 0.11743 0.12147 0.12392 0.15066 0.16000 Eigenvalues --- 0.16865 0.18519 0.21664 0.23567 0.24233 Eigenvalues --- 0.25343 0.25536 0.27276 0.28069 0.28765 Eigenvalues --- 0.29802 0.32440 0.32905 0.33014 0.33071 Eigenvalues --- 0.33193 0.33195 0.33343 0.33380 0.33703 Eigenvalues --- 0.33878 0.34851 0.35907 0.36214 0.36233 Eigenvalues --- 0.37161 0.39042 0.51347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.87465952D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98743 0.03247 -0.01990 Iteration 1 RMS(Cart)= 0.00121983 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R2 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R3 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R4 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R5 2.52963 0.00014 0.00008 0.00020 0.00028 2.52991 R6 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R7 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R8 2.05372 -0.00008 0.00004 -0.00029 -0.00025 2.05347 R9 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R10 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R11 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R12 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R13 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 R14 2.94085 0.00008 0.00011 -0.00031 -0.00020 2.94065 R15 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R16 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 R17 2.07238 0.00001 0.00007 0.00025 0.00032 2.07270 R18 2.07809 0.00007 0.00011 0.00041 0.00052 2.07862 R19 2.67052 0.00021 -0.00028 0.00042 0.00014 2.67065 R20 2.67051 0.00021 -0.00028 0.00042 0.00014 2.67065 R21 2.69443 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R22 2.69442 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R23 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R24 2.93474 0.00025 0.00001 0.00176 0.00177 2.93651 R25 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 A1 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A2 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A3 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A4 1.88823 0.00005 0.00005 0.00069 0.00074 1.88896 A5 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A6 1.85111 -0.00006 -0.00014 -0.00010 -0.00023 1.85087 A7 1.99719 0.00003 0.00003 0.00020 0.00023 1.99743 A8 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A9 2.16513 0.00001 -0.00022 -0.00023 -0.00045 2.16468 A10 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A11 2.16513 0.00001 -0.00022 -0.00023 -0.00045 2.16468 A12 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A13 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A14 1.88822 0.00005 0.00005 0.00069 0.00074 1.88896 A15 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A16 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A17 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A18 1.85110 -0.00006 -0.00014 -0.00009 -0.00023 1.85087 A19 1.91176 0.00000 -0.00008 0.00021 0.00013 1.91190 A20 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A21 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A22 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A23 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A24 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A25 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A26 1.91177 0.00000 -0.00008 0.00021 0.00013 1.91190 A27 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A28 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A29 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A30 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A31 1.91921 0.00018 -0.00057 0.00139 0.00081 1.92002 A32 1.89986 -0.00008 0.00015 -0.00082 -0.00067 1.89920 A33 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A34 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A35 1.92992 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A36 1.88430 0.00009 0.00009 0.00050 0.00059 1.88489 A37 1.89612 -0.00011 -0.00001 0.00090 0.00088 1.89700 A38 1.89612 -0.00011 -0.00001 0.00090 0.00089 1.89700 A39 1.98889 -0.00023 -0.00003 -0.00201 -0.00204 1.98685 A40 1.90726 0.00009 -0.00014 0.00090 0.00076 1.90802 A41 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A42 1.87063 0.00007 0.00029 0.00065 0.00094 1.87157 A43 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A44 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A45 1.98888 -0.00023 -0.00003 -0.00201 -0.00203 1.98685 A46 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A47 1.90726 0.00009 -0.00014 0.00089 0.00076 1.90802 A48 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A49 1.87064 0.00007 0.00029 0.00065 0.00094 1.87157 A50 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 D1 -3.12522 -0.00001 -0.00001 -0.00026 -0.00028 -3.12550 D2 0.01629 0.00002 -0.00001 -0.00025 -0.00027 0.01603 D3 1.00931 -0.00010 -0.00009 -0.00092 -0.00101 1.00829 D4 -2.13236 -0.00006 -0.00009 -0.00091 -0.00100 -2.13337 D5 -0.99555 -0.00003 0.00006 -0.00076 -0.00070 -0.99624 D6 2.14597 0.00001 0.00006 -0.00075 -0.00068 2.14528 D7 1.04016 -0.00004 0.00002 -0.00052 -0.00050 1.03966 D8 -0.99730 0.00000 -0.00001 -0.00014 -0.00016 -0.99745 D9 -3.12020 0.00002 -0.00003 0.00003 0.00000 -3.12020 D10 -3.07875 0.00003 0.00013 0.00030 0.00043 -3.07831 D11 1.16698 0.00008 0.00010 0.00067 0.00077 1.16775 D12 -0.95592 0.00009 0.00009 0.00084 0.00093 -0.95499 D13 -1.04120 -0.00004 0.00006 -0.00034 -0.00029 -1.04149 D14 -3.07866 0.00000 0.00003 0.00003 0.00005 -3.07860 D15 1.08163 0.00002 0.00001 0.00020 0.00021 1.08183 D16 1.05931 0.00004 0.00007 0.00154 0.00161 1.06091 D17 3.10367 0.00000 0.00003 0.00020 0.00024 3.10391 D18 -1.03255 0.00003 -0.00019 0.00139 0.00121 -1.03134 D19 -1.09922 0.00005 -0.00002 0.00178 0.00176 -1.09746 D20 0.94514 0.00001 -0.00005 0.00045 0.00039 0.94553 D21 3.09211 0.00004 -0.00027 0.00163 0.00136 3.09347 D22 -3.12800 0.00005 0.00001 0.00142 0.00143 -3.12657 D23 -1.08364 0.00001 -0.00002 0.00009 0.00006 -1.08358 D24 1.06333 0.00004 -0.00024 0.00127 0.00103 1.06436 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14151 0.00003 0.00000 0.00001 0.00001 3.14152 D27 -3.14152 -0.00003 0.00000 -0.00001 -0.00001 -3.14153 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.12522 0.00001 0.00001 0.00026 0.00028 3.12550 D30 -1.00931 0.00010 0.00009 0.00092 0.00101 -1.00829 D31 0.99555 0.00003 -0.00006 0.00076 0.00070 0.99624 D32 -0.01629 -0.00002 0.00001 0.00025 0.00027 -0.01603 D33 2.13236 0.00006 0.00009 0.00091 0.00100 2.13336 D34 -2.14597 -0.00001 -0.00006 0.00075 0.00069 -2.14528 D35 0.95593 -0.00009 -0.00009 -0.00085 -0.00093 0.95500 D36 3.07876 -0.00003 -0.00014 -0.00030 -0.00044 3.07832 D37 -1.16696 -0.00008 -0.00011 -0.00068 -0.00078 -1.16774 D38 3.12021 -0.00002 0.00003 -0.00003 0.00000 3.12021 D39 -1.04015 0.00004 -0.00002 0.00051 0.00049 -1.03966 D40 0.99731 0.00000 0.00001 0.00014 0.00015 0.99746 D41 -1.08162 -0.00002 -0.00001 -0.00020 -0.00021 -1.08183 D42 1.04121 0.00004 -0.00006 0.00034 0.00028 1.04150 D43 3.07867 0.00000 -0.00003 -0.00003 -0.00006 3.07861 D44 1.09925 -0.00005 0.00002 -0.00179 -0.00177 1.09748 D45 -3.09209 -0.00004 0.00027 -0.00164 -0.00137 -3.09345 D46 -0.94512 -0.00001 0.00005 -0.00045 -0.00040 -0.94552 D47 -1.05929 -0.00004 -0.00007 -0.00155 -0.00161 -1.06090 D48 1.03257 -0.00003 0.00018 -0.00140 -0.00121 1.03135 D49 -3.10365 0.00000 -0.00004 -0.00021 -0.00024 -3.10390 D50 3.12802 -0.00005 -0.00001 -0.00143 -0.00144 3.12658 D51 -1.06331 -0.00004 0.00024 -0.00128 -0.00104 -1.06435 D52 1.08366 -0.00001 0.00002 -0.00009 -0.00007 1.08359 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 -2.10925 -0.00004 0.00009 -0.00054 -0.00045 -2.10970 D55 2.10462 -0.00005 -0.00007 -0.00030 -0.00037 2.10425 D56 2.10923 0.00004 -0.00009 0.00055 0.00046 2.10969 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D58 -2.06933 -0.00001 -0.00015 0.00024 0.00009 -2.06924 D59 -2.10464 0.00005 0.00007 0.00031 0.00038 -2.10427 D60 2.06930 0.00001 0.00015 -0.00023 -0.00008 2.06922 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 2.44877 -0.00015 0.00035 -0.00648 -0.00613 2.44264 D63 -1.72432 -0.00001 -0.00019 -0.00539 -0.00558 -1.72990 D64 0.38904 -0.00005 0.00004 -0.00534 -0.00530 0.38374 D65 -2.44879 0.00015 -0.00035 0.00649 0.00614 -2.44265 D66 1.72430 0.00001 0.00019 0.00539 0.00559 1.72989 D67 -0.38906 0.00005 -0.00004 0.00535 0.00531 -0.38375 D68 1.85774 -0.00004 0.00001 0.00181 0.00182 1.85956 D69 -0.23289 0.00004 -0.00001 0.00316 0.00316 -0.22973 D70 -2.31306 -0.00001 0.00002 0.00213 0.00216 -2.31090 D71 -1.85771 0.00004 -0.00001 -0.00182 -0.00183 -1.85954 D72 2.31309 0.00001 -0.00002 -0.00215 -0.00217 2.31092 D73 0.23293 -0.00004 0.00001 -0.00318 -0.00317 0.22975 D74 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D75 2.14139 -0.00023 -0.00003 -0.00247 -0.00250 2.13889 D76 -2.11879 -0.00010 0.00023 -0.00137 -0.00115 -2.11993 D77 -2.14143 0.00023 0.00003 0.00249 0.00252 -2.13891 D78 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D79 2.02299 0.00012 0.00026 0.00111 0.00136 2.02435 D80 2.11875 0.00010 -0.00023 0.00139 0.00116 2.11991 D81 -2.02303 -0.00012 -0.00025 -0.00109 -0.00135 -2.02438 D82 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005591 0.001800 NO RMS Displacement 0.001220 0.001200 NO Predicted change in Energy=-4.807842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773283 -1.294690 0.110211 2 1 0 0.754503 -2.387946 0.144448 3 6 0 0.674785 -0.669591 1.482377 4 6 0 0.674801 0.669177 1.482556 5 6 0 0.773316 1.294640 0.110557 6 1 0 0.754564 2.387887 0.145085 7 6 0 2.076615 -0.778015 -0.568152 8 1 0 2.137041 -1.168172 -1.592106 9 1 0 2.943622 -1.169654 -0.027782 10 6 0 2.076637 0.778112 -0.567940 11 1 0 2.137083 1.168548 -1.591786 12 1 0 2.943652 1.169578 -0.027454 13 1 0 0.610227 -1.277785 2.380562 14 1 0 0.610258 1.277133 2.380903 15 6 0 -2.299857 0.000003 0.285555 16 1 0 -3.362108 0.000051 0.012341 17 1 0 -2.192807 -0.000132 1.380289 18 8 0 -1.685426 -1.143252 -0.273653 19 8 0 -1.685398 1.143378 -0.273376 20 6 0 -0.397690 0.777072 -0.761765 21 1 0 -0.305161 1.188306 -1.774621 22 6 0 -0.397715 -0.776859 -0.761966 23 1 0 -0.305210 -1.187833 -1.774930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093952 0.000000 3 C 1.511056 2.179255 0.000000 4 C 2.397875 3.338096 1.338769 0.000000 5 C 2.589331 3.682790 2.397875 1.511056 0.000000 6 H 3.682790 4.775833 3.338096 2.179255 1.093952 7 C 1.557500 2.201739 2.486273 2.874866 2.540696 8 H 2.184886 2.532762 3.440817 3.868791 3.290023 9 H 2.178314 2.511203 2.770968 3.287852 3.286657 10 C 2.540695 3.504206 2.874863 2.486271 1.557500 11 H 3.290029 4.192217 3.868792 3.440817 2.184888 12 H 3.286651 4.180658 3.287840 2.770959 2.178312 13 H 2.276261 2.500696 1.086648 2.145052 3.434660 14 H 3.434661 4.295968 2.145052 1.086648 2.276261 15 C 3.339336 3.879604 3.275551 3.275545 3.339326 16 H 4.334442 4.760931 4.348095 4.348091 4.334436 17 H 3.476589 3.989435 2.946469 2.946457 3.476570 18 O 2.493098 2.770799 2.979697 3.455408 3.483727 19 O 3.483738 4.312533 3.455429 2.979715 2.493102 20 C 2.534506 3.487995 2.877362 2.489750 1.549218 21 H 3.298621 4.194674 3.875579 3.440788 2.174469 22 C 1.549218 2.178254 2.489747 2.877358 2.534506 23 H 2.174471 2.499455 3.440787 3.875580 3.298629 6 7 8 9 10 6 H 0.000000 7 C 3.504206 0.000000 8 H 4.192211 1.097431 0.000000 9 H 4.180665 1.094113 1.760025 0.000000 10 C 2.201740 1.556127 2.200134 2.199370 0.000000 11 H 2.532760 2.200134 2.336719 2.926397 1.097431 12 H 2.511205 2.199370 2.926403 2.339232 1.094113 13 H 4.295968 3.330913 4.257378 3.355077 3.882104 14 H 2.500696 3.882108 4.908705 4.151279 3.330910 15 C 3.879588 4.526327 4.957450 5.381483 4.526324 16 H 4.760921 5.524678 5.846335 6.413428 5.524677 17 H 3.989405 4.757046 5.380245 5.452830 4.757038 18 O 4.312521 3.791185 4.043538 4.635649 4.234545 19 O 2.770799 4.234546 4.657612 5.180566 3.791187 20 C 2.178254 2.928817 3.301258 3.936095 2.481908 21 H 2.499456 3.315846 3.398624 4.377900 2.701351 22 C 3.487995 2.481909 2.695783 3.443523 2.928823 23 H 4.194681 2.701361 2.449163 3.688871 3.315865 11 12 13 14 15 11 H 0.000000 12 H 1.760025 0.000000 13 H 4.908705 4.151265 0.000000 14 H 4.257376 3.355068 2.554918 0.000000 15 C 4.957454 5.381474 3.806624 3.806614 0.000000 16 H 5.846342 6.413422 4.797998 4.797990 1.096824 17 H 5.380241 5.452813 3.238818 3.238797 1.099956 18 O 4.657626 5.180556 3.511834 4.263226 1.413249 19 O 4.043538 4.635651 4.263251 3.511855 1.413248 20 C 2.695787 3.443521 3.887487 3.338021 2.306286 21 H 2.449158 3.688865 4.917833 4.256085 3.104062 22 C 3.301274 3.936097 3.338017 3.887482 2.306288 23 H 3.398657 4.377917 4.256081 4.917833 3.104057 16 17 18 19 20 16 H 0.000000 17 H 1.799597 0.000000 18 O 2.049438 2.073568 0.000000 19 O 2.049436 2.073569 2.286630 0.000000 20 C 3.160818 2.900842 2.363084 1.425094 0.000000 21 H 3.734984 3.863813 3.097451 2.039806 1.097065 22 C 3.160818 2.900848 1.425095 2.363083 1.553932 23 H 3.734974 3.863815 2.039808 3.097439 2.212670 21 22 23 21 H 0.000000 22 C 2.212670 0.000000 23 H 2.376138 1.097065 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730911 -1.294666 0.107923 2 1 0 0.712179 -2.387918 0.142310 3 6 0 0.633625 -0.669400 1.480099 4 6 0 0.633618 0.669368 1.480114 5 6 0 0.730902 1.294665 0.107951 6 1 0 0.712163 2.387915 0.142362 7 6 0 2.033630 -0.778053 -0.571664 8 1 0 2.093151 -1.168334 -1.595623 9 1 0 2.901125 -1.169611 -0.032017 10 6 0 2.033627 0.778075 -0.571642 11 1 0 2.093156 1.168385 -1.595590 12 1 0 2.901116 1.169621 -0.031977 13 1 0 0.569876 -1.277485 2.378416 14 1 0 0.569865 1.277433 2.378443 15 6 0 -2.342093 -0.000001 0.285844 16 1 0 -3.404586 -0.000004 0.013575 17 1 0 -2.234068 0.000000 1.380482 18 8 0 -1.728141 -1.143315 -0.273771 19 8 0 -1.728150 1.143315 -0.273775 20 6 0 -0.440872 0.776970 -0.763265 21 1 0 -0.349250 1.188081 -1.776253 22 6 0 -0.440871 -0.776961 -0.763275 23 1 0 -0.349261 -1.188057 -1.776271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401113 1.1622249 1.0594496 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9046555022 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2enodprodblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000421 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707386 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 0.000075545 -0.000024476 -0.000001592 2 1 -0.000004440 0.000021814 -0.000016624 3 6 -0.000020889 0.000093521 0.000004633 4 6 -0.000020976 -0.000093489 0.000004572 5 6 0.000075581 0.000024529 -0.000001607 6 1 -0.000004429 -0.000021824 -0.000016612 7 6 -0.000055724 0.000033873 0.000040698 8 1 0.000009794 -0.000025030 0.000013920 9 1 -0.000005579 -0.000021866 -0.000016352 10 6 -0.000055743 -0.000033838 0.000040820 11 1 0.000009753 0.000025042 0.000013909 12 1 -0.000005542 0.000021862 -0.000016416 13 1 -0.000011998 -0.000043745 -0.000011625 14 1 -0.000012005 0.000043726 -0.000011631 15 6 -0.000415159 -0.000000122 0.000188214 16 1 0.000082015 -0.000000049 -0.000076835 17 1 0.000072129 0.000000075 -0.000136000 18 8 0.000124167 -0.000127324 0.000139139 19 8 0.000124361 0.000127465 0.000139553 20 6 0.000022739 -0.000051154 -0.000161486 21 1 -0.000003152 -0.000042086 0.000021270 22 6 0.000022662 0.000051115 -0.000161307 23 1 -0.000003109 0.000041983 0.000021362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415159 RMS 0.000081763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131649 RMS 0.000031829 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= -5.96D-06 DEPred=-4.81D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.3096D-02 Trust test= 1.24D+00 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00729 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02956 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04614 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05471 0.06535 0.06668 Eigenvalues --- 0.07455 0.07566 0.07740 0.07893 0.08384 Eigenvalues --- 0.08468 0.08780 0.09216 0.10140 0.10370 Eigenvalues --- 0.11745 0.12150 0.12553 0.15300 0.16000 Eigenvalues --- 0.16852 0.18523 0.21770 0.23883 0.24230 Eigenvalues --- 0.25536 0.25930 0.27233 0.28070 0.28841 Eigenvalues --- 0.29991 0.32674 0.32905 0.33014 0.33070 Eigenvalues --- 0.33195 0.33196 0.33359 0.33380 0.33794 Eigenvalues --- 0.34443 0.35570 0.35919 0.36214 0.37146 Eigenvalues --- 0.39053 0.39392 0.52177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.08585918D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37755 -0.33557 -0.06612 0.02414 Iteration 1 RMS(Cart)= 0.00117819 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R2 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R3 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R4 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R5 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R6 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R7 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R8 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R11 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R12 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R13 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94047 R15 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R16 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R17 2.07270 -0.00006 0.00011 -0.00014 -0.00003 2.07266 R18 2.07862 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R19 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R20 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R21 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R22 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R23 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R24 2.93651 -0.00006 0.00073 -0.00054 0.00019 2.93670 R25 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 A1 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A2 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A3 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A4 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A5 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A6 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A7 1.99743 0.00000 0.00005 -0.00005 0.00000 1.99743 A8 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A9 2.16468 0.00004 0.00002 0.00014 0.00016 2.16485 A10 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A11 2.16468 0.00004 0.00002 0.00014 0.00016 2.16485 A12 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A13 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A14 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A15 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A16 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A17 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A18 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A19 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A20 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A21 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A22 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A23 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A24 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A25 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A26 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A27 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A28 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A29 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A30 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A31 1.92002 0.00009 0.00090 0.00018 0.00107 1.92109 A32 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A33 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A34 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A35 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A36 1.88489 -0.00005 0.00009 0.00010 0.00018 1.88507 A37 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 A38 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 A39 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A40 1.90802 0.00003 0.00044 0.00003 0.00048 1.90850 A41 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A42 1.87157 0.00002 0.00002 0.00056 0.00058 1.87215 A43 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A44 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A45 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A46 1.91152 0.00000 -0.00014 0.00007 -0.00008 1.91144 A47 