Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6588. 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 17-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2_Endo_FinalProduct.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.68325 -1.15237 -0.27717 C 0.39068 0.77938 -0.80152 H 0.37226 1.23371 -1.80986 C 0.39062 -0.77926 -0.80166 H 0.37216 -1.2334 -1.81009 O 1.68334 1.15229 -0.27695 C 2.28509 -0.00012 0.34291 H 2.06394 -0.00022 1.42016 H 3.34929 -0.00014 0.06893 C -0.64926 0.67057 1.46567 H -0.57578 1.30937 2.33112 C -0.76543 1.3024 0.09434 H -0.74864 2.40846 0.14019 C -0.64931 -0.67079 1.46554 H -0.57589 -1.30976 2.33088 C -0.76554 -1.30235 0.0941 H -0.74884 -2.40842 0.13974 C -2.07839 0.77341 -0.54817 H -2.18907 1.16563 -1.57286 H -2.94287 1.15601 0.02289 C -2.07845 -0.77314 -0.54832 H -2.18917 -1.16516 -1.57307 H -2.94296 -1.15577 0.02268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.444 estimate D2E/DX2 ! ! R2 R(1,7) 1.4403 estimate D2E/DX2 ! ! R3 R(2,3) 1.1061 estimate D2E/DX2 ! ! R4 R(2,4) 1.5586 estimate D2E/DX2 ! ! R5 R(2,6) 1.444 estimate D2E/DX2 ! ! R6 R(2,12) 1.5533 estimate D2E/DX2 ! ! R7 R(4,5) 1.1061 estimate D2E/DX2 ! ! R8 R(4,16) 1.5533 estimate D2E/DX2 ! ! R9 R(6,7) 1.4403 estimate D2E/DX2 ! ! R10 R(7,8) 1.0997 estimate D2E/DX2 ! ! R11 R(7,9) 1.0989 estimate D2E/DX2 ! ! R12 R(10,11) 1.0782 estimate D2E/DX2 ! ! R13 R(10,12) 1.5143 estimate D2E/DX2 ! ! R14 R(10,14) 1.3414 estimate D2E/DX2 ! ! R15 R(12,13) 1.1071 estimate D2E/DX2 ! ! R16 R(12,18) 1.5545 estimate D2E/DX2 ! ! R17 R(14,15) 1.0782 estimate D2E/DX2 ! ! R18 R(14,16) 1.5143 estimate D2E/DX2 ! ! R19 R(16,17) 1.1071 estimate D2E/DX2 ! ! R20 R(16,21) 1.5545 estimate D2E/DX2 ! ! R21 R(18,19) 1.1027 estimate D2E/DX2 ! ! R22 R(18,20) 1.1045 estimate D2E/DX2 ! ! R23 R(18,21) 1.5466 estimate D2E/DX2 ! ! R24 R(21,22) 1.1027 estimate D2E/DX2 ! ! R25 R(21,23) 1.1045 estimate D2E/DX2 ! ! A1 A(4,1,7) 108.8879 estimate D2E/DX2 ! ! A2 A(3,2,4) 114.2464 estimate D2E/DX2 ! ! A3 A(3,2,6) 103.8859 estimate D2E/DX2 ! ! A4 A(3,2,12) 112.0282 estimate D2E/DX2 ! ! A5 A(4,2,6) 104.9701 estimate D2E/DX2 ! ! A6 A(4,2,12) 109.6785 estimate D2E/DX2 ! ! A7 A(6,2,12) 111.704 estimate D2E/DX2 ! ! A8 A(1,4,2) 104.9701 estimate D2E/DX2 ! ! A9 A(1,4,5) 103.8858 estimate D2E/DX2 ! ! A10 A(1,4,16) 111.704 estimate D2E/DX2 ! ! A11 A(2,4,5) 114.2463 estimate D2E/DX2 ! ! A12 A(2,4,16) 109.6786 estimate D2E/DX2 ! ! A13 A(5,4,16) 112.0282 estimate D2E/DX2 ! ! A14 A(2,6,7) 108.8879 estimate D2E/DX2 ! ! A15 A(1,7,6) 106.2753 estimate D2E/DX2 ! ! A16 A(1,7,8) 109.7329 estimate D2E/DX2 ! ! A17 A(1,7,9) 107.2963 estimate D2E/DX2 ! ! A18 A(6,7,8) 109.7328 estimate D2E/DX2 ! ! A19 A(6,7,9) 107.2963 estimate D2E/DX2 ! ! A20 A(8,7,9) 116.0387 estimate D2E/DX2 ! ! A21 A(11,10,12) 119.0069 estimate D2E/DX2 ! ! A22 A(11,10,14) 126.3388 estimate D2E/DX2 ! ! A23 A(12,10,14) 114.6543 estimate D2E/DX2 ! ! A24 A(2,12,10) 108.9468 estimate D2E/DX2 ! ! A25 A(2,12,13) 110.4255 estimate D2E/DX2 ! ! A26 A(2,12,18) 106.0024 estimate D2E/DX2 ! ! A27 A(10,12,13) 112.2195 estimate D2E/DX2 ! ! A28 A(10,12,18) 107.2837 estimate D2E/DX2 ! ! A29 A(13,12,18) 111.7087 estimate D2E/DX2 ! ! A30 A(10,14,15) 126.3389 estimate D2E/DX2 ! ! A31 A(10,14,16) 114.6543 estimate D2E/DX2 ! ! A32 A(15,14,16) 119.0068 estimate D2E/DX2 ! ! A33 A(4,16,14) 108.9468 estimate D2E/DX2 ! ! A34 A(4,16,17) 110.4256 estimate D2E/DX2 ! ! A35 A(4,16,21) 106.0024 estimate D2E/DX2 ! ! A36 A(14,16,17) 112.2195 estimate D2E/DX2 ! ! A37 A(14,16,21) 107.2836 estimate D2E/DX2 ! ! A38 A(17,16,21) 111.7086 estimate D2E/DX2 ! ! A39 A(12,18,19) 110.3528 estimate D2E/DX2 ! ! A40 A(12,18,20) 109.2386 estimate D2E/DX2 ! ! A41 A(12,18,21) 109.899 estimate D2E/DX2 ! ! A42 A(19,18,20) 106.1816 estimate D2E/DX2 ! ! A43 A(19,18,21) 110.8291 estimate D2E/DX2 ! ! A44 A(20,18,21) 110.2691 estimate D2E/DX2 ! ! A45 A(16,21,18) 109.8991 estimate D2E/DX2 ! ! A46 A(16,21,22) 110.3528 estimate D2E/DX2 ! ! A47 A(16,21,23) 109.2386 estimate D2E/DX2 ! ! A48 A(18,21,22) 110.8291 estimate D2E/DX2 ! ! A49 A(18,21,23) 110.269 estimate D2E/DX2 ! ! A50 A(22,21,23) 106.1816 estimate D2E/DX2 ! ! D1 D(7,1,4,2) 14.8043 estimate D2E/DX2 ! ! D2 D(7,1,4,5) 135.0684 estimate D2E/DX2 ! ! D3 D(7,1,4,16) -103.9856 estimate D2E/DX2 ! ! D4 D(4,1,7,6) -24.298 estimate D2E/DX2 ! ! D5 D(4,1,7,8) 94.2827 estimate D2E/DX2 ! ! D6 D(4,1,7,9) -138.8366 estimate D2E/DX2 ! ! D7 D(3,2,4,1) 113.134 estimate D2E/DX2 ! ! D8 D(3,2,4,5) 0.0001 estimate D2E/DX2 ! ! D9 D(3,2,4,16) -126.7221 estimate D2E/DX2 ! ! D10 D(6,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,4,5) -113.1339 estimate D2E/DX2 ! ! D12 D(6,2,4,16) 120.1439 estimate D2E/DX2 ! ! D13 D(12,2,4,1) -120.1439 estimate D2E/DX2 ! ! D14 D(12,2,4,5) 126.7222 estimate D2E/DX2 ! ! D15 D(12,2,4,16) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,6,7) -135.0684 estimate D2E/DX2 ! ! D17 D(4,2,6,7) -14.8043 estimate D2E/DX2 ! ! D18 D(12,2,6,7) 103.9855 estimate D2E/DX2 ! ! D19 D(3,2,12,10) -178.2751 estimate D2E/DX2 ! ! D20 D(3,2,12,13) -54.5999 estimate D2E/DX2 ! ! D21 D(3,2,12,18) 66.5592 estimate D2E/DX2 ! ! D22 D(4,2,12,10) 53.7604 estimate D2E/DX2 ! ! D23 D(4,2,12,13) 177.4356 estimate D2E/DX2 ! ! D24 D(4,2,12,18) -61.4053 estimate D2E/DX2 ! ! D25 D(6,2,12,10) -62.1914 estimate D2E/DX2 ! ! D26 D(6,2,12,13) 61.4838 estimate D2E/DX2 ! ! D27 D(6,2,12,18) -177.3571 estimate D2E/DX2 ! ! D28 D(1,4,16,14) 62.1915 estimate D2E/DX2 ! ! D29 D(1,4,16,17) -61.4838 estimate D2E/DX2 ! ! D30 D(1,4,16,21) 177.3571 estimate D2E/DX2 ! ! D31 D(2,4,16,14) -53.7604 estimate D2E/DX2 ! ! D32 D(2,4,16,17) -177.4357 estimate D2E/DX2 ! ! D33 D(2,4,16,21) 61.4052 estimate D2E/DX2 ! ! D34 D(5,4,16,14) 178.2751 estimate D2E/DX2 ! ! D35 D(5,4,16,17) 54.5998 estimate D2E/DX2 ! ! D36 D(5,4,16,21) -66.5594 estimate D2E/DX2 ! ! D37 D(2,6,7,1) 24.298 estimate D2E/DX2 ! ! D38 D(2,6,7,8) -94.2828 estimate D2E/DX2 ! ! D39 D(2,6,7,9) 138.8366 estimate D2E/DX2 ! ! D40 D(11,10,12,2) 123.3119 estimate D2E/DX2 ! ! D41 D(11,10,12,13) 0.7094 estimate D2E/DX2 ! ! D42 D(11,10,12,18) -122.3532 estimate D2E/DX2 ! ! D43 D(14,10,12,2) -56.6806 estimate D2E/DX2 ! ! D44 D(14,10,12,13) -179.2832 estimate D2E/DX2 ! ! D45 D(14,10,12,18) 57.6543 estimate D2E/DX2 ! ! D46 D(11,10,14,15) 0.0 estimate D2E/DX2 ! ! D47 D(11,10,14,16) -179.9919 estimate D2E/DX2 ! ! D48 D(12,10,14,15) 179.9919 estimate D2E/DX2 ! ! D49 D(12,10,14,16) 0.0 estimate D2E/DX2 ! ! D50 D(2,12,18,19) -60.9704 estimate D2E/DX2 ! ! D51 D(2,12,18,20) -177.3479 estimate D2E/DX2 ! ! D52 D(2,12,18,21) 61.5513 estimate D2E/DX2 ! ! D53 D(10,12,18,19) -177.2651 estimate D2E/DX2 ! ! D54 D(10,12,18,20) 66.3574 estimate D2E/DX2 ! ! D55 D(10,12,18,21) -54.7434 estimate D2E/DX2 ! ! D56 D(13,12,18,19) 59.3577 estimate D2E/DX2 ! ! D57 D(13,12,18,20) -57.0198 estimate D2E/DX2 ! ! D58 D(13,12,18,21) -178.1206 estimate D2E/DX2 ! ! D59 D(10,14,16,4) 56.6805 estimate D2E/DX2 ! ! D60 D(10,14,16,17) 179.2832 estimate D2E/DX2 ! ! D61 D(10,14,16,21) -57.6543 estimate D2E/DX2 ! ! D62 D(15,14,16,4) -123.312 estimate D2E/DX2 ! ! D63 D(15,14,16,17) -0.7094 estimate D2E/DX2 ! ! D64 D(15,14,16,21) 122.3532 estimate D2E/DX2 ! ! D65 D(4,16,21,18) -61.5512 estimate D2E/DX2 ! ! D66 D(4,16,21,22) 60.9705 estimate D2E/DX2 ! ! D67 D(4,16,21,23) 177.348 estimate D2E/DX2 ! ! D68 D(14,16,21,18) 54.7434 estimate D2E/DX2 ! ! D69 D(14,16,21,22) 177.2652 estimate D2E/DX2 ! ! D70 D(14,16,21,23) -66.3573 estimate D2E/DX2 ! ! D71 D(17,16,21,18) 178.1206 estimate D2E/DX2 ! ! D72 D(17,16,21,22) -59.3577 estimate D2E/DX2 ! ! D73 D(17,16,21,23) 57.0198 estimate D2E/DX2 ! ! D74 D(12,18,21,16) 0.0 estimate D2E/DX2 ! ! D75 D(12,18,21,22) -122.2396 estimate D2E/DX2 ! ! D76 D(12,18,21,23) 120.4798 estimate D2E/DX2 ! ! D77 D(19,18,21,16) 122.2395 estimate D2E/DX2 ! ! D78 D(19,18,21,22) -0.0001 estimate D2E/DX2 ! ! D79 D(19,18,21,23) -117.2807 estimate D2E/DX2 ! ! D80 D(20,18,21,16) -120.4798 estimate D2E/DX2 ! ! D81 D(20,18,21,22) 117.2806 estimate D2E/DX2 ! ! D82 D(20,18,21,23) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.683251 -1.152372 -0.277166 2 6 0 0.390679 0.779377 -0.801519 3 1 0 0.372258 1.233712 -1.809856 4 6 0 0.390616 -0.779258 -0.801664 5 1 0 0.372160 -1.233404 -1.810086 6 8 0 1.683344 1.152289 -0.276951 7 6 0 2.285088 -0.000124 0.342911 8 1 0 2.063939 -0.000215 1.420159 9 1 0 3.349288 -0.000141 0.068926 10 6 0 -0.649256 0.670567 1.465665 11 1 0 -0.575779 1.309373 2.331122 12 6 0 -0.765433 1.302397 0.094340 13 1 0 -0.748643 2.408456 0.140194 14 6 0 -0.649310 -0.670789 1.465540 15 1 0 -0.575885 -1.309763 2.330877 16 6 0 -0.765537 -1.302354 0.094097 17 1 0 -0.748837 -2.408423 0.139744 18 6 0 -2.078391 0.773410 -0.548173 19 1 0 -2.189071 1.165627 -1.572855 20 1 0 -2.942868 1.156006 0.022891 21 6 0 -2.078453 -0.773141 -0.548317 22 1 0 -2.189166 -1.165158 -1.573072 23 1 0 -2.942961 -1.155773 0.022676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.382717 0.000000 3 H 3.124298 1.106121 0.000000 4 C 1.444028 1.558635 2.251408 0.000000 5 H 2.018754 2.251408 2.467116 1.106121 0.000000 6 O 2.304661 1.444028 2.018756 2.382718 3.124298 7 C 1.440270 2.346514 3.132998 2.346514 3.132997 8 H 2.086457 2.888497 3.849332 2.888497 3.849332 9 H 2.055017 3.180989 3.730271 3.180989 3.730270 10 C 3.435281 2.496683 3.477019 2.885153 3.924148 11 H 4.238699 3.320900 4.248788 3.887242 4.951152 12 C 3.487114 1.553289 2.219239 2.544123 3.369161 13 H 4.332181 2.199722 2.537546 3.513763 4.280530 14 C 2.951235 2.885154 3.924149 2.496683 3.477019 15 H 3.454035 3.887243 4.951152 3.320899 4.248787 16 C 2.481309 2.544124 3.369161 1.553289 2.219239 17 H 2.768850 3.513765 4.280531 2.199723 2.537546 18 C 4.234623 2.482041 2.794531 2.927632 3.409535 19 H 4.695403 2.720158 2.573171 3.321460 3.517319 20 H 5.178766 3.454568 3.788807 3.941732 4.478671 21 C 3.790482 2.927633 3.409534 2.482040 2.794532 22 H 4.083522 3.321462 3.517320 2.720159 2.573174 23 H 4.635920 3.941733 4.478670 3.454567 3.788809 6 7 8 9 10 6 O 0.000000 7 C 1.440271 0.000000 8 H 2.086456 1.099714 0.000000 9 H 2.055017 1.098904 1.864927 0.000000 10 C 2.951235 3.212597 2.795254 4.288249 0.000000 11 H 3.454035 3.721871 3.084313 4.715772 1.078187 12 C 2.481310 3.326263 3.385253 4.316038 1.514344 13 H 2.768849 3.878901 3.917987 4.753889 2.187924 14 C 3.435282 3.212597 2.795255 4.288250 1.341356 15 H 4.238701 3.721872 3.084314 4.715773 2.162333 16 C 3.487114 3.326263 3.385253 4.316037 2.405647 17 H 4.332183 3.878902 3.917989 4.753890 3.353828 18 C 3.790483 4.520214 4.650992 5.517145 2.471547 19 H 4.083521 5.004721 5.329673 5.893037 3.442197 20 H 4.635920 5.363821 5.325159 6.397658 2.752799 21 C 4.234624 4.520214 4.650992 5.517145 2.860598 22 H 4.695405 5.004722 5.329674 5.893038 3.869772 23 H 5.178767 5.363821 5.325159 6.397658 3.267846 11 12 13 14 15 11 H 0.000000 12 C 2.244819 0.000000 13 H 2.457241 1.107136 0.000000 14 C 2.162332 2.405647 3.353827 0.000000 15 H 2.619136 3.444039 4.319038 1.078187 0.000000 16 C 3.444039 2.604751 3.711135 1.514344 2.244818 17 H 4.319039 3.711135 4.816879 2.187924 2.457240 18 C 3.291723 1.554512 2.217082 2.860598 3.858246 19 H 4.226631 2.196586 2.560077 3.869772 4.895819 20 H 3.309768 2.183520 2.529232 3.267847 4.124248 21 C 3.858246 2.538678 3.516390 2.471547 3.291722 22 H 4.895820 3.300925 4.216765 3.442197 4.226630 23 H 4.124248 3.284717 4.187191 2.752799 3.309766 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 C 2.538679 3.516391 0.000000 19 H 3.300925 4.216764 1.102750 0.000000 20 H 3.284718 4.187192 1.104452 1.764853 0.000000 21 C 1.554513 2.217082 1.546551 2.195617 2.189772 22 H 2.196587 2.560077 2.195617 2.330785 2.915985 23 H 2.183521 2.529233 2.189771 2.915985 2.311779 21 22 23 21 C 0.000000 22 H 1.102750 0.000000 23 H 1.104452 1.764853 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 8 0 1.722843 -1.152330 -0.282825 2 6 0 0.427913 0.779319 -0.801702 3 1 0 0.405067 1.233560 -1.809990 4 6 0 0.427913 -0.779316 -0.801702 5 1 0 0.405068 -1.233556 -1.809992 6 8 0 1.722844 1.152331 -0.282823 7 6 0 2.327338 -0.000001 0.334509 8 1 0 2.110900 -0.000001 1.412714 9 1 0 3.390330 -0.000001 0.055875 10 6 0 -0.602098 0.670677 1.470016 11 1 0 -0.524864 1.309566 2.335085 12 6 0 -0.724293 1.302375 0.099154 13 1 0 -0.707347 2.408439 0.144832 14 6 0 -0.602098 -0.670679 1.470015 15 1 0 -0.524866 -1.309570 2.335082 16 6 0 -0.724293 -1.302376 0.099152 17 1 0 -0.707349 -2.408440 0.144827 18 6 0 -2.040025 0.773276 -0.537565 19 1 0 -2.155199 1.165394 -1.561790 20 1 0 -2.902013 1.155891 0.037236 21 6 0 -2.040026 -0.773275 -0.537566 22 1 0 -2.155201 -1.165391 -1.561791 23 1 0 -2.902014 -1.155888 0.037235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267724 1.1685020 1.0611392 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 3.255701475807 -2.177588677034 -0.534461708155 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.808639287500 1.472698578189 -1.514996457928 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 0.765465666667 2.331089651217 -3.420386139399 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 0.808637964555 -1.472694728092 -1.514998018617 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 0.765466820404 -2.331083950780 -3.420389538418 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O6 Shell 6 SP 6 bf 15 - 18 3.255703145208 2.177589464604 -0.534458270814 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 4.398031498795 -0.000001681936 0.632130732968 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 3.989022285070 -0.000002053129 2.669641635176 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 6.406795782973 -0.000001311023 0.105589004069 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -1.137799541163 1.267395219460 2.777928075952 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.991849718047 2.474720434495 4.412670802661 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 30 - 33 -1.368715209244 2.461132397414 0.187373517471 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -1.336692660691 4.551290267019 0.273692541517 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -1.137800270274 -1.267400280303 2.777926327594 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -0.991852206503 -2.474729335991 4.412665646206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 -1.368714999363 -2.461133662288 0.187369614240 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 44 - 44 -1.336695445423 -4.551291905329 0.273684150098 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 -3.855089204003 1.461280357042 -1.015851442944 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -4.072735668989 2.202275596609 -2.951355525792 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -5.484010705521 2.184316531736 0.070366454767 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -3.855089551009 -1.461277498515 -1.015853230415 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -4.072739141023 -2.202269750775 -2.951358168317 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -5.484011831807 -2.184312680447 0.070364259265 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9876650358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056281088 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80242 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 1 1 O 1S 0.35824 0.34673 -0.60363 0.01732 0.18710 2 1PX -0.08947 0.01304 0.08236 0.16320 0.08227 3 1PY 0.15966 0.13615 -0.07759 0.05784 0.04049 4 1PZ 0.00488 0.02165 -0.00301 0.12112 0.03355 5 2 C 1S 0.33689 -0.03950 0.18854 -0.31428 0.17605 6 1PX 0.05510 0.18242 0.11507 -0.00594 -0.11460 7 1PY -0.06919 -0.00226 0.10436 0.03598 0.10012 8 1PZ 0.08026 -0.00001 0.06237 0.07150 0.02953 9 3 H 1S 0.10649 -0.02199 0.07520 -0.16467 0.08890 10 4 C 1S 0.33689 -0.03950 -0.18854 -0.31428 -0.17605 11 1PX 0.05510 0.18242 -0.11507 -0.00594 0.11460 12 1PY 0.06919 0.00226 0.10436 -0.03598 0.10012 13 1PZ 0.08026 -0.00001 -0.06237 0.07150 -0.02953 14 5 H 1S 0.10649 -0.02198 -0.07520 -0.16467 -0.08890 15 6 O 1S 0.35824 0.34672 0.60363 0.01733 -0.18710 16 1PX -0.08947 0.01304 -0.08236 0.16320 -0.08227 17 1PY -0.15966 -0.13615 -0.07759 -0.05784 0.04049 18 1PZ 0.00488 0.02165 0.00301 0.12112 -0.03355 19 7 C 1S 0.25577 0.27681 0.00000 0.30446 0.00000 20 1PX -0.12937 -0.08127 0.00000 0.02967 0.00000 21 1PY 0.00000 0.00000 0.25044 0.00000 -0.12148 22 1PZ -0.08769 -0.09079 0.00000 0.02267 0.00000 23 8 H 1S 0.09314 0.08481 0.00000 0.14898 0.00000 24 9 H 1S 0.06989 0.09616 0.00000 0.14397 0.00000 25 10 C 1S 0.18636 -0.23379 0.03720 0.40553 0.16681 26 1PX 0.00680 0.02727 0.00483 -0.00420 -0.01026 27 1PY -0.04464 0.05454 0.02885 -0.13048 0.12683 28 1PZ -0.07820 0.07956 -0.02211 0.03204 -0.07901 29 11 H 1S 0.04956 -0.06536 0.01751 0.16352 0.08315 30 12 C 1S 0.23211 -0.27103 0.11100 0.00649 0.43033 31 1PX 0.03465 0.05171 0.04111 -0.03700 -0.01618 32 1PY -0.07920 0.07872 0.00673 -0.02619 0.02832 33 1PZ -0.01073 -0.00224 -0.01361 0.17181 -0.01697 34 13 H 1S 0.07151 -0.08577 0.05453 -0.00644 0.20687 35 14 C 1S 0.18636 -0.23379 -0.03720 0.40553 -0.16681 36 1PX 0.00680 0.02727 -0.00483 -0.00420 0.01026 37 1PY 0.04464 -0.05454 0.02885 0.13048 0.12683 38 1PZ -0.07820 0.07956 0.02211 0.03204 0.07901 39 15 H 1S 0.04956 -0.06536 -0.01751 0.16352 -0.08315 40 16 C 1S 0.23211 -0.27103 -0.11100 0.00650 -0.43033 41 1PX 0.03465 0.05171 -0.04111 -0.03700 0.01618 42 1PY 0.07920 -0.07872 0.00673 0.02619 0.02832 43 1PZ -0.01073 -0.00224 0.01361 0.17181 0.01698 44 17 H 1S 0.07151 -0.08577 -0.05453 -0.00643 -0.20687 45 18 C 1S 0.15686 -0.28628 0.03047 -0.07634 0.22738 46 1PX 0.05725 -0.06257 0.01678 -0.01053 0.07489 47 1PY -0.02734 0.04721 0.01895 0.00883 0.13150 48 1PZ 0.02201 -0.03371 0.00455 0.05678 0.03234 49 19 H 1S 0.05818 -0.10692 0.01545 -0.06233 0.10920 50 20 H 1S 0.05402 -0.10951 0.01240 -0.01301 0.10527 51 21 C 1S 0.15686 -0.28628 -0.03047 -0.07634 -0.22737 52 1PX 0.05725 -0.06257 -0.01678 -0.01053 -0.07489 53 1PY 0.02734 -0.04721 0.01895 -0.00883 0.13150 54 1PZ 0.02201 -0.03371 -0.00455 0.05678 -0.03234 55 22 H 1S 0.05818 -0.10692 -0.01545 -0.06233 -0.10920 56 23 H 1S 0.05402 -0.10951 -0.01240 -0.01300 -0.10527 6 7 8 9 10 O O O O O Eigenvalues -- -0.95214 -0.85726 -0.80242 -0.77610 -0.76452 1 1 O 1S 0.05932 -0.34430 0.11170 0.14493 0.01153 2 1PX 0.15504 0.10729 0.28221 0.02325 -0.02062 3 1PY 0.06607 0.14259 0.06168 -0.10016 -0.00764 4 1PZ 0.08300 0.10657 0.17215 0.07476 -0.04778 5 2 C 1S -0.20466 0.18187 0.32928 -0.15488 -0.06310 6 1PX -0.01941 -0.16865 0.04330 -0.08818 -0.00284 7 1PY 0.02370 -0.12980 0.17184 0.18281 -0.03091 8 1PZ -0.01485 -0.03495 -0.03869 0.16134 0.07115 9 3 H 1S -0.07576 0.07404 0.20382 -0.11081 -0.07557 10 4 C 1S -0.20466 0.18187 -0.32928 -0.15488 0.06310 11 1PX -0.01941 -0.16865 -0.04330 -0.08818 0.00284 12 1PY -0.02370 0.12980 0.17184 -0.18281 -0.03091 13 1PZ -0.01485 -0.03494 0.03869 0.16134 -0.07115 14 5 H 1S -0.07576 0.07403 -0.20382 -0.11081 0.07557 15 6 O 1S 0.05932 -0.34430 -0.11170 0.14493 -0.01153 16 1PX 0.15504 0.10729 -0.28221 0.02325 0.02062 17 1PY -0.06607 -0.14259 0.06168 0.10016 -0.00764 18 1PZ 0.08300 0.10657 -0.17215 0.07476 0.04778 19 7 C 1S 0.28540 0.44807 0.00000 -0.03721 0.00000 20 1PX 0.03472 0.10205 0.00000 -0.00636 0.00000 21 1PY 0.00000 0.00000 -0.24429 0.00000 0.02792 22 1PZ -0.01603 0.10547 0.00000 0.01454 0.00000 23 8 H 1S 0.10679 0.24342 0.00000 -0.01272 0.00000 24 9 H 1S 0.14326 0.24088 0.00000 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0.04722 56 23 H 1S -0.00703 -0.01398 0.00070 -0.06501 0.09108 51 52 53 54 55 V V V V V Eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 1 1 O 1S -0.00041 -0.00399 -0.00083 0.00403 -0.00204 2 1PX 0.00538 0.01106 0.00003 -0.00557 0.01273 3 1PY -0.00018 -0.00411 -0.00935 0.00320 0.00617 4 1PZ 0.00218 0.00584 0.00369 -0.00356 0.00220 5 2 C 1S -0.01258 0.01725 -0.02002 0.01308 -0.00262 6 1PX 0.00107 0.01837 -0.01798 -0.01844 0.00496 7 1PY -0.00712 0.01017 0.04248 0.00418 -0.04791 8 1PZ -0.00474 0.00585 0.00578 -0.02131 -0.02051 9 3 H 1S -0.00146 -0.01936 0.00700 -0.01777 0.01198 10 4 C 1S 0.01259 0.01725 0.02002 0.01308 0.00262 11 1PX -0.00107 0.01837 0.01798 -0.01844 -0.00496 12 1PY -0.00712 -0.01017 0.04248 -0.00418 -0.04791 13 1PZ 0.00474 0.00585 -0.00578 -0.02131 0.02051 14 5 H 1S 0.00146 -0.01936 -0.00700 -0.01777 -0.01198 15 6 O 1S 0.00041 -0.00399 0.00083 0.00403 0.00204 16 1PX -0.00538 0.01106 -0.00003 -0.00557 -0.01273 17 1PY -0.00018 0.00411 -0.00935 -0.00320 0.00617 18 1PZ -0.00218 0.00584 -0.00369 -0.00356 -0.00220 19 7 C 1S 0.00000 -0.00628 0.00000 0.00842 0.00000 20 1PX 0.00000 -0.00650 0.00000 0.00280 0.00000 21 1PY 0.00439 0.00000 -0.00419 0.00000 0.01175 22 1PZ 0.00000 0.00137 0.00000 0.00814 0.00000 23 8 H 1S 0.00000 0.00050 0.00000 -0.01425 0.00000 24 9 H 1S 0.00000 0.00737 0.00000 -0.00428 0.00000 25 10 C 1S 0.13106 -0.03259 -0.27430 -0.29340 0.18806 26 1PX -0.00063 0.01496 -0.01619 -0.02021 -0.00996 27 1PY -0.04131 -0.03035 0.26571 -0.26116 -0.18082 28 