Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6740. 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 16-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- 4-1-3 exo --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25404 -1.19802 0.68517 C -1.2552 -1.33029 -0.65773 H -1.51238 -1.97614 1.3727 H -1.24529 -2.27842 -1.15355 C -0.84876 0.2187 1.08829 H -0.60944 0.27138 2.12985 C -1.9463 1.19076 0.6842 H -2.79181 1.18958 1.33995 C -2.35879 0.89533 -0.73507 H -3.23138 0.28081 -0.81158 C -1.2584 0.03306 -1.41691 H -1.50917 -0.07751 -2.45122 C 0.3433 0.80784 0.25409 H 0.26241 1.8619 0.41935 H 1.31298 0.46652 0.55095 C 0.17204 0.47339 -1.24248 H 0.48759 1.3111 -1.82863 H 0.74567 -0.38657 -1.51875 C -2.57592 2.31092 -1.29844 C -1.34123 2.59057 0.58133 O -1.97415 3.3528 -0.47521 O -3.2145 2.54604 -2.35698 O -0.40976 3.0199 1.31045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3494 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 1.5277 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,11) 1.5605 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.5208 estimate D2E/DX2 ! ! R8 R(5,13) 1.5697 estimate D2E/DX2 ! ! R9 R(7,8) 1.07 estimate D2E/DX2 ! ! R10 R(7,9) 1.5072 estimate D2E/DX2 ! ! R11 R(7,20) 1.5285 estimate D2E/DX2 ! ! R12 R(9,10) 1.07 estimate D2E/DX2 ! ! R13 R(9,11) 1.5554 estimate D2E/DX2 ! ! R14 R(9,19) 1.539 estimate D2E/DX2 ! ! R15 R(11,12) 1.07 estimate D2E/DX2 ! ! R16 R(11,16) 1.5068 estimate D2E/DX2 ! ! R17 R(13,14) 1.07 estimate D2E/DX2 ! ! R18 R(13,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,16) 1.543 estimate D2E/DX2 ! ! R20 R(16,17) 1.07 estimate D2E/DX2 ! ! R21 R(16,18) 1.07 estimate D2E/DX2 ! ! R22 R(19,21) 1.4579 estimate D2E/DX2 ! ! R23 R(19,22) 1.2584 estimate D2E/DX2 ! ! R24 R(20,21) 1.4484 estimate D2E/DX2 ! ! R25 R(20,23) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,3) 124.6091 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.7156 estimate D2E/DX2 ! ! A3 A(3,1,5) 124.672 estimate D2E/DX2 ! ! A4 A(1,2,4) 123.2297 estimate D2E/DX2 ! ! A5 A(1,2,11) 113.4866 estimate D2E/DX2 ! ! A6 A(4,2,11) 123.2812 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.2145 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.3405 estimate D2E/DX2 ! ! A9 A(1,5,13) 114.1598 estimate D2E/DX2 ! ! A10 A(6,5,7) 112.8674 estimate D2E/DX2 ! ! A11 A(6,5,13) 109.2065 estimate D2E/DX2 ! ! A12 A(7,5,13) 99.6109 estimate D2E/DX2 ! ! A13 A(5,7,8) 113.9993 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.81 estimate D2E/DX2 ! ! A15 A(5,7,20) 108.5163 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.1379 estimate D2E/DX2 ! ! A17 A(8,7,20) 110.7981 estimate D2E/DX2 ! ! A18 A(9,7,20) 102.9721 estimate D2E/DX2 ! ! A19 A(7,9,10) 113.771 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.137 estimate D2E/DX2 ! ! A21 A(7,9,19) 101.7135 estimate D2E/DX2 ! ! A22 A(10,9,11) 103.1334 estimate D2E/DX2 ! ! A23 A(10,9,19) 112.7709 estimate D2E/DX2 ! ! A24 A(11,9,19) 116.6965 estimate D2E/DX2 ! ! A25 A(2,11,9) 105.8138 estimate D2E/DX2 ! ! A26 A(2,11,12) 112.3628 estimate D2E/DX2 ! ! A27 A(2,11,16) 101.3644 estimate D2E/DX2 ! ! A28 A(9,11,12) 108.3744 estimate D2E/DX2 ! ! A29 A(9,11,16) 117.314 estimate D2E/DX2 ! ! A30 A(12,11,16) 111.3823 estimate D2E/DX2 ! ! A31 A(5,13,14) 103.3107 estimate D2E/DX2 ! ! A32 A(5,13,15) 114.9011 estimate D2E/DX2 ! ! A33 A(5,13,16) 110.4749 estimate D2E/DX2 ! ! A34 A(14,13,15) 109.8708 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.789 estimate D2E/DX2 ! ! A36 A(15,13,16) 107.4898 estimate D2E/DX2 ! ! A37 A(11,16,13) 106.3189 estimate D2E/DX2 ! ! A38 A(11,16,17) 116.4446 estimate D2E/DX2 ! ! A39 A(11,16,18) 104.1335 estimate D2E/DX2 ! ! A40 A(13,16,17) 109.201 estimate D2E/DX2 ! ! A41 A(13,16,18) 111.415 estimate D2E/DX2 ! ! A42 A(17,16,18) 109.2493 estimate D2E/DX2 ! ! A43 A(9,19,21) 113.1052 estimate D2E/DX2 ! ! A44 A(9,19,22) 123.4621 estimate D2E/DX2 ! ! A45 A(21,19,22) 123.4314 estimate D2E/DX2 ! ! A46 A(7,20,21) 110.9816 estimate D2E/DX2 ! ! A47 A(7,20,23) 124.5051 estimate D2E/DX2 ! ! A48 A(21,20,23) 124.5109 estimate D2E/DX2 ! ! A49 A(19,21,20) 102.4856 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -17.7611 estimate D2E/DX2 ! ! D2 D(3,1,2,11) 162.7996 estimate D2E/DX2 ! ! D3 D(5,1,2,4) 162.8756 estimate D2E/DX2 ! ! D4 D(5,1,2,11) -16.5637 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -165.9162 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 68.7724 estimate D2E/DX2 ! ! D7 D(2,1,5,13) -41.799 estimate D2E/DX2 ! ! D8 D(3,1,5,6) 14.721 estimate D2E/DX2 ! ! D9 D(3,1,5,7) -110.5904 estimate D2E/DX2 ! ! D10 D(3,1,5,13) 138.8382 estimate D2E/DX2 ! ! D11 D(1,2,11,9) -47.2863 estimate D2E/DX2 ! ! D12 D(1,2,11,12) -165.372 estimate D2E/DX2 ! ! D13 D(1,2,11,16) 75.6279 estimate D2E/DX2 ! ! D14 D(4,2,11,9) 133.2747 estimate D2E/DX2 ! ! D15 D(4,2,11,12) 15.189 estimate D2E/DX2 ! ! D16 D(4,2,11,16) -103.8111 estimate D2E/DX2 ! ! D17 D(1,5,7,8) 77.6997 estimate D2E/DX2 ! ! D18 D(1,5,7,9) -46.957 estimate D2E/DX2 ! ! D19 D(1,5,7,20) -158.3133 estimate D2E/DX2 ! ! D20 D(6,5,7,8) -46.6499 estimate D2E/DX2 ! ! D21 D(6,5,7,9) -171.3067 estimate D2E/DX2 ! ! D22 D(6,5,7,20) 77.337 estimate D2E/DX2 ! ! D23 D(13,5,7,8) -162.3419 estimate D2E/DX2 ! ! D24 D(13,5,7,9) 73.0013 estimate D2E/DX2 ! ! D25 D(13,5,7,20) -38.3549 estimate D2E/DX2 ! ! D26 D(1,5,13,14) 161.0971 estimate D2E/DX2 ! ! D27 D(1,5,13,15) -79.2392 estimate D2E/DX2 ! ! D28 D(1,5,13,16) 42.5645 estimate D2E/DX2 ! ! D29 D(6,5,13,14) -73.7161 estimate D2E/DX2 ! ! D30 D(6,5,13,15) 45.9476 estimate D2E/DX2 ! ! D31 D(6,5,13,16) 167.7513 estimate D2E/DX2 ! ! D32 D(7,5,13,14) 44.7313 estimate D2E/DX2 ! ! D33 D(7,5,13,15) 164.395 estimate D2E/DX2 ! ! D34 D(7,5,13,16) -73.8013 estimate D2E/DX2 ! ! D35 D(5,7,9,10) 97.327 estimate D2E/DX2 ! ! D36 D(5,7,9,11) -17.2328 estimate D2E/DX2 ! ! D37 D(5,7,9,19) -141.1231 estimate D2E/DX2 ! ! D38 D(8,7,9,10) -28.9979 estimate D2E/DX2 ! ! D39 D(8,7,9,11) -143.5576 estimate D2E/DX2 ! ! D40 D(8,7,9,19) 92.5521 estimate D2E/DX2 ! ! D41 D(20,7,9,10) -147.6652 estimate D2E/DX2 ! ! D42 D(20,7,9,11) 97.7751 estimate D2E/DX2 ! ! D43 D(20,7,9,19) -26.1152 estimate D2E/DX2 ! ! D44 D(5,7,20,21) 145.7526 estimate D2E/DX2 ! ! D45 D(5,7,20,23) -33.7156 estimate D2E/DX2 ! ! D46 D(8,7,20,21) -88.3711 estimate D2E/DX2 ! ! D47 D(8,7,20,23) 92.1607 estimate D2E/DX2 ! ! D48 D(9,7,20,21) 30.5332 estimate D2E/DX2 ! ! D49 D(9,7,20,23) -148.9351 estimate D2E/DX2 ! ! D50 D(7,9,11,2) 65.5128 estimate D2E/DX2 ! ! D51 D(7,9,11,12) -173.7729 estimate D2E/DX2 ! ! D52 D(7,9,11,16) -46.6212 estimate D2E/DX2 ! ! D53 D(10,9,11,2) -55.758 estimate D2E/DX2 ! ! D54 D(10,9,11,12) 64.9563 estimate D2E/DX2 ! ! D55 D(10,9,11,16) -167.8919 estimate D2E/DX2 ! ! D56 D(19,9,11,2) -179.9658 estimate D2E/DX2 ! ! D57 D(19,9,11,12) -59.2515 estimate D2E/DX2 ! ! D58 D(19,9,11,16) 67.9003 estimate D2E/DX2 ! ! D59 D(7,9,19,21) 16.2965 estimate D2E/DX2 ! ! D60 D(7,9,19,22) -163.2939 estimate D2E/DX2 ! ! D61 D(10,9,19,21) 138.5376 estimate D2E/DX2 ! ! D62 D(10,9,19,22) -41.0528 estimate D2E/DX2 ! ! D63 D(11,9,19,21) -102.3245 estimate D2E/DX2 ! ! D64 D(11,9,19,22) 78.0852 estimate D2E/DX2 ! ! D65 D(2,11,16,13) -68.9411 estimate D2E/DX2 ! ! D66 D(2,11,16,17) 169.1644 estimate D2E/DX2 ! ! D67 D(2,11,16,18) 48.8368 estimate D2E/DX2 ! ! D68 D(9,11,16,13) 45.6817 estimate D2E/DX2 ! ! D69 D(9,11,16,17) -76.2128 estimate D2E/DX2 ! ! D70 D(9,11,16,18) 163.4597 estimate D2E/DX2 ! ! D71 D(12,11,16,13) 171.3588 estimate D2E/DX2 ! ! D72 D(12,11,16,17) 49.4643 estimate D2E/DX2 ! ! D73 D(12,11,16,18) -70.8633 estimate D2E/DX2 ! ! D74 D(5,13,16,11) 15.2624 estimate D2E/DX2 ! ! D75 D(5,13,16,17) 141.6556 estimate D2E/DX2 ! ! D76 D(5,13,16,18) -97.5757 estimate D2E/DX2 ! ! D77 D(14,13,16,11) -98.6053 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 27.7879 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 148.5566 estimate D2E/DX2 ! ! D80 D(15,13,16,11) 141.3405 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -92.2664 