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A48 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A49 1.87157 0.00002 0.00002 0.00056 0.00057 1.87215 A50 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 D1 -3.12550 0.00000 -0.00011 0.00009 -0.00001 -3.12551 D2 0.01603 0.00000 -0.00013 -0.00046 -0.00059 0.01544 D3 1.00829 0.00000 -0.00027 -0.00007 -0.00034 1.00795 D4 -2.13337 0.00000 -0.00030 -0.00062 -0.00092 -2.13429 D5 -0.99624 -0.00002 -0.00036 -0.00017 -0.00053 -0.99678 D6 2.14528 -0.00002 -0.00039 -0.00073 -0.00111 2.14417 D7 1.03966 -0.00002 -0.00016 -0.00027 -0.00044 1.03923 D8 -0.99745 0.00001 -0.00006 0.00005 -0.00001 -0.99746 D9 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D10 -3.07831 0.00000 0.00003 -0.00002 0.00002 -3.07830 D11 1.16775 0.00002 0.00014 0.00031 0.00044 1.16820 D12 -0.95499 0.00001 0.00025 0.00003 0.00027 -0.95472 D13 -1.04149 -0.00002 -0.00013 -0.00022 -0.00034 -1.04183 D14 -3.07860 0.00000 -0.00002 0.00011 0.00008 -3.07852 D15 1.08183 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D16 1.06091 0.00000 0.00052 0.00015 0.00067 1.06159 D17 3.10391 0.00001 0.00005 0.00012 0.00017 3.10407 D18 -1.03134 0.00000 0.00061 -0.00029 0.00032 -1.03102 D19 -1.09746 0.00002 0.00069 0.00025 0.00094 -1.09652 D20 0.94553 0.00002 0.00022 0.00022 0.00043 0.94596 D21 3.09347 0.00001 0.00078 -0.00019 0.00059 3.09406 D22 -3.12657 0.00001 0.00053 0.00015 0.00068 -3.12589 D23 -1.08358 0.00001 0.00005 0.00012 0.00017 -1.08340 D24 1.06436 0.00000 0.00062 -0.00029 0.00033 1.06469 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14152 0.00000 -0.00003 -0.00057 -0.00060 3.14093 D27 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14093 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.12550 0.00000 0.00010 -0.00009 0.00001 3.12551 D30 -1.00829 0.00000 0.00027 0.00007 0.00034 -1.00795 D31 0.99624 0.00002 0.00036 0.00017 0.00053 0.99678 D32 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D33 2.13336 0.00000 0.00030 0.00062 0.00092 2.13428 D34 -2.14528 0.00002 0.00039 0.00073 0.00111 -2.14417 D35 0.95500 -0.00001 -0.00025 -0.00003 -0.00028 0.95472 D36 3.07832 0.00000 -0.00004 0.00001 -0.00002 3.07830 D37 -1.16774 -0.00002 -0.00014 -0.00031 -0.00045 -1.16819 D38 3.12021 0.00001 -0.00005 0.00023 0.00018 3.12038 D39 -1.03966 0.00002 0.00016 0.00027 0.00043 -1.03922 D40 0.99746 -0.00001 0.00006 -0.00005 0.00000 0.99747 D41 -1.08183 0.00001 -0.00009 0.00017 0.00008 -1.08175 D42 1.04150 0.00002 0.00013 0.00021 0.00034 1.04183 D43 3.07861 0.00000 0.00002 -0.00011 -0.00009 3.07852 D44 1.09748 -0.00002 -0.00069 -0.00026 -0.00095 1.09653 D45 -3.09345 -0.00001 -0.00079 0.00019 -0.00060 -3.09405 D46 -0.94552 -0.00002 -0.00022 -0.00022 -0.00044 -0.94596 D47 -1.06090 0.00000 -0.00052 -0.00016 -0.00068 -1.06158 D48 1.03135 0.00000 -0.00062 0.00029 -0.00033 1.03102 D49 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10407 D50 3.12658 -0.00001 -0.00053 -0.00016 -0.00069 3.12590 D51 -1.06435 0.00000 -0.00062 0.00029 -0.00033 -1.06468 D52 1.08359 -0.00001 -0.00005 -0.00012 -0.00018 1.08341 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10970 0.00000 -0.00027 0.00021 -0.00005 -2.10976 D55 2.10425 0.00000 -0.00003 0.00007 0.00004 2.10429 D56 2.10969 0.00000 0.00027 -0.00021 0.00006 2.10975 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06924 0.00000 0.00024 -0.00014 0.00010 -2.06914 D59 -2.10427 0.00000 0.00003 -0.00007 -0.00003 -2.10430 D60 2.06922 0.00000 -0.00023 0.00014 -0.00009 2.06913 D61 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D62 2.44264 -0.00007 -0.00302 -0.00270 -0.00572 2.43692 D63 -1.72990 0.00003 -0.00224 -0.00255 -0.00478 -1.73469 D64 0.38374 -0.00007 -0.00240 -0.00356 -0.00595 0.37778 D65 -2.44265 0.00007 0.00302 0.00271 0.00573 -2.43692 D66 1.72989 -0.00003 0.00224 0.00255 0.00479 1.73468 D67 -0.38375 0.00007 0.00240 0.00356 0.00596 -0.37779 D68 1.85956 0.00002 0.00087 0.00200 0.00288 1.86244 D69 -0.22973 0.00003 0.00140 0.00206 0.00346 -0.22627 D70 -2.31090 0.00003 0.00104 0.00216 0.00319 -2.30770 D71 -1.85954 -0.00002 -0.00088 -0.00201 -0.00289 -1.86243 D72 2.31092 -0.00003 -0.00104 -0.00216 -0.00321 2.30771 D73 0.22975 -0.00003 -0.00140 -0.00207 -0.00348 0.22628 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.13889 -0.00005 -0.00084 -0.00039 -0.00123 2.13765 D76 -2.11993 -0.00002 -0.00066 0.00017 -0.00049 -2.12042 D77 -2.13891 0.00005 0.00084 0.00040 0.00124 -2.13766 D78 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D79 2.02435 0.00003 0.00018 0.00057 0.00075 2.02510 D80 2.11991 0.00002 0.00066 -0.00016 0.00050 2.12041 D81 -2.02438 -0.00003 -0.00018 -0.00056 -0.00074 -2.02511 D82 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008094 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-1.410436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773987 -1.294666 0.110150 2 1 0 0.755223 -2.387960 0.144185 3 6 0 0.675160 -0.669604 1.482197 4 6 0 0.675178 0.669193 1.482375 5 6 0 0.774023 1.294618 0.110495 6 1 0 0.755289 2.387903 0.144820 7 6 0 2.076969 -0.777966 -0.568454 8 1 0 2.137191 -1.168367 -1.592344 9 1 0 2.944117 -1.169770 -0.028345 10 6 0 2.076992 0.778062 -0.568244 11 1 0 2.137228 1.168737 -1.592029 12 1 0 2.944149 1.169695 -0.028028 13 1 0 0.609852 -1.277930 2.380209 14 1 0 0.609886 1.277281 2.380549 15 6 0 -2.301016 0.000001 0.285777 16 1 0 -3.362172 0.000051 0.008409 17 1 0 -2.197090 -0.000141 1.380684 18 8 0 -1.684256 -1.143512 -0.270908 19 8 0 -1.684224 1.143638 -0.270617 20 6 0 -0.397583 0.777125 -0.761253 21 1 0 -0.306119 1.188281 -1.774253 22 6 0 -0.397607 -0.776909 -0.761457 23 1 0 -0.306160 -1.187802 -1.774566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093984 0.000000 3 C 1.510954 2.179320 0.000000 4 C 2.397813 3.338165 1.338797 0.000000 5 C 2.589284 3.682780 2.397813 1.510954 0.000000 6 H 3.682780 4.775864 3.338165 2.179320 1.093984 7 C 1.557320 2.201578 2.486359 2.874924 2.540521 8 H 2.184665 2.532346 3.440799 3.868850 3.290012 9 H 2.178128 2.510978 2.771294 3.288183 3.286608 10 C 2.540521 3.504044 2.874922 2.486358 1.557320 11 H 3.290015 4.192192 3.868851 3.440799 2.184666 12 H 3.286606 4.180666 3.288178 2.771290 2.178128 13 H 2.276047 2.500621 1.086624 2.145148 3.434611 14 H 3.434611 4.296097 2.145148 1.086624 2.276046 15 C 3.341056 3.881109 3.276799 3.276797 3.341051 16 H 4.335257 4.761720 4.349774 4.349772 4.335254 17 H 3.480998 3.993340 2.950983 2.950978 3.480990 18 O 2.492190 2.769839 2.977383 3.453524 3.483257 19 O 3.483262 4.312209 3.453533 2.977391 2.492192 20 C 2.534608 3.488057 2.876955 2.489243 1.549324 21 H 3.298884 4.194801 3.875450 3.440643 2.174923 22 C 1.549324 2.178231 2.489242 2.876953 2.534608 23 H 2.174924 2.499704 3.440642 3.875450 3.298887 6 7 8 9 10 6 H 0.000000 7 C 3.504044 0.000000 8 H 4.192189 1.097447 0.000000 9 H 4.180669 1.094154 1.759893 0.000000 10 C 2.201578 1.556028 2.200225 2.199420 0.000000 11 H 2.532345 2.200225 2.337104 2.926566 1.097447 12 H 2.510978 2.199420 2.926568 2.339466 1.094154 13 H 4.296097 3.331217 4.257458 3.355835 3.882394 14 H 2.500621 3.882395 4.908944 4.152044 3.331216 15 C 3.881102 4.527880 4.958841 5.383164 4.527879 16 H 4.761715 5.524702 5.845562 6.413978 5.524702 17 H 3.993326 4.761484 5.384202 5.457600 4.761480 18 O 4.312204 3.790642 4.043546 4.634798 4.234127 19 O 2.769839 4.234128 4.657847 5.179970 3.790643 20 C 2.178231 2.928974 3.301625 3.936307 2.482090 21 H 2.499704 3.316502 3.399506 4.378656 2.702212 22 C 3.488057 2.482091 2.696073 3.443676 2.928976 23 H 4.194804 2.702217 2.450214 3.689703 3.316511 11 12 13 14 15 11 H 0.000000 12 H 1.759893 0.000000 13 H 4.908944 4.152038 0.000000 14 H 4.257457 3.355831 2.555211 0.000000 15 C 4.958842 5.383161 3.806955 3.806950 0.000000 16 H 5.845565 6.413975 4.799546 4.799543 1.096806 17 H 5.384200 5.457593 3.242024 3.242014 1.099828 18 O 4.657853 5.179966 3.508478 4.260699 1.413476 19 O 4.043545 4.634799 4.260710 3.508488 1.413476 20 C 2.696075 3.443676 3.886767 3.337076 2.307218 21 H 2.450211 3.689700 4.917393 4.255511 3.104087 22 C 3.301632 3.936307 3.337074 3.886765 2.307218 23 H 3.399520 4.378664 4.255509 4.917393 3.104084 16 17 18 19 20 16 H 0.000000 17 H 1.800154 0.000000 18 O 2.049673 2.073175 0.000000 19 O 2.049672 2.073175 2.287150 0.000000 20 C 3.159907 2.903491 2.363220 1.424956 0.000000 21 H 3.732189 3.865456 3.097833 2.040120 1.097080 22 C 3.159906 2.903494 1.424957 2.363220 1.554034 23 H 3.732185 3.865456 2.040121 3.097827 2.212712 21 22 23 21 H 0.000000 22 C 2.212713 0.000000 23 H 2.376083 1.097080 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731217 -1.294643 0.107928 2 1 0 0.712475 -2.387932 0.142106 3 6 0 0.632590 -0.669406 1.479910 4 6 0 0.632588 0.669391 1.479916 5 6 0 0.731212 1.294642 0.107941 6 1 0 0.712467 2.387931 0.142129 7 6 0 2.034086 -0.778009 -0.570942 8 1 0 2.094157 -1.168540 -1.594791 9 1 0 2.901323 -1.169731 -0.030916 10 6 0 2.034085 0.778019 -0.570932 11 1 0 2.094159 1.168563 -1.594776 12 1 0 2.901319 1.169735 -0.030899 13 1 0 0.567430 -1.277617 2.378010 14 1 0 0.567425 1.277594 2.378023 15 6 0 -2.343780 -0.000001 0.283861 16 1 0 -3.404978 -0.000002 0.006656 17 1 0 -2.239685 0.000000 1.378752 18 8 0 -1.727087 -1.143575 -0.272772 19 8 0 -1.727091 1.143575 -0.272774 20 6 0 -0.440519 0.777019 -0.763561 21 1 0 -0.349217 1.188047 -1.776628 22 6 0 -0.440519 -0.777015 -0.763566 23 1 0 -0.349221 -1.188036 -1.776636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404777 1.1623218 1.0593412 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9082235071 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2enodprodblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000216 0.000000 Ang= 0.02 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) = -500.585709212 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 0.000010040 -0.000039743 -0.000097673 2 1 -0.000002872 0.000042206 0.000003772 3 6 -0.000015010 0.000119526 0.000035859 4 6 -0.000015058 -0.000119564 0.000035824 5 6 0.000010093 0.000039798 -0.000097708 6 1 -0.000002880 -0.000042201 0.000003766 7 6 0.000018969 -0.000024436 0.000027067 8 1 0.000003282 0.000002511 0.000006964 9 1 -0.000014262 0.000007189 -0.000018468 10 6 0.000018952 0.000024448 0.000027118 11 1 0.000003267 -0.000002507 0.000006957 12 1 -0.000014242 -0.000007182 -0.000018492 13 1 -0.000003906 -0.000032840 0.000013268 14 1 -0.000003906 0.000032847 0.000013286 15 6 0.000021572 -0.000000053 -0.000000204 16 1 0.000045521 -0.000000024 -0.000008630 17 1 -0.000026034 0.000000036 -0.000056787 18 8 -0.000062206 -0.000090159 0.000070919 19 8 -0.000062127 0.000090229 0.000071119 20 6 0.000043454 -0.000162569 -0.000034042 21 1 0.000001951 -0.000024361 0.000024978 22 6 0.000043437 0.000162532 -0.000033914 23 1 0.000001966 0.000024320 0.000025024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162569 RMS 0.000049179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108718 RMS 0.000020855 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.83D-06 DEPred=-1.41D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9456D-02 Trust test= 1.29D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03034 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05012 0.05502 0.06535 0.06873 Eigenvalues --- 0.07487 0.07567 0.07741 0.07930 0.08388 Eigenvalues --- 0.08430 0.08788 0.09268 0.10145 0.10594 Eigenvalues --- 0.11746 0.12149 0.12701 0.15070 0.16000 Eigenvalues --- 0.16847 0.18526 0.21787 0.24076 0.24229 Eigenvalues --- 0.25536 0.25909 0.27387 0.28070 0.28694 Eigenvalues --- 0.30306 0.32822 0.32905 0.33014 0.33127 Eigenvalues --- 0.33195 0.33214 0.33376 0.33380 0.33822 Eigenvalues --- 0.34202 0.35747 0.35931 0.36214 0.37056 Eigenvalues --- 0.39064 0.39539 0.52408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.51025261D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36322 -0.41477 0.03740 0.01448 -0.00033 Iteration 1 RMS(Cart)= 0.00071064 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R2 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R3 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R5 2.52996 -0.00007 0.00000 -0.00009 -0.00009 2.52987 R6 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R7 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R8 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R12 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R14 2.94047 -0.00001 -0.00004 -0.00005 -0.00009 2.94038 R15 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R16 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R17 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R18 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R19 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R20 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R21 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R22 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R23 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R24 2.93670 -0.00011 -0.00006 -0.00038 -0.00044 2.93626 R25 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 A1 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A2 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A3 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A4 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A5 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A6 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A7 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A8 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A9 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A10 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A11 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A12 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A13 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A14 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A15 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A18 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A19 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A20 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A23 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A24 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A27 1.90624 0.00001 -0.00003 0.00012 0.00008 1.90632 A28 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A29 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.92109 0.00000 0.00039 -0.00026 0.00013 1.92123 A32 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A33 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A34 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A35 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A36 1.88507 0.00004 0.00005 0.00044 0.00049 1.88556 A37 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A38 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89818 A39 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A40 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A41 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A42 1.87215 0.00000 0.00016 -0.00002 0.00015 1.87229 A43 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A44 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A45 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A46 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A47 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A48 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A49 1.87215 0.00000 0.00016 -0.00002 0.00014 1.87229 A50 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 D1 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D2 0.01544 0.00000 -0.00018 0.00003 -0.00014 0.01529 D3 1.00795 0.00001 -0.00007 0.00003 -0.00005 1.00791 D4 -2.13429 0.00001 -0.00027 0.00002 -0.00025 -2.13453 D5 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D6 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14370 D7 1.03923 0.00000 -0.00016 0.00011 -0.00005 1.03918 D8 -0.99746 0.00000 0.00001 0.00000 0.00002 -0.99745 D9 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D10 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07827 D11 1.16820 0.00000 0.00014 -0.00005 0.00008 1.16828 D12 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D13 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D14 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D15 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D16 1.06159 -0.00002 0.00017 -0.00025 -0.00009 1.06150 D17 3.10407 0.00000 0.00005 -0.00006 -0.00002 3.10406 D18 -1.03102 -0.00001 0.00009 -0.00015 -0.00007 -1.03109 D19 -1.09652 0.00000 0.00025 -0.00003 0.00022 -1.09630 D20 0.94596 0.00002 0.00014 0.00016 0.00029 0.94626 D21 3.09406 0.00001 0.00017 0.00007 0.00024 3.09430 D22 -3.12589 -0.00002 0.00018 -0.00013 0.00004 -3.12585 D23 -1.08340 0.00000 0.00006 0.00006 0.00011 -1.08329 D24 1.06469 -0.00001 0.00010 -0.00003 0.00006 1.06475 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D27 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14072 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D30 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D31 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D32 -0.01544 0.00000 0.00018 -0.00003 0.00014 -0.01529 D33 2.13428 -0.00001 0.00027 -0.00002 0.00025 2.13453 D34 -2.14417 0.00001 0.00034 0.00013 0.00047 -2.14370 D35 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D36 3.07830 0.00000 0.00003 -0.00006 -0.00003 3.07828 D37 -1.16819 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D38 3.12038 0.00001 0.00007 -0.00002 0.00005 3.12044 D39 -1.03922 0.00000 0.00016 -0.00011 0.00004 -1.03918 D40 0.99747 0.00000 -0.00001 0.00000 -0.00002 0.99745 D41 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D42 1.04183 0.00001 0.00013 0.00000 0.00014 1.04197 D43 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D44 1.09653 0.00000 -0.00025 0.00003 -0.00022 1.09630 D45 -3.09405 -0.00001 -0.00017 -0.00007 -0.00024 -3.09430 D46 -0.94596 -0.00002 -0.00014 -0.00016 -0.00030 -0.94626 D47 -1.06158 0.00002 -0.00017 0.00025 0.00008 -1.06150 D48 1.03102 0.00001 -0.00009 0.00015 0.00006 1.03109 D49 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D50 3.12590 0.00002 -0.00018 0.00013 -0.00005 3.12585 D51 -1.06468 0.00001 -0.00010 0.00003 -0.00007 -1.06475 D52 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D55 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D56 2.10975 -0.00001 0.00000 -0.00001 0.00000 2.10975 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06914 0.00000 0.00002 0.00008 0.00010 -2.06904 D59 -2.10430 -0.00001 -0.00002 -0.00008 -0.00010 -2.10440 D60 2.06913 0.00000 -0.00002 -0.00008 -0.00009 2.06904 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.43692 -0.00001 -0.00161 -0.00143 -0.00305 2.43387 D63 -1.73469 -0.00002 -0.00126 -0.00182 -0.00308 -1.73777 D64 0.37778 -0.00001 -0.00171 -0.00124 -0.00294 0.37484 D65 -2.43692 0.00001 0.00162 0.00144 0.00305 -2.43387 D66 1.73468 0.00002 0.00127 0.00182 0.00309 1.73777 D67 -0.37779 0.00001 0.00171 0.00124 0.00295 -0.37484 D68 1.86244 0.00002 0.00085 0.00087 0.00172 1.86417 D69 -0.22627 0.00001 0.00099 0.00078 0.00177 -0.22450 D70 -2.30770 0.00001 0.00092 0.00078 0.00170 -2.30601 D71 -1.86243 -0.00002 -0.00085 -0.00088 -0.00173 -1.86416 D72 2.30771 -0.00001 -0.00092 -0.00078 -0.00170 2.30601 D73 0.22628 -0.00001 -0.00100 -0.00078 -0.00177 0.22450 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.13765 -0.00001 -0.00036 0.00000 -0.00035 2.13730 D76 -2.12042 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D77 -2.13766 0.00001 0.00036 0.00000 0.00036 -2.13731 D78 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02510 0.00001 0.00022 0.00005 0.00027 2.02538 D80 2.12041 0.00000 0.00014 -0.00005 0.00009 2.12050 D81 -2.02511 -0.00001 -0.00021 -0.00005 -0.00026 -2.02538 D82 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005457 0.001800 NO RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-3.050964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774337 -1.294578 0.110086 2 1 0 0.755512 -2.387830 0.144090 3 6 0 0.675451 -0.669579 1.482233 4 6 0 0.675470 0.669169 1.482411 5 6 0 0.774374 1.294531 0.110430 6 1 0 0.755581 2.387774 0.144725 7 6 0 2.077209 -0.777942 -0.568660 8 1 0 2.137302 -1.168346 -1.592559 9 1 0 2.944452 -1.169774 -0.028759 10 6 0 2.077232 0.778037 -0.568453 11 1 0 2.137338 1.168712 -1.592247 12 1 0 2.944485 1.169699 -0.028447 13 1 0 0.609928 -1.278089 2.380137 14 