1PZ -0.03958 -0.02181 -0.07048 -0.18841 0.07551 29 11 H 1S -0.05168 0.05452 0.10945 0.47769 -0.09045 30 12 C 1S -0.08191 0.09245 -0.14688 0.09354 0.11593 31 1PX 0.02960 -0.09106 0.03310 0.02783 0.05138 32 1PY -0.02127 0.08490 -0.22920 0.11327 0.18034 33 1PZ -0.09755 -0.02202 0.02164 0.11898 0.01019 34 13 H 1S 0.08174 -0.13560 0.28333 -0.16127 -0.21005 35 14 C 1S -0.13106 -0.03258 0.27430 -0.29339 -0.18807 36 1PX 0.00063 0.01496 0.01619 -0.02021 0.00996 37 1PY -0.04131 0.03035 0.26571 0.26116 -0.18082 38 1PZ 0.03958 -0.02181 0.07048 -0.18840 -0.07551 39 15 H 1S 0.05168 0.05452 -0.10945 0.47768 0.09046 40 16 C 1S 0.08191 0.09245 0.14688 0.09355 -0.11593 41 1PX -0.02960 -0.09106 -0.03310 0.02783 -0.05138 42 1PY -0.02127 -0.08491 -0.22920 -0.11327 0.18034 43 1PZ 0.09755 -0.02202 -0.02164 0.11898 -0.01019 44 17 H 1S -0.08173 -0.13560 -0.28332 -0.16127 0.21004 45 18 C 1S -0.04330 -0.36866 0.22138 0.07562 0.33388 46 1PX -0.13323 0.16141 -0.13426 -0.00974 -0.19931 47 1PY -0.01063 -0.21995 0.09853 0.04032 0.00950 48 1PZ 0.43664 0.03852 -0.00429 -0.03855 -0.03364 49 19 H 1S 0.39616 0.31733 -0.17964 -0.08113 -0.24686 50 20 H 1S -0.29160 0.37080 -0.26317 -0.04517 -0.32953 51 21 C 1S 0.04330 -0.36866 -0.22138 0.07563 -0.33388 52 1PX 0.13323 0.16141 0.13426 -0.00975 0.19931 53 1PY -0.01063 0.21995 0.09853 -0.04032 0.00950 54 1PZ -0.43664 0.03852 0.00429 -0.03856 0.03364 55 22 H 1S -0.39615 0.31733 0.17964 -0.08114 0.24686 56 23 H 1S 0.29160 0.37080 0.26317 -0.04517 0.32954 56 V Eigenvalues -- 0.23015 1 1 O 1S 0.00148 2 1PX -0.00281 3 1PY -0.00132 4 1PZ -0.00934 5 2 C 1S -0.00978 6 1PX 0.03266 7 1PY 0.01785 8 1PZ -0.03799 9 3 H 1S -0.02314 10 4 C 1S 0.00978 11 1PX -0.03266 12 1PY 0.01785 13 1PZ 0.03799 14 5 H 1S 0.02314 15 6 O 1S -0.00148 16 1PX 0.00281 17 1PY -0.00132 18 1PZ 0.00934 19 7 C 1S 0.00000 20 1PX 0.00000 21 1PY -0.00651 22 1PZ 0.00000 23 8 H 1S 0.00000 24 9 H 1S 0.00000 25 10 C 1S 0.08451 26 1PX 0.03938 27 1PY 0.26283 28 1PZ 0.40330 29 11 H 1S -0.47267 30 12 C 1S 0.06948 31 1PX -0.00537 32 1PY -0.13588 33 1PZ 0.03404 34 13 H 1S 0.06743 35 14 C 1S -0.08451 36 1PX -0.03938 37 1PY 0.26284 38 1PZ -0.40330 39 15 H 1S 0.47268 40 16 C 1S -0.06948 41 1PX 0.00537 42 1PY -0.13588 43 1PZ -0.03404 44 17 H 1S -0.06744 45 18 C 1S -0.03925 46 1PX -0.03168 47 1PY 0.01523 48 1PZ -0.02468 49 19 H 1S 0.00157 50 20 H 1S 0.01265 51 21 C 1S 0.03925 52 1PX 0.03168 53 1PY 0.01523 54 1PZ 0.02468 55 22 H 1S -0.00157 56 23 H 1S -0.01265 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.85963 2 1PX 0.11450 1.39044 3 1PY -0.23642 0.01137 1.44180 4 1PZ -0.02665 -0.25871 -0.14602 1.79206 5 2 C 1S 0.01273 -0.00417 -0.06427 0.00053 1.12688 6 1PX -0.02930 -0.02975 -0.02063 -0.04244 -0.08365 7 1PY -0.03575 -0.03627 0.06495 -0.04044 -0.01043 8 1PZ -0.01698 -0.00811 -0.01054 -0.02133 -0.07568 9 3 H 1S 0.01630 -0.03119 0.02319 0.00568 0.55289 10 4 C 1S 0.07526 -0.35306 0.12733 -0.10565 0.21201 11 1PX 0.25634 -0.59466 0.26881 -0.27182 -0.00329 12 1PY -0.07769 0.21690 0.08469 0.04570 0.43931 13 1PZ 0.11956 -0.34066 0.11667 0.01666 0.01503 14 5 H 1S -0.01078 -0.01150 -0.04123 0.04646 -0.02658 15 6 O 1S 0.02503 0.03129 -0.01125 0.04764 0.07526 16 1PX 0.03129 -0.04405 0.01281 0.00692 -0.35306 17 1PY 0.01125 -0.01281 0.16954 -0.02619 -0.12733 18 1PZ 0.04764 0.00692 0.02619 0.03139 -0.10565 19 7 C 1S 0.06671 0.14034 0.34211 0.14570 0.01531 20 1PX -0.11652 -0.01987 -0.36900 -0.14306 0.00758 21 1PY -0.24604 -0.25709 -0.43650 -0.34633 0.04110 22 1PZ -0.11261 -0.12869 -0.35908 -0.03236 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-0.00954 0.00247 -0.01700 52 1PX 0.01203 0.00621 -0.00701 0.00204 -0.02672 53 1PY 0.00351 -0.00493 -0.00990 0.00125 0.00798 54 1PZ 0.01003 0.00628 -0.00413 0.00325 0.01139 55 22 H 1S -0.00670 -0.00034 0.00314 -0.00138 -0.01212 56 23 H 1S -0.00462 -0.00343 -0.00171 0.00509 0.04259 11 12 13 14 15 11 1PX 0.79785 12 1PY 0.05726 0.96707 13 1PZ -0.07175 0.05638 1.00731 14 5 H 1S -0.01494 -0.33169 -0.73418 0.86271 15 6 O 1S -0.02930 0.03575 -0.01698 0.01630 1.85963 16 1PX -0.02975 0.03627 -0.00811 -0.03119 0.11450 17 1PY 0.02063 0.06495 0.01054 -0.02319 0.23642 18 1PZ -0.04244 0.04044 -0.02133 0.00568 -0.02665 19 7 C 1S 0.04026 -0.04981 0.01198 0.03714 0.06671 20 1PX 0.01514 0.02038 0.01286 -0.03503 -0.11652 21 1PY 0.05272 -0.03134 0.04633 -0.06831 0.24604 22 1PZ -0.00015 0.03283 0.00261 -0.02855 -0.11261 23 8 H 1S 0.02404 0.00257 0.00578 -0.00776 0.01146 24 9 H 1S 0.06381 -0.01293 0.03784 0.00069 -0.00681 25 10 C 1S 0.00721 -0.00902 -0.00610 0.00766 -0.00432 26 1PX 0.06462 0.03183 -0.06053 0.02723 -0.00408 27 1PY -0.00790 -0.00734 0.00176 -0.00135 -0.00251 28 1PZ -0.00730 0.00882 0.00828 -0.00721 0.00542 29 11 H 1S -0.00231 0.00117 0.00264 0.00643 0.00249 30 12 C 1S -0.00201 -0.01083 -0.00472 0.02198 0.00122 31 1PX -0.00713 -0.02672 -0.00894 0.03521 -0.00793 32 1PY 0.01164 0.02817 -0.00578 -0.01527 -0.01126 33 1PZ 0.00291 0.02387 0.00678 -0.02538 -0.01177 34 13 H 1S -0.00200 0.05773 0.00130 -0.00684 -0.00342 35 14 C 1S 0.00860 -0.00048 -0.00361 0.03440 -0.00047 36 1PX 0.00063 0.00322 0.03169 -0.01206 -0.00363 37 1PY -0.00574 0.00606 0.00840 -0.02237 -0.00074 38 1PZ -0.02455 -0.00592 0.00452 -0.04838 0.00003 39 15 H 1S -0.02998 -0.01141 0.02241 -0.00859 -0.00029 40 16 C 1S -0.29250 -0.13897 0.26495 -0.02370 0.00165 41 1PX -0.32504 -0.21674 0.38030 -0.03359 0.00468 42 1PY -0.19984 -0.00684 0.15958 -0.01522 0.00048 43 1PZ 0.33328 0.15762 -0.19832 0.02212 -0.00138 44 17 H 1S 0.02403 -0.01202 -0.00210 -0.00074 0.00284 45 18 C 1S 0.01341 -0.00391 -0.00954 0.00247 0.01246 46 1PX 0.01203 -0.00621 -0.00701 0.00204 0.02236 47 1PY -0.00351 -0.00493 0.00990 -0.00125 0.00580 48 1PZ 0.01003 -0.00628 -0.00413 0.00325 0.00408 49 19 H 1S -0.00670 0.00034 0.00314 -0.00138 0.00180 50 20 H 1S -0.00462 0.00343 -0.00171 0.00509 -0.00504 51 21 C 1S -0.01302 0.01107 -0.00220 -0.00431 -0.00157 52 1PX -0.02094 0.02639 -0.03497 0.00126 -0.00363 53 1PY 0.00015 -0.00066 -0.00044 0.00215 0.00131 54 1PZ -0.00220 -0.00752 0.00007 -0.00388 -0.00184 55 22 H 1S 0.00369 0.00685 -0.01332 0.01610 0.00127 56 23 H 1S -0.03064 -0.02269 0.03584 0.00103 0.00208 16 17 18 19 20 16 1PX 1.39044 17 1PY -0.01136 1.44180 18 1PZ -0.25871 0.14602 1.79206 19 7 C 1S 0.14034 -0.34211 0.14570 1.12130 20 1PX -0.01987 0.36900 -0.14306 0.09842 0.98370 21 1PY 0.25709 -0.43650 0.34633 0.00000 0.00000 22 1PZ -0.12869 0.35908 -0.03236 0.10088 -0.10765 23 8 H 1S 0.04182 0.02956 -0.09188 0.56509 -0.19216 24 9 H 1S -0.01415 0.04637 0.04686 0.55523 0.77123 25 10 C 1S 0.01103 0.00739 0.00052 -0.00365 -0.00325 26 1PX 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1PX 1.00856 27 1PY 1.00972 28 1PZ 1.02372 29 11 H 1S 0.85460 30 12 C 1S 1.09984 31 1PX 0.96460 32 1PY 1.07683 33 1PZ 0.98123 34 13 H 1S 0.85897 35 14 C 1S 1.11708 36 1PX 1.00856 37 1PY 1.00972 38 1PZ 1.02372 39 15 H 1S 0.85460 40 16 C 1S 1.09984 41 1PX 0.96460 42 1PY 1.07683 43 1PZ 0.98123 44 17 H 1S 0.85897 45 18 C 1S 1.09421 46 1PX 1.05203 47 1PY 1.00223 48 1PZ 1.12268 49 19 H 1S 0.86785 50 20 H 1S 0.85861 51 21 C 1S 1.09421 52 1PX 1.05203 53 1PY 1.00223 54 1PZ 1.12268 55 22 H 1S 0.86785 56 23 H 1S 0.85861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.483923 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899109 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862708 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899109 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862708 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483923 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858974 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.159085 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854599 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.122501 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858974 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271159 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867850 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858614 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.271159 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867850 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858614 Mulliken charges: 1 1 O -0.483923 2 C 0.100891 3 H 0.137292 4 C 0.100891 5 H 0.137292 6 O -0.483923 7 C 0.226708 8 H 0.116079 9 H 0.134257 10 C -0.159085 11 H 0.145401 12 C -0.122501 13 H 0.141026 14 C -0.159085 15 H 0.145401 16 C -0.122501 17 H 0.141026 18 C -0.271159 19 H 0.132150 20 H 0.141386 21 C -0.271159 22 H 0.132150 23 H 0.141386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.483923 2 C 0.238183 4 C 0.238183 6 O -0.483923 7 C 0.477044 10 C -0.013685 12 C 0.018525 14 C -0.013685 16 C 0.018526 18 C 0.002378 21 C 0.002377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2729 Y= 0.0000 Z= -0.0431 Tot= 2.2733 N-N= 3.879876650358D+02 E-N=-6.995775583069D+02 KE=-3.767439673473D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160867 -1.096090 2 O -1.105648 -1.060591 3 O -1.044015 -0.880838 4 O -0.965131 -0.968950 5 O -0.960599 -0.977914 6 O -0.952138 -0.970369 7 O -0.857263 -0.813600 8 O -0.802425 -0.762377 9 O -0.776100 -0.784104 10 O -0.764520 -0.803401 11 O -0.664083 -0.665870 12 O -0.639193 -0.620196 13 O -0.637550 -0.600648 14 O -0.617101 -0.571960 15 O -0.586815 -0.570279 16 O -0.558308 -0.553475 17 O -0.538777 -0.536008 18 O -0.519187 -0.512630 19 O -0.514952 -0.473702 20 O -0.509286 -0.489397 21 O -0.488227 -0.484703 22 O -0.485451 -0.504010 23 O -0.472103 -0.407371 24 O -0.469545 -0.454709 25 O -0.442200 -0.413390 26 O -0.418465 -0.423984 27 O -0.415922 -0.435090 28 O -0.380619 -0.365297 29 O -0.378899 -0.316803 30 O -0.350357 -0.319443 31 V 0.037032 -0.293500 32 V 0.061542 -0.199142 33 V 0.081772 -0.167068 34 V 0.113617 -0.178110 35 V 0.122884 -0.229320 36 V 0.126011 -0.214234 37 V 0.132962 -0.196245 38 V 0.135858 -0.212060 39 V 0.141738 -0.219163 40 V 0.148372 -0.205001 41 V 0.155023 -0.244251 42 V 0.165019 -0.119977 43 V 0.171564 -0.229256 44 V 0.190362 -0.272723 45 V 0.191049 -0.275537 46 V 0.195644 -0.269788 47 V 0.200166 -0.243904 48 V 0.203340 -0.252155 49 V 0.208832 -0.260443 50 V 0.209826 -0.273715 51 V 0.212797 -0.248365 52 V 0.224449 -0.266563 53 V 0.224961 -0.246061 54 V 0.227063 -0.257683 55 V 0.227441 -0.255297 56 V 0.230148 -0.230098 Total kinetic energy from orbitals=-3.767439673473D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000126682 0.000215510 0.000145479 2 6 0.000032229 0.000007525 -0.000035846 3 1 -0.000004029 -0.000003650 -0.000000931 4 6 0.000032505 -0.000007885 -0.000036290 5 1 -0.000004161 0.000003760 -0.000000821 6 8 0.000126492 -0.000215725 0.000145377 7 6 -0.000050264 0.000000240 0.000036161 8 1 0.000056269 -0.000000001 -0.000373580 9 1 -0.000384923 -0.000000021 0.000095209 10 6 0.000015980 0.000007079 -0.000003053 11 1 0.000001777 -0.000000832 -0.000002689 12 6 0.000014468 0.000001579 -0.000009598 13 1 0.000000563 -0.000000577 -0.000000643 14 6 0.000016016 -0.000007189 -0.000003294 15 1 0.000001815 0.000000827 -0.000002511 16 6 0.000013897 -0.000001185 -0.000009697 17 1 0.000000688 0.000000691 -0.000000646 18 6 -0.000000419 0.000001403 0.000022211 19 1 -0.000001045 -0.000000784 0.000004777 20 1 0.000003450 -0.000000745 0.000001659 21 6 -0.000000555 -0.000001445 0.000022211 22 1 -0.000000950 0.000000760 0.000004817 23 1 0.000003516 0.000000667 0.000001697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384923 RMS 0.000083260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396505 RMS 0.000057496 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 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 0.25753 0.27097 0.27424 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=-2.27712232D-06 EMin= 3.63877894D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00121966 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72871 R2 2.72172 -0.00026 0.00000 -0.00079 -0.00079 2.72092 R3 2.09027 0.00000 0.00000 0.00000 0.00000 2.09026 R4 2.94539 -0.00005 0.00000 0.00007 0.00007 2.94547 R5 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72870 R6 2.93529 -0.00002 0.00000 -0.00006 -0.00006 2.93523 R7 2.09027 0.00000 0.00000 0.00000 0.00000 2.09026 R8 2.93529 -0.00002 0.00000 -0.00006 -0.00006 2.93523 R9 2.72172 -0.00026 0.00000 -0.00079 -0.00079 2.72092 R10 2.07816 -0.00038 0.00000 -0.00112 -0.00112 2.07704 R11 2.07663 -0.00040 0.00000 -0.00117 -0.00117 2.07545 R12 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R13 2.86170 -0.00001 0.00000 0.00000 0.00000 2.86170 R14 2.53480 -0.00001 0.00000 0.00003 0.00003 2.53483 R15 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R16 2.93760 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R17 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R18 2.86170 -0.00001 0.00000 0.00000 0.00000 2.86170 R19 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R20 2.93760 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R21 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 R22 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R23 2.92256 0.00002 0.00000 -0.00005 -0.00005 2.92251 R24 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 R25 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 A1 1.90045 -0.00006 0.00000 -0.00033 -0.00033 1.90012 A2 1.99398 -0.00001 0.00000 0.00018 0.00018 1.99416 A3 1.81315 0.00004 0.00000 0.00035 0.00035 1.81350 A4 1.95526 0.00002 0.00000 0.00034 0.00034 1.95560 A5 1.83207 -0.00002 0.00000 -0.00019 -0.00019 1.83189 A6 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91424 A7 1.94960 -0.00004 0.00000 -0.00075 -0.00075 1.94886 A8 1.83207 -0.00002 0.00000 -0.00019 -0.00019 1.83189 A9 1.81315 0.00004 0.00000 0.00035 0.00035 1.81350 A10 1.94960 -0.00004 0.00000 -0.00075 -0.00075 1.94886 A11 1.99397 -0.00001 0.00000 0.00018 0.00018 1.99416 A12 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91425 A13 1.95526 0.00002 0.00000 0.00034 0.00034 1.95560 A14 1.90045 -0.00006 0.00000 -0.00033 -0.00033 1.90012 A15 1.85485 0.00014 0.00000 0.00018 0.00018 1.85504 A16 1.91520 -0.00002 0.00000 0.00003 0.00003 1.91523 A17 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A18 1.91520 -0.00002 0.00000 0.00003 0.00003 1.91523 A19 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A20 2.02526 0.00001 0.00000 0.00008 0.00008 2.02534 A21 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A22 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A23 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A24 1.90148 -0.00002 0.00000 -0.00028 -0.00028 1.90120 A25 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A26 1.85009 0.00002 0.00000 0.00034 0.00034 1.85043 A27 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A28 1.87245 0.00000 0.00000 -0.00003 -0.00003 1.87242 A29 1.94968 0.00001 0.00000 0.00001 0.00001 1.94969 A30 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A31 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A32 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A33 1.90148 -0.00002 0.00000 -0.00028 -0.00028 1.90120 A34 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A35 1.85009 0.00002 0.00000 0.00034 0.00034 1.85043 A36 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A37 1.87245 0.00000 0.00000 -0.00003 -0.00003 1.87242 A38 1.94968 0.00001 0.00000 0.00001 0.00001 1.94969 A39 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A40 1.90657 0.00000 0.00000 -0.00004 -0.00004 1.90653 A41 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A42 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A43 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A44 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A45 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A46 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A47 1.90657 0.00000 0.00000 -0.00004 -0.00004 1.90653 A48 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A49 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A50 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 D1 0.25838 0.00000 0.00000 0.00098 0.00098 0.25937 D2 2.35739 0.00000 0.00000 0.00126 0.00126 2.35865 D3 -1.81489 0.00002 0.00000 0.00149 0.00149 -1.81340 D4 -0.42408 -0.00004 0.00000 -0.00175 -0.00176 -0.42584 D5 1.64554 0.00000 0.00000 -0.00160 -0.00160 1.64394 D6 -2.42316 -0.00003 0.00000 -0.00159 -0.00159 -2.42475 D7 1.97456 0.00003 0.00000 0.00039 0.00039 1.97495 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.21172 -0.00002 0.00000 -0.00060 -0.00060 -2.21232 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.97456 -0.00003 0.00000 -0.00039 -0.00039 -1.97495 D12 2.09691 -0.00005 0.00000 -0.00099 -0.00099 2.09592 D13 -2.09691 0.00005 0.00000 0.00099 0.00099 -2.09592 D14 2.21172 0.00002 0.00000 0.00060 0.00060 2.21232 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.35739 0.00000 0.00000 -0.00126 -0.00126 -2.35865 D17 -0.25838 0.00000 0.00000 -0.00098 -0.00098 -0.25936 D18 1.81489 -0.00002 0.00000 -0.00149 -0.00149 1.81340 D19 -3.11149 0.00001 0.00000 0.00071 0.00071 -3.11078 D20 -0.95295 0.00000 0.00000 0.00050 0.00050 -0.95245 D21 1.16168 0.00002 0.00000 0.00071 0.00071 1.16239 D22 0.93830 0.00000 0.00000 0.00021 0.00021 0.93850 D23 3.09684 -0.00001 0.00000 0.00000 0.00000 3.09683 D24 -1.07172 0.00001 0.00000 0.00021 0.00021 -1.07152 D25 -1.08544 0.00005 0.00000 0.00088 0.00088 -1.08456 D26 1.07309 0.00003 0.00000 0.00067 0.00067 1.07377 D27 -3.09546 0.00005 0.00000 0.00088 0.00088 -3.09458 D28 1.08545 -0.00005 0.00000 -0.00088 -0.00088 1.08456 D29 -1.07309 -0.00003 0.00000 -0.00067 -0.00067 -1.07377 D30 3.09547 -0.00005 0.00000 -0.00088 -0.00088 3.09458 D31 -0.93830 -0.00001 0.00000 -0.00021 -0.00021 -0.93850 D32 -3.09684 0.00001 0.00000 0.00000 0.00000 -3.09683 D33 1.07172 -0.00001 0.00000 -0.00021 -0.00021 1.07152 D34 3.11149 -0.00001 0.00000 -0.00071 -0.00071 3.11078 D35 0.95295 0.00000 0.00000 -0.00050 -0.00050 0.95245 D36 -1.16168 -0.00002 0.00000 -0.00071 -0.00071 -1.16239 D37 0.42408 0.00004 0.00000 0.00176 0.00176 0.42584 D38 -1.64554 0.00000 0.00000 0.00160 0.00160 -1.64394 D39 2.42316 0.00003 0.00000 0.00159 0.00159 2.42475 D40 2.15220 -0.00001 0.00000 -0.00027 -0.00027 2.15193 D41 0.01238 0.00001 0.00000 -0.00005 -0.00005 0.01233 D42 -2.13547 0.00000 0.00000 -0.00004 -0.00004 -2.13550 D43 -0.98926 0.00000 0.00000 -0.00023 -0.00023 -0.98949 D44 -3.12908 0.00001 0.00000 -0.00001 -0.00001 -3.12909 D45 1.00626 0.00001 0.00000 0.00001 0.00001 1.00626 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14145 0.00000 0.00000 0.00005 0.00005 -3.14140 D48 3.14145 0.00000 0.00000 -0.00005 -0.00005 3.14140 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.06413 -0.00001 0.00000 -0.00024 -0.00024 -1.06438 D51 -3.09531 -0.00002 0.00000 -0.00023 -0.00023 -3.09554 D52 1.07427 -0.00002 0.00000 -0.00019 -0.00019 1.07408 D53 -3.09386 0.00000 0.00000 -0.00007 -0.00007 -3.09393 D54 1.15815 0.00000 0.00000 -0.00006 -0.00006 1.15810 D55 -0.95545 0.00000 0.00000 -0.00002 -0.00002 -0.95547 D56 1.03599 0.00000 0.00000 -0.00004 -0.00004 1.03595 D57 -0.99518 0.00000 0.00000 -0.00003 -0.00003 -0.99521 D58 -3.10879 0.00000 0.00000 0.00001 0.00001 -3.10878 D59 0.98926 0.00000 0.00000 0.00023 0.00023 0.98949 D60 3.12908 -0.00001 0.00000 0.00001 0.00001 3.12909 D61 -1.00626 -0.00001 0.00000 -0.00001 -0.00001 -1.00626 D62 -2.15220 0.00001 0.00000 0.00027 0.00027 -2.15193 D63 -0.01238 -0.00001 0.00000 0.00005 0.00005 -0.01233 D64 2.13547 0.00000 0.00000 0.00004 0.00004 2.13550 D65 -1.07427 0.00002 0.00000 0.00019 0.00019 -1.07408 D66 1.06414 0.00001 0.00000 0.00024 0.00024 1.06438 D67 3.09531 0.00002 0.00000 0.00023 0.00023 3.09554 D68 0.95545 0.00000 0.00000 0.00002 0.00002 0.95547 D69 3.09386 0.00000 0.00000 0.00007 0.00007 3.09393 D70 -1.15815 0.00000 0.00000 0.00006 0.00006 -1.15810 D71 3.10879 0.00000 0.00000 -0.00001 -0.00001 3.10878 D72 -1.03599 0.00000 0.00000 0.00004 0.00004 -1.03595 D73 0.99518 0.00000 0.00000 0.00003 0.00003 0.99521 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.13348 0.00000 0.00000 -0.00005 -0.00005 -2.13353 D76 2.10277 0.00000 0.00000 -0.00006 -0.00006 2.10271 D77 2.13348 0.00000 0.00000 0.00005 0.00005 2.13353 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.04693 0.00000 0.00000 0.00000 0.00000 -2.04694 D80 -2.10277 0.00000 0.00000 0.00006 0.00006 -2.10271 D81 2.04693 0.00000 0.00000 0.00000 0.00000 2.04694 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.008176 0.001800 NO RMS Displacement 0.001220 0.001200 NO Predicted change in Energy=-1.138443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.683023 -1.152115 -0.277197 2 6 0 0.390800 0.779396 -0.802440 3 1 0 0.372679 1.233916 -1.810698 4 6 0 0.390737 -0.779278 -0.802586 5 1 0 0.372579 -1.233607 -1.810929 6 8 0 1.683116 1.152032 -0.276981 7 6 0 2.283105 -0.000124 0.344081 8 1 0 2.059612 -0.000215 1.420240 9 1 0 3.347306 -0.000141 0.072600 10 6 0 -0.647902 0.670575 1.465005 11 1 0 -0.573794 1.309387 2.330400 12 6 0 -0.765016 1.302397 0.093754 13 1 0 -0.748203 