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 28.5023 estimate D2E/DX2 ! ! D83 D(9,19,21,20) 1.8108 estimate D2E/DX2 ! ! D84 D(22,19,21,20) -178.5987 estimate D2E/DX2 ! ! D85 D(7,20,21,19) -19.8725 estimate D2E/DX2 ! ! D86 D(23,20,21,19) 159.5958 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254045 -1.198025 0.685169 2 6 0 -1.255204 -1.330285 -0.657727 3 1 0 -1.512384 -1.976138 1.372701 4 1 0 -1.245286 -2.278422 -1.153548 5 6 0 -0.848765 0.218696 1.088294 6 1 0 -0.609441 0.271380 2.129854 7 6 0 -1.946300 1.190758 0.684199 8 1 0 -2.791809 1.189576 1.339954 9 6 0 -2.358795 0.895325 -0.735074 10 1 0 -3.231384 0.280805 -0.811578 11 6 0 -1.258396 0.033063 -1.416913 12 1 0 -1.509172 -0.077513 -2.451217 13 6 0 0.343302 0.807837 0.254092 14 1 0 0.262405 1.861898 0.419351 15 1 0 1.312982 0.466522 0.550954 16 6 0 0.172037 0.473388 -1.242485 17 1 0 0.487589 1.311099 -1.828631 18 1 0 0.745667 -0.386568 -1.518754 19 6 0 -2.575921 2.310922 -1.298442 20 6 0 -1.341226 2.590574 0.581326 21 8 0 -1.974150 3.352798 -0.475212 22 8 0 -3.214501 2.546044 -2.356980 23 8 0 -0.409759 3.019898 1.310449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349394 0.000000 3 H 1.070000 2.146137 0.000000 4 H 2.132655 1.070000 2.558251 0.000000 5 C 1.527697 2.369203 2.310536 3.379154 0.000000 6 H 2.159115 3.279169 2.537701 4.205534 1.070000 7 C 2.487067 2.938374 3.269794 3.987975 1.520783 8 H 2.914463 3.563928 3.414637 4.542718 2.186632 9 C 2.760376 2.485405 3.661206 3.389350 2.462252 10 H 2.887397 2.554324 3.580478 3.257479 3.047990 11 C 2.436051 1.560478 3.447223 2.326477 2.545254 12 H 3.340292 2.202395 4.269324 2.568575 3.612757 13 C 2.600159 2.821029 3.527801 3.745672 1.569715 14 H 3.425406 3.695033 4.334660 4.678610 2.093393 15 H 3.062410 3.359316 3.824206 4.121259 2.241272 16 C 2.922872 2.373224 3.959375 3.096639 2.557231 17 H 3.955778 3.374204 5.005432 4.042678 3.389341 18 H 3.084572 2.373911 3.998255 2.770628 3.115326 19 C 4.242025 3.925965 5.161879 4.780550 3.613445 20 C 3.791024 4.112881 4.637934 5.169731 2.474943 21 O 4.751318 4.741462 5.659114 5.718568 3.678809 22 O 5.207313 4.663929 6.103921 5.348039 4.783635 23 O 4.346799 4.848978 5.116643 5.902676 2.844084 6 7 8 9 10 6 H 0.000000 7 C 2.173101 0.000000 8 H 2.495948 1.070000 0.000000 9 C 3.414287 1.507238 2.140052 0.000000 10 H 3.940393 2.171820 2.376590 1.070000 0.000000 11 C 3.613516 2.495624 3.359939 1.555403 2.078578 12 H 4.681608 3.410341 4.198053 2.147888 2.404750 13 C 2.171172 2.360911 3.339722 2.878790 3.767200 14 H 2.493127 2.323565 3.260023 3.022855 4.027606 15 H 2.495338 3.341435 4.242008 3.914036 4.747867 16 C 3.467590 2.951962 3.995784 