1 0 0.609965 1.277443 2.380476 15 6 0 -2.301540 -0.000001 0.285740 16 1 0 -3.362012 0.000051 0.005958 17 1 0 -2.199978 -0.000146 1.380785 18 8 0 -1.683801 -1.143763 -0.269496 19 8 0 -1.683768 1.143888 -0.269196 20 6 0 -0.397589 0.777010 -0.760810 21 1 0 -0.306642 1.188043 -1.773881 22 6 0 -0.397612 -0.776792 -0.761015 23 1 0 -0.306679 -1.187559 -1.774195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093942 0.000000 3 C 1.511023 2.179317 0.000000 4 C 2.397781 3.338076 1.338748 0.000000 5 C 2.589109 3.682563 2.397781 1.511023 0.000000 6 H 3.682563 4.775604 3.338076 2.179317 1.093942 7 C 1.557268 2.201507 2.486530 2.875047 2.540411 8 H 2.184630 2.532279 3.440948 3.868960 3.289909 9 H 2.178130 2.510974 2.771580 3.288408 3.286549 10 C 2.540411 3.503909 2.875047 2.486530 1.557268 11 H 3.289910 4.192052 3.868960 3.440948 2.184630 12 H 3.286548 4.180596 3.288406 2.771579 2.178130 13 H 2.276056 2.500524 1.086650 2.145232 3.434674 14 H 3.434674 4.296141 2.145232 1.086650 2.276056 15 C 3.341826 3.881669 3.277560 3.277559 3.341824 16 H 4.335469 4.761834 4.350735 4.350735 4.335468 17 H 3.483788 3.995669 2.954069 2.954067 3.483785 18 O 2.491841 2.769297 2.976487 3.452834 3.483137 19 O 3.483139 4.312068 3.452837 2.976490 2.491841 20 C 2.534432 3.487793 2.876677 2.489000 1.549317 21 H 3.298674 4.194478 3.875247 3.440524 2.174985 22 C 1.549317 2.178154 2.489000 2.876677 2.534432 23 H 2.174986 2.499744 3.440524 3.875247 3.298675 6 7 8 9 10 6 H 0.000000 7 C 3.503909 0.000000 8 H 4.192051 1.097449 0.000000 9 H 4.180597 1.094136 1.759818 0.000000 10 C 2.201507 1.555980 2.200184 2.199388 0.000000 11 H 2.532278 2.200184 2.337057 2.926507 1.097449 12 H 2.510975 2.199388 2.926507 2.339473 1.094136 13 H 4.296141 3.331435 4.257608 3.356265 3.882630 14 H 2.500525 3.882630 4.909139 4.152483 3.331435 15 C 3.881667 4.528646 4.959471 5.384023 4.528645 16 H 4.761833 5.524544 5.844901 6.414139 5.524544 17 H 3.995665 4.764413 5.386786 5.460769 4.764412 18 O 4.312066 3.790584 4.043752 4.634583 4.234154 19 O 2.769297 4.234154 4.658143 5.179890 3.790584 20 C 2.178154 2.929065 3.301801 3.936381 2.482285 21 H 2.499744 3.316685 3.399751 4.378853 2.702594 22 C 3.487792 2.482285 2.696399 3.443838 2.929066 23 H 4.194479 2.702596 2.450797 3.690083 3.316688 11 12 13 14 15 11 H 0.000000 12 H 1.759818 0.000000 13 H 4.909139 4.152481 0.000000 14 H 4.257607 3.356264 2.555532 0.000000 15 C 4.959471 5.384022 3.807446 3.807445 0.000000 16 H 5.844902 6.414138 4.800695 4.800694 1.096759 17 H 5.386785 5.460767 3.244597 3.244594 1.099744 18 O 4.658145 5.179889 3.507105 4.259806 1.413534 19 O 4.043752 4.634583 4.259810 3.507108 1.413534 20 C 2.696399 3.443838 3.886395 3.336656 2.307388 21 H 2.450796 3.690082 4.917089 4.255213 3.103724 22 C 3.301802 3.936381 3.336655 3.886394 2.307389 23 H 3.399755 4.378856 4.255213 4.917089 3.103723 16 17 18 19 20 16 H 0.000000 17 H 1.800131 0.000000 18 O 2.049531 2.073095 0.000000 19 O 2.049530 2.073095 2.287651 0.000000 20 C 3.159020 2.904997 2.363282 1.424971 0.000000 21 H 3.730206 3.866320 3.097912 2.040222 1.097056 22 C 3.159019 2.904997 1.424971 2.363282 1.553802 23 H 3.730205 3.866320 2.040222 3.097910 2.212408 21 22 23 21 H 0.000000 22 C 2.212408 0.000000 23 H 2.375602 1.097056 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731376 -1.294555 0.107855 2 1 0 0.712561 -2.387802 0.142000 3 6 0 0.632218 -0.669376 1.479901 4 6 0 0.632217 0.669372 1.479903 5 6 0 0.731374 1.294554 0.107859 6 1 0 0.712559 2.387802 0.142007 7 6 0 2.034370 -0.777988 -0.570709 8 1 0 2.094665 -1.168525 -1.594545 9 1 0 2.901515 -1.169736 -0.030591 10 6 0 2.034370 0.777991 -0.570706 11 1 0 2.094666 1.168532 -1.594540 12 1 0 2.901514 1.169737 -0.030585 13 1 0 0.566532 -1.277770 2.377872 14 1 0 0.566531 1.277762 2.377876 15 6 0 -2.344553 0.000000 0.282751 16 1 0 -3.404972 -0.000001 0.002766 17 1 0 -2.243201 0.000000 1.377815 18 8 0 -1.726692 -1.143826 -0.272216 19 8 0 -1.726693 1.143826 -0.272217 20 6 0 -0.440414 0.776902 -0.763536 21 1 0 -0.349279 1.187803 -1.776644 22 6 0 -0.440414 -0.776900 -0.763538 23 1 0 -0.349281 -1.187799 -1.776647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065952517 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2enodprodblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000091 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709605 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 -0.000002394 -0.000023933 -0.000057471 2 1 -0.000002301 0.000014763 0.000005212 3 6 -0.000000963 0.000042728 0.000020889 4 6 -0.000000978 -0.000042737 0.000020886 5 6 -0.000002368 0.000023962 -0.000057479 6 1 -0.000002307 -0.000014768 0.000005211 7 6 0.000011514 -0.000031267 0.000010935 8 1 -0.000003089 0.000002541 0.000004392 9 1 -0.000009548 0.000003086 -0.000003374 10 6 0.000011503 0.000031273 0.000010963 11 1 -0.000003091 -0.000002543 0.000004391 12 1 -0.000009543 -0.000003085 -0.000003381 13 1 -0.000001162 -0.000010640 0.000005272 14 1 -0.000001160 0.000010641 0.000005271 15 6 0.000005555 -0.000000010 -0.000061230 16 1 -0.000015289 -0.000000011 0.000024419 17 1 -0.000010313 0.000000009 -0.000002623 18 8 -0.000044617 0.000011989 0.000043194 19 8 -0.000044593 -0.000011970 0.000043243 20 6 0.000054586 -0.000080695 -0.000014281 21 1 0.000007983 -0.000006611 0.000004892 22 6 0.000054585 0.000080678 -0.000014235 23 1 0.000007989 0.000006599 0.000004904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080695 RMS 0.000026432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065240 RMS 0.000011350 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.93D-07 DEPred=-3.05D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.77D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03007 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05009 0.05537 0.06535 0.06861 Eigenvalues --- 0.07556 0.07568 0.07741 0.07968 0.08391 Eigenvalues --- 0.08436 0.08779 0.09681 0.10147 0.10460 Eigenvalues --- 0.11749 0.12152 0.12474 0.14614 0.16000 Eigenvalues --- 0.16845 0.18528 0.20193 0.24229 0.24741 Eigenvalues --- 0.25536 0.25778 0.27418 0.28070 0.28619 Eigenvalues --- 0.30132 0.32892 0.32905 0.33014 0.33171 Eigenvalues --- 0.33195 0.33231 0.33337 0.33380 0.33825 Eigenvalues --- 0.34523 0.35056 0.35938 0.36214 0.36342 Eigenvalues --- 0.39070 0.39352 0.51284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.00468989D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12411 -0.03051 -0.17795 0.07864 0.00571 Iteration 1 RMS(Cart)= 0.00014088 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R2 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R3 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R4 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R6 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R7 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R8 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R14 2.94038 0.00002 -0.00001 0.00008 0.00007 2.94045 R15 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R16 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R17 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R18 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R22 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R23 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R24 2.93626 -0.00007 -0.00020 -0.00013 -0.00033 2.93593 R25 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 A1 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A2 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A3 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A4 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A5 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A6 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A7 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A8 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A9 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A10 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A11 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A12 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A13 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A14 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A19 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A20 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A24 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A27 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A28 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A29 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A33 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A34 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A35 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A36 1.88556 -0.00001 0.00003 0.00001 0.00005 1.88561 A37 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A38 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A39 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A40 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A41 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A42 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A43 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A44 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A45 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A46 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A47 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A48 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A49 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A50 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 D1 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D2 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D3 1.00791 0.00001 0.00005 0.00000 0.00004 1.00795 D4 -2.13453 0.00000 -0.00003 0.00004 0.00002 -2.13452 D5 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D6 2.14370 0.00000 -0.00009 0.00006 -0.00003 2.14366 D7 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D8 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D9 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D10 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D11 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D12 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D13 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D14 -3.07860 0.00000 0.00000 -0.00006 -0.00007 -3.07867 D15 1.08160 -0.00001 -0.00005 -0.00005 -0.00009 1.08150 D16 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D17 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D18 -1.03109 0.00000 -0.00007 -0.00003 -0.00009 -1.03118 D19 -1.09630 0.00000 -0.00003 0.00004 0.00001 -1.09629 D20 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D21 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D22 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D23 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D24 1.06475 0.00000 -0.00003 0.00004 0.00001 1.06476 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D27 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D30 -1.00791 -0.00001 -0.00005 0.00000 -0.00004 -1.00795 D31 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 2.13453 0.00000 0.00003 -0.00004 -0.00002 2.13452 D34 -2.14370 0.00000 0.00009 -0.00006 0.00003 -2.14366 D35 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D36 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D37 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16827 D38 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D39 -1.03918 0.00000 0.00001 -0.00004 -0.00003 -1.03921 D40 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D41 -1.08160 0.00001 0.00005 0.00005 0.00009 -1.08150 D42 1.04197 0.00000 0.00003 0.00002 0.00006 1.04203 D43 3.07860 0.00000 0.00000 0.00006 0.00007 3.07867 D44 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D45 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D46 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D47 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D48 1.03109 0.00000 0.00007 0.00003 0.00009 1.03118 D49 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D50 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D51 -1.06475 0.00000 0.00003 -0.00004 -0.00001 -1.06476 D52 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10975 0.00000 0.00003 0.00001 0.00004 -2.10971 D55 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D56 2.10975 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D59 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D60 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.43387 0.00001 -0.00034 -0.00008 -0.00042 2.43345 D63 -1.73777 0.00000 -0.00028 -0.00028 -0.00056 -1.73833 D64 0.37484 -0.00001 -0.00040 -0.00028 -0.00068 0.37416 D65 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43345 D66 1.73777 0.00000 0.00028 0.00028 0.00056 1.73833 D67 -0.37484 0.00001 0.00040 0.00028 0.00068 -0.37416 D68 1.86417 0.00001 0.00029 0.00015 0.00044 1.86460 D69 -0.22450 0.00000 0.00023 0.00016 0.00040 -0.22410 D70 -2.30601 0.00001 0.00027 0.00011 0.00038 -2.30562 D71 -1.86416 -0.00001 -0.00029 -0.00015 -0.00044 -1.86460 D72 2.30601 -0.00001 -0.00027 -0.00011 -0.00039 2.30562 D73 0.22450 0.00000 -0.00024 -0.00016 -0.00040 0.22410 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D76 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12048 D77 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02538 0.00000 -0.00001 0.00010 0.00010 2.02547 D80 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D81 -2.02538 0.00000 0.00001 -0.00010 -0.00009 -2.02547 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.759281D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,22) 1.5493 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3387 -DE/DX = 0.0 ! ! R6 R(3,13) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,5) 1.511 -DE/DX = 0.0 ! ! R8 R(4,14) 1.0867 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5573 -DE/DX = 0.0 ! ! R11 R(5,20) 1.5493 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0974 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0941 -DE/DX = 0.0 ! ! R14 R(7,10) 1.556 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0974 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4135 -DE/DX = 0.0 ! ! R21 R(18,22) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,20) 1.425 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.0971 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5538 -DE/DX = -0.0001 ! ! R25 R(22,23) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5824 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.0691 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.7826 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.2598 -DE/DX = 0.0 ! ! A5 A(3,1,22) 108.8344 -DE/DX = 0.0 ! ! A6 A(7,1,22) 106.0767 -DE/DX = 0.0 ! ! A7 A(1,3,4) 114.4404 -DE/DX = 0.0 ! ! A8 A(1,3,13) 121.5122 -DE/DX = 0.0 ! ! A9 A(4,3,13) 124.0474 -DE/DX = 0.0 ! ! A10 A(3,4,5) 114.4404 -DE/DX = 0.0 ! ! A11 A(3,4,14) 124.0474 -DE/DX = 0.0 ! ! A12 A(5,4,14) 121.5122 -DE/DX = 0.0 ! ! A13 A(4,5,6) 112.5824 -DE/DX = 0.0 ! ! A14 A(4,5,10) 108.2598 -DE/DX = 0.0 ! ! A15 A(4,5,20) 108.8345 -DE/DX = 0.0 ! ! A16 A(6,5,10) 111.0691 -DE/DX = 0.0 ! ! A17 A(6,5,20) 109.7826 -DE/DX = 0.0 ! ! A18 A(10,5,20) 106.0767 -DE/DX = 0.0 ! ! A19 A(1,7,8) 109.5385 -DE/DX = 0.0 ! ! A20 A(1,7,9) 109.224 -DE/DX = 0.0 ! ! A21 A(1,7,10) 109.3727 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.8328 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.8462 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.98 -DE/DX = 0.0 ! ! A25 A(5,10,7) 109.3727 -DE/DX = 0.0 ! ! A26 A(5,10,11) 109.5385 -DE/DX = 0.0 ! ! A27 A(5,10,12) 109.2239 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.8462 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.98 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.8328 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.0783 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.8078 -DE/DX = 0.0 ! ! A33 A(16,15,19) 108.8077 -DE/DX = 0.0 ! ! A34 A(17,15,18) 110.5274 -DE/DX = 0.0 ! ! A35 A(17,15,19) 110.5274 -DE/DX = 0.0 ! ! A36 A(18,15,19) 108.0349 -DE/DX = 0.0 ! ! A37 A(15,18,22) 108.7576 -DE/DX = 0.0 ! ! A38 A(15,19,20) 108.7576 -DE/DX = 0.0 ! ! A39 A(5,20,19) 113.7505 -DE/DX = 0.0 ! ! A40 A(5,20,21) 109.3555 -DE/DX = 0.0 ! ! A41 A(5,20,22) 109.5189 -DE/DX = 0.0 ! ! A42 A(19,20,21) 107.2745 -DE/DX = 0.0 ! ! A43 A(19,20,22) 104.9215 -DE/DX = 0.0 ! ! A44 A(21,20,22) 111.9964 -DE/DX = 0.0 ! ! A45 A(1,22,18) 113.7505 -DE/DX = 0.0 ! ! A46 A(1,22,20) 109.5189 -DE/DX = 0.0 ! ! A47 A(1,22,23) 109.3555 -DE/DX = 0.0 ! ! A48 A(18,22,20) 104.9215 -DE/DX = 0.0 ! ! A49 A(18,22,23) 107.2745 -DE/DX = 0.0 ! ! A50 A(20,22,23) 111.9964 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.0751 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) 0.8762 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 57.749 -DE/DX = 0.0 ! ! D4 D(7,1,3,13) -122.2997 -DE/DX = 0.0 ! ! D5 D(22,1,3,4) -57.1265 -DE/DX = 0.0 ! ! D6 D(22,1,3,13) 122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 59.5407 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -57.1495 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) -178.7878 -DE/DX = 0.0 ! ! D10 D(3,1,7,8) -176.3722 -DE/DX = 0.0 ! ! D11 D(3,1,7,9) 66.9376 -DE/DX = 0.0 ! ! D12 D(3,1,7,10) -54.7007 -DE/DX = 0.0 ! ! D13 D(22,1,7,8) -59.7005 -DE/DX = 0.0 ! ! D14 D(22,1,7,9) -176.3908 -DE/DX = 0.0 ! ! D15 D(22,1,7,10) 61.9709 -DE/DX = 0.0 ! ! D16 D(2,1,22,18) 60.8195 -DE/DX = 0.0 ! ! D17 D(2,1,22,20) 177.8495 -DE/DX = 0.0 ! ! D18 D(2,1,22,23) -59.0769 -DE/DX = 0.0 ! ! D19 D(3,1,22,18) -62.8134 -DE/DX = 0.0 ! ! D20 D(3,1,22,20) 54.2166 -DE/DX = 0.0 ! ! D21 D(3,1,22,23) 177.2902 -DE/DX = 0.0 ! ! D22 D(7,1,22,18) -179.098 -DE/DX = 0.0 ! ! D23 D(7,1,22,20) -62.068 -DE/DX = 0.0 ! ! D24 D(7,1,22,23) 61.0056 -DE/DX = 0.0 ! ! D25 D(1,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(1,3,4,14) 179.9499 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) -179.9499 -DE/DX = 0.0 ! ! D28 D(13,3,4,14) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 179.0751 -DE/DX = 0.0 ! ! D30 D(3,4,5,10) -57.749 -DE/DX = 0.0 ! ! D31 D(3,4,5,20) 57.1265 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) -0.8762 -DE/DX = 0.0 ! ! D33 D(14,4,5,10) 122.2997 -DE/DX = 0.0 ! ! D34 D(14,4,5,20) -122.8248 -DE/DX = 0.0 ! ! D35 D(4,5,10,7) 54.7008 -DE/DX = 0.0 ! ! D36 D(4,5,10,11) 176.3722 -DE/DX = 0.0 ! ! D37 D(4,5,10,12) -66.9376 -DE/DX = 0.0 ! ! D38 D(6,5,10,7) 178.7879 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -59.5407 -DE/DX = 0.0 ! ! D40 D(6,5,10,12) 57.1495 -DE/DX = 0.0 ! ! D41 D(20,5,10,7) -61.9709 -DE/DX = 0.0 ! ! D42 D(20,5,10,11) 59.7006 -DE/DX = 0.0 ! ! D43 D(20,5,10,12) 176.3908 -DE/DX = 0.0 ! ! D44 D(4,5,20,19) 62.8136 -DE/DX = 0.0 ! ! D45 D(4,5,20,21) -177.2901 -DE/DX = 0.0 ! ! D46 D(4,5,20,22) -54.2165 -DE/DX = 0.0 ! ! D47 D(6,5,20,19) -60.8194 -DE/DX = 0.0 ! ! D48 D(6,5,20,21) 59.077 -DE/DX = 0.0 ! ! D49 D(6,5,20,22) -177.8494 -DE/DX = 0.0 ! ! D50 D(10,5,20,19) 179.0981 -DE/DX = 0.0 ! ! D51 D(10,5,20,21) -61.0055 -DE/DX = 0.0 ! ! D52 D(10,5,20,22) 62.0681 -DE/DX = 0.0 ! ! D53 D(1,7,10,5) 0.0 -DE/DX = 0.0 ! ! D54 D(1,7,10,11) -120.8797 -DE/DX = 0.0 ! ! D55 D(1,7,10,12) 120.5731 -DE/DX = 0.0 ! ! D56 D(8,7,10,5) 120.8796 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0001 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) -118.5473 -DE/DX = 0.0 ! ! D59 D(9,7,10,5) -120.5732 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) 118.5472 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0001 -DE/DX = 0.0 ! ! D62 D(16,15,18,22) 139.4504 -DE/DX = 0.0 ! ! D63 D(17,15,18,22) -99.5668 -DE/DX = 0.0 ! ! D64 D(19,15,18,22) 21.4767 -DE/DX = 0.0 ! ! D65 D(16,15,19,20) -139.4505 -DE/DX = 0.0 ! ! D66 D(17,15,19,20) 99.5667 -DE/DX = 0.0 ! ! D67 D(18,15,19,20) -21.4768 -DE/DX = 0.0 ! ! D68 D(15,18,22,1) 106.8088 -DE/DX = 0.0 ! ! D69 D(15,18,22,20) -12.8628 -DE/DX = 0.0 ! ! D70 D(15,18,22,23) -132.1245 -DE/DX = 0.0 ! ! D71 D(15,19,20,5) -106.8087 -DE/DX = 0.0 ! ! D72 D(15,19,20,21) 132.1247 -DE/DX = 0.0 ! ! D73 D(15,19,20,22) 12.863 -DE/DX = 0.0 ! ! D74 D(5,20,22,1) -0.0001 -DE/DX = 0.0 ! ! D75 D(5,20,22,18) 122.4584 -DE/DX = 0.0 ! ! D76 D(5,20,22,23) -121.496 -DE/DX = 0.0 ! ! D77 D(19,20,22,1) -122.4586 -DE/DX = 0.0 ! ! D78 D(19,20,22,18) -0.0001 -DE/DX = 0.0 ! ! D79 D(19,20,22,23) 116.0454 -DE/DX = 0.0 ! ! D80 D(21,20,22,1) 121.4959 -DE/DX = 0.0 ! ! D81 D(21,20,22,18) -116.0457 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774337 -1.294578 0.110086 2 1 0 0.755512 -2.387830 0.144090 3 6 0 0.675451 -0.669579 1.482233 4 6 0 0.675470 0.669169 1.482411 5 6 0 0.774374 1.294531 0.110430 6 1 0 0.755581 2.387774 0.144725 7 6 0 2.077209 -0.777942 -0.568660 8 1 0 2.137302 -1.168346 -1.592559 9 1 0 2.944452 -1.169774 -0.028759 10 6 0 2.077232 0.778037 -0.568453 11 1 0 2.137338 1.168712 -1.592247 12 1 0 2.944485 1.169699 -0.028447 13 1 0 0.609928 -1.278089 2.380137 14 1 0 0.609965 1.277443 2.380476 15 6 0 -2.301540 -0.000001 0.285740 16 1 0 -3.362012 0.000051 0.005958 17 1 0 -2.199978 -0.000146 1.380785 18 8 0 -1.683801 -1.143763 -0.269496 19 8 0 -1.683768 1.143888 -0.269196 20 6 0 -0.397589 0.777010 -0.760810 21 1 0 -0.306642 1.188043 -1.773881 22 6 0 -0.397612 -0.776792 -0.761015 23 1 0 -0.306679 -1.187559 -1.774195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093942 0.000000 3 C 1.511023 2.179317 0.000000 4 C 2.397781 3.338076 1.338748 0.000000 5 C 2.589109 3.682563 2.397781 1.511023 0.000000 6 H 3.682563 4.775604 3.338076 2.179317 1.093942 7 C 1.557268 2.201507 2.486530 2.875047 2.540411 8 H 2.184630 2.532279 3.440948 3.868960 3.289909 9 H 2.178130 2.510974 2.771580 3.288408 3.286549 10 C 2.540411 3.503909 2.875047 2.486530 1.557268 11 H 3.289910 4.192052 3.868960 3.440948 2.184630 12 H 3.286548 4.180596 3.288406 2.771579 2.178130 13 H 2.276056 2.500524 1.086650 2.145232 3.434674 14 H 3.434674 4.296141 2.145232 1.086650 2.276056 15 C 3.341826 3.881669 3.277560 3.277559 3.341824 16 H 4.335469 4.761834 4.350735 4.350735 4.335468 17 H 3.483788 3.995669 2.954069 2.954067 3.483785 18 O 2.491841 2.769297 2.976487 3.452834 3.483137 19 O 3.483139 4.312068 3.452837 2.976490 2.491841 20 C 2.534432 3.487793 2.876677 2.489000 1.549317 21 H 3.298674 4.194478 3.875247 3.440524 2.174985 22 C 1.549317 2.178154 2.489000 2.876677 2.534432 23 H 2.174986 2.499744 3.440524 3.875247 3.298675 6 7 8 9 10 6 H 0.000000 7 C 3.503909 0.000000 8 H 4.192051 1.097449 0.000000 9 H 4.180597 1.094136 1.759818 0.000000 10 C 2.201507 1.555980 2.200184 2.199388 0.000000 11 H 2.532278 2.200184 2.337057 2.926507 1.097449 12 H 2.510975 2.199388 2.926507 2.339473 1.094136 13 H 4.296141 3.331435 4.257608 3.356265 3.882630 14 H 2.500525 3.882630 4.909139 4.152483 3.331435 15 C 3.881667 4.528646 4.959471 5.384023 4.528645 16 H 4.761833 5.524544 5.844901 6.414139 5.524544 17 H 3.995665 4.764413 5.386786 5.460769 4.764412 18 O 4.312066 3.790584 4.043752 4.634583 4.234154 19 O 2.769297 4.234154 4.658143 5.179890 3.790584 20 C 2.178154 2.929065 3.301801 3.936381 2.482285 21 H 2.499744 3.316685 3.399751 4.378853 2.702594 22 C 3.487792 2.482285 2.696399 3.443838 2.929066 23 H 4.194479 2.702596 2.450797 3.690083 3.316688 11 12 13 14 15 11 H 0.000000 12 H 1.759818 0.000000 13 H 4.909139 4.152481 0.000000 14 H 4.257607 3.356264 2.555532 0.000000 15 C 4.959471 5.384022 3.807446 3.807445 0.000000 16 H 5.844902 6.414138 4.800695 4.800694 1.096759 17 H 5.386785 5.460767 3.244597 3.244594 1.099744 18 O 4.658145 5.179889 3.507105 4.259806 1.413534 19 O 4.043752 4.634583 4.259810 3.507108 1.413534 20 C 2.696399 3.443838 3.886395 3.336656 2.307388 21 H 2.450796 3.690082 4.917089 4.255213 3.103724 22 C 3.301802 3.936381 3.336655 3.886394 2.307389 23 H 3.399755 4.378856 4.255213 4.917089 3.103723 16 17 18 19 20 16 H 0.000000 17 H 1.800131 0.000000 18 O 2.049531 2.073095 0.000000 19 O 2.049530 2.073095 2.287651 0.000000 20 C 3.159020 2.904997 2.363282 1.424971 0.000000 21 H 3.730206 3.866320 3.097912 2.040222 1.097056 22 C 3.159019 2.904997 1.424971 2.363282 1.553802 23 H 3.730205 3.866320 2.040222 3.097910 2.212408 21 22 23 21 H 0.000000 22 C 2.212408 0.000000 23 H 2.375602 1.097056 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731376 -1.294555 0.107855 2 1 0 0.712561 -2.387802 0.142000 3 6 0 0.632218 -0.669376 1.479901 4 6 0 0.632217 0.669372 1.479903 5 6 0 0.731374 1.294554 0.107859 6 1 0 0.712559 2.387802 0.142007 7 6 0 2.034370 -0.777988 -0.570709 8 1 0 2.094665 -1.168525 -1.594545 9 1 0 2.901515 -1.169736 -0.030591 10 6 0 2.034370 0.777991 -0.570706 11 1 0 2.094666 1.168532 -1.594540 12 1 0 2.901514 1.169737 -0.030585 13 1 0 0.566532 -1.277770 2.377872 14 1 0 0.566531 1.277762 2.377876 15 6 0 -2.344553 0.000000 0.282751 16 1 0 -3.404972 -0.000001 0.002766 17 1 0 -2.243201 0.000000 1.377815 18 8 0 -1.726692 -1.143826 -0.272216 19 8 0 -1.726693 1.143826 -0.272217 20 6 0 -0.440414 0.776902 -0.763536 21 1 0 -0.349279 1.187803 -1.776644 22 6 0 -0.440414 -0.776900 -0.763538 23 1 0 -0.349281 -1.187799 -1.776647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 2 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 3 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 4 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 5 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 6 3S -0.00011 -0.00001 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4XZ 0.00254 32 4YZ 0.01428 33 4 C 1S 1.99210 34 2S 0.70555 35 2PX 0.57244 36 2PY 0.76837 37 2PZ 0.71952 38 3S 0.52502 39 3PX 0.42257 40 3PY 0.19649 41 3PZ 0.20269 42 4XX -0.02404 43 4YY 0.00293 44 4ZZ 0.00779 45 4XY 0.00574 46 4XZ 0.00254 47 4YZ 0.01428 48 5 C 1S 1.99291 49 2S 0.68139 50 2PX 0.68370 51 2PY 0.72317 52 2PZ 0.69257 53 3S 0.58887 54 3PX 0.23186 55 3PY 0.29443 56 3PZ 0.23490 57 4XX -0.00571 58 4YY 0.01097 59 4ZZ -0.00379 60 4XY 0.00546 61 4XZ 0.01077 62 4YZ 0.00647 63 6 H 1S 0.53453 64 2S 0.33361 65 7 C 1S 1.99223 66 2S 0.68010 67 2PX 0.69711 68 2PY 0.68298 69 2PZ 0.71298 70 3S 0.59657 71 3PX 0.29641 72 3PY 0.27492 73 3PZ 0.31778 74 4XX 0.00155 75 4YY -0.00242 76 4ZZ 0.00533 77 4XY 0.00710 78 4XZ 0.00687 79 4YZ 0.00696 80 8 H 1S 0.53121 81 2S 0.33292 82 9 H 1S 0.53091 83 2S 0.32221 84 10 C 1S 1.99223 85 2S 0.68010 86 2PX 0.69711 87 2PY 0.68298 88 2PZ 0.71298 89 3S 0.59657 90 3PX 0.29641 91 3PY 0.27492 92 3PZ 0.31778 93 4XX 0.00155 94 4YY -0.00242 95 4ZZ 0.00533 96 4XY 0.00710 97 4XZ 0.00687 98 4YZ 0.00696 99 11 H 1S 0.53121 100 2S 0.33292 101 12 H 1S 0.53091 102 2S 0.32221 103 13 H 1S 0.53063 104 2S 0.33829 105 14 H 1S 0.53063 106 2S 0.33829 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71839 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10518 115 3PZ 0.24304 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 H 1S 0.54209 123 2S 0.31911 124 17 H 1S 0.54247 125 2S 0.33106 126 18 O 1S 1.99232 127 2S 0.89334 128 2PX 0.87749 129 2PY 0.96182 130 2PZ 1.07858 131 3S 1.01987 132 3PX 0.47568 133 3PY 0.56538 134 3PZ 0.63507 135 4XX 0.00631 136 4YY -0.00268 137 4ZZ -0.01086 138 4XY 0.00775 139 4XZ 0.00335 140 4YZ 0.00529 141 19 O 1S 1.99232 142 2S 0.89334 143 2PX 0.87749 144 2PY 0.96182 145 2PZ 1.07858 146 3S 1.01987 147 3PX 0.47568 148 3PY 0.56538 149 3PZ 0.63507 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01086 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00529 156 20 C 1S 1.99261 157 2S 0.69756 158 2PX 0.60435 159 2PY 0.70764 160 2PZ 0.71347 161 3S 0.48199 162 3PX 0.13255 163 3PY 0.23491 164 3PZ 0.25930 165 4XX 0.00637 166 4YY -0.00086 167 4ZZ 0.00668 168 4XY 0.01078 169 4XZ 0.01509 170 4YZ 0.00783 171 21 H 1S 0.53916 172 2S 0.32744 173 22 C 1S 1.99261 174 2S 0.69756 175 2PX 0.60435 176 2PY 0.70764 177 2PZ 0.71347 178 3S 0.48199 179 3PX 0.13255 180 3PY 0.23491 181 3PZ 0.25930 182 4XX 0.00637 183 4YY -0.00086 184 4ZZ 0.00668 185 4XY 0.01078 186 4XZ 0.01509 187 4YZ 0.00783 188 23 H 1S 0.53916 189 2S 0.32744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.369219 0.360505 -0.045469 0.008009 0.000148 2 H 0.369219 0.606830 -0.036686 0.006232 0.000148 0.000001 3 C 0.360505 -0.036686 4.941697 0.664726 -0.045469 0.006232 4 C -0.045469 0.006232 0.664726 4.941697 0.360505 -0.036686 5 C 0.008009 0.000148 -0.045469 0.360505 5.082384 0.369219 6 H 0.000148 0.000001 0.006232 -0.036686 0.369219 0.606830 7 C 0.327552 -0.036562 -0.029883 -0.030771 -0.043914 0.005288 8 H -0.036319 -0.001858 0.005205 0.000968 0.001133 -0.000157 9 H -0.025572 -0.002562 -0.004543 0.002201 0.001518 -0.000133 10 C -0.043914 0.005288 -0.030771 -0.029883 0.327552 -0.036562 11 H 0.001133 -0.000157 0.000968 0.005205 -0.036319 -0.001858 12 H 0.001518 -0.000133 0.002201 -0.004543 -0.025572 -0.002562 13 H -0.042708 -0.005661 0.367828 -0.047095 0.005446 -0.000137 14 H 0.005446 -0.000137 -0.047095 0.367828 -0.042708 -0.005661 15 C 0.000408 -0.000365 0.001171 0.001171 0.000408 -0.000365 16 H -0.000444 -0.000004 0.000368 0.000368 -0.000444 -0.000004 17 H 0.002649 0.000090 0.001422 0.001422 0.002649 0.000090 18 O -0.049862 0.000432 0.005344 -0.000935 0.000024 -0.000065 19 O 0.000024 -0.000065 -0.000935 0.005344 -0.049861 0.000432 20 C -0.048107 0.005480 -0.028431 -0.026687 0.343219 -0.037270 21 H 0.002838 -0.000193 0.000872 0.005960 -0.064674 -0.003932 22 C 0.343219 -0.037270 -0.026687 -0.028431 -0.048107 0.005480 23 H -0.064674 -0.003932 0.005960 0.000872 0.002838 -0.000193 7 8 9 10 11 12 1 C 0.327552 -0.036319 -0.025572 -0.043914 0.001133 0.001518 2 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 3 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 4 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 5 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 6 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 7 C 5.111681 0.360620 0.367223 0.351543 -0.032473 -0.030269 8 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 9 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 10 C 0.351543 -0.032473 -0.030269 5.111681 0.360620 0.367223 11 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 12 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 13 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 14 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 15 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 16 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 17 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 18 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 21 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 22 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 23 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 13 14 15 16 17 18 1 C -0.042708 0.005446 0.000408 -0.000444 0.002649 -0.049862 2 H -0.005661 -0.000137 -0.000365 -0.000004 0.000090 0.000432 3 C 0.367828 -0.047095 0.001171 0.000368 0.001422 0.005344 4 C -0.047095 0.367828 0.001171 0.000368 0.001422 -0.000935 5 C 0.005446 -0.042708 0.000408 -0.000444 0.002649 0.000024 6 H -0.000137 -0.005661 -0.000365 -0.000004 0.000090 -0.000065 7 C 0.003026 -0.000116 -0.000047 0.000014 -0.000086 0.002811 8 H -0.000170 0.000018 -0.000008 0.000000 -0.000003 0.000069 9 H 0.000506 -0.000009 0.000002 0.000000 0.000001 -0.000061 10 C -0.000116 0.003026 -0.000047 0.000014 -0.000086 0.000215 11 H 0.000018 -0.000170 -0.000008 0.000000 -0.000003 0.000001 12 H -0.000009 0.000506 0.000002 0.000000 0.000001 0.000001 13 H 0.592201 -0.006758 -0.000082 -0.000003 0.000313 0.000132 14 H -0.006758 0.592201 -0.000082 -0.000003 0.000313 -0.000027 15 C -0.000082 -0.000082 4.639604 0.364983 0.358832 0.264797 16 H -0.000003 -0.000003 0.364983 0.627352 -0.069858 -0.034085 17 H 0.000313 0.000313 0.358832 -0.069858 0.673620 -0.049626 18 O 0.000132 -0.000027 0.264797 -0.034085 -0.049626 8.247639 19 O -0.000027 0.000132 0.264797 -0.034085 -0.049626 -0.048661 20 C 0.000063 0.002309 -0.059601 0.003252 0.001235 -0.036360 21 H 0.000019 -0.000173 0.006308 0.000260 -0.000527 0.002296 22 C 0.002309 0.000063 -0.059601 0.003252 0.001235 0.246286 23 H -0.000173 0.000019 0.006308 0.000260 -0.000527 -0.041649 19 20 21 22 23 1 C 0.000024 -0.048107 0.002838 0.343219 -0.064674 2 H -0.000065 0.005480 -0.000193 -0.037270 -0.003932 3 C -0.000935 -0.028431 0.000872 -0.026687 0.005960 4 C 0.005344 -0.026687 0.005960 -0.028431 0.000872 5 C -0.049861 0.343219 -0.064674 -0.048107 0.002838 6 H 0.000432 -0.037270 -0.003932 0.005480 -0.000193 7 C 0.000215 -0.016249 0.000491 -0.033795 0.000160 8 H 0.000001 0.001435 -0.000441 -0.005205 0.006535 9 H 0.000001 0.000220 0.000020 0.003783 -0.000230 10 C 0.002811 -0.033795 0.000160 -0.016249 0.000491 11 H 0.000069 -0.005205 0.006535 0.001435 -0.000441 12 H -0.000061 0.003783 -0.000230 0.000220 0.000020 13 H -0.000027 0.000063 0.000019 0.002309 -0.000173 14 H 0.000132 0.002309 -0.000173 0.000063 0.000019 15 C 0.264797 -0.059601 0.006308 -0.059601 0.006308 16 H -0.034085 0.003252 0.000260 0.003252 0.000260 17 H -0.049626 0.001235 -0.000527 0.001235 -0.000527 18 O -0.048661 -0.036360 0.002296 0.246286 -0.041649 19 O 8.247639 0.246286 -0.041649 -0.036360 0.002296 20 C 0.246286 4.892628 0.365725 0.331143 -0.034798 21 H -0.041649 0.365725 0.627301 -0.034798 -0.005568 22 C -0.036360 0.331143 -0.034798 4.892628 0.365725 23 H 0.002296 -0.034798 -0.005568 0.365725 0.627301 Mulliken charges: 1 1 C -0.147984 2 H 0.131865 3 C -0.113997 4 C -0.113997 5 C -0.147984 6 H 0.131865 7 C -0.276459 8 H 0.135870 9 H 0.146875 10 C -0.276459 11 H 0.135870 12 H 0.146875 13 H 0.131078 14 H 0.131078 15 C 0.211413 16 H 0.138806 17 H 0.126466 18 O -0.508717 19 O -0.508717 20 C 0.129725 21 H 0.133402 22 C 0.129725 23 H 0.133402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 3 C 0.017080 4 C 0.017080 5 C -0.016118 7 C 0.006286 10 C 0.006286 15 C 0.476685 18 O -0.508717 19 O -0.508717 20 C 0.263127 22 C 0.263127 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6095 ZZZZ= -349.6683 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3189 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065952517D+02 E-N=-2.515053724165D+03 KE= 4.960199762471D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697250 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004351 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149509 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567192 35 O -0.344940 1.574091 36 O -0.325571 2.237099 37 O -0.309059 1.459704 38 O -0.302317 1.580020 39 O -0.261940 1.612200 40 O -0.257652 2.138168 41 O -0.232181 1.732972 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288860 45 V 0.116761 0.925706 46 V 0.126804 1.647547 47 V 0.139418 1.036996 48 V 0.145294 1.227538 49 V 0.145501 1.326037 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462192 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720898 57 V 0.211610 1.642443 58 V 0.224738 1.678889 59 V 0.228397 1.345010 60 V 0.238405 2.262708 61 V 0.239834 1.342929 62 V 0.256817 1.671847 63 V 0.284357 1.908819 64 V 0.316901 2.134025 65 V 0.344927 1.940991 66 V 0.412314 2.084277 67 V 0.414580 2.306698 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955145 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117060 74 V 0.564685 2.336884 75 V 0.581442 1.864690 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072860 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258101 84 V 0.708335 2.306678 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356044 90 V 0.825674 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706109 93 V 0.854249 2.520580 94 V 0.856024 2.398291 95 V 0.857284 2.699937 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792775 103 V 0.962358 2.762709 104 V 0.964049 2.503742 105 V 0.977223 2.597607 106 V 1.008643 2.595916 107 V 1.070069 2.655762 108 V 1.107316 2.604106 109 V 1.108402 2.749579 110 V 1.147202 2.600383 111 V 1.178598 2.470603 112 V 1.195584 2.769836 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479627 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618787 2.806169 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834616 3.160420 134 V 1.851492 3.053070 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447044 141 V 2.013071 3.952857 142 V 2.026601 3.614266 143 V 2.043206 3.410307 144 V 2.045762 3.629208 145 V 2.059921 3.704472 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626204 149 V 2.218588 3.817086 150 V 2.222344 3.630894 151 V 2.245368 3.718469 152 V 2.250940 3.954219 153 V 2.282063 3.635583 154 V 2.285166 3.656063 155 V 2.310644 3.676154 156 V 2.364173 3.797310 157 V 2.417373 3.754906 158 V 2.420580 3.906935 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967504 163 V 2.546862 4.033792 164 V 2.589886 4.107256 165 V 2.630359 4.334966 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819706 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567133 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807890 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184720 183 V 4.293749 10.399080 184 V 4.418462 10.691718 185 V 4.422060 10.511254 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154861 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199762471D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C9H12O2|JEF15|30-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine gfprint pop=full||ex2enodprodblyp||0,1|C,0.7743367103,-1.2945 783005,0.1100857018|H,0.7555122318,-2.387829888,0.1440902699|C,0.67545 08833,-0.669578833,1.482232894|C,0.6754700755,0.6691693458,1.482410768 8|C,0.7743741701,1.2945305798,0.1104297585|H,0.7555814353,2.3877736433 ,0.1447247737|C,2.0772090417,-0.7779424352,-0.5686601393|H,2.137302275 2,-1.1683456122,-1.5925586662|H,2.944451538,-1.1697738682,-0.028759266 9|C,2.0772318954,0.778037333,-0.5684528086|H,2.1373375257,1.1687116373 ,-1.5922471806|H,2.9444853637,1.169699366,-0.028446663|H,0.6099279289, -1.2780889527,2.3801365666|H,0.6099646211,1.2774426749,2.380476147|C,- 2.3015395456,-0.0000008606,0.2857400635|H,-3.3620120906,0.0000513384,0 .0059583919|H,-2.1999779013,-0.0001460892,1.3807846868|O,-1.6838014217 ,-1.1437626077,-0.2694956329|O,-1.6837683914,1.1438884732,-0.269195738 6|C,-0.3975886188,0.777009974,-0.7608096202|H,-0.3066419424,1.18804260 47,-1.7738808037|C,-0.3976117418,-0.7767921811,-0.7610151831|H,-0.3066 790424,-1.1875593419,-1.7741953193||Version=EM64W-G09RevD.01|State=1-A |HF=-500.5857096|RMSD=4.101e-009|RMSF=2.643e-005|Dipole=0.6591733,-0.0 000139,0.0345442|Quadrupole=-0.7087025,-1.3341046,2.0428071,0.0001815, -1.4482857,-0.0004206|PG=C01 [X(C9H12O2)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 10 minutes 6.