2.408455 0.139601 14 6 0 -0.647956 -0.670797 1.464880 15 1 0 -0.573899 -1.309776 2.330155 16 6 0 -0.765120 -1.302353 0.093511 17 1 0 -0.748397 -2.408421 0.139151 18 6 0 -2.078397 0.773397 -0.547799 19 1 0 -2.189863 1.165632 -1.572381 20 1 0 -2.942435 1.155973 0.023935 21 6 0 -2.078459 -0.773128 -0.547943 22 1 0 -2.189957 -1.165163 -1.572598 23 1 0 -2.942528 -1.155742 0.023720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.382532 0.000000 3 H 3.124384 1.106120 0.000000 4 C 1.443969 1.558674 2.251570 0.000000 5 H 2.018970 2.251570 2.467523 1.106120 0.000000 6 O 2.304147 1.443968 2.018970 2.382532 3.124384 7 C 1.439850 2.345844 3.132995 2.345844 3.132995 8 H 2.085662 2.886700 3.848089 2.886700 3.848089 9 H 2.054079 3.180300 3.730700 3.180300 3.730700 10 C 3.433756 2.496408 3.476949 2.884929 3.924161 11 H 4.236954 3.320545 4.248553 3.886957 4.951065 12 C 3.486421 1.553256 2.219454 2.544122 3.369460 13 H 4.331541 2.199682 2.537634 3.513764 4.280811 14 C 2.949570 2.884929 3.924161 2.496408 3.476949 15 H 3.452078 3.886957 4.951065 3.320545 4.248553 16 C 2.480605 2.544122 3.369460 1.553255 2.219454 17 H 2.768294 3.513764 4.280811 2.199682 2.537634 18 C 4.234277 2.482299 2.795490 2.927855 3.410403 19 H 4.695604 2.720626 2.574505 3.321860 3.518432 20 H 5.178110 3.454730 3.789714 3.941874 4.479525 21 C 3.790209 2.927855 3.410403 2.482299 2.795490 22 H 4.083896 3.321860 3.518433 2.720626 2.574505 23 H 4.635330 3.941874 4.479525 3.454730 3.789714 6 7 8 9 10 6 O 0.000000 7 C 1.439851 0.000000 8 H 2.085662 1.099122 0.000000 9 H 2.054079 1.098283 1.863945 0.000000 10 C 2.949570 3.208912 2.789731 4.283730 0.000000 11 H 3.452078 3.717816 3.078681 4.710366 1.078184 12 C 2.480605 3.324194 3.381551 4.313728 1.514346 13 H 2.768294 3.877099 3.914787 4.751739 2.187917 14 C 3.433756 3.208912 2.789731 4.283730 1.341372 15 H 4.236954 3.717816 3.078681 4.710366 2.162349 16 C 3.486421 3.324194 3.381551 4.313727 2.405656 17 H 4.331540 3.877099 3.914787 4.751739 3.353834 18 C 3.790209 4.518460 4.647017 5.515570 2.471491 19 H 4.083896 5.003924 5.326633 5.892812 3.442156 20 H 4.635330 5.361467 5.320425 6.395297 2.752667 21 C 4.234277 4.518460 4.647017 5.515570 2.860547 22 H 4.695605 5.003924 5.326633 5.892812 3.869742 23 H 5.178110 5.361467 5.320425 6.395297 3.267728 11 12 13 14 15 11 H 0.000000 12 C 2.244816 0.000000 13 H 2.457228 1.107135 0.000000 14 C 2.162349 2.405656 3.353834 0.000000 15 H 2.619163 3.444047 4.319045 1.078183 0.000000 16 C 3.444047 2.604750 3.711132 1.514346 2.244816 17 H 4.319045 3.711132 4.816876 2.187917 2.457228 18 C 3.291678 1.554477 2.217058 2.860548 3.858204 19 H 4.226587 2.196565 2.560053 3.869742 4.895791 20 H 3.309649 2.183454 2.529178 3.267728 4.124141 21 C 3.858204 2.538643 3.516357 2.471491 3.291677 22 H 4.895791 3.300915 4.216755 3.442156 4.226587 23 H 4.124140 3.284647 4.187121 2.752667 3.309649 16 17 18 19 20 16 C 0.000000 17 H 1.107135 0.000000 18 C 2.538644 3.516357 0.000000 19 H 3.300914 4.216754 1.102743 0.000000 20 H 3.284648 4.187121 1.104449 1.764846 0.000000 21 C 1.554477 2.217058 1.546525 2.195603 2.189733 22 H 2.196565 2.560053 2.195603 2.330795 2.915959 23 H 2.183454 2.529178 2.189733 2.915959 2.311715 21 22 23 21 C 0.000000 22 H 1.102743 0.000000 23 H 1.104449 1.764846 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 8 0 1.722450 -1.152074 -0.283283 2 6 0 0.427689 0.779337 -0.802616 3 1 0 0.404802 1.233762 -1.810820 4 6 0 0.427689 -0.779337 -0.802616 5 1 0 0.404802 -1.233762 -1.810820 6 8 0 1.722450 1.152074 -0.283283 7 6 0 2.325404 0.000000 0.335055 8 1 0 2.106981 0.000000 1.412255 9 1 0 3.388315 0.000000 0.058566 10 6 0 -0.600320 0.670686 1.469706 11 1 0 -0.522163 1.309581 2.334682 12 6 0 -0.723915 1.302375 0.098962 13 1 0 -0.706931 2.408438 0.144627 14 6 0 -0.600320 -0.670686 1.469706 15 1 0 -0.522163 -1.309581 2.334682 16 6 0 -0.723914 -1.302375 0.098963 17 1 0 -0.706932 -2.408438 0.144627 18 6 0 -2.040280 0.773262 -0.536350 19 1 0 -2.156586 1.165397 -1.560432 20 1 0 -2.901633 1.155857 0.039411 21 6 0 -2.040280 -0.773263 -0.536349 22 1 0 -2.156586 -1.165398 -1.560431 23 1 0 -2.901633 -1.155858 0.039411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270247 1.1691482 1.0616810 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0297133376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2_Endo_FinalProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000183 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057263345 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000044476 -0.000049954 -0.000032880 2 6 -0.000055828 0.000036632 -0.000060724 3 1 0.000000028 -0.000012991 0.000023577 4 6 -0.000055636 -0.000036656 -0.000060863 5 1 0.000000042 0.000013023 0.000023680 6 8 0.000044598 0.000049866 -0.000032787 7 6 0.000121433 0.000000114 0.000092563 8 1 0.000033239 -0.000000014 -0.000032387 9 1 -0.000028938 -0.000000012 0.000038034 10 6 -0.000019988 -0.000006012 0.000024991 11 1 -0.000001008 -0.000000578 0.000000001 12 6 -0.000031025 0.000005561 -0.000013384 13 1 -0.000001713 0.000002391 -0.000003058 14 6 -0.000020035 0.000005961 0.000024890 15 1 -0.000000990 0.000000585 0.000000054 16 6 -0.000031137 -0.000005488 -0.000013306 17 1 -0.000001674 -0.000002443 -0.000003039 18 6 0.000003045 0.000011395 0.000010336 19 1 0.000002455 -0.000000408 0.000000850 20 1 -0.000003407 0.000001796 0.000001142 21 6 0.000003018 -0.000011394 0.000010339 22 1 0.000002449 0.000000412 0.000000834 23 1 -0.000003405 -0.000001788 0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121433 RMS 0.000029890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104563 RMS 0.000020060 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.82D-07 DEPred=-1.14D-06 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 6.52D-03 DXNew= 5.0454D-01 1.9570D-02 Trust test= 8.63D-01 RLast= 6.52D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00364 0.00621 0.01208 0.01302 0.01623 Eigenvalues --- 0.01902 0.01919 0.02757 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04537 0.04905 0.04909 Eigenvalues --- 0.04916 0.05057 0.05624 0.06869 0.07316 Eigenvalues --- 0.07634 0.07795 0.07843 0.07857 0.08442 Eigenvalues --- 0.08526 0.08797 0.09469 0.10125 0.10227 Eigenvalues --- 0.11379 0.11858 0.12277 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.21388 0.23584 0.24175 Eigenvalues --- 0.25529 0.25731 0.26969 0.27401 0.28075 Eigenvalues --- 0.29267 0.30715 0.32905 0.32906 0.33014 Eigenvalues --- 0.33131 0.33195 0.33201 0.33380 0.33380 Eigenvalues --- 0.33758 0.35834 0.36214 0.36214 0.36369 Eigenvalues --- 0.38970 0.45381 0.51001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.08583885D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87837 0.12163 Iteration 1 RMS(Cart)= 0.00022193 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72871 0.00010 0.00001 0.00021 0.00022 2.72893 R2 2.72092 0.00008 0.00010 0.00004 0.00014 2.72106 R3 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R4 2.94547 0.00003 -0.00001 0.00008 0.00008 2.94554 R5 2.72870 0.00010 0.00001 0.00021 0.00022 2.72893 R6 2.93523 0.00005 0.00001 0.00015 0.00015 2.93538 R7 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R8 2.93523 0.00005 0.00001 0.00015 0.00016 2.93538 R9 2.72092 0.00008 0.00010 0.00004 0.00014 2.72106 R10 2.07704 -0.00004 0.00014 -0.00032 -0.00018 2.07686 R11 2.07545 -0.00004 0.00014 -0.00032 -0.00018 2.07527 R12 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R13 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R14 2.53483 0.00001 0.00000 0.00001 0.00000 2.53483 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93754 -0.00001 0.00001 -0.00003 -0.00002 2.93751 R17 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R18 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R19 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R20 2.93754 -0.00001 0.00001 -0.00003 -0.00002 2.93751 R21 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R22 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R23 2.92251 0.00001 0.00001 0.00004 0.00004 2.92255 R24 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R25 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 A1 1.90012 0.00004 0.00004 0.00006 0.00010 1.90022 A2 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A3 1.81350 -0.00001 -0.00004 0.00000 -0.00004 1.81346 A4 1.95560 -0.00001 -0.00004 -0.00001 -0.00005 1.95555 A5 1.83189 -0.00001 0.00002 -0.00006 -0.00004 1.83185 A6 1.91424 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A7 1.94886 0.00003 0.00009 0.00014 0.00023 1.94909 A8 1.83189 -0.00001 0.00002 -0.00006 -0.00004 1.83185 A9 1.81350 -0.00001 -0.00004 0.00000 -0.00004 1.81346 A10 1.94886 0.00003 0.00009 0.00014 0.00023 1.94909 A11 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A12 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A13 1.95560 -0.00001 -0.00004 -0.00001 -0.00005 1.95555 A14 1.90012 0.00004 0.00004 0.00006 0.00010 1.90022 A15 1.85504 -0.00005 -0.00002 -0.00012 -0.00015 1.85489 A16 1.91523 0.00002 0.00000 0.00007 0.00007 1.91530 A17 1.87252 0.00002 0.00002 0.00009 0.00011 1.87262 A18 1.91523 0.00002 0.00000 0.00007 0.00007 1.91530 A19 1.87252 0.00002 0.00002 0.00009 0.00011 1.87262 A20 2.02534 -0.00003 -0.00001 -0.00019 -0.00020 2.02513 A21 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A22 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A23 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A24 1.90120 0.00002 0.00003 0.00011 0.00014 1.90134 A25 1.92728 -0.00001 0.00000 -0.00002 -0.00001 1.92726 A26 1.85043 0.00000 -0.00004 0.00005 0.00001 1.85044 A27 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A28 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87231 A29 1.94969 0.00000 0.00000 -0.00003 -0.00003 1.94966 A30 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A31 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A32 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A33 1.90120 0.00002 0.00003 0.00011 0.00014 1.90134 A34 1.92728 -0.00001 0.00000 -0.00002 -0.00002 1.92726 A35 1.85043 0.00000 -0.00004 0.00005 0.00001 1.85044 A36 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A37 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87231 A38 1.94969 0.00000 0.00000 -0.00003 -0.00003 1.94966 A39 1.92604 0.00000 0.00000 -0.00002 -0.00002 1.92602 A40 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A41 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A42 1.85322 0.00000 0.00000 0.00001 0.00000 1.85323 A43 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A44 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A45 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A46 1.92604 0.00000 0.00000 -0.00002 -0.00002 1.92602 A47 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A48 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A49 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A50 1.85322 0.00000 0.00000 0.00001 0.00000 1.85323 D1 0.25937 0.00000 -0.00012 0.00016 0.00004 0.25940 D2 2.35865 0.00000 -0.00015 0.00009 -0.00007 2.35858 D3 -1.81340 0.00000 -0.00018 0.00015 -0.00003 -1.81343 D4 -0.42584 0.00001 0.00021 -0.00024 -0.00002 -0.42586 D5 1.64394 0.00000 0.00019 -0.00018 0.00001 1.64395 D6 -2.42475 0.00000 0.00019 -0.00032 -0.00013 -2.42487 D7 1.97495 -0.00002 -0.00005 -0.00005 -0.00010 1.97485 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.21232 0.00001 0.00007 0.00006 0.00014 -2.21218 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.97495 0.00002 0.00005 0.00005 0.00010 -1.97485 D12 2.09592 0.00003 0.00012 0.00012 0.00024 2.09615 D13 -2.09592 -0.00003 -0.00012 -0.00011 -0.00024 -2.09615 D14 2.21232 -0.00001 -0.00007 -0.00006 -0.00014 2.21218 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.35865 0.00000 0.00015 -0.00009 0.00007 -2.35858 D17 -0.25936 0.00000 0.00012 -0.00016 -0.00004 -0.25940 D18 1.81340 0.00000 0.00018 -0.00015 0.00003 1.81343 D19 -3.11078 -0.00001 -0.00009 -0.00013 -0.00021 -3.11099 D20 -0.95245 0.00000 -0.00006 -0.00005 -0.00011 -0.95256 D21 1.16239 0.00000 -0.00009 -0.00006 -0.00015 1.16224 D22 0.93850 -0.00001 -0.00003 -0.00005 -0.00007 0.93843 D23 3.09683 0.00000 0.00000 0.00003 0.00003 3.09687 D24 -1.07152 0.00000 -0.00003 0.00002 -0.00001 -1.07153 D25 -1.08456 -0.00001 -0.00011 -0.00003 -0.00014 -1.08471 D26 1.07377 0.00000 -0.00008 0.00004 -0.00004 1.07373 D27 -3.09458 0.00000 -0.00011 0.00003 -0.00008 -3.09466 D28 1.08456 0.00001 0.00011 0.00003 0.00014 1.08471 D29 -1.07377 0.00000 0.00008 -0.00004 0.00004 -1.07373 D30 3.09458 0.00000 0.00011 -0.00003 0.00008 3.09466 D31 -0.93850 0.00001 0.00003 0.00005 0.00007 -0.93843 D32 -3.09683 0.00000 0.00000 -0.00003 -0.00003 -3.09687 D33 1.07152 0.00000 0.00002 -0.00002 0.00001 1.07153 D34 3.11078 0.00001 0.00009 0.00012 0.00021 3.11099 D35 0.95245 0.00000 0.00006 0.00005 0.00011 0.95256 D36 -1.16239 0.00000 0.00009 0.00006 0.00015 -1.16224 D37 0.42584 -0.00001 -0.00021 0.00024 0.00002 0.42586 D38 -1.64394 0.00000 -0.00019 0.00018 -0.00001 -1.64395 D39 2.42475 0.00000 -0.00019 0.00032 0.00013 2.42487 D40 2.15193 0.00000 0.00003 0.00005 0.00008 2.15201 D41 0.01233 0.00000 0.00001 -0.00002 -0.00001 0.01232 D42 -2.13550 0.00001 0.00000 0.00009 0.00010 -2.13540 D43 -0.98949 0.00000 0.00003 0.00004 0.00007 -0.98942 D44 -3.12909 0.00000 0.00000 -0.00002 -0.00002 -3.12911 D45 1.00626 0.00001 0.00000 0.00009 0.00009 1.00635 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14140 0.00000 -0.00001 -0.00001 -0.00001 -3.14141 D48 3.14140 0.00000 0.00001 0.00001 0.00001 3.14141 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.06438 0.00001 0.00003 0.00002 0.00005 -1.06432 D51 -3.09554 0.00001 0.00003 0.00002 0.00005 -3.09548 D52 1.07408 0.00001 0.00002 0.00000 0.00003 1.07411 D53 -3.09393 -0.00001 0.00001 -0.00007 -0.00006 -3.09399 D54 1.15810 -0.00001 0.00001 -0.00006 -0.00006 1.15804 D55 -0.95547 -0.00001 0.00000 -0.00009 -0.00008 -0.95556 D56 1.03595 0.00000 0.00001 0.00002 0.00002 1.03597 D57 -0.99521 0.00000 0.00000 0.00002 0.00002 -0.99519 D58 -3.10878 0.00000 0.00000 0.00000 0.00000 -3.10879 D59 0.98949 0.00000 -0.00003 -0.00004 -0.00007 0.98942 D60 3.12909 0.00000 0.00000 0.00002 0.00002 3.12911 D61 -1.00626 -0.00001 0.00000 -0.00009 -0.00009 -1.00635 D62 -2.15193 0.00000 -0.00003 -0.00005 -0.00008 -2.15201 D63 -0.01233 0.00000 -0.00001 0.00002 0.00001 -0.01232 D64 2.13550 -0.00001 0.00000 -0.00009 -0.00010 2.13540 D65 -1.07408 -0.00001 -0.00002 0.00000 -0.00003 -1.07411 D66 1.06438 -0.00001 -0.00003 -0.00002 -0.00005 1.06432 D67 3.09554 -0.00001 -0.00003 -0.00003 -0.00005 3.09548 D68 0.95547 0.00001 0.00000 0.00009 0.00008 0.95556 D69 3.09393 0.00001 -0.00001 0.00007 0.00006 3.09399 D70 -1.15810 0.00001 -0.00001 0.00006 0.00006 -1.15804 D71 3.10878 0.00000 0.00000 0.00000 0.00000 3.10879 D72 -1.03595 0.00000 0.00000 -0.00002 -0.00002 -1.03597 D73 0.99521 0.00000 0.00000 -0.00002 -0.00002 0.99519 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.13353 0.00000 0.00001 0.00003 0.00004 -2.13350 D76 2.10271 0.00000 0.00001 0.00002 0.00003 2.10274 D77 2.13353 0.00000 -0.00001 -0.00003 -0.00004 2.13350 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.04694 0.00000 0.00000 -0.00001 -0.00001 -2.04695 D80 -2.10271 0.00000 -0.00001 -0.00002 -0.00003 -2.10274 D81 2.04694 0.00000 0.00000 0.00001 0.00001 2.04695 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001454 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.009181D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.444 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.4399 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.1061 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5587 -DE/DX = 0.0 ! ! R5 R(2,6) 1.444 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.5533 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.1061 -DE/DX = 0.0 ! ! R8 R(4,16) 1.5533 -DE/DX = 0.0001 ! ! R9 R(6,7) 1.4399 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0983 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0782 -DE/DX = 0.0 ! ! R13 R(10,12) 1.5143 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3414 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1071 -DE/DX = 0.0 ! ! R16 R(12,18) 1.5545 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0782 -DE/DX = 0.0 ! ! R18 R(14,16) 1.5143 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1071 -DE/DX = 0.0 ! ! R20 R(16,21) 1.5545 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1027 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1044 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5465 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1027 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1044 -DE/DX = 0.0 ! ! A1 A(4,1,7) 108.8688 -DE/DX = 0.0 ! ! A2 A(3,2,4) 114.2568 -DE/DX = 0.0 ! ! A3 A(3,2,6) 103.9057 -DE/DX = 0.0 ! ! A4 A(3,2,12) 112.0478 -DE/DX = 0.0 ! ! A5 A(4,2,6) 104.9593 -DE/DX = 0.0 ! ! A6 A(4,2,12) 109.6782 -DE/DX = 0.0 ! ! A7 A(6,2,12) 111.6612 -DE/DX = 0.0 ! ! A8 A(1,4,2) 104.9593 -DE/DX = 0.0 ! ! A9 A(1,4,5) 103.9057 -DE/DX = 0.0 ! ! A10 A(1,4,16) 111.6612 -DE/DX = 0.0 ! ! A11 A(2,4,5) 114.2568 -DE/DX = 0.0 ! ! A12 A(2,4,16) 109.6782 -DE/DX = 0.0 ! ! A13 A(5,4,16) 112.0478 -DE/DX = 0.0 ! ! A14 A(2,6,7) 108.8688 -DE/DX = 0.0 ! ! A15 A(1,7,6) 106.2859 -DE/DX = -0.0001 ! ! A16 A(1,7,8) 109.7345 -DE/DX = 0.0 ! ! A17 A(1,7,9) 107.2873 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.7345 -DE/DX = 0.0 ! ! A19 A(6,7,9) 107.2873 -DE/DX = 0.0 ! ! A20 A(8,7,9) 116.0433 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.0068 -DE/DX = 0.0 ! ! A22 A(11,10,14) 126.3393 -DE/DX = 0.0 ! ! A23 A(12,10,14) 114.6539 -DE/DX = 0.0 ! ! A24 A(2,12,10) 108.9308 -DE/DX = 0.0 ! ! A25 A(2,12,13) 110.4248 -DE/DX = 0.0 ! ! A26 A(2,12,18) 106.0216 -DE/DX = 0.0 ! ! A27 A(10,12,13) 112.2189 -DE/DX = 0.0 ! ! A28 A(10,12,18) 107.2818 -DE/DX = 0.0 ! ! A29 A(13,12,18) 111.7093 -DE/DX = 0.0 ! ! A30 A(10,14,15) 126.3393 -DE/DX = 0.0 ! ! A31 A(10,14,16) 114.6539 -DE/DX = 0.0 ! ! A32 A(15,14,16) 119.0067 -DE/DX = 0.0 ! ! A33 A(4,16,14) 108.9308 -DE/DX = 0.0 ! ! A34 A(4,16,17) 110.4248 -DE/DX = 0.0 ! ! A35 A(4,16,21) 106.0216 -DE/DX = 0.0 ! ! A36 A(14,16,17) 112.2189 -DE/DX = 0.0 ! ! A37 A(14,16,21) 107.2818 -DE/DX = 0.0 ! ! A38 A(17,16,21) 111.7092 -DE/DX = 0.0 ! ! A39 A(12,18,19) 110.354 -DE/DX = 0.0 ! ! A40 A(12,18,20) 109.2361 -DE/DX = 0.0 ! ! A41 A(12,18,21) 109.9 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.1817 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.8302 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.2681 -DE/DX = 0.0 ! ! A45 A(16,21,18) 109.9 -DE/DX = 0.0 ! ! A46 A(16,21,22) 110.354 -DE/DX = 0.0 ! ! A47 A(16,21,23) 109.2361 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.8302 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.2681 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.1817 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 14.8605 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 135.1407 -DE/DX = 0.0 ! ! D3 D(7,1,4,16) -103.9001 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -24.3986 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 94.1909 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -138.9278 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 113.1563 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,4,16) -126.7566 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,4,5) -113.1563 -DE/DX = 0.0 ! ! D12 D(6,2,4,16) 120.0871 -DE/DX = 0.0 ! ! D13 D(12,2,4,1) -120.0871 -DE/DX = 0.0 ! ! D14 D(12,2,4,5) 126.7566 -DE/DX = 0.0 ! ! D15 D(12,2,4,16) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -135.1407 -DE/DX = 0.0 ! ! D17 D(4,2,6,7) -14.8605 -DE/DX = 0.0 ! ! D18 D(12,2,6,7) 103.9001 -DE/DX = 0.0 ! ! D19 D(3,2,12,10) -178.2345 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -54.5713 -DE/DX = 0.0 ! ! D21 D(3,2,12,18) 66.5998 -DE/DX = 0.0 ! ! D22 D(4,2,12,10) 53.7723 -DE/DX = 0.0 ! ! D23 D(4,2,12,13) 177.4354 -DE/DX = 0.0 ! ! D24 D(4,2,12,18) -61.3934 -DE/DX = 0.0 ! ! D25 D(6,2,12,10) -62.1409 -DE/DX = 0.0 ! ! D26 D(6,2,12,13) 61.5222 -DE/DX = 0.0 ! ! D27 D(6,2,12,18) -177.3066 -DE/DX = 0.0 ! ! D28 D(1,4,16,14) 62.141 -DE/DX = 0.0 ! ! D29 D(1,4,16,17) -61.5222 -DE/DX = 0.0 ! ! D30 D(1,4,16,21) 177.3067 -DE/DX = 0.0 ! ! D31 D(2,4,16,14) -53.7722 -DE/DX = 0.0 ! ! D32 D(2,4,16,17) -177.4354 -DE/DX = 0.0 ! ! D33 D(2,4,16,21) 61.3935 -DE/DX = 0.0 ! ! D34 D(5,4,16,14) 178.2345 -DE/DX = 0.0 ! ! D35 D(5,4,16,17) 54.5713 -DE/DX = 0.0 ! ! D36 D(5,4,16,21) -66.5998 -DE/DX = 0.0 ! ! D37 D(2,6,7,1) 24.3986 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) -94.191 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) 138.9278 -DE/DX = 0.0 ! ! D40 D(11,10,12,2) 123.2963 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) 0.7064 -DE/DX = 0.0 ! ! D42 D(11,10,12,18) -122.3553 -DE/DX = 0.0 ! ! D43 D(14,10,12,2) -56.6937 -DE/DX = 0.0 ! ! D44 D(14,10,12,13) -179.2837 -DE/DX = 0.0 ! ! D45 