2.615455 3.435992 17 H 4.237227 3.500373 4.561704 3.077440 3.990822 18 H 3.947348 3.819378 4.813540 3.448926 4.094193 19 C 4.447470 2.362637 2.874918 1.538974 2.188160 20 C 2.883073 1.528458 2.154647 2.375336 3.293617 21 O 4.259570 2.453452 2.939885 2.500930 3.336303 22 O 5.664990 3.562850 3.960555 2.467323 2.742236 23 O 2.875004 2.469595 3.004182 3.535069 4.468467 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.440895 3.396204 0.000000 14 H 3.004886 3.891011 1.070000 0.000000 15 H 3.266859 4.156146 1.070000 1.751600 0.000000 16 C 1.506801 2.142659 1.543026 2.167447 2.125611 17 H 2.202578 2.510560 2.147517 2.325406 2.656503 18 H 2.050056 2.459532 2.175198 3.007556 2.309394 19 C 2.634112 2.858578 3.632009 3.347914 4.684617 20 C 3.246642 4.042674 2.474444 1.768853 3.399609 21 O 3.524165 3.985955 3.518422 2.832879 4.493199 22 O 3.320413 3.130508 4.743103 4.501661 5.768760 23 O 4.132780 4.995277 2.564411 1.608360 3.172443 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.744907 0.000000 19 C 3.306196 3.265859 4.284616 0.000000 20 C 3.177850 3.284740 4.198671 2.266319 0.000000 21 O 3.672306 3.472814 4.740173 1.457855 1.448395 22 O 4.123911 3.938237 4.998576 1.258400 3.484937 23 O 3.652488 3.684976 4.576397 3.464277 1.258400 21 22 23 21 O 0.000000 22 O 2.393821 0.000000 23 O 2.397233 4.641245 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348002 -0.165521 -0.953783 2 6 0 -2.161370 -1.260328 -0.187343 3 1 0 -3.095871 -0.075997 -1.713768 4 1 0 -2.898165 -2.027539 -0.071499 5 6 0 -1.335523 0.921896 -0.598438 6 1 0 -1.618360 1.865622 -1.015911 7 6 0 0.053361 0.477269 -1.029818 8 1 0 0.235764 0.576870 -2.079441 9 6 0 0.273322 -0.941867 -0.572176 10 1 0 0.085433 -1.673461 -1.330047 11 6 0 -0.772920 -1.292033 0.524200 12 1 0 -0.538836 -2.259350 0.917139 13 6 0 -1.089469 1.091823 0.942532 14 1 0 -0.155536 1.612105 0.986977 15 1 0 -1.841627 1.649813 1.460032 16 6 0 -0.981488 -0.286799 1.627130 17 1 0 -0.225911 -0.245814 2.383651 18 1 0 -1.910702 -0.575973 2.071921 19 6 0 1.747996 -0.903713 -0.133629 20 6 0 1.086907 1.262222 -0.222468 21 8 0 2.254070 0.450491 0.054426 22 8 0 2.447973 -1.935403 0.037305 23 8 0 0.938822 2.451916 0.159983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2903170 0.9178971 0.6872807 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.0305690986 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.36D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.608352708 A.U. after 17 cycles NFock= 17 Conv=0.20D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56696 -20.49303 -20.49200 -11.38516 -11.37706 Alpha occ. eigenvalues -- -11.23194 -11.22901 -11.21220 -11.20354 -11.19996 Alpha