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 11:20:43 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2enodprodblyp.chk" --------------- ex2enodprodblyp --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7743367103,-1.2945783005,0.1100857018 H,0,0.7555122318,-2.387829888,0.1440902699 C,0,0.6754508833,-0.669578833,1.482232894 C,0,0.6754700755,0.6691693458,1.4824107688 C,0,0.7743741701,1.2945305798,0.1104297585 H,0,0.7555814353,2.3877736433,0.1447247737 C,0,2.0772090417,-0.7779424352,-0.5686601393 H,0,2.1373022752,-1.1683456122,-1.5925586662 H,0,2.944451538,-1.1697738682,-0.0287592669 C,0,2.0772318954,0.778037333,-0.5684528086 H,0,2.1373375257,1.1687116373,-1.5922471806 H,0,2.9444853637,1.169699366,-0.028446663 H,0,0.6099279289,-1.2780889527,2.3801365666 H,0,0.6099646211,1.2774426749,2.380476147 C,0,-2.3015395456,-0.0000008606,0.2857400635 H,0,-3.3620120906,0.0000513384,0.0059583919 H,0,-2.1999779013,-0.0001460892,1.3807846868 O,0,-1.6838014217,-1.1437626077,-0.2694956329 O,0,-1.6837683914,1.1438884732,-0.2691957386 C,0,-0.3975886188,0.777009974,-0.7608096202 H,0,-0.3066419424,1.1880426047,-1.7738808037 C,0,-0.3976117418,-0.7767921811,-0.7610151831 H,0,-0.3066790424,-1.1875593419,-1.7741953193 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5573 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3387 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.0867 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.511 calculate D2E/DX2 analytically ! ! R8 R(4,14) 1.0867 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(5,20) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.556 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0997 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(18,22) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.425 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0971 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5538 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5824 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.0691 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.7826 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 108.2598 calculate D2E/DX2 analytically ! ! A5 A(3,1,22) 108.8344 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 106.0767 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 114.4404 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 121.5122 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 124.0474 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 114.4404 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 124.0474 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 121.5122 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 112.5824 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 108.2598 calculate D2E/DX2 analytically ! ! A15 A(4,5,20) 108.8345 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 111.0691 calculate D2E/DX2 analytically ! ! A17 A(6,5,20) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(10,5,20) 106.0767 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 109.5385 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 109.224 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 109.3727 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.8462 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.98 calculate D2E/DX2 analytically ! ! A25 A(5,10,7) 109.3727 calculate D2E/DX2 analytically ! ! A26 A(5,10,11) 109.5385 calculate D2E/DX2 analytically ! ! A27 A(5,10,12) 109.2239 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.8462 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.98 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 110.0783 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.8078 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 108.8077 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 110.5274 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 110.5274 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 108.0349 calculate D2E/DX2 analytically ! ! A37 A(15,18,22) 108.7576 calculate D2E/DX2 analytically ! ! A38 A(15,19,20) 108.7576 calculate D2E/DX2 analytically ! ! A39 A(5,20,19) 113.7505 calculate D2E/DX2 analytically ! ! A40 A(5,20,21) 109.3555 calculate D2E/DX2 analytically ! ! A41 A(5,20,22) 109.5189 calculate D2E/DX2 analytically ! ! A42 A(19,20,21) 107.2745 calculate D2E/DX2 analytically ! ! A43 A(19,20,22) 104.9215 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 111.9964 calculate D2E/DX2 analytically ! ! A45 A(1,22,18) 113.7505 calculate D2E/DX2 analytically ! ! A46 A(1,22,20) 109.5189 calculate D2E/DX2 analytically ! ! A47 A(1,22,23) 109.3555 calculate D2E/DX2 analytically ! ! A48 A(18,22,20) 104.9215 calculate D2E/DX2 analytically ! ! A49 A(18,22,23) 107.2745 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 111.9964 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -179.0751 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) 0.8762 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 57.749 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,13) -122.2997 calculate D2E/DX2 analytically ! ! D5 D(22,1,3,4) -57.1265 calculate D2E/DX2 analytically ! ! D6 D(22,1,3,13) 122.8248 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 59.5407 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -57.1495 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) -178.7878 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,8) -176.3722 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,9) 66.9376 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,10) -54.7007 calculate D2E/DX2 analytically ! ! D13 D(22,1,7,8) -59.7005 calculate D2E/DX2 analytically ! ! D14 D(22,1,7,9) -176.3908 calculate D2E/DX2 analytically ! ! D15 D(22,1,7,10) 61.9709 calculate D2E/DX2 analytically ! ! D16 D(2,1,22,18) 60.8195 calculate D2E/DX2 analytically ! ! D17 D(2,1,22,20) 177.8495 calculate D2E/DX2 analytically ! ! D18 D(2,1,22,23) -59.0769 calculate D2E/DX2 analytically ! ! D19 D(3,1,22,18) -62.8134 calculate D2E/DX2 analytically ! ! D20 D(3,1,22,20) 54.2166 calculate D2E/DX2 analytically ! ! D21 D(3,1,22,23) 177.2902 calculate D2E/DX2 analytically ! ! D22 D(7,1,22,18) -179.098 calculate D2E/DX2 analytically ! ! D23 D(7,1,22,20) -62.068 calculate D2E/DX2 analytically ! ! D24 D(7,1,22,23) 61.0056 calculate D2E/DX2 analytically ! ! D25 D(1,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,3,4,14) 179.9499 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,5) -179.9499 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,14) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 179.0751 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,10) -57.749 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,20) 57.1265 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) -0.8762 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,10) 122.2997 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,20) -122.8248 calculate D2E/DX2 analytically ! ! D35 D(4,5,10,7) 54.7008 calculate D2E/DX2 analytically ! ! D36 D(4,5,10,11) 176.3722 calculate D2E/DX2 analytically ! ! D37 D(4,5,10,12) -66.9376 calculate D2E/DX2 analytically ! ! D38 D(6,5,10,7) 178.7879 calculate D2E/DX2 analytically ! ! D39 D(6,5,10,11) -59.5407 calculate D2E/DX2 analytically ! ! D40 D(6,5,10,12) 57.1495 calculate D2E/DX2 analytically ! ! D41 D(20,5,10,7) -61.9709 calculate D2E/DX2 analytically ! ! D42 D(20,5,10,11) 59.7006 calculate D2E/DX2 analytically ! ! D43 D(20,5,10,12) 176.3908 calculate D2E/DX2 analytically ! ! D44 D(4,5,20,19) 62.8136 calculate D2E/DX2 analytically ! ! D45 D(4,5,20,21) -177.2901 calculate D2E/DX2 analytically ! ! D46 D(4,5,20,22) -54.2165 calculate D2E/DX2 analytically ! ! D47 D(6,5,20,19) -60.8194 calculate D2E/DX2 analytically ! ! D48 D(6,5,20,21) 59.077 calculate D2E/DX2 analytically ! ! D49 D(6,5,20,22) -177.8494 calculate D2E/DX2 analytically ! ! D50 D(10,5,20,19) 179.0981 calculate D2E/DX2 analytically ! ! D51 D(10,5,20,21) -61.0055 calculate D2E/DX2 analytically ! ! D52 D(10,5,20,22) 62.0681 calculate D2E/DX2 analytically ! ! D53 D(1,7,10,5) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,7,10,11) -120.8797 calculate D2E/DX2 analytically ! ! D55 D(1,7,10,12) 120.5731 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,5) 120.8796 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0001 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) -118.5473 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,5) -120.5732 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) 118.5472 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0001 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,22) 139.4504 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,22) -99.5668 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,22) 21.4767 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,20) -139.4505 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,20) 99.5667 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,20) -21.4768 calculate D2E/DX2 analytically ! ! D68 D(15,18,22,1) 106.8088 calculate D2E/DX2 analytically ! ! D69 D(15,18,22,20) -12.8628 calculate D2E/DX2 analytically ! ! D70 D(15,18,22,23) -132.1245 calculate D2E/DX2 analytically ! ! D71 D(15,19,20,5) -106.8087 calculate D2E/DX2 analytically ! ! D72 D(15,19,20,21) 132.1247 calculate D2E/DX2 analytically ! ! D73 D(15,19,20,22) 12.863 calculate D2E/DX2 analytically ! ! D74 D(5,20,22,1) -0.0001 calculate D2E/DX2 analytically ! ! D75 D(5,20,22,18) 122.4584 calculate D2E/DX2 analytically ! ! D76 D(5,20,22,23) -121.496 calculate D2E/DX2 analytically ! ! D77 D(19,20,22,1) -122.4586 calculate D2E/DX2 analytically ! ! D78 D(19,20,22,18) -0.0001 calculate D2E/DX2 analytically ! ! D79 D(19,20,22,23) 116.0454 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,1) 121.4959 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,18) -116.0457 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) -0.0001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774337 -1.294578 0.110086 2 1 0 0.755512 -2.387830 0.144090 3 6 0 0.675451 -0.669579 1.482233 4 6 0 0.675470 0.669169 1.482411 5 6 0 0.774374 1.294531 0.110430 6 1 0 0.755581 2.387774 0.144725 7 6 0 2.077209 -0.777942 -0.568660 8 1 0 2.137302 -1.168346 -1.592559 9 1 0 2.944452 -1.169774 -0.028759 10 6 0 2.077232 0.778037 -0.568453 11 1 0 2.137338 1.168712 -1.592247 12 1 0 2.944485 1.169699 -0.028447 13 1 0 0.609928 -1.278089 2.380137 14 1 0 0.609965 1.277443 2.380476 15 6 0 -2.301540 -0.000001 0.285740 16 1 0 -3.362012 0.000051 0.005958 17 1 0 -2.199978 -0.000146 1.380785 18 8 0 -1.683801 -1.143763 -0.269496 19 8 0 -1.683768 1.143888 -0.269196 20 6 0 -0.397589 0.777010 -0.760810 21 1 0 -0.306642 1.188043 -1.773881 22 6 0 -0.397612 -0.776792 -0.761015 23 1 0 -0.306679 -1.187559 -1.774195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093942 0.000000 3 C 1.511023 2.179317 0.000000 4 C 2.397781 3.338076 1.338748 0.000000 5 C 2.589109 3.682563 2.397781 1.511023 0.000000 6 H 3.682563 4.775604 3.338076 2.179317 1.093942 7 C 1.557268 2.201507 2.486530 2.875047 2.540411 8 H 2.184630 2.532279 3.440948 3.868960 3.289909 9 H 2.178130 2.510974 2.771580 3.288408 3.286549 10 C 2.540411 3.503909 2.875047 2.486530 1.557268 11 H 3.289910 4.192052 3.868960 3.440948 2.184630 12 H 3.286548 4.180596 3.288406 2.771579 2.178130 13 H 2.276056 2.500524 1.086650 2.145232 3.434674 14 H 3.434674 4.296141 2.145232 1.086650 2.276056 15 C 3.341826 3.881669 3.277560 3.277559 3.341824 16 H 4.335469 4.761834 4.350735 4.350735 4.335468 17 H 3.483788 3.995669 2.954069 2.954067 3.483785 18 O 2.491841 2.769297 2.976487 3.452834 3.483137 19 O 3.483139 4.312068 3.452837 2.976490 2.491841 20 C 2.534432 3.487793 2.876677 2.489000 1.549317 21 H 3.298674 4.194478 3.875247 3.440524 2.174985 22 C 1.549317 2.178154 2.489000 2.876677 2.534432 23 H 2.174986 2.499744 3.440524 3.875247 3.298675 6 7 8 9 10 6 H 0.000000 7 C 3.503909 0.000000 8 H 4.192051 1.097449 0.000000 9 H 4.180597 1.094136 1.759818 0.000000 10 C 2.201507 1.555980 2.200184 2.199388 0.000000 11 H 2.532278 2.200184 2.337057 2.926507 1.097449 12 H 2.510975 2.199388 2.926507 2.339473 1.094136 13 H 4.296141 3.331435 4.257608 3.356265 3.882630 14 H 2.500525 3.882630 4.909139 4.152483 3.331435 15 C 3.881667 4.528646 4.959471 5.384023 4.528645 16 H 4.761833 5.524544 5.844901 6.414139 5.524544 17 H 3.995665 4.764413 5.386786 5.460769 4.764412 18 O 4.312066 3.790584 4.043752 4.634583 4.234154 19 O 2.769297 4.234154 4.658143 5.179890 3.790584 20 C 2.178154 2.929065 3.301801 3.936381 2.482285 21 H 2.499744 3.316685 3.399751 4.378853 2.702594 22 C 3.487792 2.482285 2.696399 3.443838 2.929066 23 H 4.194479 2.702596 2.450797 3.690083 3.316688 11 12 13 14 15 11 H 0.000000 12 H 1.759818 0.000000 13 H 4.909139 4.152481 0.000000 14 H 4.257607 3.356264 2.555532 0.000000 15 C 4.959471 5.384022 3.807446 3.807445 0.000000 16 H 5.844902 6.414138 4.800695 4.800694 1.096759 17 H 5.386785 5.460767 3.244597 3.244594 1.099744 18 O 4.658145 5.179889 3.507105 4.259806 1.413534 19 O 4.043752 4.634583 4.259810 3.507108 1.413534 20 C 2.696399 3.443838 3.886395 3.336656 2.307388 21 H 2.450796 3.690082 4.917089 4.255213 3.103724 22 C 3.301802 3.936381 3.336655 3.886394 2.307389 23 H 3.399755 4.378856 4.255213 4.917089 3.103723 16 17 18 19 20 16 H 0.000000 17 H 1.800131 0.000000 18 O 2.049531 2.073095 0.000000 19 O 2.049530 2.073095 2.287651 0.000000 20 C 3.159020 2.904997 2.363282 1.424971 0.000000 21 H 3.730206 3.866320 3.097912 2.040222 1.097056 22 C 3.159019 2.904997 1.424971 2.363282 1.553802 23 H 3.730205 3.866320 2.040222 3.097910 2.212408 21 22 23 21 H 0.000000 22 C 2.212408 0.000000 23 H 2.375602 1.097056 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731376 -1.294555 0.107855 2 1 0 0.712561 -2.387802 0.142000 3 6 0 0.632218 -0.669376 1.479901 4 6 0 0.632217 0.669372 1.479903 5 6 0 0.731374 1.294554 0.107859 6 1 0 0.712559 2.387802 0.142007 7 6 0 2.034370 -0.777988 -0.570709 8 1 0 2.094665 -1.168525 -1.594545 9 1 0 2.901515 -1.169736 -0.030591 10 6 0 2.034370 0.777991 -0.570706 11 1 0 2.094666 1.168532 -1.594540 12 1 0 2.901514 1.169737 -0.030585 13 1 0 0.566532 -1.277770 2.377872 14 1 0 0.566531 1.277762 2.377876 15 6 0 -2.344553 0.000000 0.282751 16 1 0 -3.404972 -0.000001 0.002766 17 1 0 -2.243201 0.000000 1.377815 18 8 0 -1.726692 -1.143826 -0.272216 19 8 0 -1.726693 1.143826 -0.272217 20 6 0 -0.440414 0.776902 -0.763536 21 1 0 -0.349279 1.187803 -1.776644 22 6 0 -0.440414 -0.776900 -0.763538 23 1 0 -0.349281 -1.187799 -1.776647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.382100044694 -2.446353608834 0.203816714580 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.382100044694 -2.446353608834 0.203816714580 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.382100044694 -2.446353608834 0.203816714580 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.382100044694 -2.446353608834 0.203816714580 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.346545552189 -4.512291781440 0.268340490706 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 1.346545552189 -4.512291781440 0.268340490706 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.194718982885 -1.264938134481 2.796608209690 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 1.194718982885 -1.264938134481 2.796608209690 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 1.194718982885 -1.264938134481 2.796608209690 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.194718982885 -1.264938134481 2.796608209690 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 1.194717330582 1.264929306997 2.796612172135 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 1.194717330582 1.264929306997 2.796612172135 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 1.194717330582 1.264929306997 2.796612172135 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 1.194717330582 1.264929306997 2.796612172135 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.382097496242 2.446353146745 0.203824474073 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 16 SP 3 bf 49 - 52 1.382097496242 2.446353146745 0.203824474073 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 17 SP 1 bf 53 - 56 1.382097496242 2.446353146745 0.203824474073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.382097496242 2.446353146745 0.203824474073 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.346541057698 4.512291092489 0.268354599396 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.346541057698 4.512291092489 0.268354599396 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.844402762729 -1.470184829375 -1.078483994273 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.844402762729 -1.470184829375 -1.078483994273 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.844402762729 -1.470184829375 -1.078483994273 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.844402762729 -1.470184829375 -1.078483994273 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.958343864345 -2.208192257777 -3.013253142879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.958343864345 -2.208192257777 -3.013253142879 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.483069356846 -2.210480396373 -0.057808360387 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.483069356846 -2.210480396373 -0.057808360387 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.844401876238 1.470190827323 -1.078478267874 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.844401876238 1.470190827323 -1.078478267874 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.844401876238 1.470190827323 -1.078478267874 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.844401876238 1.470190827323 -1.078478267874 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.958344280075 2.208205940442 -3.013244393894 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.958344280075 2.208205940442 -3.013244393894 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.483067011353 2.210483351495 -0.057798098149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.483067011353 2.210483351495 -0.057798098149 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.070591010830 -2.414634666632 4.493527489265 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.070591010830 -2.414634666632 4.493527489265 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.070587962909 2.414620276573 4.493535120851 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.070587962909 2.414620276573 4.493535120851 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.430563725856 -0.000000350684 0.534321692309 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 -4.430563725856 -0.000000350684 0.534321692309 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 -4.430563725856 -0.000000350684 0.534321692309 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.430563725856 -0.000000350684 0.534321692309 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -6.434465184181 -0.000001166144 0.005227423198 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -6.434465184181 -0.000001166144 0.005227423198 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -4.239036073582 -0.000000212327 2.603692845155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 -4.239036073582 -0.000000212327 2.603692845155 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 -3.262974718563 -2.161517063607 -0.514414473748 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 O18 Shell 50 SP 3 bf 127 - 130 -3.262974718563 -2.161517063607 -0.514414473748 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 O18 Shell 51 SP 1 bf 131 - 134 -3.262974718563 -2.161517063607 -0.514414473748 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 -3.262974718563 -2.161517063607 -0.514414473748 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.262977097212 2.161517004451 -0.514415370885 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.262977097212 2.161517004451 -0.514415370885 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.262977097212 2.161517004451 -0.514415370885 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.262977097212 2.161517004451 -0.514415370885 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -0.832261439197 1.468131573790 -1.442874748731 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 C20 Shell 58 SP 3 bf 157 - 160 -0.832261439197 1.468131573790 -1.442874748731 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 C20 Shell 59 SP 1 bf 161 - 164 -0.832261439197 1.468131573790 -1.442874748731 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -0.832261439197 1.468131573790 -1.442874748731 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.660042359697 2.244621882166 -3.357370883302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -0.660042359697 2.244621882166 -3.357370883302 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -0.832261123840 -1.468128990114 -1.442877674916 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 C22 Shell 64 SP 3 bf 174 - 177 -0.832261123840 -1.468128990114 -1.442877674916 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 C22 Shell 65 SP 1 bf 178 - 181 -0.832261123840 -1.468128990114 -1.442877674916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -0.832261123840 -1.468128990114 -1.442877674916 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.660045179441 -2.244615237411 -3.357375794863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.660045179441 -2.244615237411 -3.357375794863 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065952517 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2enodprodblyp.