D(14,10,12,18) 57.6547 -DE/DX = 0.0 ! ! D46 D(11,10,14,15) 0.0 -DE/DX = 0.0 ! ! D47 D(11,10,14,16) -179.9892 -DE/DX = 0.0 ! ! D48 D(12,10,14,15) 179.9892 -DE/DX = 0.0 ! ! D49 D(12,10,14,16) 0.0 -DE/DX = 0.0 ! ! D50 D(2,12,18,19) -60.9843 -DE/DX = 0.0 ! ! D51 D(2,12,18,20) -177.3612 -DE/DX = 0.0 ! ! D52 D(2,12,18,21) 61.5403 -DE/DX = 0.0 ! ! D53 D(10,12,18,19) -177.2691 -DE/DX = 0.0 ! ! D54 D(10,12,18,20) 66.354 -DE/DX = 0.0 ! ! D55 D(10,12,18,21) -54.7445 -DE/DX = 0.0 ! ! D56 D(13,12,18,19) 59.3553 -DE/DX = 0.0 ! ! D57 D(13,12,18,20) -57.0215 -DE/DX = 0.0 ! ! D58 D(13,12,18,21) -178.1201 -DE/DX = 0.0 ! ! D59 D(10,14,16,4) 56.6937 -DE/DX = 0.0 ! ! D60 D(10,14,16,17) 179.2837 -DE/DX = 0.0 ! ! D61 D(10,14,16,21) -57.6547 -DE/DX = 0.0 ! ! D62 D(15,14,16,4) -123.2964 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) -0.7064 -DE/DX = 0.0 ! ! D64 D(15,14,16,21) 122.3553 -DE/DX = 0.0 ! ! D65 D(4,16,21,18) -61.5402 -DE/DX = 0.0 ! ! D66 D(4,16,21,22) 60.9844 -DE/DX = 0.0 ! ! D67 D(4,16,21,23) 177.3612 -DE/DX = 0.0 ! ! D68 D(14,16,21,18) 54.7445 -DE/DX = 0.0 ! ! D69 D(14,16,21,22) 177.2691 -DE/DX = 0.0 ! ! D70 D(14,16,21,23) -66.354 -DE/DX = 0.0 ! ! D71 D(17,16,21,18) 178.1201 -DE/DX = 0.0 ! ! D72 D(17,16,21,22) -59.3553 -DE/DX = 0.0 ! ! D73 D(17,16,21,23) 57.0215 -DE/DX = 0.0 ! ! D74 D(12,18,21,16) 0.0 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) -122.2425 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) 120.4766 -DE/DX = 0.0 ! ! D77 D(19,18,21,16) 122.2425 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -117.2809 -DE/DX = 0.0 ! ! D80 D(20,18,21,16) -120.4766 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 117.2809 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.683023 -1.152115 -0.277197 2 6 0 0.390800 0.779396 -0.802440 3 1 0 0.372679 1.233916 -1.810698 4 6 0 0.390737 -0.779278 -0.802586 5 1 0 0.372579 -1.233607 -1.810929 6 8 0 1.683116 1.152032 -0.276981 7 6 0 2.283105 -0.000124 0.344081 8 1 0 2.059612 -0.000215 1.420240 9 1 0 3.347306 -0.000141 0.072600 10 6 0 -0.647902 0.670575 1.465005 11 1 0 -0.573794 1.309387 2.330400 12 6 0 -0.765016 1.302397 0.093754 13 1 0 -0.748203 2.408455 0.139601 14 6 0 -0.647956 -0.670797 1.464880 15 1 0 -0.573899 -1.309776 2.330155 16 6 0 -0.765120 -1.302353 0.093511 17 1 0 -0.748397 -2.408421 0.139151 18 6 0 -2.078397 0.773397 -0.547799 19 1 0 -2.189863 1.165632 -1.572381 20 1 0 -2.942435 1.155973 0.023935 21 6 0 -2.078459 -0.773128 -0.547943 22 1 0 -2.189957 -1.165163 -1.572598 23 1 0 -2.942528 -1.155742 0.023720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.382532 0.000000 3 H 3.124384 1.106120 0.000000 4 C 1.443969 1.558674 2.251570 0.000000 5 H 2.018970 2.251570 2.467523 1.106120 0.000000 6 O 2.304147 1.443968 2.018970 2.382532 3.124384 7 C 1.439850 2.345844 3.132995 2.345844 3.132995 8 H 2.085662 2.886700 3.848089 2.886700 3.848089 9 H 2.054079 3.180300 3.730700 3.180300 3.730700 10 C 3.433756 2.496408 3.476949 2.884929 3.924161 11 H 4.236954 3.320545 4.248553 3.886957 4.951065 12 C 3.486421 1.553256 2.219454 2.544122 3.369460 13 H 4.331541 2.199682 2.537634 3.513764 4.280811 14 C 2.949570 2.884929 3.924161 2.496408 3.476949 15 H 3.452078 3.886957 4.951065 3.320545 4.248553 16 C 2.480605 2.544122 3.369460 1.553255 2.219454 17 H 2.768294 3.513764 4.280811 2.199682 2.537634 18 C 4.234277 2.482299 2.795490 2.927855 3.410403 19 H 4.695604 2.720626 2.574505 3.321860 3.518432 20 H 5.178110 3.454730 3.789714 3.941874 4.479525 21 C 3.790209 2.927855 3.410403 2.482299 2.795490 22 H 4.083896 3.321860 3.518433 2.720626 2.574505 23 H 4.635330 3.941874 4.479525 3.454730 3.789714 6 7 8 9 10 6 O 0.000000 7 C 1.439851 0.000000 8 H 2.085662 1.099122 0.000000 9 H 2.054079 1.098283 1.863945 0.000000 10 C 2.949570 3.208912 2.789731 4.283730 0.000000 11 H 3.452078 3.717816 3.078681 4.710366 1.078184 12 C 2.480605 3.324194 3.381551 4.313728 1.514346 13 H 2.768294 3.877099 3.914787 4.751739 2.187917 14 C 3.433756 3.208912 2.789731 4.283730 1.341372 15 H 4.236954 3.717816 3.078681 4.710366 2.162349 16 C 3.486421 3.324194 3.381551 4.313727 2.405656 17 H 4.331540 3.877099 3.914787 4.751739 3.353834 18 C 3.790209 4.518460 4.647017 5.515570 2.471491 19 H 4.083896 5.003924 5.326633 5.892812 3.442156 20 H 4.635330 5.361467 5.320425 6.395297 2.752667 21 C 4.234277 4.518460 4.647017 5.515570 2.860547 22 H 4.695605 5.003924 5.326633 5.892812 3.869742 23 H 5.178110 5.361467 5.320425 6.395297 3.267728 11 12 13 14 15 11 H 0.000000 12 C 2.244816 0.000000 13 H 2.457228 1.107135 0.000000 14 C 2.162349 2.405656 3.353834 0.000000 15 H 2.619163 3.444047 4.319045 1.078183 0.000000 16 C 3.444047 2.604750 3.711132 1.514346 2.244816 17 H 4.319045 3.711132 4.816876 2.187917 2.457228 18 C 3.291678 1.554477 2.217058 2.860548 3.858204 19 H 4.226587 2.196565 2.560053 3.869742 4.895791 20 H 3.309649 2.183454 2.529178 3.267728 4.124141 21 C 3.858204 2.538643 3.516357 2.471491 3.291677 22 H 4.895791 3.300915 4.216755 3.442156 4.226587 23 H 4.124140 3.284647 4.187121 2.752667 3.309649 16 17 18 19 20 16 C 0.000000 17 H 1.107135 0.000000 18 C 2.538644 3.516357 0.000000 19 H 3.300914 4.216754 1.102743 0.000000 20 H 3.284648 4.187121 1.104449 1.764846 0.000000 21 C 1.554477 2.217058 1.546525 2.195603 2.189733 22 H 2.196565 2.560053 2.195603 2.330795 2.915959 23 H 2.183454 2.529178 2.189733 2.915959 2.311715 21 22 23 21 C 0.000000 22 H 1.102743 0.000000 23 H 1.104449 1.764846 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 8 0 1.722450 -1.152074 -0.283283 2 6 0 0.427689 0.779337 -0.802616 3 1 0 0.404802 1.233762 -1.810820 4 6 0 0.427689 -0.779337 -0.802616 5 1 0 0.404802 -1.233762 -1.810820 6 8 0 1.722450 1.152074 -0.283283 7 6 0 2.325404 0.000000 0.335055 8 1 0 2.106981 0.000000 1.412255 9 1 0 3.388315 0.000000 0.058566 10 6 0 -0.600320 0.670686 1.469706 11 1 0 -0.522163 1.309581 2.334682 12 6 0 -0.723915 1.302375 0.098962 13 1 0 -0.706931 2.408438 0.144627 14 6 0 -0.600320 -0.670686 1.469706 15 1 0 -0.522163 -1.309581 2.334682 16 6 0 -0.723914 -1.302375 0.098963 17 1 0 -0.706932 -2.408438 0.144627 18 6 0 -2.040280 0.773262 -0.536350 19 1 0 -2.156586 1.165397 -1.560432 20 1 0 -2.901633 1.155857 0.039411 21 6 0 -2.040280 -0.773263 -0.536349 22 1 0 -2.156586 -1.165398 -1.560431 23 1 0 -2.901633 -1.155858 0.039411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270247 1.1691482 1.0616810 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85736 -0.80250 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63775 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38068 -0.37894 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20333 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 1 1 O 1S 0.35902 0.34568 0.60363 0.01686 0.18697 2 1PX -0.08943 0.01339 -0.08234 0.16411 0.08234 3 1PY 0.16010 0.13583 0.07761 0.05818 0.04051 4 1PZ 0.00511 0.02182 0.00317 0.12187 0.03365 5 2 C 1S 0.33656 -0.04055 -0.18844 -0.31543 0.17613 6 1PX 0.05554 0.18217 -0.11506 -0.00635 -0.11451 7 1PY -0.06920 -0.00210 -0.10427 0.03604 0.10017 8 1PZ 0.08044 -0.00022 -0.06246 0.07131 0.02961 9 3 H 1S 0.10626 -0.02234 -0.07510 -0.16505 0.08891 10 4 C 1S 0.33656 -0.04055 0.18844 -0.31543 -0.17613 11 1PX 0.05554 0.18217 0.11506 -0.00635 0.11451 12 1PY 0.06920 0.00210 -0.10427 -0.03604 0.10017 13 1PZ 0.08044 -0.00022 0.06246 0.07131 -0.02961 14 5 H 1S 0.10626 -0.02234 0.07510 -0.16505 -0.08891 15 6 O 1S 0.35902 0.34568 -0.60363 0.01686 -0.18697 16 1PX -0.08943 0.01339 0.08234 0.16411 -0.08235 17 1PY -0.16010 -0.13583 0.07761 -0.05818 0.04051 18 1PZ 0.00511 0.02182 -0.00317 0.12187 -0.03365 19 7 C 1S 0.25691 0.27650 0.00000 0.30624 0.00000 20 1PX -0.12954 -0.08069 0.00000 0.03014 0.00000 21 1PY 0.00000 0.00000 -0.25078 0.00000 -0.12152 22 1PZ -0.08809 -0.09078 0.00000 0.02294 0.00000 23 8 H 1S 0.09369 0.08469 0.00000 0.14992 0.00000 24 9 H 1S 0.07031 0.09621 0.00000 0.14502 0.00000 25 10 C 1S 0.18590 -0.23419 -0.03720 0.40401 0.16682 26 1PX 0.00685 0.02736 -0.00483 -0.00431 -0.01034 27 1PY -0.04454 0.05462 -0.02885 -0.13001 0.12684 28 1PZ -0.07802 0.07974 0.02212 0.03198 -0.07901 29 11 H 1S 0.04945 -0.06545 -0.01751 0.16293 0.08315 30 12 C 1S 0.23142 -0.27163 -0.11094 0.00635 0.43034 31 1PX 0.03480 0.05160 -0.04113 -0.03768 -0.01615 32 1PY -0.07901 0.07891 -0.00671 -0.02611 0.02832 33 1PZ -0.01067 -0.00224 0.01361 0.17132 -0.01694 34 13 H 1S 0.07128 -0.08596 -0.05449 -0.00648 0.20688 35 14 C 1S 0.18590 -0.23419 0.03720 0.40401 -0.16683 36 1PX 0.00685 0.02736 0.00483 -0.00431 0.01034 37 1PY 0.04454 -0.05462 -0.02885 0.13001 0.12684 38 1PZ -0.07802 0.07974 -0.02212 0.03198 0.07901 39 15 H 1S 0.04945 -0.06545 0.01751 0.16293 -0.08316 40 16 C 1S 0.23142 -0.27163 0.11094 0.00634 -0.43034 41 1PX 0.03480 0.05160 0.04113 -0.03768 0.01615 42 1PY 0.07901 -0.07891 -0.00671 0.02611 0.02832 43 1PZ -0.01067 -0.00224 -0.01361 0.17132 0.01693 44 17 H 1S 0.07128 -0.08596 0.05449 -0.00648 -0.20688 45 18 C 1S 0.15609 -0.28667 -0.03041 -0.07409 0.22734 46 1PX 0.05709 -0.06275 -0.01677 -0.01074 0.07492 47 1PY -0.02722 0.04728 -0.01892 0.00839 0.13149 48 1PZ 0.02189 -0.03370 -0.00453 0.05658 0.03227 49 19 H 1S 0.05787 -0.10707 -0.01542 -0.06126 0.10918 50 20 H 1S 0.05374 -0.10965 -0.01238 -0.01201 0.10526 51 21 C 1S 0.15609 -0.28667 0.03041 -0.07410 -0.22734 52 1PX 0.05709 -0.06275 0.01677 -0.01074 -0.07492 53 1PY 0.02722 -0.04728 -0.01892 -0.00839 0.13149 54 1PZ 0.02189 -0.03370 0.00453 0.05658 -0.03227 55 22 H 1S 0.05787 -0.10707 0.01542 -0.06126 -0.10918 56 23 H 1S 0.05374 -0.10965 0.01238 -0.01202 -0.10526 6 7 8 9 10 O O O O O Eigenvalues -- -0.95220 -0.85736 -0.80250 -0.77612 -0.76452 1 1 O 1S 0.05895 -0.34459 0.11149 0.14483 0.01162 2 1PX 0.15412 0.10685 0.28209 0.02326 -0.02067 3 1PY 0.06577 0.14240 0.06174 -0.10015 -0.00767 4 1PZ 0.08246 0.10661 0.17240 0.07480 -0.04793 5 2 C 1S -0.20283 0.18225 0.32926 -0.15490 -0.06322 6 1PX -0.01951 -0.16870 0.04339 -0.08819 -0.00288 7 1PY 0.02344 -0.12978 0.17183 0.18280 -0.03098 8 1PZ -0.01528 -0.03504 -0.03865 0.16138 0.07116 9 3 H 1S -0.07480 0.07425 0.20381 -0.11082 -0.07563 10 4 C 1S -0.20283 0.18225 -0.32926 -0.15490 0.06322 11 1PX -0.01951 -0.16870 -0.04339 -0.08819 0.00288 12 1PY -0.02344 0.12978 0.17183 -0.18280 -0.03098 13 1PZ -0.01528 -0.03504 0.03865 0.16138 -0.07116 14 5 H 1S -0.07480 0.07425 -0.20381 -0.11082 0.07563 15 6 O 1S 0.05895 -0.34459 -0.11149 0.14483 -0.01162 16 1PX 0.15412 0.10685 -0.28209 0.02326 0.02067 17 1PY -0.06577 -0.14240 0.06174 0.10015 -0.00767 18 1PZ 0.08246 0.10661 -0.17240 0.07480 0.04793 19 7 C 1S 0.28364 0.44738 0.00000 -0.03708 0.00000 20 1PX 0.03485 0.10197 0.00000 -0.00626 0.00000 21 1PY 0.00000 0.00000 -0.24429 0.00000 0.02803 22 1PZ -0.01618 0.10585 0.00000 0.01444 0.00000 23 8 H 1S 0.10584 0.24326 0.00000 -0.01279 0.00000 24 9 H 1S 0.14262 0.24071 0.00000 -0.02204 0.00000 25 10 C 1S -0.24519 -0.11388 -0.09902 -0.15131 0.31422 26 1PX -0.03838 0.02951 0.02630 -0.01257 0.01463 27 1PY 0.07658 0.04382 -0.07191 0.18201 0.22667 28 1PZ -0.01201 -0.05698 0.00625 -0.19071 -0.00005 29 11 H 1S -0.09756 -0.06196 -0.06660 -0.09510 0.22658 30 12 C 1S -0.02880 0.08346 -0.05509 0.34754 0.09680 31 1PX -0.15375 0.07562 0.18662 0.00999 0.11892 32 1PY 0.01460 -0.02061 -0.00706 0.12655 0.00991 33 1PZ -0.07411 -0.07183 -0.09441 0.01797 0.23807 34 13 H 1S -0.00809 0.02288 -0.03012 0.22985 0.05670 35 14 C 1S -0.24518 -0.11388 0.09902 -0.15131 -0.31422 36 1PX -0.03838 0.02951 -0.02630 -0.01257 -0.01463 37 1PY -0.07658 -0.04382 -0.07191 -0.18201 0.22667 38 1PZ -0.01201 -0.05698 -0.00625 -0.19071 0.00005 39 15 H 1S -0.09756 -0.06196 0.06660 -0.09510 -0.22658 40 16 C 1S -0.02880 0.08346 0.05509 0.34753 -0.09680 41 1PX -0.15375 0.07562 -0.18662 0.00999 -0.11892 42 1PY -0.01460 0.02061 -0.00706 -0.12655 0.00991 43 1PZ -0.07411 -0.07183 0.09441 0.01797 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0.26112 -0.17971 38 1PZ 0.03948 -0.02200 0.07075 -0.18834 -0.07538 39 15 H 1S 0.05162 0.05497 -0.10969 0.47760 0.09013 40 16 C 1S 0.08159 0.09253 0.14743 0.09352 -0.11549 41 1PX -0.02952 -0.09108 -0.03294 0.02805 -0.05152 42 1PY -0.02102 -0.08499 -0.22995 -0.11324 0.17953 43 1PZ 0.09751 -0.02182 -0.02152 0.11897 -0.01026 44 17 H 1S -0.08127 -0.13573 -0.28428 -0.16124 0.20911 45 18 C 1S -0.04330 -0.36860 0.22018 0.07598 0.33469 46 1PX -0.13285 0.16143 -0.13352 -0.00994 -0.19982 47 1PY -0.01072 -0.21991 0.09854 0.04053 0.00982 48 1PZ 0.43689 0.03832 -0.00401 -0.03860 -0.03350 49 19 H 1S 0.39627 0.31728 -0.17875 -0.08147 -0.24755 50 20 H 1S -0.29169 0.37074 -0.26198 -0.04551 -0.33043 51 21 C 1S 0.04330 -0.36860 -0.22018 0.07598 -0.33469 52 1PX 0.13285 0.16143 0.13352 -0.00994 0.19982 53 1PY -0.01072 0.21991 0.09854 -0.04053 0.00982 54 1PZ -0.43689 0.03832 0.00401 -0.03860 0.03350 55 22 H 1S -0.39627 0.31728 0.17875 -0.08147 0.24755 56 23 H 1S 0.29169 0.37074 0.26198 -0.04551 0.33043 56 V Eigenvalues -- 0.23013 1 1 O 1S 0.00147 2 1PX -0.00280 3 1PY -0.00133 4 1PZ -0.00935 5 2 C 1S -0.00978 6 1PX 0.03264 7 1PY 0.01787 8 1PZ -0.03802 9 3 H 1S -0.02317 10 4 C 1S 0.00978 11 1PX -0.03264 12 1PY 0.01787 13 1PZ 0.03802 14 5 H 1S 0.02317 15 6 O 1S -0.00147 16 1PX 0.00280 17 1PY -0.00133 18 1PZ 0.00935 19 7 C 1S 0.00000 20 1PX 0.00000 21 1PY -0.00651 22 1PZ 0.00000 23 8 H 1S 0.00000 24 9 H 1S 0.00000 25 10 C 1S 0.08451 26 1PX 0.03981 27 1PY 0.26284 28 1PZ 0.40323 29 11 H 1S -0.47266 30 12 C 1S 0.06945 31 1PX -0.00536 32 1PY -0.13592 33 1PZ 0.03403 34 13 H 1S 0.06749 35 14 C 1S -0.08452 36 1PX -0.03981 37 1PY 0.26284 38 1PZ -0.40323 39 15 H 1S 0.47267 40 16 C 1S -0.06945 41 1PX 0.00536 42 1PY -0.13592 43 1PZ -0.03403 44 17 H 1S -0.06749 45 18 C 1S -0.03935 46 1PX -0.03167 47 1PY 0.01523 48 1PZ -0.02466 49 19 H 1S 0.00163 50 20 H 1S 0.01274 51 21 C 1S 0.03935 52 1PX 0.03167 53 1PY 0.01523 54 1PZ 0.02466 55 22 H 1S -0.00163 56 23 H 1S -0.01274 Density Matrix: 1 2 3 4 5 1 1 O 1S 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0.00000 1.07683 33 1PZ 0.00000 0.00000 0.98123 34 13 H 1S 0.00000 0.00000 0.00000 0.85897 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.11709 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PX 0.96461 42 1PY 0.00000 1.07683 43 1PZ 0.00000 0.00000 0.98123 44 17 H 1S 0.00000 0.00000 0.00000 0.85897 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.09420 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.05191 47 1PY 0.00000 1.00224 48 1PZ 0.00000 0.00000 1.12281 49 19 H 1S 0.00000 0.00000 0.00000 0.86785 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.85862 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.09420 52 1PX 0.00000 1.05191 53 1PY 0.00000 0.00000 1.00224 54 1PZ 0.00000 0.00000 0.00000 1.12281 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86785 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85862 Gross orbital populations: 1 1 1 O 1S 1.85952 2 1PX 1.39082 3 1PY 1.44203 4 1PZ 1.79144 5 2 C 1S 1.12689 6 1PX 0.79787 7 1PY 0.96711 8 1PZ 1.00730 9 3 H 1S 0.86266 10 4 C 1S 1.12689 11 1PX 0.79787 12 1PY 0.96711 13 1PZ 1.00730 14 5 H 1S 0.86266 15 6 O 1S 1.85952 16 1PX 1.39082 17 1PY 1.44203 18 1PZ 1.79144 19 7 C 1S 1.12094 20 1PX 0.98425 21 1PY 0.68533 22 1PZ 0.98279 23 8 H 1S 0.88402 24 9 H 1S 0.86580 25 10 C 1S 1.11709 26 1PX 1.00856 27 1PY 1.00972 28 1PZ 1.02374 29 11 H 1S 0.85459 30 12 C 1S 1.09983 31 1PX 0.96461 32 1PY 1.07683 33 1PZ 0.98123 34 13 H 1S 0.85897 35 14 C 1S 1.11709 36 1PX 1.00856 37 1PY 1.00972 38 1PZ 1.02374 39 15 H 1S 0.85459 40 16 C 1S 1.09983 41 1PX 0.96461 42 1PY 1.07683 43 1PZ 0.98123 44 17 H 1S 0.85897 45 18 C 1S 1.09420 46 1PX 1.05191 47 1PY 1.00224 48 1PZ 1.12281 49 19 H 1S 0.86785 50 20 H 1S 0.85862 51 21 C 1S 1.09420 52 1PX 1.05191 53 1PY 1.00224 54 1PZ 1.12281 55 22 H 1S 0.86785 56 23 H 1S 0.85862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.483808 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899163 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862663 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899163 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862663 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483808 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.773308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.884022 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865796 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159113 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854594 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122509 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858971 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.159113 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854594 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.122509 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858971 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271149 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867849 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858618 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.271149 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867849 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858618 Mulliken charges: 1 1 O -0.483808 2 C 0.100837 3 H 0.137337 4 C 0.100837 5 H 0.137337 6 O -0.483808 7 C 0.226692 8 H 0.115978 9 H 0.134204 10 C -0.159113 11 H 0.145406 12 C -0.122509 13 H 0.141029 14 C -0.159113 15 H 0.145406 16 C -0.122509 17 H 0.141029 18 C -0.271149 19 H 0.132151 20 H 0.141382 21 C -0.271149 22 H 0.132151 23 H 0.141382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.483808 2 C 0.238174 4 C 0.238174 6 O -0.483808 7 C 0.476875 10 C -0.013707 12 C 0.018521 14 C -0.013707 16 C 0.018521 18 C 0.002384 21 C 0.002384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2762 Y= 0.0000 Z= -0.0413 Tot= 2.2766 N-N= 3.880297133376D+02 E-N=-6.996564240397D+02 KE=-3.767653378414D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161128 -1.095881 2 O -1.105738 -1.061140 3 O -1.044185 -0.880947 4 O -0.965232 -0.968711 5 O -0.960619 -0.977941 6 O -0.952205 -0.970731 7 O -0.857364 -0.813681 8 O -0.802495 -0.762423 9 O -0.776118 -0.784124 10 O -0.764521 -0.803392 11 O -0.664137 -0.665822 12 O -0.639227 -0.620171 13 O -0.637755 -0.600877 14 O -0.617137 -0.571932 15 O -0.586861 -0.570415 16 O -0.558348 -0.553541 17 O -0.538750 -0.535951 18 O -0.519202 -0.512642 19 O -0.515040 -0.473643 20 O -0.509297 -0.489379 21 O -0.488215 -0.484683 22 O -0.485470 -0.504047 23 O -0.472112 -0.407576 24 O -0.469571 -0.454708 25 O -0.442222 -0.413257 26 O -0.418454 -0.423978 27 O -0.415935 -0.435099 28 O -0.380677 -0.365264 29 O -0.378937 -0.316835 30 O -0.350338 -0.319474 31 V 0.037009 -0.293516 32 V 0.061611 -0.199048 33 V 0.081806 -0.166971 34 V 0.113640 -0.178212 35 V 0.122857 -0.229312 36 V 0.126012 -0.214155 37 V 0.132972 -0.196187 38 V 0.135862 -0.212090 39 V 0.141729 -0.219144 40 V 0.148362 -0.205003 41 V 0.155019 -0.244243 42 V 0.165016 -0.119890 43 V 0.171557 -0.229339 44 V 0.190364 -0.272769 45 V 0.191181 -0.275445 46 V 0.195691 -0.269782 47 V 0.200292 -0.243836 48 V 0.203325 -0.252124 49 V 0.208818 -0.260440 50 V 0.209822 -0.273676 51 V 0.212799 -0.248356 52 V 0.224452 -0.266565 53 V 0.224951 -0.245938 54 V 0.227049 -0.257698 55 V 0.227438 -0.255469 56 V 0.230131 -0.230119 Total kinetic energy from orbitals=-3.767653378414D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C9H12O2|YRT13|17-Oct-2017 |0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine p op=full||Title Card Required||0,1|O,1.6830232537,-1.1521154405,-0.2771 96768|C,0.3907997703,0.7793962653,-0.8024400763|H,0.3726785748,1.23391 57396,-1.8106983429|C,0.3907369445,-0.7792778123,-0.8025855976|H,0.372 5792263,-1.2336074994,-1.8109289926|O,1.6831157414,1.1520318419,-0.276 9814883|C,2.283105466,-0.0001241391,0.3440808978|H,2.0596123405,-0.000 2154116,1.4202402278|H,3.3473064972,-0.0001413449,0.0726001698|C,-0.64 79021923,0.6705754622,1.4650052854|H,-0.5737938348,1.3093867322,2.3303 999554|C,-0.765015691,1.3023967827,0.0937542385|H,-0.7482033134,2.4084 547762,0.139601222|C,-0.6479559143,-0.6707969872,1.4648801018|H,-0.573 899099,-1.3097760516,2.3301551824|C,-0.7651201096,-1.3023529392,0.0935 110095|H,-0.748396946,-2.4084207274,0.1391513501|C,-2.0783965087,0.773 3970274,-0.5477986011|H,-2.1898628165,1.1656318441,-1.5723806719|H,-2. 942435237,1.1559734203,0.0239349531|C,-2.0784585947,-0.7731280014,-0.5 479428051|H,-2.1899566737,-1.1651628768,-1.5725979084|H,-2.9425278837, -1.1557416606,0.0237196585||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1 140573|RMSD=3.317e-009|RMSF=2.989e-005|Dipole=-0.8954437,0.0000375,-0. 0204472|PG=C01 [X(C9H12O2)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 17:47:54 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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\yrt13\Desktop\Y3 TS\E2_Endo_FinalProduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.6830232537,-1.1521154405,-0.277196768 C,0,0.3907997703,0.7793962653,-0.8024400763 H,0,0.3726785748,1.2339157396,-1.8106983429 C,0,0.3907369445,-0.7792778123,-0.8025855976 H,0,0.3725792263,-1.2336074994,-1.8109289926 O,0,1.6831157414,1.1520318419,-0.2769814883 C,0,2.283105466,-0.0001241391,0.3440808978 H,0,2.0596123405,-0.0002154116,1.4202402278 H,0,3.3473064972,-0.0001413449,0.0726001698 C,0,-0.6479021923,0.6705754622,1.4650052854 H,0,-0.5737938348,1.3093867322,2.3303999554 C,0,-0.765015691,1.3023967827,0.0937542385 H,0,-0.7482033134,2.4084547762,0.139601222 C,0,-0.6479559143,-0.6707969872,1.4648801018 H,0,-0.573899099,-1.3097760516,2.3301551824 C,0,-0.7651201096,-1.3023529392,0.0935110095 H,0,-0.748396946,-2.4084207274,0.1391513501 C,0,-2.0783965087,0.7733970274,-0.5477986011 H,0,-2.1898628165,1.1656318441,-1.5723806719 H,0,-2.942435237,1.1559734203,0.0239349531 C,0,-2.0784585947,-0.7731280014,-0.5479428051 H,0,-2.1899566737,-1.1651628768,-1.5725979084 H,0,-2.9425278837,-1.1557416606,0.0237196585 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.444 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4399 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.1061 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.5587 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.444 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.1061 calculate D2E/DX2 analytically ! ! R8 R(4,16) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4399 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0991 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0782 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.5143 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3414 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.5545 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0782 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.5143 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1071 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.5545 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1027 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1044 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5465 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1044 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 108.8688 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 114.2568 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 103.9057 calculate D2E/DX2 analytically ! ! A4 A(3,2,12) 112.0478 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 104.9593 calculate D2E/DX2 analytically ! ! A6 A(4,2,12) 109.6782 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 111.6612 calculate D2E/DX2 analytically ! ! A8 A(1,4,2) 104.9593 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 103.9057 calculate D2E/DX2 analytically ! ! A10 A(1,4,16) 111.6612 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 114.2568 calculate D2E/DX2 analytically ! ! A12 A(2,4,16) 109.6782 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 112.0478 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 108.8688 calculate D2E/DX2 analytically ! ! A15 A(1,7,6) 106.2859 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 109.7345 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 107.2873 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 109.7345 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 107.2873 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 116.0433 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 119.0068 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 126.3393 calculate D2E/DX2 analytically ! ! A23 A(12,10,14) 114.6539 calculate D2E/DX2 analytically ! ! A24 A(2,12,10) 108.9308 calculate D2E/DX2 analytically ! ! A25 A(2,12,13) 110.4248 calculate D2E/DX2 analytically ! ! A26 A(2,12,18) 106.0216 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 112.2189 calculate D2E/DX2 analytically ! ! A28 A(10,12,18) 107.2818 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 111.7093 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 126.3393 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 114.6539 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 119.0067 calculate D2E/DX2 analytically ! ! A33 A(4,16,14) 108.9308 calculate D2E/DX2 analytically ! ! A34 A(4,16,17) 110.4248 calculate D2E/DX2 analytically ! ! A35 A(4,16,21) 106.0216 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 112.2189 calculate D2E/DX2 analytically ! ! A37 A(14,16,21) 107.2818 calculate D2E/DX2 analytically ! ! A38 A(17,16,21) 111.7092 calculate D2E/DX2 analytically ! ! A39 A(12,18,19) 110.354 calculate D2E/DX2 analytically ! ! A40 A(12,18,20) 109.2361 calculate D2E/DX2 analytically ! ! A41 A(12,18,21) 109.9 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.1817 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.8302 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.2681 calculate D2E/DX2 analytically ! ! A45 A(16,21,18) 109.9 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 110.354 calculate D2E/DX2 analytically ! ! A47 A(16,21,23) 109.2361 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.8302 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.2681 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.1817 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 14.8605 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 135.1407 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,16) -103.9001 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) -24.3986 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,8) 94.1909 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,9) -138.9278 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,1) 113.1563 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,16) -126.7566 calculate D2E/DX2 analytically ! ! D10 D(6,2,4,1) 0.0 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,5) -113.1563 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,16) 120.0871 calculate D2E/DX2 analytically ! ! D13 D(12,2,4,1) -120.0871 calculate D2E/DX2 analytically ! ! D14 D(12,2,4,5) 126.7566 calculate D2E/DX2 analytically ! ! D15 D(12,2,4,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) -135.1407 calculate D2E/DX2 analytically ! ! D17 D(4,2,6,7) -14.8605 calculate D2E/DX2 analytically ! ! D18 D(12,2,6,7) 103.9001 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,10) -178.2345 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) -54.5713 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,18) 66.5998 calculate D2E/DX2 analytically ! ! D22 D(4,2,12,10) 53.7723 calculate D2E/DX2 analytically ! ! D23 D(4,2,12,13) 177.4354 calculate D2E/DX2 analytically ! ! D24 D(4,2,12,18) -61.3934 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,10) -62.1409 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,13) 61.5222 calculate D2E/DX2 analytically ! ! D27 D(6,2,12,18) -177.3066 calculate D2E/DX2 analytically ! ! D28 D(1,4,16,14) 62.141 calculate D2E/DX2 analytically ! ! D29 D(1,4,16,17) -61.5222 calculate D2E/DX2 analytically ! ! D30 D(1,4,16,21) 177.3067 calculate D2E/DX2 analytically ! ! D31 D(2,4,16,14) -53.7722 calculate D2E/DX2 analytically ! ! D32 D(2,4,16,17) -177.4354 calculate D2E/DX2 analytically ! ! D33 D(2,4,16,21) 61.3935 calculate D2E/DX2 analytically ! ! D34 D(5,4,16,14) 178.2345 calculate D2E/DX2 analytically ! ! D35 D(5,4,16,17) 54.5713 calculate D2E/DX2 analytically ! ! D36 D(5,4,16,21) -66.5998 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,1) 24.3986 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) -94.191 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) 138.9278 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,2) 123.2963 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,13) 0.7064 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,18) -122.3553 calculate D2E/DX2 analytically ! ! D43 D(14,10,12,2) -56.6937 calculate D2E/DX2 analytically ! ! D44 D(14,10,12,13) -179.2837 calculate D2E/DX2 analytically ! ! D45 D(14,10,12,18) 57.6547 calculate D2E/DX2 analytically ! ! D46 D(11,10,14,15) 0.0 calculate D2E/DX2 analytically ! ! D47 D(11,10,14,16) -179.9892 calculate D2E/DX2 analytically ! ! D48 D(12,10,14,15) 179.9892 calculate D2E/DX2 analytically ! ! D49 D(12,10,14,16) 0.0 calculate D2E/DX2 analytically ! ! D50 D(2,12,18,19) -60.9843 calculate D2E/DX2 analytically ! ! D51 D(2,12,18,20) -177.3612 calculate D2E/DX2 analytically ! ! D52 D(2,12,18,21) 61.5403 calculate D2E/DX2 analytically ! ! D53 D(10,12,18,19) -177.2691 calculate D2E/DX2 analytically ! ! D54 D(10,12,18,20) 66.354 calculate D2E/DX2 analytically ! ! D55 D(10,12,18,21) -54.7445 calculate D2E/DX2 analytically ! ! D56 D(13,12,18,19) 59.3553 calculate D2E/DX2 analytically ! ! D57 D(13,12,18,20) -57.0215 calculate D2E/DX2 analytically ! ! D58 D(13,12,18,21) -178.1201 calculate D2E/DX2 analytically ! ! D59 D(10,14,16,4) 56.6937 calculate D2E/DX2 analytically ! ! D60 D(10,14,16,17) 179.2837 calculate D2E/DX2 analytically ! ! D61 D(10,14,16,21) -57.6547 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,4) -123.2964 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) -0.7064 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,21) 122.3553 calculate D2E/DX2 analytically ! ! D65 D(4,16,21,18) -61.5402 calculate D2E/DX2 analytically ! ! D66 D(4,16,21,22) 60.9844 calculate D2E/DX2 analytically ! ! D67 D(4,16,21,23) 177.3612 calculate D2E/DX2 analytically ! ! D68 D(14,16,21,18) 54.7445 calculate D2E/DX2 analytically ! ! D69 D(14,16,21,22) 177.2691 calculate D2E/DX2 analytically ! ! D70 D(14,16,21,23) -66.354 calculate D2E/DX2 analytically ! ! D71 D(17,16,21,18) 178.1201 calculate D2E/DX2 analytically ! ! D72 D(17,16,21,22) -59.3553 calculate D2E/DX2 analytically ! ! D73 D(17,16,21,23) 57.0215 calculate D2E/DX2 analytically ! ! D74 D(12,18,21,16) 0.0 calculate D2E/DX2 analytically ! ! D75 D(12,18,21,22) -122.2425 calculate D2E/DX2 analytically ! ! D76 D(12,18,21,23) 120.4766 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,16) 122.2425 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -117.2809 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,16) -120.4766 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 117.2809 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0 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 8 0 1.683023 -1.152115 -0.277197 2 6 0 0.390800 0.779396 -0.802440 3 1 0 0.372679 1.233916 -1.810698 4 6 0 0.390737 -0.779278 -0.802586 5 1 0 0.372579 -1.233607 -1.810929 6 8 0 1.683116 1.152032 -0.276981 7 6 0 2.283105 -0.000124 0.344081 8 1 0 2.059612 -0.000215 1.420240 9 1 0 3.347306 -0.000141 0.072600 10 6 0 -0.647902 0.670575 1.465005 11 1 0 -0.573794 1.309387 2.330400 12 6 0 -0.765016 1.302397 0.093754 13 1 0 -0.748203 2.408455 0.139601 14 6 0 -0.647956 -0.670797 1.464880 15 1 0 -0.573899 -1.309776 2.330155 16 6 0 -0.765120 -1.302353 0.093511 17 1 0 -0.748397 -2.408421 0.139151 18 6 0 -2.078397 0.773397 -0.547799 19 1 0 -2.189863 1.165632 -1.572381 20 1 0 -2.942435 1.155973 0.023935 21 6 0 -2.078459 -0.773128 -0.547943 22 1 0 -2.189957 -1.165163 -1.572598 23 1 0 -2.942528 -1.155742 0.023720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.382532 0.000000 3 H 3.124384 1.106120 0.000000 4 C 1.443969 1.558674 2.251570 0.000000 5 H 2.018970 2.251570 2.467523 1.106120 0.000000 6 O 2.304147 1.443968 2.018970 2.382532 3.124384 7 C 1.439850 2.345844 3.132995 2.345844 3.132995 8 H 2.085662 2.886700 3.848089 2.886700 3.848089 9 H 2.054079 3.180300 3.730700 3.180300 3.730700 10 C 3.433756 2.496408 3.476949 2.884929 3.924161 11 H 4.236954 3.320545 4.248553 3.886957 4.951065 12 C 3.486421 1.553256 2.219454 2.544122 3.369460 13 H 4.331541 2.199682 2.537634 3.513764 4.280811 14 C 2.949570 2.884929 3.924161 2.496408 3.476949 15 H 3.452078 3.886957 4.951065 3.320545 4.248553 16 C 2.480605 2.544122 3.369460 1.553255 2.219454 17 H 2.768294 3.513764 4.280811 2.199682 2.537634 18 C 4.234277 2.482299 2.795490 2.927855 3.410403 19 H 4.695604 2.720626 2.574505 3.321860 3.518432 20 H 5.178110 3.454730 3.789714 3.941874 4.479525 21 C 3.790209 2.927855 3.410403 2.482299 2.795490 22 H 4.083896 3.321860 3.518433 2.720626 2.574505 23 H 4.635330 3.941874 4.479525 3.454730 3.789714 6 7 8 9 10 6 O 0.000000 7 C 1.439851 0.000000 8 H 2.085662 1.099122 0.000000 9 H 2.054079 1.098283 1.863945 0.000000 10 C 2.949570 3.208912 2.789731 4.283730 0.000000 11 H 3.452078 3.717816 3.078681 4.710366 1.078184 12 C 2.480605 3.324194 3.381551 4.313728 1.514346 13 H 2.768294 3.877099 3.914787 4.751739 2.187917 14 C 3.433756 3.208912 2.789731 4.283730 1.341372 15 H 4.236954 3.717816 3.078681 4.710366 2.162349 16 C 3.486421 3.324194 3.381551 4.313727 2.405656 17 H 4.331540 3.877099 3.914787 4.751739 3.353834 18 C 3.790209 4.518460 4.647017 5.515570 2.471491 19 H 4.083896 5.003924 5.326633 5.892812 3.442156 20 H 4.635330 5.361467 5.320425 6.395297 2.752667 21 C 4.234277 4.518460 4.647017 5.515570 2.860547 22 H 4.695605 5.003924 5.326633 5.892812 3.869742 23 H 5.178110 5.361467 5.320425 6.395297 3.267728 11 12 13 14 15 11 H 0.000000 12 C 2.244816 0.000000 13 H 2.457228 1.107135 0.000000 14 C 2.162349 2.405656 3.353834 0.000000 15 H 2.619163 3.444047 4.319045 1.078183 0.000000 16 C 3.444047 2.604750 3.711132 1.514346 2.244816 17 H 4.319045 3.711132 4.816876 2.187917 2.457228 18 C 3.291678 1.554477 2.217058 2.860548 3.858204 19 H 4.226587 2.196565 2.560053 3.869742 4.895791 20 H 3.309649 2.183454 2.529178 3.267728 4.124141 21 C 3.858204 2.538643 3.516357 2.471491 3.291677 22 H 4.895791 3.300915 4.216755 3.442156 4.226587 23 H 4.124140 3.284647 4.187121 2.752667 3.309649 16 17 18 19 20 16 C 0.000000 17 H 1.107135 0.000000 18 C 2.538644 3.516357 0.000000 19 H 3.300914 4.216754 1.102743 0.000000 20 H 3.284648 4.187121 1.104449 1.764846 0.000000 21 C 1.554477 2.217058 1.546525 2.195603 2.189733 22 H 2.196565 2.560053 2.195603 2.330795 2.915959 23 H 2.183454 2.529178 2.189733 2.915959 2.311715 21 22 23 21 C 0.000000 22 H 1.102743 0.000000 23 H 1.104449 1.764846 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 8 0 1.722450 -1.152074 -0.283283 2 6 0 0.427689 0.779337 -0.802616 3 1 0 0.404802 1.233762 -1.810820 4 6 0 0.427689 -0.779337 -0.802616 5 1 0 0.404802 -1.233762 -1.810820 6 8 0 1.722450 1.152074 -0.283283 7 6 0 2.325404 0.000000 0.335055 8 1 0 2.106981 0.000000 1.412255 9 1 0 3.388315 0.000000 0.058566 10 6 0 -0.600320 0.670686 1.469706 11 1 0 -0.522163 1.309581 2.334682 12 6 0 -0.723915 1.302375 0.098962 13 1 0 -0.706931 2.408438 0.144627 14 6 0 -0.600320 -0.670686 1.469706 15 1 0 -0.522163 -1.309581 2.334682 16 6 0 -0.723914 -1.302375 0.098963 17 1 0 -0.706932 -2.408438 0.144627 18 6 0 -2.040280 0.773262 -0.536350 19 1 0 -2.156586 1.165397 -1.560432 20 1 0 -2.901633 1.155857 0.039411 21 6 0 -2.040280 -0.773263 -0.536349 22 1 0 -2.156586 -1.165398 -1.560431 23 1 0 -2.901633 -1.155858 0.039411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270247 1.1691482 1.0616810 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 3.254959150952 -2.177103596993 -0.535327140682 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.808215665925 1.472733685511 -1.516723738727 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 0.764965254632 2.331471674762 -3.421953413850 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 0.808215317635 -1.472733466738 -1.516723624805 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 0.764964909598 -2.331471497766 -3.421953756462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O6 Shell 6 SP 6 bf 15 - 18 3.254958937885 2.177103758996 -0.535327004410 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 4.394377494790 -0.000000311253 0.633161841782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 3.981617387437 0.000000178573 2.668774425785 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 6.402987977861 0.000000079409 0.110673706599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -1.134440020108 1.267413492859 2.777341364860 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.986745565409 2.474750208733 4.411910189435 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 30 - 33 -1.368000335710 2.461131825682 0.187011989492 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -1.335906856625 4.551287878551 0.273304846767 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -1.134439667634 -1.267413091823 2.777341554161 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -0.986745572898 -2.474750175709 4.411909920664 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 -1.367999838132 -2.461131818906 0.187012092086 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 44 - 44 -1.335906947548 -4.551287686438 0.273304896432 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 -3.855570995327 1.461254188431 -1.013553668715 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -4.075356621317 2.202281262769 -2.948788935566 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -5.483291365243 2.184254083780 0.074475292905 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -3.855570866740 -1.461254588641 -1.013553212063 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -4.075356967654 -2.202282454476 -2.948788063487 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -5.483290871730 -2.184254338943 0.074476463092 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0297133376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2_Endo_FinalProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057263345 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85736 -0.80250 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63775 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38068 -0.37894 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20333 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 1 1 O 1S 0.35902 0.34568 0.60363 0.01686 0.18697 2 1PX -0.08943 0.01339 -0.08234 0.16411 0.08234 3 1PY 0.16010 0.13583 0.07761 0.05818 0.04051 4 1PZ 0.00511 0.02182 0.00317 0.12187 0.03365 5 2 C 1S 0.33656 -0.04055 -0.18844 -0.31543 0.17613 6 1PX 0.05554 0.18217 -0.11506 -0.00635 -0.11451 7 1PY -0.06920 -0.00210 -0.10427 0.03604 0.10017 8 1PZ 0.08044 -0.00022 -0.06246 0.07131 0.02961 9 3 H 1S 0.10626 -0.02234 -0.07510 -0.16505 0.08891 10 4 C 1S 0.33656 -0.04055 0.18844 -0.31543 -0.17613 11 1PX 0.05554 0.18217 0.11506 -0.00635 0.11451 12 1PY 0.06920 0.00210 -0.10427 -0.03604 0.10017 13 1PZ 0.08044 -0.00022 0.06246 0.07131 -0.02961 14 5 H 1S 0.10626 -0.02234 0.07510 -0.16505 -0.08891 15 6 O 1S 0.35902 0.34568 -0.60363 0.01686 -0.18697 16 1PX -0.08943 0.01339 0.08234 0.16411 -0.08235 17 1PY -0.16010 -0.13583 0.07761 -0.05818 0.04051 18 1PZ 0.00511 0.02182 -0.00317 0.12187 -0.03365 19 7 C 1S 0.25691 0.27650 0.00000 0.30624 0.00000 20 1PX -0.12954 -0.08069 0.00000 0.03014 0.00000 21 1PY 0.00000 0.00000 -0.25078 0.00000 -0.12152 22 1PZ -0.08809 -0.09078 0.00000 0.02294 0.00000 23 8 H 1S 0.09369 0.08469 0.00000 0.14992 0.00000 24 9 H 1S 0.07031 0.09621 0.00000 0.14502 0.00000 25 10 C 1S 0.18590 -0.23419 -0.03720 0.40401 0.16682 26 1PX 0.00685 0.02736 -0.00483 -0.00431 -0.01034 27 1PY -0.04454 0.05462 -0.02885 -0.13001 0.12684 28 1PZ -0.07802 0.07974 0.02212 0.03198 -0.07901 29 11 H 1S 0.04945 -0.06545 -0.01751 0.16293 0.08315 30 12 C 1S 0.23142 -0.27163 -0.11094 0.00635 0.43034 31 1PX 0.03480 0.05160 -0.04113 -0.03768 -0.01615 32 1PY -0.07901 0.07891 -0.00671 -0.02611 0.02832 33 1PZ -0.01067 -0.00224 0.01361 0.17132 -0.01694 34 13 H 1S 0.07128 -0.08596 -0.05449 -0.00648 0.20688 35 14 C 1S 0.18590 -0.23419 0.03720 0.40401 -0.16683 36 1PX 0.00685 0.02736 0.00483 -0.00431 0.01034 37 1PY 0.04454 -0.05462 -0.02885 0.13001 0.12684 38 1PZ -0.07802 0.07974 -0.02212 0.03198 0.07901 39 15 H 1S 0.04945 -0.06545 0.01751 0.16293 -0.08316 40 16 C 1S 0.23142 -0.27163 0.11094 0.00634 -0.43034 41 1PX 0.03480 0.05160 0.04113 -0.03768 0.01615 42 1PY 0.07901 -0.07891 -0.00671 0.02611 0.02832 43 1PZ -0.01067 -0.00224 -0.01361 0.17132 0.01693 44 17 H 1S 0.07128 -0.08596 0.05449 -0.00648 -0.20688 45 18 C 1S 0.15609 -0.28667 -0.03041 -0.07409 0.22734 46 1PX 0.05709 -0.06275 -0.01677 -0.01074 0.07492 47 1PY -0.02722 0.04728 -0.01892 0.00839 0.13149 48 1PZ 0.02189 -0.03370 -0.00453 0.05658 0.03227 49 19 H 1S 0.05787 -0.10707 -0.01542 -0.06126 0.10918 50 20 H 1S 0.05374 -0.10965 -0.01238 -0.01201 0.10526 51 21 C 1S 0.15609 -0.28667 0.03041 -0.07410 -0.22734 52 1PX 0.05709 -0.06275 0.01677 -0.01074 -0.07492 53 1PY 0.02722 -0.04728 -0.01892 -0.00839 0.13149 54 1PZ 0.02189 -0.03370 0.00453 0.05658 -0.03227 55 22 H 1S 0.05787 -0.10707 0.01542 -0.06126 -0.10918 56 23 H 1S 0.05374 -0.10965 0.01238 -0.01202 -0.10526 6 7 8 9 10 O O O O O Eigenvalues -- -0.95220 -0.85736 -0.80250 -0.77612 -0.76452 1 1 O 1S 0.05895 -0.34459 0.11149 0.14483 0.01162 2 1PX 0.15412 0.10685 0.28209 0.02326 -0.02067 3 1PY 0.06577 0.14240 0.06174 -0.10015 -0.00767 4 1PZ 0.08246 0.10661 0.17240 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-0.23807 44 17 H 1S -0.00809 0.02288 0.03012 0.22985 -0.05670 45 18 C 1S 0.40937 -0.14000 -0.21843 -0.11666 -0.30440 46 1PX -0.06029 0.08870 0.02111 0.13981 0.04025 47 1PY -0.08170 0.03759 -0.11861 0.11915 -0.16060 48 1PZ -0.02959 -0.00905 -0.02733 0.08479 0.06059 49 19 H 1S 0.18885 -0.05692 -0.10739 -0.08612 -0.20876 50 20 H 1S 0.18768 -0.09832 -0.13925 -0.06781 -0.16869 51 21 C 1S 0.40937 -0.14000 0.21843 -0.11666 0.30440 52 1PX -0.06029 0.08870 -0.02111 0.13981 -0.04025 53 1PY 0.08170 -0.03759 -0.11861 -0.11915 -0.16060 54 1PZ -0.02959 -0.00905 0.02733 0.08479 -0.06059 55 22 H 1S 0.18885 -0.05692 0.10739 -0.08612 0.20876 56 23 H 1S 0.18768 -0.09832 0.13925 -0.06781 0.16869 11 12 13 14 15 O O O O O Eigenvalues -- -0.66414 -0.63923 -0.63775 -0.61714 -0.58686 1 1 O 1S -0.06739 0.03225 -0.10814 -0.18597 0.02281 2 1PX -0.11207 -0.21916 -0.30336 -0.04284 -0.13926 3 1PY 0.13057 -0.06780 -0.00929 0.30319 -0.22010 4 1PZ 0.12761 -0.21977 0.15216 -0.12301 -0.09080 5 2 C 1S -0.04146 0.02191 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-0.05931 45 18 C 1S 0.01387 -0.15167 0.03421 -0.00493 0.00337 46 1PX 0.02129 0.15531 -0.17141 -0.14311 -0.13518 47 1PY -0.13472 -0.07062 0.04508 0.10916 -0.06569 48 1PZ 0.07881 0.01537 -0.11363 0.21404 0.29092 49 19 H 1S -0.07985 -0.10899 0.10753 -0.09863 -0.18846 50 20 H 1S -0.01125 -0.16090 0.07662 0.17256 0.16071 51 21 C 1S 0.01387 0.15167 0.03420 -0.00493 0.00337 52 1PX 0.02129 -0.15532 -0.17141 -0.14311 -0.13518 53 1PY 0.13472 -0.07062 -0.04508 -0.10916 0.06569 54 1PZ 0.07881 -0.01537 -0.11363 0.21404 0.29092 55 22 H 1S -0.07985 0.10899 0.10752 -0.09863 -0.18846 56 23 H 1S -0.01125 0.16090 0.07662 0.17256 0.16071 16 17 18 19 20 O O O O O Eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 1 1 O 1S 0.07309 -0.06101 0.08206 0.09933 -0.06798 2 1PX -0.24655 -0.06702 0.10539 0.25120 -0.20382 3 1PY -0.13324 0.00526 -0.13231 -0.17478 0.04632 4 1PZ -0.10582 -0.18441 0.08259 -0.27149 -0.18190 5 2 C 1S 0.18771 0.00668 0.08200 0.07712 -0.06382 6 1PX -0.15932 0.06973 -0.16360 -0.03983 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-0.10537 -0.04373 0.33837 47 1PY 0.00045 -0.03251 -0.25760 0.00644 -0.22704 48 1PZ -0.10192 -0.22638 0.14020 -0.06459 -0.07138 49 19 H 1S 0.08828 0.14968 -0.14802 0.07998 -0.00596 50 20 H 1S -0.01408 0.00061 0.06244 0.03552 -0.24814 51 21 C 1S -0.02925 -0.01133 0.02208 -0.06606 0.06485 52 1PX 0.01319 -0.18066 -0.10537 0.04373 0.33837 53 1PY 0.00045 0.03250 0.25760 0.00644 0.22704 54 1PZ 0.10192 -0.22638 0.14020 0.06459 -0.07138 55 22 H 1S -0.08828 0.14968 -0.14802 -0.07998 -0.00596 56 23 H 1S 0.01408 0.00061 0.06244 -0.03552 -0.24814 21 22 23 24 25 O O O O O Eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 1 1 O 1S 0.03059 0.03207 -0.16139 0.09143 0.05466 2 1PX 0.13468 0.09024 -0.08299 0.01239 0.06678 3 1PY -0.01745 -0.00964 0.45096 -0.19825 -0.33074 4 1PZ 0.04179 -0.14536 0.01061 -0.02040 0.19581 5 2 C 1S -0.03298 -0.03734 -0.06775 0.04698 -0.03815 6 1PX 0.01525 0.01604 -0.16522 0.03591 0.14522 7 1PY -0.03349 0.01945 0.02001 -0.36795 -0.07661 8 1PZ -0.25009 0.08601 0.08203 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-0.12882 0.04711 56 23 H 1S -0.00676 -0.01429 0.00062 0.06476 0.09105 51 52 53 54 55 V V V V V Eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 1 1 O 1S -0.00040 -0.00398 -0.00082 0.00404 -0.00205 2 1PX 0.00539 0.01105 -0.00003 -0.00558 0.01273 3 1PY -0.00016 -0.00410 -0.00937 0.00320 0.00613 4 1PZ 0.00219 0.00584 0.00368 -0.00358 0.00221 5 2 C 1S -0.01264 0.01724 -0.02000 0.01304 -0.00267 6 1PX 0.00112 0.01835 -0.01800 -0.01845 0.00491 7 1PY -0.00721 0.01016 0.04268 0.00415 -0.04774 8 1PZ -0.00470 0.00586 0.00586 -0.02131 -0.02056 9 3 H 1S -0.00134 -0.01931 0.00692 -0.01774 0.01193 10 4 C 1S 0.01264 0.01724 0.02000 0.01304 0.00267 11 1PX -0.00112 0.01835 0.01800 -0.01845 -0.00491 12 1PY -0.00721 -0.01016 0.04268 -0.00415 -0.04774 13 1PZ 0.00470 0.00586 -0.00586 -0.02131 0.02056 14 5 H 1S 0.00134 -0.01931 -0.00692 -0.01774 -0.01192 15 6 O 1S 0.00040 -0.00398 0.00082 0.00404 0.00205 16 1PX -0.00539 0.01105 0.00003 -0.00558 -0.01273 17 1PY -0.00016 0.00410 -0.00937 -0.00320 0.00613 18 1PZ -0.00219 0.00584 -0.00368 -0.00358 -0.00221 19 7 C 1S 0.00000 -0.00629 0.00000 0.00849 0.00000 20 1PX 0.00000 -0.00656 0.00000 0.00279 0.00000 21 1PY 0.00441 0.00000 -0.00423 0.00000 0.01172 22 1PZ 0.00000 0.00140 0.00000 0.00821 0.00000 23 8 H 1S 0.00000 0.00045 0.00000 -0.01436 0.00000 24 9 H 1S 0.00000 0.00742 0.00000 -0.00430 0.00000 25 10 C 1S 0.13073 -0.03287 -0.27476 -0.29335 0.18697 26 1PX -0.00067 0.01492 -0.01621 -0.02041 -0.00994 27 1PY -0.04107 -0.03060 0.26621 -0.26112 -0.17971 28 1PZ -0.03948 -0.02200 -0.07075 -0.18834 0.07538 29 11 H 1S -0.05162 0.05497 0.10969 0.47760 -0.09013 30 12 C 1S -0.08159 0.09254 -0.14743 0.09352 0.11549 31 1PX 0.02952 -0.09108 0.03294 0.02805 0.05152 32 1PY -0.02102 0.08500 -0.22995 0.11324 0.17953 33 1PZ -0.09751 -0.02182 0.02152 0.11897 0.01026 34 13 H 1S 0.08127 -0.13573 0.28428 -0.16124 -0.20911 35 14 C 1S -0.13073 -0.03287 0.27476 -0.29335 -0.18697 36 1PX 0.00067 0.01492 0.01621 -0.02041 0.00994 37 1PY -0.04107 0.03059 0.26621 0.26112 -0.17971 38 1PZ 0.03948 -0.02200 0.07075 -0.18834 -0.07538 39 15 H 1S 0.05162 0.05497 -0.10969 0.47760 0.09013 40 16 C 1S 0.08159 0.09253 0.14743 0.09352 -0.11549 41 1PX -0.02952 -0.09108 -0.03294 0.02805 -0.05152 42 1PY -0.02102 -0.08499 -0.22995 -0.11324 0.17953 43 1PZ 0.09751 -0.02182 -0.02152 0.11897 -0.01026 44 17 H 1S -0.08127 -0.13573 -0.28428 -0.16124 0.20911 45 18 C 1S -0.04330 -0.36860 0.22018 0.07598 0.33469 46 1PX -0.13285 0.16143 -0.13352 -0.00994 -0.19982 47 1PY -0.01072 -0.21991 0.09854 0.04053 0.00982 48 1PZ 0.43689 0.03832 -0.00401 -0.03860 -0.03350 49 19 H 1S 0.39627 0.31728 -0.17875 -0.08147 -0.24755 50 20 H 1S -0.29169 0.37074 -0.26198 -0.04551 -0.33043 51 21 C 1S 0.04330 -0.36860 -0.22018 0.07598 -0.33469 52 1PX 0.13285 0.16143 0.13352 -0.00994 0.19982 53 1PY -0.01072 0.21991 0.09854 -0.04053 0.00982 54 1PZ -0.43689 0.03832 0.00401 -0.03860 0.03350 55 22 H 1S -0.39627 0.31728 0.17875 -0.08147 0.24755 56 23 H 1S 0.29169 0.37074 0.26198 -0.04551 0.33043 56 V Eigenvalues -- 0.23013 1 1 O 1S 0.00147 2 1PX -0.00280 3 1PY -0.00133 4 1PZ -0.00935 5 2 C 1S -0.00978 6 1PX 0.03264 7 1PY 0.01787 8 1PZ -0.03802 9 3 H 1S -0.02317 10 4 C 1S 0.00978 11 1PX -0.03264 12 1PY 0.01787 13 1PZ 0.03802 14 5 H 1S 0.02317 15 6 O 1S -0.00147 16 1PX 0.00280 17 1PY -0.00133 18 1PZ 0.00935 19 7 C 1S 0.00000 20 1PX 0.00000 21 1PY -0.00651 22 1PZ 0.00000 23 8 H 1S 0.00000 24 9 H 1S 0.00000 25 10 C 1S 0.08451 26 1PX 0.03981 27 1PY 0.26284 28 1PZ 0.40323 29 11 H 1S -0.47266 30 12 C 1S 0.06945 31 1PX -0.00536 32 1PY -0.13592 33 1PZ 0.03403 34 13 H 1S 0.06749 35 14 C 1S -0.08452 36 1PX -0.03981 37 1PY 0.26284 38 1PZ -0.40323 39 15 H 1S 0.47267 40 16 C 1S -0.06945 41 1PX 0.00536 42 1PY -0.13592 43 1PZ -0.03403 44 17 H 1S -0.06749 45 18 C 1S -0.03935 46 1PX -0.03167 47 1PY 0.01523 48 1PZ -0.02466 49 19 H 1S 0.00163 50 20 H 1S 0.01274 51 21 C 1S 0.03935 52 1PX 0.03167 53 1PY 0.01523 54 1PZ 0.02466 55 22 H 1S -0.00163 56 23 H 1S -0.01274 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.85952 2 1PX 0.11464 1.39082 3 1PY -0.23645 0.01160 1.44203 4 1PZ -0.02679 -0.25889 -0.14635 1.79144 5 2 C 1S 0.01272 -0.00417 -0.06429 0.00056 1.12689 6 1PX -0.02931 -0.02968 -0.02060 -0.04254 -0.08366 7 1PY -0.03574 -0.03619 0.06502 -0.04050 -0.01042 8 1PZ -0.01699 -0.00808 -0.01050 -0.02136 -0.07572 9 3 H 1S 0.01630 -0.03119 0.02318 0.00570 0.55294 10 4 C 1S 0.07526 -0.35302 0.12718 -0.10586 0.21201 11 1PX 0.25636 -0.59468 0.26852 -0.27208 -0.00330 12 1PY -0.07765 0.21677 0.08483 0.04573 0.43930 13 1PZ 0.11959 -0.34075 0.11650 0.01648 0.01497 14 5 H 1S -0.01078 -0.01148 -0.04121 0.04639 -0.02658 15 6 O 1S 0.02505 0.03122 -0.01130 0.04778 0.07526 16 1PX 0.03122 -0.04415 0.01278 0.00686 -0.35302 17 1PY 0.01130 -0.01278 0.16961 -0.02625 -0.12718 18 1PZ 0.04778 0.00686 0.02625 0.03163 -0.10586 19 7 C 1S 0.06678 0.14007 0.34214 0.14596 0.01532 20 1PX -0.11639 -0.01927 -0.36828 -0.14299 0.00759 21 1PY -0.24618 -0.25643 -0.43634 -0.34702 0.04110 22 1PZ -0.11292 -0.12865 -0.35981 -0.03286 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0.02722 -0.00409 27 1PY -0.00790 -0.00733 0.00176 -0.00136 -0.00251 28 1PZ -0.00737 0.00878 0.00834 -0.00724 0.00544 29 11 H 1S -0.00231 0.00117 0.00264 0.00643 0.00249 30 12 C 1S -0.00200 -0.01083 -0.00471 0.02198 0.00121 31 1PX -0.00711 -0.02671 -0.00892 0.03518 -0.00793 32 1PY 0.01163 0.02818 -0.00579 -0.01527 -0.01126 33 1PZ 0.00291 0.02390 0.00678 -0.02540 -0.01178 34 13 H 1S -0.00200 0.05773 0.00129 -0.00684 -0.00342 35 14 C 1S 0.00861 -0.00048 -0.00359 0.03440 -0.00047 36 1PX 0.00061 0.00321 0.03171 -0.01210 -0.00365 37 1PY -0.00575 0.00606 0.00840 -0.02236 -0.00075 38 1PZ -0.02457 -0.00592 0.00446 -0.04836 0.00003 39 15 H 1S -0.02998 -0.01141 0.02241 -0.00858 -0.00029 40 16 C 1S -0.29246 -0.13895 0.26504 -0.02370 0.00165 41 1PX -0.32471 -0.21655 0.38016 -0.03356 0.00467 42 1PY -0.19981 -0.00682 0.15963 -0.01521 0.00048 43 1PZ 0.33359 0.15777 -0.19873 0.02217 -0.00137 44 17 H 1S 0.02403 -0.01202 -0.00210 -0.00075 0.00284 45 18 C 1S 0.01341 -0.00392 -0.00954 0.00248 0.01245 46 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1PX 1.00856 27 1PY 1.00972 28 1PZ 1.02374 29 11 H 1S 0.85459 30 12 C 1S 1.09983 31 1PX 0.96461 32 1PY 1.07683 33 1PZ 0.98123 34 13 H 1S 0.85897 35 14 C 1S 1.11709 36 1PX 1.00856 37 1PY 1.00972 38 1PZ 1.02374 39 15 H 1S 0.85459 40 16 C 1S 1.09983 41 1PX 0.96461 42 1PY 1.07683 43 1PZ 0.98123 44 17 H 1S 0.85897 45 18 C 1S 1.09420 46 1PX 1.05191 47 1PY 1.00224 48 1PZ 1.12281 49 19 H 1S 0.86785 50 20 H 1S 0.85862 51 21 C 1S 1.09420 52 1PX 1.05191 53 1PY 1.00224 54 1PZ 1.12281 55 22 H 1S 0.86785 56 23 H 1S 0.85862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.483808 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899163 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862663 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899163 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862663 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483808 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.773308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.884022 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865796 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159113 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854594 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122509 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858971 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.159113 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854594 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.122509 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858971 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271149 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867849 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858618 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.271149 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867849 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858618 Mulliken charges: 1 1 O -0.483808 2 C 0.100837 3 H 0.137337 4 C 0.100837 5 H 0.137337 6 O -0.483808 7 C 0.226692 8 H 0.115978 9 H 0.134204 10 C -0.159113 11 H 0.145406 12 C -0.122509 13 H 0.141029 14 C -0.159113 15 H 0.145406 16 C -0.122509 17 H 0.141029 18 C -0.271149 19 H 0.132151 20 H 0.141382 21 C -0.271149 22 H 0.132151 23 H 0.141382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.483808 2 C 0.238174 4 C 0.238174 6 O -0.483808 7 C 0.476875 10 C -0.013707 12 C 0.018521 14 C -0.013707 16 C 0.018521 18 C 0.002384 21 C 0.002384 APT charges: 1 1 O -0.648271 2 C 0.267560 3 H 0.093287 4 C 0.267560 5 H 0.093287 6 O -0.648271 7 C 0.472304 8 H 0.044684 9 H 0.108843 10 C -0.180141 11 H 0.162879 12 C -0.121303 13 H 0.125637 14 C -0.180141 15 H 0.162879 16 C -0.121303 17 H 0.125637 18 C -0.278387 19 H 0.128526 20 H 0.137285 21 C -0.278387 22 H 0.128526 23 H 0.137285 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.648271 2 C 0.360847 4 C 0.360847 6 O -0.648271 7 C 0.625831 10 C -0.017263 12 C 0.004335 14 C -0.017263 16 C 0.004334 18 C -0.012576 21 C -0.012576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2762 Y= 0.0000 Z= -0.0413 Tot= 2.2766 N-N= 3.880297133376D+02 E-N=-6.996564240386D+02 KE=-3.767653378427D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161128 -1.095881 2 O -1.105738 -1.061140 3 O -1.044185 -0.880947 4 O -0.965232 -0.968711 5 O -0.960619 -0.977941 6 O -0.952205 -0.970731 7 O -0.857364 -0.813681 8 O -0.802495 -0.762423 9 O -0.776118 -0.784124 10 O -0.764521 -0.803392 11 O -0.664137 -0.665822 12 O -0.639227 -0.620171 13 O -0.637755 -0.600877 14 O -0.617137 -0.571932 15 O -0.586861 -0.570415 16 O -0.558348 -0.553541 17 O -0.538750 -0.535951 18 O -0.519202 -0.512642 19 O -0.515040 -0.473643 20 O -0.509297 -0.489379 21 O -0.488215 -0.484683 22 O -0.485470 -0.504047 23 O -0.472112 -0.407576 24 O -0.469571 -0.454708 25 O -0.442222 -0.413257 26 O -0.418454 -0.423978 27 O -0.415935 -0.435099 28 O -0.380677 -0.365264 29 O -0.378937 -0.316835 30 O -0.350338 -0.319474 31 V 0.037009 -0.293516 32 V 0.061611 -0.199048 33 V 0.081806 -0.166971 34 V 0.113640 -0.178212 35 V 0.122857 -0.229312 36 V 0.126012 -0.214155 37 V 0.132972 -0.196187 38 V 0.135862 -0.212090 39 V 0.141729 -0.219144 40 V 0.148362 -0.205003 41 V 0.155019 -0.244243 42 V 0.165016 -0.119890 43 V 0.171557 -0.229339 44 V 0.190364 -0.272769 45 V 0.191181 -0.275445 46 V 0.195691 -0.269782 47 V 0.200292 -0.243836 48 V 0.203325 -0.252124 49 V 0.208818 -0.260440 50 V 0.209822 -0.273676 51 V 0.212799 -0.248356 52 V 0.224452 -0.266565 53 V 0.224951 -0.245938 54 V 0.227049 -0.257698 55 V 0.227438 -0.255469 56 V 0.230131 -0.230119 Total kinetic energy from orbitals=-3.767653378427D+01 Exact polarizability: 67.198 0.000 75.387 4.157 0.000 58.121 Approx polarizability: 46.580 0.000 61.817 5.056 0.000 43.059 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7942 -4.3271 -4.0334 -0.0031 0.0303 0.1376 Low frequencies --- 101.2410 184.9683 224.0638 Diagonal vibrational polarizability: 11.8185775 6.1690690 12.4180658 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 101.2409 184.9683 224.0638 Red. masses -- 4.5765 2.5953 1.8993 Frc consts -- 0.0276 0.0523 0.0562 IR Inten -- 0.3341 7.2430 0.0615 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.03 0.27 0.00 0.02 -0.03 0.04 -0.02 -0.04 2 6 -0.03 -0.05 -0.05 0.00 0.00 -0.07 -0.01 -0.04 -0.01 3 1 -0.18 -0.11 -0.07 0.02 0.02 -0.06 0.01 -0.06 -0.02 4 6 0.03 -0.05 0.05 0.00 0.00 -0.07 0.01 -0.04 0.01 5 1 0.18 -0.11 0.07 0.02 -0.02 -0.06 -0.01 -0.06 0.02 6 8 0.03 0.03 -0.27 0.00 -0.02 -0.03 -0.04 -0.02 0.04 7 6 0.00 0.16 0.00 -0.21 0.00 0.22 0.00 -0.03 0.00 8 1 0.00 0.40 0.00 -0.58 0.00 0.14 0.00 -0.08 0.00 9 1 0.00 0.07 0.00 -0.11 0.00 0.60 0.00 0.01 0.00 10 6 0.06 -0.12 0.03 0.11 0.00 -0.04 0.02 0.08 -0.01 11 1 0.11 -0.17 0.06 0.17 0.00 -0.05 0.05 0.10 -0.03 12 6 0.07 -0.03 0.07 0.02 0.00 -0.04 -0.01 0.02 -0.03 13 1 0.14 -0.04 0.13 0.02 0.00 -0.04 0.01 0.02 -0.10 14 6 -0.06 -0.12 -0.03 0.11 0.00 -0.04 -0.02 0.08 0.01 15 1 -0.11 -0.17 -0.06 0.17 0.00 -0.05 -0.05 0.10 0.03 16 6 -0.07 -0.03 -0.07 0.02 0.00 -0.04 0.01 0.02 0.03 17 1 -0.14 -0.04 -0.13 0.02 0.00 -0.04 -0.01 0.02 0.10 18 6 0.00 0.08 0.11 -0.02 0.00 0.06 -0.08 -0.01 0.14 19 1 -0.09 0.22 0.17 -0.09 0.00 0.06 -0.35 0.17 0.24 20 1 0.06 0.00 0.24 0.02 0.00 0.12 0.01 -0.21 0.41 21 6 0.00 0.08 -0.11 -0.02 0.00 0.06 0.08 -0.01 -0.14 22 1 0.09 0.22 -0.17 -0.09 0.00 0.06 0.35 0.17 -0.24 23 1 -0.06 0.00 -0.24 0.02 0.00 0.12 -0.01 -0.21 -0.41 4 5 6 A A A Frequencies -- 238.7557 317.5312 352.4803 Red. masses -- 4.0586 4.6110 2.7526 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6757 0.7880 1.9238 Atom AN X Y Z X Y Z X Y Z 1 8 -0.11 -0.03 0.21 0.20 0.05 -0.12 -0.08 0.00 -0.01 2 6 0.00 0.00 -0.05 -0.05 -0.19 -0.06 -0.08 0.01 0.03 3 1 0.13 0.01 -0.04 -0.03 -0.31 -0.11 -0.12 0.00 0.03 4 6 0.00 0.00 -0.05 0.05 -0.19 0.06 -0.08 -0.01 0.03 5 1 0.13 -0.01 -0.04 0.03 -0.31 0.11 -0.12 0.00 0.03 6 8 -0.11 0.03 0.21 -0.20 0.05 0.12 -0.08 0.00 -0.01 7 6 0.07 0.00 -0.04 0.00 0.11 0.00 -0.08 0.00 -0.02 8 1 0.43 0.00 0.04 0.00 -0.02 0.00 -0.07 0.00 -0.02 9 1 -0.02 0.00 -0.38 0.00 0.31 0.00 -0.09 0.00 -0.03 10 6 0.17 0.00 -0.11 0.05 -0.06 -0.03 0.13 0.00 0.07 11 1 0.36 0.00 -0.13 0.12 -0.04 -0.04 0.33 0.00 0.05 12 6 -0.03 0.00 -0.10 0.07 -0.04 -0.03 -0.03 0.00 0.09 13 1 -0.04 0.00 -0.11 0.26 -0.04 -0.02 -0.06 0.00 0.13 14 6 0.17 0.00 -0.11 -0.05 -0.06 0.03 0.13 0.00 0.07 15 1 0.36 0.00 -0.13 -0.12 -0.04 0.04 0.33 0.00 0.05 16 6 -0.03 0.00 -0.10 -0.07 -0.04 0.03 -0.03 0.00 0.09 17 1 -0.04 0.00 -0.11 -0.26 -0.04 0.02 -0.06 0.00 0.13 18 6 -0.07 0.00 0.02 0.04 0.15 -0.04 0.09 0.00 -0.14 19 1 -0.17 0.00 0.03 0.12 0.12 -0.07 0.33 -0.01 -0.18 20 1 -0.02 0.00 0.11 0.05 0.26 -0.10 -0.04 0.01 -0.36 21 6 -0.07 0.00 0.02 -0.04 0.15 0.04 0.09 0.00 -0.14 22 1 -0.17 0.00 0.03 -0.12 0.12 0.07 0.33 0.01 -0.18 23 1 -0.02 0.00 0.11 -0.05 0.26 0.10 -0.04 -0.01 -0.36 7 8 9 A A A Frequencies -- 375.9612 457.2792 527.7061 Red. masses -- 3.3033 4.1017 3.5176 Frc consts -- 0.2751 0.5053 0.5771 IR Inten -- 0.3355 3.0826 0.1487 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.08 -0.05 0.15 0.04 -0.06 0.10 -0.09 0.04 2 6 0.07 0.06 -0.04 0.01 0.00 0.15 -0.11 -0.02 0.07 3 1 0.13 0.04 -0.04 0.01 -0.03 0.13 -0.23 0.04 0.10 4 6 -0.07 0.06 0.04 0.01 0.00 0.15 0.11 -0.02 -0.07 5 1 -0.13 0.04 0.04 0.01 0.03 0.13 0.23 0.04 -0.10 6 8 0.05 0.08 0.05 0.15 -0.04 -0.06 -0.10 -0.09 -0.04 7 6 0.00 0.03 0.00 0.12 0.00 0.06 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.01 0.00 0.03 0.00 -0.02 0.00 9 1 0.00 -0.03 0.00 0.15 0.00 0.18 0.00 0.13 0.00 10 6 0.23 -0.02 -0.04 0.07 0.00 -0.03 0.13 0.12 0.10 11 1 0.58 0.00 -0.09 0.43 0.00 -0.06 0.41 0.02 0.14 12 6 0.08 -0.03 -0.04 -0.17 -0.02 -0.01 -0.08 0.06 0.13 13 1 -0.03 -0.03 -0.03 -0.27 -0.02 -0.03 -0.13 0.06 0.05 14 6 -0.23 -0.02 0.04 0.07 0.00 -0.03 -0.13 0.12 -0.10 15 1 -0.58 0.00 0.09 0.43 0.00 -0.06 -0.41 0.02 -0.14 16 6 -0.08 -0.03 0.04 -0.17 0.02 -0.01 0.08 0.06 -0.13 17 1 0.03 -0.03 0.03 -0.27 0.02 -0.03 0.13 0.06 -0.05 18 6 0.06 -0.11 0.01 -0.18 -0.01 -0.07 0.00 -0.03 0.00 19 1 0.05 -0.11 0.01 -0.12 0.00 -0.07 0.21 -0.08 -0.05 20 1 0.10 -0.08 0.04 -0.19 0.01 -0.10 -0.12 -0.03 -0.20 21 6 -0.06 -0.11 -0.01 -0.18 0.01 -0.07 0.00 -0.03 0.00 22 1 -0.05 -0.11 -0.01 -0.12 0.00 -0.07 -0.21 -0.08 0.05 23 1 -0.10 -0.08 -0.04 -0.19 -0.01 -0.10 0.12 -0.03 0.20 10 11 12 A A A Frequencies -- 589.2134 621.6409 689.9708 Red. masses -- 4.2537 6.6807 6.7975 Frc consts -- 0.8701 1.5211 1.9066 IR Inten -- 0.1714 2.2247 0.1012 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.06 -0.03 -0.01 0.01 -0.02 -0.05 0.37 -0.01 2 6 0.05 -0.09 0.04 -0.09 0.05 0.19 -0.13 -0.07 -0.10 3 1 0.00 -0.11 0.03 -0.09 -0.19 0.07 0.06 0.16 0.00 4 6 -0.05 -0.09 -0.04 -0.09 -0.05 0.19 -0.13 0.07 -0.10 5 1 0.00 -0.11 -0.03 -0.09 0.19 0.07 0.06 -0.16 0.00 6 8 0.01 0.06 0.03 -0.01 -0.01 -0.02 -0.05 -0.37 -0.01 7 6 0.00 0.07 0.00 -0.02 0.00 -0.01 0.22 0.00 0.20 8 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.59 0.00 0.26 9 1 0.00 0.01 0.00 -0.02 0.00 -0.01 0.17 0.00 -0.11 10 6 -0.08 0.14 0.14 -0.02 0.01 -0.24 0.00 0.00 0.00 11 1 -0.36 0.06 0.21 0.05 -0.19 -0.08 -0.08 -0.01 0.02 12 6 0.15 -0.01 0.09 -0.01 0.36 0.00 0.01 0.03 0.01 13 1 0.17 -0.01 -0.08 -0.04 0.34 0.01 0.08 0.02 0.02 14 6 0.08 0.14 -0.14 -0.02 -0.01 -0.24 0.00 0.00 0.00 15 1 0.36 0.06 -0.21 0.05 0.19 -0.08 -0.08 0.01 0.02 16 6 -0.15 -0.01 -0.09 -0.01 -0.36 0.00 0.01 -0.03 0.01 17 1 -0.17 -0.01 0.08 -0.04 -0.34 0.01 0.08 -0.02 0.02 18 6 0.17 -0.13 0.08 0.13 0.04 0.07 0.03 0.01 0.01 19 1 0.24 -0.06 0.10 0.02 -0.06 0.05 0.09 -0.03 -0.01 20 1 0.21 -0.06 0.11 0.08 -0.09 0.08 -0.01 0.02 -0.06 21 6 -0.17 -0.13 -0.08 0.13 -0.04 0.07 0.03 -0.01 0.01 22 1 -0.24 -0.06 -0.10 0.02 0.06 0.05 0.09 0.03 -0.01 23 1 -0.21 -0.06 -0.11 0.08 0.09 0.08 -0.01 -0.02 -0.06 13 14 15 A A A Frequencies -- 753.8534 787.0401 834.8563 Red. masses -- 5.4743 1.2791 1.4771 Frc consts -- 1.8330 0.4668 0.6066 IR Inten -- 0.6047 21.4327 55.5837 Atom AN X Y Z X Y Z X Y Z 1 8 0.17 -0.12 0.03 -0.01 0.01 -0.01 0.01 0.00 0.01 2 6 -0.05 0.20 -0.19 -0.01 -0.01 0.03 0.02 0.00 -0.06 3 1 -0.04 0.16 -0.21 -0.04 -0.03 0.02 0.03 0.07 -0.02 4 6 0.05 0.20 0.19 -0.01 0.01 0.03 0.02 0.00 -0.06 5 1 0.04 0.16 0.21 -0.04 0.03 0.02 0.03 -0.07 -0.02 6 8 -0.17 -0.12 -0.03 -0.01 -0.01 -0.01 0.01 0.00 0.01 7 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.32 0.00 -0.01 0.00 -0.01 0.01 0.00 0.02 10 6 -0.02 -0.06 -0.06 -0.02 0.00 0.03 -0.12 0.00 0.01 11 1 -0.27 -0.07 -0.02 0.16 0.03 -0.01 0.67 -0.01 -0.06 12 6 0.09 0.12 -0.02 0.01 -0.02 -0.01 -0.02 0.01 0.01 13 1 -0.04 0.11 0.15 0.00 -0.02 0.01 0.06 0.01 0.01 14 6 0.02 -0.06 0.06 -0.02 0.00 0.03 -0.12 0.00 0.01 15 1 0.27 -0.07 0.02 0.16 -0.03 -0.01 0.67 0.01 -0.06 16 6 -0.09 0.12 0.02 0.01 0.02 -0.01 -0.02 -0.01 0.01 17 1 0.04 0.11 -0.15 0.00 0.02 0.01 0.06 -0.01 0.01 18 6 0.14 -0.08 0.04 0.05 0.00 -0.08 0.03 0.01 0.04 19 1 0.08 -0.07 0.05 -0.36 0.29 0.11 0.08 -0.09 0.00 20 1 0.21 -0.04 0.14 0.17 -0.29 0.35 0.00 0.04 -0.04 21 6 -0.14 -0.08 -0.04 0.05 0.00 -0.08 0.03 -0.01 0.04 22 1 -0.08 -0.07 -0.05 -0.36 -0.29 0.11 0.08 0.09 0.00 23 1 -0.21 -0.04 -0.14 0.17 0.29 0.35 0.00 -0.04 -0.04 16 17 18 A A A Frequencies -- 893.6469 912.4537 924.7064 Red. masses -- 2.9563 2.4791 3.1965 Frc consts -- 1.3910 1.2161 1.6104 IR Inten -- 30.9552 17.2925 12.8159 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.05 0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 2 6 -0.03 -0.03 0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 3 1 -0.06 0.24 0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 4 6 0.03 -0.03 -0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 5 1 0.06 0.24 -0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 6 8 -0.02 -0.05 -0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 7 6 0.00 0.11 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 8 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 9 1 0.00 0.32 0.00 -0.05 0.00 -0.06 0.00 -0.28 0.00 10 6 -0.02 -0.03 -0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 11 1 0.07 0.12 -0.24 0.13 0.09 -0.12 0.01 -0.21 0.03 12 6 0.03 0.03 -0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 13 1 0.00 0.05 -0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 14 6 0.02 -0.03 0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 15 1 -0.07 0.12 0.24 0.13 -0.09 -0.12 -0.01 -0.21 -0.03 16 6 -0.03 0.03 0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 17 1 0.00 0.05 0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 18 6 0.09 -0.01 -0.02 0.01 0.00 0.03 0.00 -0.06 0.03 19 1 -0.13 0.01 0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 20 1 0.25 0.04 0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 21 6 -0.09 -0.01 0.02 0.01 0.00 0.03 0.00 -0.06 -0.03 22 1 0.13 0.01 -0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 23 1 -0.25 0.04 -0.22 0.08 -0.21 -0.03 0.12 -0.18 0.08 19 20 21 A A A Frequencies -- 954.6666 965.7153 966.1957 Red. masses -- 1.5863 2.2656 1.8349 Frc consts -- 0.8518 1.2449 1.0093 IR Inten -- 5.6117 1.0101 0.4161 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 0.00 0.01 -0.03 0.02 0.01 0.03 0.01 2 6 0.00 0.00 0.02 -0.03 -0.06 -0.03 -0.01 0.01 -0.01 3 1 0.02 0.06 0.05 -0.05 -0.11 -0.05 -0.09 0.01 0.00 4 6 0.00 0.00 -0.02 -0.03 0.06 -0.03 0.01 0.01 0.01 5 1 -0.02 0.06 -0.05 -0.05 0.11 -0.05 0.09 0.01 0.00 6 8 0.01 -0.01 0.00 0.01 0.03 0.02 -0.01 0.03 -0.01 7 6 0.00 0.03 0.00 0.05 0.00 -0.02 0.00 -0.07 0.00 8 1 0.00 -0.03 0.00 -0.14 0.00 -0.04 0.00 0.07 0.00 9 1 0.00 0.06 0.00 0.09 0.00 0.22 0.00 -0.19 0.00 10 6 0.12 0.00 -0.07 0.00 0.00 0.02 -0.10 0.01 -0.08 11 1 -0.57 0.10 -0.07 0.06 -0.09 0.09 0.33 0.19 -0.24 12 6 0.00 -0.02 0.01 0.06 0.08 0.04 -0.03 -0.04 0.02 13 1 -0.02 -0.01 -0.01 0.54 0.06 0.13 -0.01 -0.03 0.00 14 6 -0.12 0.00 0.07 0.00 0.00 0.02 0.10 0.01 0.08 15 1 0.57 0.10 0.07 0.06 0.09 0.09 -0.33 0.19 0.24 16 6 0.00 -0.02 -0.01 0.06 -0.08 0.04 0.03 -0.04 -0.02 17 1 0.02 -0.01 0.01 0.54 -0.06 0.13 0.01 -0.03 0.00 18 6 -0.03 0.00 0.07 -0.11 0.14 -0.06 0.04 0.00 0.12 19 1 0.26 0.03 0.02 -0.07 0.18 -0.02 0.41 0.11 0.08 20 1 -0.16 0.01 -0.17 -0.08 0.11 -0.04 -0.11 0.04 -0.16 21 6 0.03 0.00 -0.07 -0.11 -0.14 -0.06 -0.04 0.00 -0.12 22 1 -0.26 0.03 -0.02 -0.07 -0.18 -0.02 -0.41 0.11 -0.08 23 1 0.16 0.01 0.17 -0.08 -0.11 -0.04 0.11 0.04 0.16 22 23 24 A A A Frequencies -- 988.7007 1000.3088 1034.8303 Red. masses -- 1.8858 1.7079 2.0048 Frc consts -- 1.0861 1.0069 1.2649 IR Inten -- 42.1553 14.3266 3.5328 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.08 0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 2 6 -0.07 0.01 0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 3 1 -0.35 -0.05 0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 4 6 0.07 0.01 -0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 5 1 0.35 -0.05 -0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 6 8 -0.03 0.08 -0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 7 6 0.00 -0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 8 1 0.00 0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 9 1 0.00 -0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 10 6 0.05 0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.15 11 1 -0.19 0.07 -0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 12 6 0.00 -0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 13 1 -0.04 -0.02 0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 14 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.01 -0.02 0.15 15 1 0.19 0.07 0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 16 6 0.00 -0.03 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 17 1 0.04 -0.02 -0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 18 6 0.04 0.00 -0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 19 1 -0.16 0.02 -0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 20 1 0.17 0.05 0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 21 6 -0.04 0.00 0.05 0.05 0.04 0.02 0.00 0.02 -0.01 22 1 0.16 0.02 0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 23 1 -0.17 0.05 -0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 25 26 27 A A A Frequencies -- 1049.8259 1062.0711 1067.9598 Red. masses -- 2.2840 1.6432 1.2995 Frc consts -- 1.4831 1.0921 0.8732 IR Inten -- 2.2170 2.9304 4.4661 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.10 0.03 -0.06 0.00 -0.01 0.03 -0.04 -0.02 2 6 0.03 0.09 0.06 -0.06 -0.02 -0.04 0.05 -0.01 0.00 3 1 0.28 0.25 0.12 0.00 -0.24 -0.12 0.25 0.03 0.01 4 6 0.03 -0.09 0.06 0.06 -0.02 0.04 -0.05 -0.01 0.00 5 1 0.28 -0.25 0.12 0.00 -0.24 0.12 -0.25 0.03 -0.01 6 8 -0.01 -0.10 0.03 0.06 0.00 0.01 -0.03 -0.04 0.02 7 6 -0.08 0.00 -0.18 0.00 0.04 0.00 0.00 0.07 0.00 8 1 -0.35 0.00 -0.18 0.00 -0.45 0.00 0.00 0.68 0.00 9 1 0.00 0.00 0.12 0.00 0.19 0.00 0.00 -0.42 0.00 10 6 0.00 0.00 0.05 0.01 0.00 0.01 0.01 -0.01 0.01 11 1 0.04 0.09 -0.02 -0.05 0.02 -0.01 -0.02 -0.06 0.05 12 6 0.06 0.02 -0.04 -0.09 -0.01 0.00 -0.05 0.01 -0.01 13 1 -0.03 0.02 0.04 -0.45 0.00 0.04 -0.28 0.01 -0.06 14 6 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 15 1 0.04 -0.09 -0.02 0.05 0.02 0.01 0.02 -0.06 -0.05 16 6 0.06 -0.02 -0.04 0.09 -0.01 0.00 0.05 0.01 0.01 17 1 -0.03 -0.02 0.04 0.45 0.00 -0.04 0.28 0.01 0.06 18 6 -0.03 0.03 -0.03 0.09 0.02 0.00 0.04 0.01 0.01 19 1 -0.16 -0.20 -0.10 0.02 0.18 0.06 0.04 0.10 0.04 20 1 0.16 0.30 0.06 0.16 0.07 0.10 0.04 0.02 0.03 21 6 -0.03 -0.03 -0.03 -0.09 0.02 0.00 -0.04 0.01 -0.01 22 1 -0.16 0.20 -0.10 -0.02 0.18 -0.06 -0.04 0.10 -0.04 23 1 0.16 -0.30 0.06 -0.16 0.07 -0.10 -0.04 0.02 -0.03 28 29 30 A A A Frequencies -- 1081.8236 1086.5751 1108.9105 Red. masses -- 2.9922 1.5282 1.5151 Frc consts -- 2.0633 1.0630 1.0977 IR Inten -- 14.2289 14.3037 40.2056 Atom AN X Y Z X Y Z X Y Z 1 8 0.09 0.06 0.08 0.02 -0.06 -0.01 -0.05 0.01 -0.01 2 6 0.19 0.01 0.10 -0.09 0.04 -0.01 0.05 0.05 -0.01 3 1 0.06 -0.25 -0.05 -0.24 0.16 0.06 -0.04 -0.38 -0.20 4 6 -0.19 0.01 -0.10 -0.09 -0.04 -0.01 0.05 -0.05 -0.01 5 1 -0.06 -0.25 0.05 -0.24 -0.16 0.06 -0.04 0.38 -0.20 6 8 -0.09 0.06 -0.08 0.02 0.06 -0.01 -0.05 -0.01 -0.01 7 6 0.00 -0.19 0.00 0.08 0.00 0.09 0.07 0.00 0.02 8 1 0.00 -0.18 0.00 0.15 0.00 0.08 -0.06 0.00 0.00 9 1 0.00 0.57 0.00 0.06 0.00 0.05 0.07 0.00 0.12 10 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 11 1 -0.02 -0.12 0.09 -0.01 0.12 -0.09 0.08 -0.22 0.12 12 6 -0.03 0.01 -0.02 0.02 -0.02 -0.02 0.07 -0.01 0.03 13 1 -0.29 0.01 -0.23 -0.01 -0.02 0.19 -0.30 -0.02 0.30 14 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 15 1 0.02 -0.12 -0.09 -0.01 -0.12 -0.09 0.08 0.22 0.12 16 6 0.03 0.01 0.02 0.02 0.02 -0.02 0.07 0.01 0.03 17 1 0.29 0.01 0.23 -0.01 0.02 0.19 -0.30 0.02 0.30 18 6 0.00 0.02 0.01 0.02 0.02 -0.02 -0.04 -0.04 -0.02 19 1 0.04 0.08 0.03 -0.20 -0.29 -0.11 0.00 0.01 0.00 20 1 -0.03 0.01 -0.02 0.24 0.32 0.11 0.08 0.14 0.04 21 6 0.00 0.02 -0.01 0.02 -0.02 -0.02 -0.04 0.04 -0.02 22 1 -0.04 0.08 -0.03 -0.20 0.29 -0.11 0.00 -0.01 0.00 23 1 0.03 0.01 0.02 0.24 -0.32 0.11 0.08 -0.14 0.04 31 32 33 A A A Frequencies -- 1115.2660 1115.6031 1144.4440 Red. masses -- 1.3583 1.3122 1.1291 Frc consts -- 0.9954 0.9622 0.8713 IR Inten -- 0.6759 0.9118 0.3452 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 2 6 0.01 -0.04 0.00 -0.04 0.01 0.01 0.04 0.00 0.01 3 1 -0.16 0.25 0.13 -0.03 0.09 0.04 0.04 -0.19 -0.07 4 6 0.01 0.04 0.00 0.04 0.01 -0.01 -0.04 0.00 -0.01 5 1 -0.16 -0.25 0.13 0.03 0.09 -0.04 -0.04 -0.19 0.07 6 8 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.02 0.00 0.01 0.00 -0.06 0.00 0.00 0.10 0.00 9 1 -0.01 0.00 -0.02 0.00 -0.06 0.00 0.00 0.05 0.00 10 6 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 0.02 -0.01 11 1 0.05 -0.35 0.26 0.02 -0.16 0.12 -0.01 0.17 -0.12 12 6 0.05 0.03 0.04 -0.01 0.01 -0.05 0.01 -0.01 0.03 13 1 0.00 0.03 -0.39 -0.04 0.02 -0.37 -0.11 -0.02 0.42 14 6 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.00 0.02 0.01 15 1 0.05 0.35 0.26 -0.02 -0.16 -0.12 0.01 0.17 0.12 16 6 0.05 -0.03 0.04 0.01 0.01 0.05 -0.01 -0.01 -0.03 17 1 0.00 -0.03 -0.39 0.04 0.02 0.37 0.11 -0.02 -0.42 18 6 -0.04 -0.08 -0.03 -0.01 0.01 0.09 -0.03 0.00 0.03 19 1 -0.09 -0.10 -0.04 0.00 -0.32 -0.06 -0.12 -0.32 -0.08 20 1 0.07 0.07 0.03 0.12 0.41 -0.01 0.10 0.27 0.04 21 6 -0.04 0.08 -0.03 0.01 0.01 -0.09 0.03 0.00 -0.03 22 1 -0.09 0.10 -0.04 0.00 -0.32 0.06 0.12 -0.32 0.08 23 1 0.07 -0.07 0.03 -0.12 0.41 0.01 -0.10 0.27 -0.04 34 35 36 A A A Frequencies -- 1145.4834 1156.0701 1184.0087 Red. masses -- 4.0573 1.7042 1.4844 Frc consts -- 3.1366 1.3419 1.2261 IR Inten -- 155.3442 6.3856 2.3134 Atom AN X Y Z X Y Z X Y Z 1 8 0.18 0.03 0.09 0.02 -0.01 0.01 0.02 0.00 0.00 2 6 -0.18 -0.08 -0.05 -0.08 0.06 0.00 -0.02 -0.02 -0.01 3 1 0.15 -0.36 -0.16 -0.09 0.02 -0.01 0.08 -0.03 -0.02 4 6 -0.18 0.08 -0.05 -0.08 -0.06 0.00 -0.02 0.02 -0.01 5 1 0.15 0.36 -0.16 -0.09 -0.02 -0.01 0.08 0.03 -0.02 6 8 0.18 -0.03 0.09 0.02 0.01 0.01 0.02 0.00 0.00 7 6 -0.19 0.00 -0.12 0.01 0.00 0.01 -0.01 0.00 0.00 8 1 0.13 0.00 -0.03 0.06 0.00 0.02 0.03 0.00 0.00 9 1 -0.13 0.00 -0.13 0.02 0.00 0.05 -0.01 0.00 0.00 10 6 -0.01 -0.02 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 11 1 0.03 -0.23 0.12 0.08 0.31 -0.22 -0.01 -0.20 0.15 12 6 0.03 -0.04 0.02 0.12 0.02 0.00 -0.05 -0.03 -0.01 13 1 -0.01 -0.05 0.29 -0.19 0.04 -0.24 -0.30 0.00 -0.24 14 6 -0.01 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 15 1 0.03 0.23 0.12 0.08 -0.31 -0.22 -0.01 0.20 0.15 16 6 0.03 0.04 0.02 0.12 -0.02 0.00 -0.05 0.03 -0.01 17 1 -0.01 0.05 0.29 -0.19 -0.04 -0.24 -0.30 0.00 -0.24 18 6 0.00 -0.09 -0.01 -0.06 -0.04 0.00 0.04 0.13 0.01 19 1 -0.03 -0.11 -0.02 0.27 0.35 0.10 0.15 0.26 0.06 20 1 0.07 0.02 0.03 -0.04 0.02 -0.03 0.21 0.34 0.11 21 6 0.00 0.09 -0.01 -0.06 0.04 0.00 0.04 -0.13 0.01 22 1 -0.03 0.11 -0.02 0.27 -0.35 0.10 0.15 -0.26 0.06 23 1 0.07 -0.02 0.03 -0.04 -0.02 -0.03 0.21 -0.34 0.11 37 38 39 A A A Frequencies -- 1194.9596 1214.1876 1216.4669 Red. masses -- 1.8936 1.6069 1.6125 Frc consts -- 1.5931 1.3957 1.4059 IR Inten -- 0.7876 9.8731 0.6462 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.03 0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 2 6 0.02 -0.03 -0.02 -0.09 0.05 0.04 0.06 -0.10 -0.08 3 1 0.32 0.17 0.06 0.57 0.08 0.02 -0.11 0.51 0.21 4 6 -0.02 -0.03 0.02 -0.09 -0.05 0.04 -0.06 -0.10 0.08 5 1 -0.32 0.17 -0.06 0.57 -0.08 0.02 0.11 0.51 -0.21 6 8 -0.01 0.03 -0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 7 6 0.00 -0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 8 1 0.00 -0.14 0.00 0.05 0.00 0.03 0.00 -0.28 0.00 9 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 10 6 0.03 0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 11 1 -0.04 0.00 0.01 0.05 -0.24 0.18 0.00 -0.06 0.03 12 6 -0.16 0.01 -0.01 0.02 -0.03 -0.06 0.02 0.03 0.05 13 1 0.50 -0.01 0.18 0.16 -0.03 0.04 -0.31 0.02 0.09 14 6 -0.03 0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.04 15 1 0.04 0.00 -0.01 0.05 0.24 0.18 0.00 -0.06 -0.03 16 6 0.16 0.01 0.01 0.02 0.03 -0.06 -0.02 0.03 -0.05 17 1 -0.50 -0.01 -0.18 0.16 0.03 0.04 0.31 0.02 -0.09 18 6 0.08 0.00 0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 19 1 -0.08 -0.11 -0.01 0.09 0.03 0.01 -0.06 -0.06 -0.02 20 1 0.08 0.02 0.05 -0.05 -0.10 -0.01 0.01 0.03 0.02 21 6 -0.08 0.00 -0.03 0.00 0.02 0.01 0.01 0.01 0.01 22 1 0.08 -0.11 0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 23 1 -0.08 0.02 -0.05 -0.05 0.10 -0.01 -0.01 0.03 -0.02 40 41 42 A A A Frequencies -- 1232.2912 1234.3362 1266.0146 Red. masses -- 1.6116 1.8911 1.4280 Frc consts -- 1.4419 1.6976 1.3485 IR Inten -- 3.6876 3.3419 0.0053 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.03 0.05 0.02 0.03 0.03 0.02 0.01 0.02 2 6 -0.08 -0.01 0.05 -0.02 0.16 0.01 0.00 0.01 -0.02 3 1 0.50 0.05 0.03 -0.42 -0.17 -0.10 0.26 -0.04 -0.04 4 6 0.08 -0.01 -0.05 -0.02 -0.16 0.01 0.00 0.01 0.02 5 1 -0.50 0.05 -0.03 -0.42 0.17 -0.10 -0.26 -0.04 0.04 6 8 -0.04 0.03 -0.05 0.02 -0.03 0.03 -0.02 0.01 -0.02 7 6 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 8 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 -0.20 0.00 9 1 0.00 -0.31 0.00 0.04 0.00 0.13 0.00 -0.18 0.00 10 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.05 0.02 11 1 0.02 -0.03 0.04 0.02 -0.22 0.17 -0.03 0.34 -0.27 12 6 0.07 0.00 -0.07 -0.01 -0.05 -0.06 0.00 0.01 0.12 13 1 -0.16 -0.01 0.23 0.21 -0.03 -0.21 0.00 0.03 -0.39 14 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 -0.05 -0.02 15 1 -0.02 -0.03 -0.04 0.02 0.22 0.17 0.03 0.34 0.27 16 6 -0.07 0.00 0.07 -0.01 0.05 -0.06 0.00 0.01 -0.12 17 1 0.16 -0.01 -0.23 0.21 0.03 -0.21 0.00 0.03 0.39 18 6 -0.03 0.00 0.00 0.02 0.05 0.02 -0.02 0.01 -0.03 19 1 0.12 0.04 0.00 -0.03 -0.06 -0.01 -0.01 -0.08 -0.05 20 1 -0.04 -0.05 -0.01 -0.15 -0.18 -0.10 0.08 -0.01 0.13 21 6 0.03 0.00 0.00 0.02 -0.05 0.02 0.02 0.01 0.03 22 1 -0.12 0.04 0.00 -0.03 0.06 -0.01 0.01 -0.08 0.05 23 1 0.04 -0.05 0.01 -0.15 0.18 -0.10 -0.08 -0.01 -0.13 43 44 45 A A A Frequencies -- 1269.8648 1284.4811 1290.7356 Red. masses -- 1.6494 1.1249 1.1238 Frc consts -- 1.5671 1.0935 1.1031 IR Inten -- 9.3141 19.1583 3.7914 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 2 6 0.02 0.07 -0.02 -0.01 -0.01 -0.01 0.02 -0.01 0.00 3 1 0.10 -0.14 -0.10 0.01 0.01 0.00 0.06 0.01 0.01 4 6 0.02 -0.07 -0.02 0.01 -0.01 0.01 0.02 0.01 0.00 5 1 0.10 0.14 -0.10 -0.01 0.01 0.00 0.06 -0.01 0.01 6 8 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 7 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 0.00 -0.05 8 1 0.02 0.00 0.00 0.00 0.14 0.00 0.70 0.00 0.10 9 1 0.02 0.00 0.04 0.00 0.15 0.00 0.12 0.00 0.65 10 6 0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 11 1 -0.05 0.09 -0.08 0.00 -0.10 0.07 -0.01 0.03 -0.03 12 6 -0.10 0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 0.02 13 1 0.43 0.01 -0.14 0.01 -0.01 0.02 -0.02 0.00 -0.03 14 6 0.01 0.00 -0.02 0.00 0.02 0.02 0.00 0.00 -0.01 15 1 -0.05 -0.09 -0.08 0.00 -0.10 -0.07 -0.01 -0.03 -0.03 16 6 -0.10 -0.01 0.07 0.02 -0.01 0.00 0.00 0.00 0.02 17 1 0.43 -0.01 -0.14 -0.01 -0.01 -0.02 -0.02 0.00 -0.03 18 6 0.00 -0.09 -0.02 -0.04 0.03 -0.02 -0.01 0.01 -0.01 19 1 0.09 0.17 0.06 0.42 -0.16 -0.14 0.05 -0.09 -0.05 20 1 0.25 0.30 0.13 0.18 -0.17 0.42 0.02 -0.07 0.09 21 6 0.00 0.09 -0.02 0.04 0.03 0.02 -0.01 -0.01 -0.01 22 1 0.09 -0.17 0.06 -0.42 -0.16 0.14 0.05 0.09 -0.05 23 1 0.25 -0.30 0.13 -0.18 -0.17 -0.42 0.02 0.07 0.09 46 47 48 A A A Frequencies -- 1293.4329 1293.8521 1296.3765 Red. masses -- 1.6118 1.1328 1.6123 Frc consts -- 1.5888 1.1173 1.5965 IR Inten -- 6.5007 22.7844 0.2074 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 2 6 0.06 0.04 0.02 0.01 -0.01 0.01 0.06 0.02 0.02 3 1 -0.07 -0.15 -0.07 -0.03 0.05 0.03 -0.29 -0.04 -0.01 4 6 -0.06 0.04 -0.02 0.01 0.01 0.01 -0.06 0.02 -0.02 5 1 0.07 -0.15 0.07 -0.03 -0.05 0.03 0.29 -0.04 0.01 6 8 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 7 6 0.00 0.10 0.00 -0.02 0.00 -0.01 0.00 0.09 0.00 8 1 0.00 -0.47 0.00 0.18 0.00 0.03 0.00 -0.35 0.00 9 1 0.00 -0.52 0.00 0.03 0.00 0.16 0.00 -0.39 0.00 10 6 0.00 0.05 -0.08 0.00 0.00 0.01 0.01 -0.03 0.07 11 1 0.01 -0.26 0.17 0.01 -0.03 0.03 -0.01 0.14 -0.08 12 6 -0.02 -0.02 0.04 0.00 0.01 -0.03 -0.01 0.00 -0.07 13 1 0.14 -0.02 0.00 0.00 0.00 0.08 -0.04 -0.01 0.04 14 6 0.00 0.05 0.08 0.00 0.00 0.01 -0.01 -0.03 -0.07 15 1 -0.01 -0.26 -0.17 0.01 0.03 0.03 0.01 0.14 0.08 16 6 0.02 -0.02 -0.04 0.00 -0.01 -0.03 0.01 0.00 0.07 17 1 -0.14 -0.02 0.00 0.00 0.00 0.08 0.04 -0.01 -0.04 18 6 -0.04 -0.04 -0.02 0.04 -0.04 0.02 0.04 0.07 0.03 19 1 0.07 0.14 0.04 -0.34 0.28 0.17 0.05 -0.28 -0.11 20 1 0.12 0.19 0.07 -0.12 0.26 -0.39 -0.13 -0.34 0.04 21 6 0.04 -0.04 0.02 0.04 0.04 0.02 -0.04 0.07 -0.03 22 1 -0.07 0.14 -0.04 -0.34 -0.28 0.17 -0.05 -0.28 0.11 23 1 -0.12 0.19 -0.07 -0.12 -0.26 -0.39 0.13 -0.34 -0.04 49 50 51 A A A Frequencies -- 1312.0940 1332.5380 1746.0182 Red. masses -- 1.7614 1.7888 8.3661 Frc consts -- 1.7866 1.8715 15.0270 IR Inten -- 19.8146 16.7205 0.0081 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 3 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 0.01 -0.01 -0.01 4 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 5 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 0.01 0.01 -0.01 6 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 9 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 0.57 -0.05 11 1 0.00 0.11 -0.13 0.02 -0.26 0.15 0.03 0.15 0.29 12 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 -0.04 0.00 13 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 0.02 0.01 0.24 14 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 -0.57 -0.05 15 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 0.03 -0.15 0.29 16 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 0.04 0.00 17 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 0.02 -0.01 0.24 18 6 0.03 0.06 -0.01 0.07 0.07 0.02 0.00 0.01 0.00 19 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 -0.01 -0.01 0.00 20 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 -0.01 0.00 21 6 0.03 -0.06 -0.01 -0.07 0.07 -0.02 0.00 -0.01 0.00 22 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 -0.01 0.01 0.00 23 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 2660.3569 2666.6081 2688.6566 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5435 4.5299 4.6514 IR Inten -- 22.5394 0.1319 66.6667 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.03 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.03 0.06 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.48 0.00 0.08 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.02 0.00 -0.05 -0.03 0.00 0.06 19 1 0.00 0.00 0.00 0.08 -0.19 0.46 -0.07 0.19 -0.46 20 1 0.00 0.00 0.00 -0.40 0.18 0.24 0.39 -0.18 -0.23 21 6 0.00 0.00 0.00 -0.02 0.00 0.05 -0.03 0.00 0.06 22 1 0.00 0.00 0.00 -0.08 -0.19 -0.46 -0.07 -0.19 -0.46 23 1 0.00 0.00 0.00 0.40 0.18 -0.24 0.39 0.18 -0.23 55 56 57 A A A Frequencies -- 2695.5709 2702.2317 2705.1025 Red. masses -- 1.0673 1.0617 1.0493 Frc consts -- 4.5693 4.5675 4.5238 IR Inten -- 17.4666 70.2739 40.8719 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 3 1 0.03 -0.28 0.64 0.02 -0.25 0.57 -0.01 0.12 -0.28 4 6 0.00 0.03 0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 5 1 -0.03 -0.28 -0.64 0.02 0.25 0.57 -0.01 -0.12 -0.28 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 8 1 0.00 0.00 0.00 -0.05 0.00 0.23 -0.09 0.00 0.43 9 1 0.00 0.00 0.00 0.37 0.00 -0.09 0.76 0.00 -0.18 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 20 1 -0.02 0.01 0.01 -0.04 0.02 0.02 0.02 -0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.01 0.01 0.03 0.00 0.00 -0.01 23 1 0.02 0.01 -0.01 -0.04 -0.02 0.02 0.02 0.01 -0.01 58 59 60 A A A Frequencies -- 2717.5412 2718.9939 2748.0758 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6806 IR Inten -- 97.7811 1.2221 27.2795 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.02 -0.04 0.00 0.04 -0.08 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.02 0.04 0.00 -0.04 -0.08 0.00 0.00 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 12 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 13 1 0.01 0.70 0.03 0.01 0.69 0.03 0.00 -0.04 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 16 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 0.00 0.00 17 1 -0.01 0.70 -0.03 0.01 -0.69 0.03 0.00 -0.04 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 19 1 0.00 -0.01 0.03 0.00 -0.02 0.04 0.05 -0.17 0.46 20 1 0.02 -0.01 -0.01 0.03 -0.02 -0.02 0.39 -0.17 -0.27 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 22 1 0.00 -0.01 -0.03 0.00 0.02 0.04 -0.05 -0.17 -0.46 23 1 -0.02 -0.01 0.01 0.03 0.02 -0.02 -0.39 -0.17 0.27 61 62 63 A A A Frequencies -- 2748.7226 2765.9750 2778.5928 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8299 4.9338 IR Inten -- 55.9935 93.7811 73.7342 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 11 1 0.00 -0.02 -0.03 0.05 0.42 0.56 0.05 0.42 0.56 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 14 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 15 1 0.00 0.02 -0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 18 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.05 0.17 -0.46 0.00 0.00 0.00 0.00 0.01 -0.02 20 1 -0.39 0.17 0.27 0.00 0.00 0.00 -0.02 0.01 0.01 21 6 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.05 -0.17 -0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 23 1 -0.39 -0.17 0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.340031543.637611699.89028 X 0.99970 0.00000 0.02439 Y 0.00000 1.00000 0.00000 Z -0.02439 0.00000 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05611 0.05095 Rotational constants (GHZ): 2.02702 1.16915 1.06168 Zero-point vibrational energy 485025.3 (Joules/Mol) 115.92384 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.66 266.13 322.38 343.52 456.86 (Kelvin) 507.14 540.92 657.92 759.25 847.75 894.40 992.71 1084.63 1132.37 1201.17 1285.76 1312.82 1330.44 1373.55 1389.45 1390.14 1422.52 1439.22 1488.89 1510.46 1528.08 1536.55 1556.50 1563.34 1595.47 1604.62 1605.10 1646.60 1648.09 1663.32 1703.52 1719.28 1746.94 1750.22 1772.99 1775.93 1821.51 1827.05 1848.08 1857.08 1860.96 1861.56 1865.19 1887.81 1917.22 2512.13 3827.66 3836.65 3868.37 3878.32 3887.90 3892.03 3909.93 3912.02 3953.86 3954.79 3979.62 3997.77 Zero-point correction= 0.184736 (Hartree/Particle) Thermal correction to Energy= 0.193007 Thermal correction to Enthalpy= 0.193951 Thermal correction to Gibbs Free Energy= 0.151864 Sum of electronic and zero-point Energies= 0.070679 Sum of electronic and thermal Energies= 0.078949 Sum of electronic and thermal Enthalpies= 0.079894 Sum of electronic and thermal Free Energies= 0.037807 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.113 34.987 88.