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) = -500.585709605 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.30D-13 8.10D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.69D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 2 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 3 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 4 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 5 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 6 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 7 3PX -0.00017 0.00030 0.00020 -0.00182 -0.00267 8 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 9 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 10 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 11 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 12 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 13 4XY -0.00002 0.00003 0.00004 -0.00002 -0.00007 14 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 15 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 16 2 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 17 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 18 3 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 19 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 20 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 21 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 22 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 23 3S 0.00009 0.00025 0.00091 0.00003 0.00294 24 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 25 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 26 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 27 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 28 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 29 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 30 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 31 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 32 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 33 4 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 34 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 35 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 36 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 37 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 38 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 39 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 40 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 41 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 42 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 43 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 44 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 45 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 46 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 47 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 48 5 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 49 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 50 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 51 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 52 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 53 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 54 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 55 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 56 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 57 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 58 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 59 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 60 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 61 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 62 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 63 6 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 64 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 65 7 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 66 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 67 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 68 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 69 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 70 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 71 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 72 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 73 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 74 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 75 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 76 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 77 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00004 78 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 79 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 80 8 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 81 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 82 9 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 83 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 84 10 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 85 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 86 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 87 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 88 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 89 3S -0.00067 -0.00047 0.00016 0.00054 -0.00079 90 3PX 0.00045 0.00026 -0.00025 -0.00044 0.00097 91 3PY 0.00011 -0.00007 -0.00014 0.00009 -0.00025 92 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 93 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 94 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 95 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 96 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00004 97 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 98 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 99 11 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 100 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 101 12 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 102 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 103 13 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 104 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 105 14 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 106 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 107 15 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 110 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 112 3S -0.00002 -0.00295 -0.01382 0.00293 0.00000 113 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 114 3PY -0.00122 0.00001 0.00000 0.00000 0.00006 115 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 116 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 117 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 118 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 123 2S 0.00000 0.00010 0.00232 0.00039 0.00000 124 17 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 125 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 126 18 O 1S -0.69721 0.70663 -0.00008 -0.00006 -0.00017 127 2S -0.01801 0.01833 -0.00003 -0.00006 -0.00059 128 2PX -0.00024 0.00024 0.00010 -0.00009 -0.00006 129 2PY -0.00059 0.00057 -0.00002 0.00001 -0.00003 130 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 131 3S -0.00948 0.00948 0.00131 0.00086 0.00504 132 3PX -0.00035 0.00022 -0.00064 0.00051 0.00128 133 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 134 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 135 4XX 0.00581 -0.00587 -0.00019 -0.00036 -0.00057 136 4YY 0.00580 -0.00596 -0.00050 -0.00002 -0.00045 137 4ZZ 0.00579 -0.00586 0.00001 -0.00012 -0.00035 138 4XY -0.00001 0.00000 0.00017 -0.00009 -0.00012 139 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 140 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 141 19 O 1S 0.70663 0.69722 -0.00008 -0.00006 0.00017 142 2S 0.01826 0.01809 -0.00003 -0.00006 0.00059 143 2PX 0.00024 0.00023 0.00010 -0.00009 0.00006 144 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 145 2PZ 0.00006 0.00008 -0.00005 0.00006 0.00001 146 3S 0.00961 0.00935 0.00131 0.00086 -0.00504 147 3PX 0.00036 0.00021 -0.00064 0.00051 -0.00128 148 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 149 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 150 4XX -0.00589 -0.00579 -0.00019 -0.00036 0.00057 151 4YY -0.00588 -0.00588 -0.00050 -0.00002 0.00045 152 4ZZ -0.00587 -0.00578 0.00001 -0.00012 0.00035 153 4XY -0.00001 0.00000 -0.00017 0.00009 -0.00012 154 4XZ 0.00000 0.00004 0.00016 0.00021 -0.00028 155 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 156 20 C 1S 0.00001 -0.00001 -0.00018 0.70225 -0.70253 157 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 158 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 159 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 160 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 161 3S -0.00158 -0.00119 0.00121 -0.01053 0.02515 162 3PX 0.00142 0.00073 -0.00080 -0.00035 0.00035 163 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 164 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 165 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 166 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 167 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 168 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 169 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 170 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 171 21 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 172 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 173 22 C 1S -0.00001 -0.00001 -0.00018 0.70218 0.70259 174 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 175 2PX 0.00026 -0.00021 -0.00002 -0.00041 -0.00029 176 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 177 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 178 3S 0.00156 -0.00121 0.00121 -0.01053 -0.02515 179 3PX -0.00141 0.00075 -0.00080 -0.00035 -0.00035 180 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 181 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 182 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 183 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 184 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 185 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 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11 12 1 C 0.327552 -0.036319 -0.025572 -0.043914 0.001133 0.001518 2 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 3 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 4 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 5 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 6 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 7 C 5.111681 0.360620 0.367223 0.351543 -0.032473 -0.030269 8 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 9 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 10 C 0.351543 -0.032473 -0.030269 5.111681 0.360620 0.367223 11 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 12 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 13 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 14 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 15 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 16 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 17 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 18 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 21 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 22 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 23 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 13 14 15 16 17 18 1 C -0.042708 0.005446 0.000408 -0.000444 0.002649 -0.049862 2 H -0.005661 -0.000137 -0.000365 -0.000004 0.000090 0.000432 3 C 0.367828 -0.047095 0.001171 0.000368 0.001422 0.005344 4 C -0.047095 0.367828 0.001171 0.000368 0.001422 -0.000935 5 C 0.005446 -0.042708 0.000408 -0.000444 0.002649 0.000024 6 H -0.000137 -0.005661 -0.000365 -0.000004 0.000090 -0.000065 7 C 0.003026 -0.000116 -0.000047 0.000014 -0.000086 0.002811 8 H -0.000170 0.000018 -0.000008 0.000000 -0.000003 0.000069 9 H 0.000506 -0.000009 0.000002 0.000000 0.000001 -0.000061 10 C -0.000116 0.003026 -0.000047 0.000014 -0.000086 0.000215 11 H 0.000018 -0.000170 -0.000008 0.000000 -0.000003 0.000001 12 H -0.000009 0.000506 0.000002 0.000000 0.000001 0.000001 13 H 0.592201 -0.006758 -0.000082 -0.000003 0.000313 0.000132 14 H -0.006758 0.592201 -0.000082 -0.000003 0.000313 -0.000027 15 C -0.000082 -0.000082 4.639603 0.364983 0.358833 0.264797 16 H -0.000003 -0.000003 0.364983 0.627352 -0.069858 -0.034085 17 H 0.000313 0.000313 0.358833 -0.069858 0.673621 -0.049626 18 O 0.000132 -0.000027 0.264797 -0.034085 -0.049626 8.247639 19 O -0.000027 0.000132 0.264797 -0.034085 -0.049626 -0.048661 20 C 0.000063 0.002309 -0.059601 0.003252 0.001235 -0.036360 21 H 0.000019 -0.000173 0.006308 0.000260 -0.000527 0.002296 22 C 0.002309 0.000063 -0.059601 0.003252 0.001235 0.246286 23 H -0.000173 0.000019 0.006308 0.000260 -0.000527 -0.041649 19 20 21 22 23 1 C 0.000024 -0.048107 0.002838 0.343219 -0.064674 2 H -0.000065 0.005480 -0.000193 -0.037270 -0.003932 3 C -0.000935 -0.028431 0.000872 -0.026687 0.005960 4 C 0.005344 -0.026687 0.005960 -0.028431 0.000872 5 C -0.049862 0.343219 -0.064674 -0.048107 0.002838 6 H 0.000432 -0.037270 -0.003932 0.005480 -0.000193 7 C 0.000215 -0.016249 0.000491 -0.033795 0.000160 8 H 0.000001 0.001435 -0.000441 -0.005205 0.006535 9 H 0.000001 0.000220 0.000020 0.003783 -0.000230 10 C 0.002811 -0.033795 0.000160 -0.016249 0.000491 11 H 0.000069 -0.005205 0.006535 0.001435 -0.000441 12 H -0.000061 0.003783 -0.000230 0.000220 0.000020 13 H -0.000027 0.000063 0.000019 0.002309 -0.000173 14 H 0.000132 0.002309 -0.000173 0.000063 0.000019 15 C 0.264797 -0.059601 0.006308 -0.059601 0.006308 16 H -0.034085 0.003252 0.000260 0.003252 0.000260 17 H -0.049626 0.001235 -0.000527 0.001235 -0.000527 18 O -0.048661 -0.036360 0.002296 0.246286 -0.041649 19 O 8.247639 0.246286 -0.041649 -0.036360 0.002296 20 C 0.246286 4.892628 0.365725 0.331143 -0.034798 21 H -0.041649 0.365725 0.627301 -0.034798 -0.005568 22 C -0.036360 0.331143 -0.034798 4.892629 0.365725 23 H 0.002296 -0.034798 -0.005568 0.365725 0.627301 Mulliken charges: 1 1 C -0.147983 2 H 0.131865 3 C -0.113997 4 C -0.113998 5 C -0.147983 6 H 0.131865 7 C -0.276459 8 H 0.135870 9 H 0.146875 10 C -0.276459 11 H 0.135870 12 H 0.146875 13 H 0.131078 14 H 0.131078 15 C 0.211413 16 H 0.138806 17 H 0.126466 18 O -0.508717 19 O -0.508717 20 C 0.129724 21 H 0.133402 22 C 0.129724 23 H 0.133402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 3 C 0.017080 4 C 0.017080 5 C -0.016118 7 C 0.006286 10 C 0.006286 15 C 0.476685 18 O -0.508717 19 O -0.508717 20 C 0.263126 22 C 0.263126 APT charges: 1 1 C 0.049085 2 H -0.043183 3 C -0.035100 4 C -0.035101 5 C 0.049085 6 H -0.043183 7 C 0.091032 8 H -0.042335 9 H -0.040329 10 C 0.091032 11 H -0.042335 12 H -0.040329 13 H 0.011830 14 H 0.011830 15 C 0.839485 16 H -0.079992 17 H -0.093063 18 O -0.688287 19 O -0.688287 20 C 0.434933 21 H -0.070861 22 C 0.434933 23 H -0.070861 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005903 3 C -0.023270 4 C -0.023270 5 C 0.005902 7 C 0.008369 10 C 0.008369 15 C 0.666430 18 O -0.688287 19 O -0.688287 20 C 0.364072 22 C 0.364071 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6095 ZZZZ= -349.6683 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3189 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065952517D+02 E-N=-2.515053721576D+03 KE= 4.960199753362D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148003 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004350 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149510 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567192 35 O -0.344940 1.574090 36 O -0.325571 2.237100 37 O -0.309059 1.459704 38 O -0.302317 1.580021 39 O -0.261940 1.612198 40 O -0.257652 2.138168 41 O -0.232181 1.732973 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288860 45 V 0.116761 0.925706 46 V 0.126804 1.647545 47 V 0.139418 1.036996 48 V 0.145294 1.227538 49 V 0.145501 1.326038 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462192 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720896 57 V 0.211610 1.642444 58 V 0.224738 1.678889 59 V 0.228397 1.345010 60 V 0.238405 2.262709 61 V 0.239834 1.342929 62 V 0.256817 1.671847 63 V 0.284357 1.908819 64 V 0.316901 2.134024 65 V 0.344927 1.940991 66 V 0.412314 2.084272 67 V 0.414580 2.306703 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955144 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117061 74 V 0.564685 2.336884 75 V 0.581442 1.864690 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072860 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258101 84 V 0.708335 2.306678 85 V 0.730287 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356044 90 V 0.825674 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706110 93 V 0.854249 2.520580 94 V 0.856024 2.398291 95 V 0.857284 2.699936 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792774 103 V 0.962358 2.762709 104 V 0.964049 2.503742 105 V 0.977223 2.597607 106 V 1.008643 2.595916 107 V 1.070069 2.655761 108 V 1.107316 2.604106 109 V 1.108402 2.749580 110 V 1.147202 2.600383 111 V 1.178598 2.470603 112 V 1.195584 2.769836 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479628 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618787 2.806169 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834617 3.160420 134 V 1.851492 3.053069 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447044 141 V 2.013071 3.952857 142 V 2.026601 3.614266 143 V 2.043206 3.410307 144 V 2.045762 3.629208 145 V 2.059921 3.704472 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626204 149 V 2.218588 3.817086 150 V 2.222344 3.630894 151 V 2.245368 3.718469 152 V 2.250940 3.954219 153 V 2.282063 3.635583 154 V 2.285166 3.656063 155 V 2.310644 3.676154 156 V 2.364173 3.797310 157 V 2.417373 3.754906 158 V 2.420580 3.906935 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967504 163 V 2.546862 4.033792 164 V 2.589886 4.107256 165 V 2.630359 4.334966 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819706 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567134 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807890 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418462 10.691718 185 V 4.422060 10.511254 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154862 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199753362D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 -5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8991 -0.0006 -0.0006 0.0008 8.7632 9.6996 Low frequencies --- 82.0106 179.8688 221.6551 Diagonal vibrational polarizability: 11.8386932 3.6652621 7.4611279 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0104 179.8641 221.6546 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1524 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 2 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 3 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 4 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 5 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 6 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 7 6 0.00 -0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 8 1 0.10 -0.22 0.17 0.06 0.00 0.05 0.38 -0.17 0.22 9 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 10 6 0.00 -0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 11 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 12 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 13 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 14 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 15 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 16 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 17 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 18 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 19 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 20 6 -0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 21 1 -0.18 0.10 0.05 0.00 0.02 -0.04 0.03 0.06 0.03 22 6 0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 23 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 4 5 6 A A A Frequencies -- 223.0793 340.8098 349.4032 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9131 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 2 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 3 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 4 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 5 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 6 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 7 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 8 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 9 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 10 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 11 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 12 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 13 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 14 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 15 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 16 1 -0.04 0.00 0.18 0.00 0.32 0.00 -0.08 0.00 0.02 17 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 18 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 19 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 20 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 21 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 22 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 23 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 7 8 9 A A A Frequencies -- 408.3574 482.8102 568.3991 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 2 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 3 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 4 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 5 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 6 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 7 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 8 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 9 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 10 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 11 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 12 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 13 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 14 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 15 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 16 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 18 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 19 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 20 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 21 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 22 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 23 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 10 11 12 A A A Frequencies -- 641.3401 652.8395 733.9166 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 2 1 -0.06 0.30 -0.04 0.13 -0.06 0.16 -0.01 -0.03 0.01 3 6 -0.04 0.01 0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 4 6 -0.04 -0.01 0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 5 6 -0.02 -0.30 0.00 -0.15 -0.07 0.03 -0.01 0.03 0.01 6 1 -0.06 -0.30 -0.04 -0.13 -0.06 -0.16 -0.01 0.03 0.01 7 6 0.12 0.04 -0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 8 1 -0.04 -0.03 -0.05 0.12 0.02 -0.12 -0.03 0.01 -0.05 9 1 0.09 -0.09 -0.11 0.28 0.01 -0.19 0.09 -0.06 -0.11 10 6 0.12 -0.04 -0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 11 1 -0.04 0.03 -0.05 -0.12 0.02 0.12 -0.03 -0.01 -0.05 12 1 0.09 0.09 -0.11 -0.28 0.01 0.19 0.09 0.06 -0.11 13 1 0.23 -0.22 0.10 -0.38 0.09 -0.10 0.66 0.03 0.05 14 1 0.23 0.22 0.10 0.38 0.09 0.10 0.66 -0.03 0.05 15 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 0.03 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 17 1 -0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 0.03 18 8 0.01 -0.01 0.03 0.04 0.07 -0.03 0.00 0.06 -0.01 19 8 0.01 0.01 0.03 -0.04 0.07 0.03 0.00 -0.06 -0.01 20 6 -0.08 -0.05 -0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 21 1 -0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 -0.05 0.03 22 6 -0.08 0.05 -0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 23 1 -0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 0.05 0.03 13 14 15 A A A Frequencies -- 744.3317 791.6770 812.5845 Red. masses -- 7.1264 2.1582 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8495 4.4204 6.3662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 0.05 -0.10 0.05 -0.06 -0.04 -0.03 2 1 -0.13 0.05 -0.08 0.09 -0.10 0.11 0.20 -0.05 0.10 3 6 0.08 0.00 -0.01 0.02 0.00 0.01 0.05 0.04 -0.08 4 6 0.08 0.00 -0.01 0.02 0.00 0.01 -0.05 0.04 0.08 5 6 -0.02 -0.05 -0.02 0.05 0.10 0.05 0.06 -0.04 0.03 6 1 -0.13 -0.05 -0.08 0.09 0.10 0.11 -0.20 -0.05 -0.10 7 6 -0.06 0.00 0.02 0.02 -0.02 0.07 -0.17 0.05 0.05 8 1 -0.01 -0.01 0.03 -0.31 0.24 -0.05 -0.06 -0.03 0.09 9 1 -0.08 0.02 0.07 0.19 -0.20 -0.32 -0.29 -0.05 0.18 10 6 -0.06 0.00 0.02 0.02 0.02 0.07 0.17 0.05 -0.05 11 1 -0.01 0.01 0.03 -0.31 -0.24 -0.05 0.06 -0.03 -0.09 12 1 -0.08 -0.02 0.07 0.19 0.20 -0.32 0.29 -0.05 -0.18 13 1 -0.36 -0.03 -0.06 -0.02 0.07 0.05 0.18 -0.04 -0.13 14 1 -0.36 0.03 -0.06 -0.02 -0.07 0.05 -0.18 -0.04 0.13 15 6 -0.15 0.00 0.13 -0.04 0.00 0.03 0.00 0.03 0.00 16 1 -0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 -0.30 0.00 17 1 -0.40 0.00 0.18 -0.09 0.00 0.04 0.00 -0.03 0.00 18 8 0.05 0.40 -0.03 -0.02 0.03 0.02 0.18 0.14 -0.04 19 8 0.05 -0.40 -0.03 -0.02 -0.03 0.02 -0.18 0.14 0.04 20 6 0.08 -0.14 -0.03 -0.02 0.08 -0.15 -0.03 -0.20 0.09 21 1 0.00 -0.01 0.02 -0.11 0.23 -0.09 -0.06 -0.23 0.09 22 6 0.08 0.14 -0.03 -0.02 -0.08 -0.15 0.03 -0.20 -0.09 23 1 0.00 0.01 0.02 -0.11 -0.23 -0.09 0.06 -0.23 -0.09 16 17 18 A A A Frequencies -- 834.7066 859.3929 865.8227 Red. masses -- 2.1908 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1445 9.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 0.11 0.03 0.00 2 1 0.08 0.12 -0.11 -0.06 -0.15 0.00 0.45 0.03 0.01 3 6 0.00 0.01 -0.10 0.02 0.04 0.13 -0.04 0.00 0.00 4 6 0.00 -0.01 -0.10 -0.02 0.04 -0.13 -0.04 0.00 0.00 5 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 0.11 -0.03 0.00 6 1 0.08 -0.12 -0.11 0.06 -0.15 0.00 0.45 -0.03 0.01 7 6 -0.02 0.09 0.11 0.03 0.05 -0.01 -0.10 0.13 0.00 8 1 -0.37 0.35 -0.02 0.08 0.14 -0.05 0.08 -0.06 0.09 9 1 0.04 -0.24 -0.23 0.09 0.12 -0.06 -0.11 0.34 0.17 10 6 -0.02 -0.09 0.11 -0.03 0.05 0.01 -0.10 -0.13 0.00 11 1 -0.37 -0.35 -0.02 -0.08 0.14 0.05 0.08 0.06 0.09 12 1 0.04 0.24 -0.23 -0.09 0.12 0.06 -0.11 -0.34 0.17 13 1 0.04 -0.02 -0.12 0.12 0.30 0.32 0.19 -0.03 -0.01 14 1 0.04 0.02 -0.12 -0.12 0.30 -0.32 0.19 0.03 -0.01 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 0.02 16 1 0.00 0.00 0.02 0.00 0.03 0.00 -0.02 0.00 0.00 17 1 0.05 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.00 0.02 18 8 0.00 -0.03 -0.01 0.02 -0.01 0.02 -0.02 0.02 0.00 19 8 0.00 0.03 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 0.00 20 6 0.00 -0.06 0.07 0.06 0.01 0.16 0.02 0.08 -0.03 21 1 0.05 -0.13 0.05 0.15 0.23 0.26 -0.02 0.17 0.00 22 6 0.00 0.06 0.07 -0.06 0.01 -0.16 0.02 -0.08 -0.03 23 1 0.05 0.13 0.05 -0.15 0.23 -0.26 -0.02 -0.17 0.00 19 20 21 A A A Frequencies -- 916.2199 959.8032 971.3717 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2339 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 2 1 0.26 0.06 0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 3 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 4 6 0.01 -0.02 0.01 -0.01 0.04 0.15 0.11 0.00 0.03 5 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 6 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 7 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 0.02 0.00 0.00 8 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 9 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 10 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 11 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 12 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 13 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 14 1 -0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 15 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 16 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 17 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 18 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 19 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 20 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 21 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 22 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 0.01 23 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 22 23 24 A A A Frequencies -- 997.5412 999.6185 1003.2429 Red. masses -- 3.1319 4.9523 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1176 9.9738 3.6465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 -0.09 -0.08 0.08 2 1 -0.17 0.05 -0.12 0.17 0.00 0.14 -0.32 -0.07 0.27 3 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.13 4 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.06 0.01 0.13 5 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 6 1 0.17 0.05 0.12 0.17 0.00 0.14 0.32 -0.07 -0.27 7 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 8 1 0.25 0.02 -0.08 0.07 0.16 -0.05 -0.12 0.14 0.01 9 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 0.22 0.14 -0.17 10 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 11 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 0.12 0.14 -0.01 12 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 -0.22 0.14 0.17 13 1 0.08 0.05 0.11 -0.07 0.04 0.00 -0.10 -0.17 -0.26 14 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 0.10 -0.17 0.26 15 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 16 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.11 0.00 17 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 0.03 0.00 18 8 0.05 -0.11 -0.04 0.05 0.15 0.01 0.02 -0.04 -0.01 19 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 -0.02 -0.04 0.01 20 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 21 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 -0.13 0.05 -0.01 22 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 0.02 0.02 0.01 23 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 0.13 0.05 0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6227 1055.8834 Red. masses -- 3.8594 2.7359 2.4469 Frc consts -- 2.4360 1.7793 1.6073 IR Inten -- 0.7100 7.1391 8.9896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 0.05 0.16 0.00 0.02 -0.04 -0.05 0.12 2 1 -0.26 0.22 0.16 0.14 0.00 0.06 -0.15 -0.04 0.12 3 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 0.01 0.01 -0.05 4 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 0.01 -0.01 -0.05 5 6 0.10 0.21 -0.05 0.16 0.00 0.02 -0.04 0.05 0.12 6 1 0.26 0.22 -0.16 0.14 0.00 0.06 -0.15 0.04 0.12 7 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 0.04 0.15 -0.03 8 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 0.06 0.05 0.02 9 1 0.25 0.01 -0.15 0.06 0.07 0.01 0.21 0.45 -0.08 10 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 0.04 -0.15 -0.03 11 1 0.05 0.02 0.04 -0.17 0.37 0.12 0.06 -0.05 0.02 12 1 -0.25 0.01 0.15 0.06 -0.07 0.01 0.21 -0.45 -0.08 13 1 -0.04 -0.18 0.01 0.13 0.02 0.02 -0.04 0.26 0.10 14 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 -0.04 -0.26 0.10 15 6 0.00 -0.02 0.00 0.05 0.00 -0.06 -0.01 0.00 0.00 16 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 17 1 0.00 -0.08 0.00 0.13 0.00 -0.07 0.04 0.00 0.00 18 8 0.04 0.04 -0.01 0.02 0.02 0.00 0.02 -0.02 0.00 19 8 -0.04 0.04 0.01 0.02 -0.02 0.00 0.02 0.02 0.00 20 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 -0.06 -0.11 -0.05 21 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 0.01 -0.22 -0.09 22 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 -0.06 0.11 -0.05 23 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 0.01 0.22 -0.09 28 29 30 A A A Frequencies -- 1108.6962 1114.8394 1140.4475 Red. masses -- 6.9745 1.7386 2.7904 Frc consts -- 5.0511 1.2732 2.1383 IR Inten -- 18.0136 0.1838 165.7661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 2 1 -0.25 0.02 -0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 3 6 0.03 0.00 0.03 0.01 0.03 0.01 0.01 0.00 0.00 4 6 -0.03 0.00 -0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 5 6 0.06 0.02 -0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 6 1 0.25 0.02 0.03 0.17 -0.02 0.44 0.23 0.00 0.19 7 6 -0.01 0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 8 1 0.00 0.05 -0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 9 1 -0.04 -0.04 0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 10 6 0.01 0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 11 1 0.00 0.05 0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 12 1 0.04 -0.04 -0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 13 1 -0.02 -0.07 -0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 14 1 0.02 -0.07 0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 15 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 16 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 17 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 18 8 -0.18 0.08 0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 19 8 0.18 0.08 -0.11 0.00 0.00 0.02 0.11 0.05 -0.11 20 6 -0.37 -0.03 0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 21 1 -0.23 -0.23 0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 22 6 0.37 -0.03 -0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 23 1 0.23 -0.23 -0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 31 32 33 A A A Frequencies -- 1152.8564 1175.9752 1195.8842 Red. masses -- 1.0374 1.3439 1.7399 Frc consts -- 0.8123 1.0950 1.4660 IR Inten -- 1.5709 14.4132 112.9350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 -0.01 0.05 0.00 -0.01 2 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 -0.30 -0.01 -0.17 3 6 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 4 6 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 5 6 0.00 -0.02 0.00 0.04 0.00 -0.01 0.05 0.00 -0.01 6 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 -0.30 0.01 -0.17 7 6 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.02 8 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 0.03 0.05 -0.01 9 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 0.13 0.19 -0.06 10 6 0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 0.01 0.02 11 1 -0.07 0.13 0.04 -0.04 0.03 0.03 0.03 -0.05 -0.01 12 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 0.13 -0.19 -0.06 13 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 0.03 -0.10 -0.05 14 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 0.03 0.10 -0.05 15 6 0.00 0.00 0.02 0.12 0.00 0.06 -0.13 0.00 0.00 16 1 0.02 0.00 -0.04 0.27 0.00 -0.45 -0.22 0.00 0.32 17 1 -0.05 0.00 0.02 -0.41 0.00 0.12 0.27 0.00 -0.06 18 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 0.09 -0.01 -0.03 19 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 0.09 0.01 -0.03 20 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.08 0.02 0.04 21 1 0.05 0.15 0.07 -0.02 0.18 0.09 0.03 0.36 0.18 22 6 -0.01 0.00 0.00 0.00 0.01 0.01 -0.08 -0.02 0.04 23 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 0.03 -0.36 0.18 34 35 36 A A A Frequencies -- 1212.2292 1223.0175 1262.4155 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 2 1 -0.21 0.04 0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 3 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 6 1 -0.21 -0.04 0.30 0.01 0.00 0.04 0.42 0.00 0.14 7 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 8 1 0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 9 1 -0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 10 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 11 1 0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 12 1 -0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 13 1 0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 14 1 0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 15 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 1 0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 17 1 -0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 18 8 -0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 19 8 -0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 20 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 21 1 -0.02 0.02 0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 22 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 23 1 -0.02 -0.02 0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 37 38 39 A A A Frequencies -- 1271.8328 1284.1741 1326.5227 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 -0.01 0.04 2 1 -0.14 0.06 0.22 -0.38 0.02 0.26 0.20 -0.02 -0.13 3 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.02 4 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 0.02 5 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 -0.01 -0.04 6 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 -0.20 -0.02 0.13 7 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 -0.01 -0.03 0.01 8 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 0.13 0.18 -0.06 9 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 0.01 -0.01 -0.01 10 6 0.01 0.01 0.04 0.04 -0.01 -0.06 0.01 -0.03 -0.01 11 1 -0.15 0.10 0.06 -0.17 0.42 0.09 -0.13 0.18 0.06 12 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 -0.01 -0.01 0.01 13 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 0.03 -0.01 14 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 0.03 0.01 15 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.04 0.00 17 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.20 0.00 18 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 19 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 20 6 0.04 0.10 0.03 0.01 0.00 0.00 0.03 0.08 0.07 21 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 -0.01 -0.56 -0.20 22 6 0.04 -0.10 0.03 -0.01 0.00 0.00 -0.03 0.08 -0.07 23 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 0.01 -0.56 0.20 40 41 42 A A A Frequencies -- 1344.2446 1357.9277 1359.2485 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 0.10 2 1 0.09 0.00 -0.26 0.22 0.01 -0.13 -0.19 -0.03 -0.42 3 6 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 4 6 0.00 0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 0.02 5 6 0.01 0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 -0.10 6 1 -0.09 0.00 0.26 0.22 -0.01 -0.13 0.19 -0.03 0.42 7 6 -0.06 -0.07 0.03 -0.02 -0.07 0.01 0.04 0.04 -0.02 8 1 0.20 0.27 -0.09 0.15 0.16 -0.07 0.01 0.00 0.00 9 1 0.20 0.31 -0.11 0.19 0.20 -0.12 -0.20 -0.33 0.11 10 6 0.06 -0.07 -0.03 -0.02 0.07 0.01 -0.04 0.04 0.02 11 1 -0.20 0.27 0.09 0.15 -0.16 -0.07 -0.01 0.00 0.00 12 1 -0.20 0.31 0.11 0.19 -0.20 -0.12 0.20 -0.33 -0.11 13 1 0.01 -0.26 -0.17 0.00 0.00 -0.01 0.00 -0.09 -0.10 14 1 -0.01 -0.26 0.17 0.00 0.00 -0.01 0.00 -0.09 0.10 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.06 0.00 0.02 0.00 -0.02 0.00 -0.16 0.00 17 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 18 8 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 19 8 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 20 6 0.01 -0.03 -0.01 -0.04 0.03 -0.01 0.05 -0.02 0.03 21 1 -0.10 0.16 0.06 0.52 -0.11 -0.03 -0.24 0.09 0.05 22 6 -0.01 -0.03 0.01 -0.04 -0.03 -0.01 -0.05 -0.02 -0.03 23 1 0.10 0.16 -0.06 0.52 0.11 -0.03 0.24 0.09 -0.05 43 44 45 A A A Frequencies -- 1369.1223 1377.1701 1416.8260 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1175 1.