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.336 29.025 18.374 Vibration 1 0.604 1.948 3.430 Vibration 2 0.631 1.860 2.278 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140403D-69 -69.852624 -160.841610 Total V=0 0.131837D+16 15.120038 34.815173 Vib (Bot) 0.348088D-83 -83.458311 -192.169862 Vib (Bot) 1 0.202663D+01 0.306775 0.706376 Vib (Bot) 2 0.108398D+01 0.035022 0.080641 Vib (Bot) 3 0.881286D+00 -0.054883 -0.126374 Vib (Bot) 4 0.821726D+00 -0.085273 -0.196348 Vib (Bot) 5 0.592884D+00 -0.227030 -0.522757 Vib (Bot) 6 0.522588D+00 -0.281841 -0.648962 Vib (Bot) 7 0.482269D+00 -0.316711 -0.729253 Vib (Bot) 8 0.372792D+00 -0.428533 -0.986733 Vib (Bot) 9 0.303712D+00 -0.517539 -1.191677 Vib (Bot) 10 0.256229D+00 -0.591371 -1.361682 Vib (V=0) 0.326852D+02 1.514351 3.486922 Vib (V=0) 1 0.258740D+01 0.412864 0.950654 Vib (V=0) 2 0.169374D+01 0.228847 0.526939 Vib (V=0) 3 0.151324D+01 0.179909 0.414256 Vib (V=0) 4 0.146189D+01 0.164915 0.379731 Vib (V=0) 5 0.127557D+01 0.105705 0.243394 Vib (V=0) 6 0.122326D+01 0.087517 0.201515 Vib (V=0) 7 0.119468D+01 0.077252 0.177880 Vib (V=0) 8 0.112368D+01 0.050642 0.116607 Vib (V=0) 9 0.108501D+01 0.035435 0.081592 Vib (V=0) 10 0.106183D+01 0.026055 0.059994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547151D+06 5.738107 13.212481 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000044475 -0.000049955 -0.000032879 2 6 -0.000055828 0.000036631 -0.000060724 3 1 0.000000027 -0.000012991 0.000023577 4 6 -0.000055636 -0.000036655 -0.000060864 5 1 0.000000041 0.000013023 0.000023680 6 8 0.000044598 0.000049867 -0.000032786 7 6 0.000121433 0.000000115 0.000092563 8 1 0.000033240 -0.000000014 -0.000032387 9 1 -0.000028938 -0.000000012 0.000038033 10 6 -0.000019989 -0.000006012 0.000024991 11 1 -0.000001008 -0.000000578 0.000000001 12 6 -0.000031024 0.000005562 -0.000013384 13 1 -0.000001713 0.000002392 -0.000003058 14 6 -0.000020033 0.000005961 0.000024889 15 1 -0.000000989 0.000000585 0.000000054 16 6 -0.000031137 -0.000005488 -0.000013307 17 1 -0.000001674 -0.000002443 -0.000003039 18 6 0.000003045 0.000011395 0.000010336 19 1 0.000002454 -0.000000408 0.000000851 20 1 -0.000003407 0.000001796 0.000001142 21 6 0.000003018 -0.000011394 0.000010339 22 1 0.000002449 0.000000413 0.000000834 23 1 -0.000003404 -0.000001789 0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121433 RMS 0.000029890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104563 RMS 0.000020060 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00424 0.00588 0.01010 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04089 0.04772 0.04967 0.05628 Eigenvalues --- 0.05809 0.06162 0.06204 0.06533 0.07039 Eigenvalues --- 0.07178 0.07192 0.07645 0.07919 0.08494 Eigenvalues --- 0.09004 0.09541 0.09741 0.09754 0.10041 Eigenvalues --- 0.14219 0.16119 0.18080 0.22181 0.23160 Eigenvalues --- 0.23588 0.24649 0.25110 0.25210 0.25389 Eigenvalues --- 0.25393 0.25538 0.25612 0.25892 0.26697 Eigenvalues --- 0.27423 0.28020 0.29416 0.30043 0.30078 Eigenvalues --- 0.30581 0.31569 0.33300 0.33949 0.34247 Eigenvalues --- 0.42132 0.46296 0.64207 Angle between quadratic step and forces= 64.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018865 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 2.72871 0.00010 0.00000 0.00022 0.00022 2.72893 R2 2.72092 0.00008 0.00000 0.00020 0.00020 2.72112 R3 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R4 2.94547 0.00003 0.00000 0.00008 0.00008 2.94554 R5 2.72870 0.00010 0.00000 0.00022 0.00022 2.72893 R6 2.93523 0.00005 0.00000 0.00007 0.00007 2.93529 R7 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R8 2.93523 0.00005 0.00000 0.00007 0.00007 2.93529 R9 2.72092 0.00008 0.00000 0.00020 0.00020 2.72112 R10 2.07704 -0.00004 0.00000 -0.00018 -0.00018 2.07685 R11 2.07545 -0.00004 0.00000 -0.00019 -0.00019 2.07526 R12 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R13 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R14 2.53483 0.00001 0.00000 -0.00001 -0.00001 2.53482 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R17 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R18 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R19 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R20 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R21 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R22 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R23 2.92251 0.00001 0.00000 0.00004 0.00004 2.92255 R24 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R25 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 A1 1.90012 0.00004 0.00000 0.00003 0.00003 1.90015 A2 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A3 1.81350 -0.00001 0.00000 -0.00013 -0.00013 1.81336 A4 1.95560 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A5 1.83189 -0.00001 0.00000 -0.00006 -0.00006 1.83183 A6 1.91424 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A7 1.94886 0.00003 0.00000 0.00030 0.00030 1.94916 A8 1.83189 -0.00001 0.00000 -0.00006 -0.00006 1.83183 A9 1.81350 -0.00001 0.00000 -0.00013 -0.00013 1.81336 A10 1.94886 0.00003 0.00000 0.00030 0.00030 1.94916 A11 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A12 1.91425 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A13 1.95560 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A14 1.90012 0.00004 0.00000 0.00003 0.00003 1.90015 A15 1.85504 -0.00005 0.00000 -0.00025 -0.00025 1.85478 A16 1.91523 0.00002 0.00000 0.00014 0.00014 1.91536 A17 1.87252 0.00002 0.00000 0.00013 0.00013 1.87265 A18 1.91523 0.00002 0.00000 0.00014 0.00014 1.91536 A19 1.87252 0.00002 0.00000 0.00013 0.00013 1.87265 A20 2.02534 -0.00003 0.00000 -0.00029 -0.00029 2.02505 A21 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A22 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A23 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A24 1.90120 0.00002 0.00000 0.00017 0.00017 1.90137 A25 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A26 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A27 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A28 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A29 1.94969 0.00000 0.00000 -0.00001 -0.00001 1.94969 A30 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A31 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A32 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A33 1.90120 0.00002 0.00000 0.00017 0.00017 1.90137 A34 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A35 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A36 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A37 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A38 1.94969 0.00000 0.00000 -0.00001 -0.00001 1.94969 A39 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A40 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A41 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A42 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A43 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A44 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A45 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A46 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A47 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A48 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A49 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A50 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 D1 0.25937 0.00000 0.00000 0.00038 0.00038 0.25975 D2 2.35865 0.00000 0.00000 0.00026 0.00026 2.35891 D3 -1.81340 0.00000 0.00000 0.00028 0.00028 -1.81311 D4 -0.42584 0.00001 0.00000 -0.00058 -0.00058 -0.42642 D5 1.64394 0.00000 0.00000 -0.00050 -0.00050 1.64345 D6 -2.42475 0.00000 0.00000 -0.00068 -0.00068 -2.42543 D7 1.97495 -0.00002 0.00000 -0.00021 -0.00021 1.97474 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.21232 0.00001 0.00000 0.00011 0.00011 -2.21221 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.97495 0.00002 0.00000 0.00021 0.00021 -1.97474 D12 2.09592 0.00003 0.00000 0.00032 0.00032 2.09623 D13 -2.09592 -0.00003 0.00000 -0.00032 -0.00032 -2.09623 D14 2.21232 -0.00001 0.00000 -0.00011 -0.00011 2.21221 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.35865 0.00000 0.00000 -0.00026 -0.00026 -2.35891 D17 -0.25936 0.00000 0.00000 -0.00038 -0.00038 -0.25975 D18 1.81340 0.00000 0.00000 -0.00028 -0.00028 1.81311 D19 -3.11078 -0.00001 0.00000 -0.00019 -0.00019 -3.11097 D20 -0.95245 0.00000 0.00000 -0.00008 -0.00008 -0.95253 D21 1.16239 0.00000 0.00000 -0.00012 -0.00012 1.16226 D22 0.93850 -0.00001 0.00000 -0.00010 -0.00010 0.93841 D23 3.09683 0.00000 0.00000 0.00001 0.00001 3.09684 D24 -1.07152 0.00000 0.00000 -0.00003 -0.00003 -1.07155 D25 -1.08456 -0.00001 0.00000 -0.00019 -0.00019 -1.08476 D26 1.07377 0.00000 0.00000 -0.00009 -0.00009 1.07368 D27 -3.09458 0.00000 0.00000 -0.00013 -0.00013 -3.09471 D28 1.08456 0.00001 0.00000 0.00019 0.00019 1.08476 D29 -1.07377 0.00000 0.00000 0.00009 0.00009 -1.07368 D30 3.09458 0.00000 0.00000 0.00013 0.00013 3.09471 D31 -0.93850 0.00001 0.00000 0.00009 0.00009 -0.93841 D32 -3.09683 0.00000 0.00000 -0.00001 -0.00001 -3.09684 D33 1.07152 0.00000 0.00000 0.00003 0.00003 1.07155 D34 3.11078 0.00001 0.00000 0.00019 0.00019 3.11097 D35 0.95245 0.00000 0.00000 0.00008 0.00008 0.95253 D36 -1.16239 0.00000 0.00000 0.00012 0.00012 -1.16226 D37 0.42584 -0.00001 0.00000 0.00059 0.00059 0.42642 D38 -1.64394 0.00000 0.00000 0.00050 0.00050 -1.64345 D39 2.42475 0.00000 0.00000 0.00068 0.00068 2.42543 D40 2.15193 0.00000 0.00000 0.00016 0.00016 2.15208 D41 0.01233 0.00000 0.00000 0.00007 0.00007 0.01240 D42 -2.13550 0.00001 0.00000 0.00016 0.00016 -2.13535 D43 -0.98949 0.00000 0.00000 0.00010 0.00010 -0.98939 D44 -3.12909 0.00000 0.00000 0.00002 0.00002 -3.12907 D45 1.00626 0.00001 0.00000 0.00010 0.00010 1.00636 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14140 0.00000 0.00000 -0.00006 -0.00006 -3.14146 D48 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.06438 0.00001 0.00000 0.00008 0.00008 -1.06430 D51 -3.09554 0.00001 0.00000 0.00006 0.00006 -3.09548 D52 1.07408 0.00001 0.00000 0.00004 0.00004 1.07412 D53 -3.09393 -0.00001 0.00000 -0.00006 -0.00006 -3.09398 D54 1.15810 -0.00001 0.00000 -0.00007 -0.00007 1.15803 D55 -0.95547 -0.00001 0.00000 -0.00009 -0.00009 -0.95556 D56 1.03595 0.00000 0.00000 0.00002 0.00002 1.03596 D57 -0.99521 0.00000 0.00000 0.00000 0.00000 -0.99521 D58 -3.10878 0.00000 0.00000 -0.00002 -0.00002 -3.10880 D59 0.98949 0.00000 0.00000 -0.00010 -0.00010 0.98939 D60 3.12909 0.00000 0.00000 -0.00002 -0.00002 3.12907 D61 -1.00626 -0.00001 0.00000 -0.00010 -0.00010 -1.00636 D62 -2.15193 0.00000 0.00000 -0.00015 -0.00015 -2.15208 D63 -0.01233 0.00000 0.00000 -0.00007 -0.00007 -0.01240 D64 2.13550 -0.00001 0.00000 -0.00016 -0.00016 2.13535 D65 -1.07408 -0.00001 0.00000 -0.00004 -0.00004 -1.07412 D66 1.06438 -0.00001 0.00000 -0.00008 -0.00008 1.06430 D67 3.09554 -0.00001 0.00000 -0.00006 -0.00006 3.09548 D68 0.95547 0.00001 0.00000 0.00009 0.00009 0.95556 D69 3.09393 0.00001 0.00000 0.00005 0.00005 3.09398 D70 -1.15810 0.00001 0.00000 0.00007 0.00007 -1.15803 D71 3.10878 0.00000 0.00000 0.00002 0.00002 3.10880 D72 -1.03595 0.00000 0.00000 -0.00002 -0.00002 -1.03596 D73 0.99521 0.00000 0.00000 0.00000 0.00000 0.99521 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.13353 0.00000 0.00000 0.00003 0.00003 -2.13351 D76 2.10271 0.00000 0.00000 0.00003 0.00003 2.10274 D77 2.13353 0.00000 0.00000 -0.00003 -0.00003 2.13351 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.04694 0.00000 0.00000 0.00000 0.00000 -2.04694 D80 -2.10271 0.00000 0.00000 -0.00003 -0.00003 -2.10274 D81 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000828 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.108952D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.444 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.4399 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.1061 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5587 -DE/DX = 0.0 ! ! R5 R(2,6) 1.444 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.5533 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.1061 -DE/DX = 0.0 ! ! R8 R(4,16) 1.5533 -DE/DX = 0.0001 ! ! R9 R(6,7) 1.4399 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0983 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0782 -DE/DX = 0.0 ! ! R13 R(10,12) 1.5143 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3414 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1071 -DE/DX = 0.0 ! ! R16 R(12,18) 1.5545 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0782 -DE/DX = 0.0 ! ! R18 R(14,16) 1.5143 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1071 -DE/DX = 0.0 ! ! R20 R(16,21) 1.5545 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1027 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1044 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5465 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1027 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1044 -DE/DX = 0.0 ! ! A1 A(4,1,7) 108.8688 -DE/DX = 0.0 ! ! A2 A(3,2,4) 114.2568 -DE/DX = 0.0 ! ! A3 A(3,2,6) 103.9057 -DE/DX = 0.0 ! ! A4 A(3,2,12) 112.0478 -DE/DX = 0.0 ! ! A5 A(4,2,6) 104.9593 -DE/DX = 0.0 ! ! A6 A(4,2,12) 109.6782 -DE/DX = 0.0 ! ! A7 A(6,2,12) 111.6612 -DE/DX = 0.0 ! ! A8 A(1,4,2) 104.9593 -DE/DX = 0.0 ! ! A9 A(1,4,5) 103.9057 -DE/DX = 0.0 ! ! A10 A(1,4,16) 111.6612 -DE/DX = 0.0 ! ! A11 A(2,4,5) 114.2568 -DE/DX = 0.0 ! ! A12 A(2,4,16) 109.6782 -DE/DX = 0.0 ! ! A13 A(5,4,16) 112.0478 -DE/DX = 0.0 ! ! A14 A(2,6,7) 108.8688 -DE/DX = 0.0 ! ! A15 A(1,7,6) 106.2859 -DE/DX = -0.0001 ! ! A16 A(1,7,8) 109.7345 -DE/DX = 0.0 ! ! A17 A(1,7,9) 107.2873 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.7345 -DE/DX = 0.0 ! ! A19 A(6,7,9) 107.2873 -DE/DX = 0.0 ! ! A20 A(8,7,9) 116.0433 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.0068 -DE/DX = 0.0 ! ! A22 A(11,10,14) 126.3393 -DE/DX = 0.0 ! ! A23 A(12,10,14) 114.6539 -DE/DX = 0.0 ! ! A24 A(2,12,10) 108.9308 -DE/DX = 0.0 ! ! A25 A(2,12,13) 110.4248 -DE/DX = 0.0 ! ! A26 A(2,12,18) 106.0216 -DE/DX = 0.0 ! ! A27 A(10,12,13) 112.2189 -DE/DX = 0.0 ! ! A28 A(10,12,18) 107.2818 -DE/DX = 0.0 ! ! A29 A(13,12,18) 111.7093 -DE/DX = 0.0 ! ! A30 A(10,14,15) 126.3393 -DE/DX = 0.0 ! ! A31 A(10,14,16) 114.6539 -DE/DX = 0.0 ! ! A32 A(15,14,16) 119.0067 -DE/DX = 0.0 ! ! A33 A(4,16,14) 108.9308 -DE/DX = 0.0 ! ! A34 A(4,16,17) 110.4248 -DE/DX = 0.0 ! ! A35 A(4,16,21) 106.0216 -DE/DX = 0.0 ! ! A36 A(14,16,17) 112.2189 -DE/DX = 0.0 ! ! A37 A(14,16,21) 107.2818 -DE/DX = 0.0 ! ! A38 A(17,16,21) 111.7092 -DE/DX = 0.0 ! ! A39 A(12,18,19) 110.354 -DE/DX = 0.0 ! ! A40 A(12,18,20) 109.2361 -DE/DX = 0.0 ! ! A41 A(12,18,21) 109.9 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.1817 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.8302 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.2681 -DE/DX = 0.0 ! ! A45 A(16,21,18) 109.9 -DE/DX = 0.0 ! ! A46 A(16,21,22) 110.354 -DE/DX = 0.0 ! ! A47 A(16,21,23) 109.2361 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.8302 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.2681 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.1817 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 14.8605 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 135.1407 -DE/DX = 0.0 ! ! D3 D(7,1,4,16) -103.9001 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -24.3986 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 94.1909 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -138.9278 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 113.1563 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,4,16) -126.7566 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,4,5) -113.1563 -DE/DX = 0.0 ! ! D12 D(6,2,4,16) 120.0871 -DE/DX = 0.0 ! ! D13 D(12,2,4,1) -120.0871 -DE/DX = 0.0 ! ! D14 D(12,2,4,5) 126.7566 -DE/DX = 0.0 ! ! D15 D(12,2,4,16) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -135.1407 -DE/DX = 0.0 ! ! D17 D(4,2,6,7) -14.8605 -DE/DX = 0.0 ! ! D18 D(12,2,6,7) 103.9001 -DE/DX = 0.0 ! ! D19 D(3,2,12,10) -178.2345 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -54.5713 -DE/DX = 0.0 ! ! D21 D(3,2,12,18) 66.5998 -DE/DX = 0.0 ! ! D22 D(4,2,12,10) 53.7723 -DE/DX = 0.0 ! ! D23 D(4,2,12,13) 177.4354 -DE/DX = 0.0 ! ! D24 D(4,2,12,18) -61.3934 -DE/DX = 0.0 ! ! D25 D(6,2,12,10) -62.1409 -DE/DX = 0.0 ! ! D26 D(6,2,12,13) 61.5222 -DE/DX = 0.0 ! ! D27 D(6,2,12,18) -177.3066 -DE/DX = 0.0 ! ! D28 D(1,4,16,14) 62.141 -DE/DX = 0.0 ! ! D29 D(1,4,16,17) -61.5222 -DE/DX = 0.0 ! ! D30 D(1,4,16,21) 177.3067 -DE/DX = 0.0 ! ! D31 D(2,4,16,14) -53.7722 -DE/DX = 0.0 ! ! D32 D(2,4,16,17) -177.4354 -DE/DX = 0.0 ! ! D33 D(2,4,16,21) 61.3935 -DE/DX = 0.0 ! ! D34 D(5,4,16,14) 178.2345 -DE/DX = 0.0 ! ! D35 D(5,4,16,17) 54.5713 -DE/DX = 0.0 ! ! D36 D(5,4,16,21) -66.5998 -DE/DX = 0.0 ! ! D37 D(2,6,7,1) 24.3986 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) -94.191 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) 138.9278 -DE/DX = 0.0 ! ! D40 D(11,10,12,2) 123.2963 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) 0.7064 -DE/DX = 0.0 ! ! D42 D(11,10,12,18) -122.3553 -DE/DX = 0.0 ! ! D43 D(14,10,12,2) -56.6937 -DE/DX = 0.0 ! ! D44 D(14,10,12,13) -179.2837 -DE/DX = 0.0 ! ! D45 D(14,10,12,18) 57.6547 -DE/DX = 0.0 ! ! D46 D(11,10,14,15) 0.0 -DE/DX = 0.0 ! ! D47 D(11,10,14,16) -179.9892 -DE/DX = 0.0 ! ! D48 D(12,10,14,15) 179.9892 -DE/DX = 0.0 ! ! D49 D(12,10,14,16) 0.0 -DE/DX = 0.0 ! ! D50 D(2,12,18,19) -60.9843 -DE/DX = 0.0 ! ! D51 D(2,12,18,20) -177.3612 -DE/DX = 0.0 ! ! D52 D(2,12,18,21) 61.5403 -DE/DX = 0.0 ! ! D53 D(10,12,18,19) -177.2691 -DE/DX = 0.0 ! ! D54 D(10,12,18,20) 66.354 -DE/DX = 0.0 ! ! D55 D(10,12,18,21) -54.7445 -DE/DX = 0.0 ! ! D56 D(13,12,18,19) 59.3553 -DE/DX = 0.0 ! ! D57 D(13,12,18,20) -57.0215 -DE/DX = 0.0 ! ! D58 D(13,12,18,21) -178.1201 -DE/DX = 0.0 ! ! D59 D(10,14,16,4) 56.6937 -DE/DX = 0.0 ! ! D60 D(10,14,16,17) 179.2837 -DE/DX = 0.0 ! ! D61 D(10,14,16,21) -57.6547 -DE/DX = 0.0 ! ! D62 D(15,14,16,4) -123.2964 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) -0.7064 -DE/DX = 0.0 ! ! D64 D(15,14,16,21) 122.3553 -DE/DX = 0.0 ! ! D65 D(4,16,21,18) -61.5402 -DE/DX = 0.0 ! ! D66 D(4,16,21,22) 60.9844 -DE/DX = 0.0 ! ! D67 D(4,16,21,23) 177.3612 -DE/DX = 0.0 ! ! D68 D(14,16,21,18) 54.7445 -DE/DX = 0.0 ! ! D69 D(14,16,21,22) 177.2691 -DE/DX = 0.0 ! ! D70 D(14,16,21,23) -66.354 -DE/DX = 0.0 ! ! D71 D(17,16,21,18) 178.1201 -DE/DX = 0.0 ! ! D72 D(17,16,21,22) -59.3553 -DE/DX = 0.0 ! ! D73 D(17,16,21,23) 57.0215 -DE/DX = 0.0 ! ! D74 D(12,18,21,16) 0.0 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) -122.2425 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) 120.4766 -DE/DX = 0.0 ! ! D77 D(19,18,21,16) 122.2425 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -117.2809 -DE/DX = 0.0 ! ! D80 D(20,18,21,16) -120.4766 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 117.2809 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 17:47:59 2017.