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.06 0.00 0.02 0.01 -0.04 -0.11 2 1 0.01 0.02 0.13 -0.41 0.00 -0.13 0.01 -0.03 0.41 3 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 0.01 0.02 4 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 -0.01 0.02 5 6 -0.01 0.02 0.02 0.06 0.00 0.02 0.01 0.04 -0.11 6 1 -0.01 0.02 -0.13 -0.41 0.00 -0.13 0.01 0.03 0.41 7 6 -0.02 -0.02 0.01 0.01 0.05 -0.01 0.02 0.05 0.01 8 1 0.04 0.05 -0.01 -0.08 -0.10 0.05 -0.16 -0.20 0.09 9 1 0.07 0.11 -0.05 -0.17 -0.18 0.09 -0.03 -0.07 -0.01 10 6 0.02 -0.02 -0.01 0.01 -0.05 -0.01 0.02 -0.05 0.01 11 1 -0.04 0.05 0.01 -0.08 0.10 0.05 -0.16 0.20 0.09 12 1 -0.07 0.11 0.05 -0.17 0.18 0.09 -0.03 0.07 -0.01 13 1 -0.02 0.31 0.19 0.01 -0.02 -0.01 0.00 0.02 0.04 14 1 0.02 0.31 -0.19 0.01 0.02 -0.01 0.00 -0.02 0.04 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 -0.20 0.00 -0.01 0.00 0.01 0.03 0.00 -0.05 17 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 8 -0.03 0.02 0.03 -0.01 0.02 0.02 -0.01 0.00 0.01 19 8 0.03 0.02 -0.03 -0.01 -0.02 0.02 -0.01 0.00 0.01 20 6 0.05 0.00 0.02 -0.03 0.10 -0.01 -0.04 -0.06 0.00 21 1 -0.53 0.02 -0.02 0.31 -0.29 -0.16 0.42 0.18 0.13 22 6 -0.05 0.00 -0.02 -0.03 -0.10 -0.01 -0.04 0.06 0.00 23 1 0.53 0.02 0.02 0.31 0.29 -0.16 0.42 -0.18 0.13 46 47 48 A A A Frequencies -- 1429.9326 1457.1111 1517.7670 Red. masses -- 1.6319 1.2829 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5458 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 2 1 0.00 -0.04 0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 3 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 6 1 0.00 -0.04 -0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 7 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 8 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 9 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 10 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 11 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 12 1 0.01 -0.07 0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 13 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 14 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 15 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 17 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 18 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 19 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 20 6 0.04 0.04 0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 21 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 22 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 23 1 0.35 -0.18 0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 49 50 51 A A A Frequencies -- 1536.8570 1580.6860 1693.7286 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5014 4.5879 1.2298 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 -0.06 0.00 2 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 6 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.07 -0.28 7 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 8 1 0.42 -0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 9 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 10 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 11 1 0.42 0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 12 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 15 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 16 1 0.00 0.00 0.01 -0.16 0.00 0.69 0.01 0.00 -0.05 17 1 -0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 18 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 21 1 -0.03 -0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 23 1 -0.03 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 52 53 54 A A A Frequencies -- 3017.0851 3042.4313 3046.0046 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7855 1.1443 32.8114 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 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 7 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 8 1 0.00 0.00 0.00 -0.02 0.17 0.46 0.02 -0.15 -0.42 9 1 0.00 0.00 0.00 -0.13 0.06 -0.10 0.14 -0.06 0.10 10 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 11 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.42 12 1 0.00 0.00 0.00 0.13 0.06 0.10 -0.14 -0.06 -0.10 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 21 1 0.00 -0.01 0.04 -0.04 -0.18 0.44 -0.03 -0.19 0.47 22 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 23 1 0.00 0.01 0.04 0.04 -0.18 -0.44 0.03 -0.19 -0.47 55 56 57 A A A Frequencies -- 3055.9069 3061.7901 3075.8313 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0168 102.5476 88.4870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 7 6 0.02 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 8 1 -0.02 0.18 0.49 0.01 -0.12 -0.33 0.00 0.01 0.02 9 1 -0.18 0.07 -0.12 0.15 -0.06 0.10 -0.02 0.01 -0.01 10 6 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 11 1 -0.02 -0.18 0.49 0.01 0.12 -0.33 0.00 -0.01 0.02 12 1 -0.18 -0.07 -0.12 0.15 0.06 0.10 -0.02 -0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.05 16 1 0.06 0.00 0.02 0.16 0.00 0.04 0.89 0.00 0.25 17 1 0.00 0.00 0.05 0.01 0.00 0.10 0.02 0.00 0.31 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 21 1 0.03 0.16 -0.37 0.04 0.21 -0.50 -0.01 -0.05 0.12 22 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 -0.01 23 1 0.03 -0.16 -0.37 0.04 -0.21 -0.50 -0.01 0.05 0.12 58 59 60 A A A Frequencies -- 3093.4929 3098.4092 3100.0044 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4461 68.3999 10.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 2 1 0.00 -0.30 0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 6 1 0.00 -0.30 -0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 7 6 0.04 -0.01 0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 8 1 0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 9 1 -0.47 0.21 -0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 10 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 11 1 -0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 12 1 0.47 0.21 0.30 0.24 0.10 0.15 0.03 0.01 0.02 13 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 14 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 0.04 0.10 61 62 63 A A A Frequencies -- 3113.2507 3185.5512 3207.6974 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5160 7.6406 26.1226 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 0.00 0.00 0.00 2 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 4 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 14 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.02 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378451552.737191703.80720 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.93 1139.05 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.59 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.16 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.52 4396.76 4405.23 4425.43 4450.84 4457.91 4460.21 4479.27 4583.29 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150370D-76 -76.822838 -176.891122 Total V=0 0.147908D+16 15.169993 34.930199 Vib (Bot) 0.372527D-90 -90.428842 -208.220104 Vib (Bot) 1 0.251040D+01 0.399742 0.920441 Vib (Bot) 2 0.111673D+01 0.047949 0.110408 Vib (Bot) 3 0.891775D+00 -0.049744 -0.114541 Vib (Bot) 4 0.885546D+00 -0.052789 -0.121551 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566713 -1.304906 Vib (V=0) 0.366428D+02 1.563989 3.601217 Vib (V=0) 1 0.305971D+01 0.485680 1.118319 Vib (V=0) 2 0.172356D+01 0.236426 0.544390 Vib (V=0) 3 0.152238D+01 0.182523 0.420276 Vib (V=0) 4 0.151695D+01 0.180972 0.416703 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002402 -0.000023943 -0.000057489 2 1 -0.000002299 0.000014780 0.000005215 3 6 -0.000000961 0.000042640 0.000020871 4 6 -0.000000976 -0.000042669 0.000020878 5 6 -0.000002371 0.000023975 -0.000057516 6 1 -0.000002304 -0.000014777 0.000005217 7 6 0.000011495 -0.000031297 0.000010944 8 1 -0.000003085 0.000002545 0.000004392 9 1 -0.000009536 0.000003087 -0.000003372 10 6 0.000011487 0.000031297 0.000010966 11 1 -0.000003087 -0.000002545 0.000004390 12 1 -0.000009530 -0.000003084 -0.000003376 13 1 -0.000001165 -0.000010629 0.000005275 14 1 -0.000001164 0.000010641 0.000005283 15 6 0.000005597 -0.000000014 -0.000061246 16 1 -0.000015291 -0.000000010 0.000024419 17 1 -0.000010322 0.000000010 -0.000002634 18 8 -0.000044632 0.000012025 0.000043211 19 8 -0.000044610 -0.000012001 0.000043260 20 6 0.000054586 -0.000080679 -0.000014257 21 1 0.000007987 -0.000006609 0.000004881 22 6 0.000054589 0.000080658 -0.000014206 23 1 0.000007993 0.000006600 0.000004893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080679 RMS 0.000026432 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065228 RMS 0.000011350 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014876 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R4 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R6 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R9 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R16 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R17 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R18 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R22 2.69281 0.00006 0.00000 0.00021 0.00021 2.69301 R23 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R24 2.93626 -0.00007 0.00000 -0.00039 -0.00039 2.93587 R25 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 A1 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A2 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A3 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A4 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A5 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A6 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A7 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A8 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A9 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A10 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A11 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A12 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A13 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A16 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A17 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A18 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A19 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A20 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A24 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A27 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A28 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A29 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A33 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A34 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A35 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A36 1.88556 -0.00001 0.00000 0.00008 0.00008 1.88564 A37 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A38 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A41 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A42 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A43 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A44 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A47 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A48 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A49 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A50 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 D1 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D2 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D3 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D4 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D5 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D6 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D7 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D8 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D9 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D10 -3.07827 0.00000 0.00000 0.00000 0.00000 -3.07828 D11 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D12 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D13 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D14 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D15 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D16 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D17 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D18 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D19 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D20 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D21 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D22 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D23 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D24 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D27 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D30 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D31 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D34 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D35 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D36 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D37 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D38 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D39 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D40 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D41 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D42 1.04197 0.00000 0.00000 0.00005 0.00005 1.04203 D43 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D44 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D45 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D46 -0.94626 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D47 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D48 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D49 -3.10406 0.00000 0.00000 0.00008 0.00008 -3.10397 D50 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D51 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D52 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D55 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D56 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D59 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D60 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D63 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D64 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D65 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D66 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 D67 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D68 1.86417 0.00001 0.00000 0.00046 0.00046 1.86462 D69 -0.22450 0.00000 0.00000 0.00039 0.00039 -0.22410 D70 -2.30601 0.00001 0.00000 0.00038 0.00038 -2.30562 D71 -1.86416 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D72 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D73 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D76 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D77 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D80 2.12050 0.00000 0.00000 0.00001 0.00001 2.12052 D81 -2.02538 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001265 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.875683D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,22) 1.5493 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3387 -DE/DX = 0.0 ! ! R6 R(3,13) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,5) 1.511 -DE/DX = 0.0 ! ! R8 R(4,14) 1.0867 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5573 -DE/DX = 0.0 ! ! R11 R(5,20) 1.5493 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0974 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0941 -DE/DX = 0.0 ! ! R14 R(7,10) 1.556 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0974 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4135 -DE/DX = 0.0 ! ! R21 R(18,22) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,20) 1.425 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.0971 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5538 -DE/DX = -0.0001 ! ! R25 R(22,23) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5824 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.0691 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.7826 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.2598 -DE/DX = 0.0 ! ! A5 A(3,1,22) 108.8344 -DE/DX = 0.0 ! ! A6 A(7,1,22) 106.0767 -DE/DX = 0.0 ! ! A7 A(1,3,4) 114.4404 -DE/DX = 0.0 ! ! A8 A(1,3,13) 121.5122 -DE/DX = 0.0 ! ! A9 A(4,3,13) 124.0474 -DE/DX = 0.0 ! ! A10 A(3,4,5) 114.4404 -DE/DX = 0.0 ! ! A11 A(3,4,14) 124.0474 -DE/DX = 0.0 ! ! A12 A(5,4,14) 121.5122 -DE/DX = 0.0 ! ! A13 A(4,5,6) 112.5824 -DE/DX = 0.0 ! ! A14 A(4,5,10) 108.2598 -DE/DX = 0.0 ! ! A15 A(4,5,20) 108.8345 -DE/DX = 0.0 ! ! A16 A(6,5,10) 111.0691 -DE/DX = 0.0 ! ! A17 A(6,5,20) 109.7826 -DE/DX = 0.0 ! ! A18 A(10,5,20) 106.0767 -DE/DX = 0.0 ! ! A19 A(1,7,8) 109.5385 -DE/DX = 0.0 ! ! A20 A(1,7,9) 109.224 -DE/DX = 0.0 ! ! A21 A(1,7,10) 109.3727 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.8328 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.8462 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.98 -DE/DX = 0.0 ! ! A25 A(5,10,7) 109.3727 -DE/DX = 0.0 ! ! A26 A(5,10,11) 109.5385 -DE/DX = 0.0 ! ! A27 A(5,10,12) 109.2239 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.8462 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.98 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.8328 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.0783 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.8078 -DE/DX = 0.0 ! ! A33 A(16,15,19) 108.8077 -DE/DX = 0.0 ! ! A34 A(17,15,18) 110.5274 -DE/DX = 0.0 ! ! A35 A(17,15,19) 110.5274 -DE/DX = 0.0 ! ! A36 A(18,15,19) 108.0349 -DE/DX = 0.0 ! ! A37 A(15,18,22) 108.7576 -DE/DX = 0.0 ! ! A38 A(15,19,20) 108.7576 -DE/DX = 0.0 ! ! A39 A(5,20,19) 113.7505 -DE/DX = 0.0 ! ! A40 A(5,20,21) 109.3555 -DE/DX = 0.0 ! ! A41 A(5,20,22) 109.5189 -DE/DX = 0.0 ! ! A42 A(19,20,21) 107.2745 -DE/DX = 0.0 ! ! A43 A(19,20,22) 104.9215 -DE/DX = 0.0 ! ! A44 A(21,20,22) 111.9964 -DE/DX = 0.0 ! ! A45 A(1,22,18) 113.7505 -DE/DX = 0.0 ! ! A46 A(1,22,20) 109.5189 -DE/DX = 0.0 ! ! A47 A(1,22,23) 109.3555 -DE/DX = 0.0 ! ! A48 A(18,22,20) 104.9215 -DE/DX = 0.0 ! ! A49 A(18,22,23) 107.2745 -DE/DX = 0.0 ! ! A50 A(20,22,23) 111.9964 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.0751 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) 0.8762 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 57.749 -DE/DX = 0.0 ! ! D4 D(7,1,3,13) -122.2997 -DE/DX = 0.0 ! ! D5 D(22,1,3,4) -57.1265 -DE/DX = 0.0 ! ! D6 D(22,1,3,13) 122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 59.5407 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -57.1495 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) -178.7878 -DE/DX = 0.0 ! ! D10 D(3,1,7,8) -176.3722 -DE/DX = 0.0 ! ! D11 D(3,1,7,9) 66.9376 -DE/DX = 0.0 ! ! D12 D(3,1,7,10) -54.7007 -DE/DX = 0.0 ! ! D13 D(22,1,7,8) -59.7005 -DE/DX = 0.0 ! ! D14 D(22,1,7,9) -176.3908 -DE/DX = 0.0 ! ! D15 D(22,1,7,10) 61.9709 -DE/DX = 0.0 ! ! D16 D(2,1,22,18) 60.8195 -DE/DX = 0.0 ! ! D17 D(2,1,22,20) 177.8495 -DE/DX = 0.0 ! ! D18 D(2,1,22,23) -59.0769 -DE/DX = 0.0 ! ! D19 D(3,1,22,18) -62.8134 -DE/DX = 0.0 ! ! D20 D(3,1,22,20) 54.2166 -DE/DX = 0.0 ! ! D21 D(3,1,22,23) 177.2902 -DE/DX = 0.0 ! ! D22 D(7,1,22,18) -179.098 -DE/DX = 0.0 ! ! D23 D(7,1,22,20) -62.068 -DE/DX = 0.0 ! ! D24 D(7,1,22,23) 61.0056 -DE/DX = 0.0 ! ! D25 D(1,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(1,3,4,14) 179.9499 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) -179.9499 -DE/DX = 0.0 ! ! D28 D(13,3,4,14) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 179.0751 -DE/DX = 0.0 ! ! D30 D(3,4,5,10) -57.749 -DE/DX = 0.0 ! ! D31 D(3,4,5,20) 57.1265 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) -0.8762 -DE/DX = 0.0 ! ! D33 D(14,4,5,10) 122.2997 -DE/DX = 0.0 ! ! D34 D(14,4,5,20) -122.8248 -DE/DX = 0.0 ! ! D35 D(4,5,10,7) 54.7008 -DE/DX = 0.0 ! ! D36 D(4,5,10,11) 176.3722 -DE/DX = 0.0 ! ! D37 D(4,5,10,12) -66.9376 -DE/DX = 0.0 ! ! D38 D(6,5,10,7) 178.7879 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -59.5407 -DE/DX = 0.0 ! ! D40 D(6,5,10,12) 57.1495 -DE/DX = 0.0 ! ! D41 D(20,5,10,7) -61.9709 -DE/DX = 0.0 ! ! D42 D(20,5,10,11) 59.7006 -DE/DX = 0.0 ! ! D43 D(20,5,10,12) 176.3908 -DE/DX = 0.0 ! ! D44 D(4,5,20,19) 62.8136 -DE/DX = 0.0 ! ! D45 D(4,5,20,21) -177.2901 -DE/DX = 0.0 ! ! D46 D(4,5,20,22) -54.2165 -DE/DX = 0.0 ! ! D47 D(6,5,20,19) -60.8194 -DE/DX = 0.0 ! ! D48 D(6,5,20,21) 59.077 -DE/DX = 0.0 ! ! D49 D(6,5,20,22) -177.8494 -DE/DX = 0.0 ! ! D50 D(10,5,20,19) 179.0981 -DE/DX = 0.0 ! ! D51 D(10,5,20,21) -61.0055 -DE/DX = 0.0 ! ! D52 D(10,5,20,22) 62.0681 -DE/DX = 0.0 ! ! D53 D(1,7,10,5) 0.0 -DE/DX = 0.0 ! ! D54 D(1,7,10,11) -120.8797 -DE/DX = 0.0 ! ! D55 D(1,7,10,12) 120.5731 -DE/DX = 0.0 ! ! D56 D(8,7,10,5) 120.8796 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0001 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) -118.5473 -DE/DX = 0.0 ! ! D59 D(9,7,10,5) -120.5732 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) 118.5472 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0001 -DE/DX = 0.0 ! ! D62 D(16,15,18,22) 139.4504 -DE/DX = 0.0 ! ! D63 D(17,15,18,22) -99.5668 -DE/DX = 0.0 ! ! D64 D(19,15,18,22) 21.4767 -DE/DX = 0.0 ! ! D65 D(16,15,19,20) -139.4505 -DE/DX = 0.0 ! ! D66 D(17,15,19,20) 99.5667 -DE/DX = 0.0 ! ! D67 D(18,15,19,20) -21.4768 -DE/DX = 0.0 ! ! D68 D(15,18,22,1) 106.8088 -DE/DX = 0.0 ! ! D69 D(15,18,22,20) -12.8628 -DE/DX = 0.0 ! ! D70 D(15,18,22,23) -132.1245 -DE/DX = 0.0 ! ! D71 D(15,19,20,5) -106.8087 -DE/DX = 0.0 ! ! D72 D(15,19,20,21) 132.1247 -DE/DX = 0.0 ! ! D73 D(15,19,20,22) 12.863 -DE/DX = 0.0 ! ! D74 D(5,20,22,1) -0.0001 -DE/DX = 0.0 ! ! D75 D(5,20,22,18) 122.4584 -DE/DX = 0.0 ! ! D76 D(5,20,22,23) -121.496 -DE/DX = 0.0 ! ! D77 D(19,20,22,1) -122.4586 -DE/DX = 0.0 ! ! D78 D(19,20,22,18) -0.0001 -DE/DX = 0.0 ! ! D79 D(19,20,22,23) 116.0454 -DE/DX = 0.0 ! ! D80 D(21,20,22,1) 121.4959 -DE/DX = 0.0 ! ! D81 D(21,20,22,18) -116.0457 -DE/DX = 0.0 ! ! 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SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 10 minutes 8.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 11:30:51 2017.