occ. eigenvalues -- -11.19701 -11.17454 -11.15372 -1.48643 -1.41800 Alpha occ. eigenvalues -- -1.37614 -1.22014 -1.09732 -1.06404 -1.03833 Alpha occ. eigenvalues -- -0.92978 -0.88122 -0.84699 -0.82549 -0.79437 Alpha occ. eigenvalues -- -0.74772 -0.72462 -0.69469 -0.68655 -0.65834 Alpha occ. eigenvalues -- -0.64198 -0.62584 -0.61371 -0.60982 -0.60185 Alpha occ. eigenvalues -- -0.58031 -0.56093 -0.55325 -0.54253 -0.49669 Alpha occ. eigenvalues -- -0.49039 -0.48201 -0.46079 -0.45209 -0.44648 Alpha occ. eigenvalues -- -0.41893 -0.36361 Alpha virt. eigenvalues -- 0.10641 0.11679 0.14680 0.23865 0.27425 Alpha virt. eigenvalues -- 0.28717 0.29838 0.30310 0.31589 0.32183 Alpha virt. eigenvalues -- 0.33429 0.33942 0.35460 0.36517 0.37309 Alpha virt. eigenvalues -- 0.37846 0.38910 0.40816 0.42850 0.43362 Alpha virt. eigenvalues -- 0.47324 0.48242 0.54026 0.54832 0.56733 Alpha virt. eigenvalues -- 0.59345 0.64307 0.66193 0.84598 0.89738 Alpha virt. eigenvalues -- 0.91308 0.95059 0.96462 0.96781 0.98527 Alpha virt. eigenvalues -- 0.99548 1.00050 1.01210 1.02048 1.02929 Alpha virt. eigenvalues -- 1.03833 1.05935 1.06632 1.08108 1.09046 Alpha virt. eigenvalues -- 1.12246 1.14639 1.16632 1.17547 1.21269 Alpha virt. eigenvalues -- 1.25802 1.26574 1.29371 1.31304 1.32272 Alpha virt. eigenvalues -- 1.34392 1.34893 1.37903 1.38914 1.39820 Alpha virt. eigenvalues -- 1.40899 1.42299 1.46135 1.51705 1.58046 Alpha virt. eigenvalues -- 1.63847 1.65746 1.68034 1.74110 1.82313 Alpha virt. eigenvalues -- 1.85504 1.91736 1.94001 1.95278 1.96683 Alpha virt. eigenvalues -- 1.99646 2.02855 2.05435 2.11517 2.11847 Alpha virt. eigenvalues -- 2.17664 2.26819 2.47792 2.54097 2.74203 Alpha virt. eigenvalues -- 2.86074 3.30350 3.45807 3.63171 3.75205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.337810 0.484194 0.400322 -0.035518 0.278939 -0.029785 2 C 0.484194 5.388921 -0.032344 0.400431 -0.112598 0.002928 3 H 0.400322 -0.032344 0.409469 -0.001065 -0.025325 -0.001292 4 H -0.035518 0.400431 -0.001065 0.412960 0.003180 -0.000043 5 C 0.278939 -0.112598 -0.025325 0.003180 5.756453 0.410074 6 H -0.029785 0.002928 -0.001292 -0.000043 0.410074 0.423382 7 C -0.104284 0.012532 0.001417 -0.000115 0.112046 -0.035420 8 H -0.000422 0.000011 0.000041 0.000003 -0.019982 -0.001887 9 C -0.004873 -0.098830 0.000069 0.001204 -0.049765 0.003287 10 H 0.003656 -0.004122 -0.000077 0.000173 0.002185 -0.000034 11 C -0.104298 0.325654 0.002462 -0.024480 -0.075949 -0.000193 12 H 0.002813 -0.027825 -0.000023 -0.001575 -0.000575 0.000006 13 C -0.065557 -0.005337 0.000532 0.000101 0.244697 -0.030649 14 H 0.003176 0.000313 -0.000002 0.000000 -0.054965 -0.000885 15 H 0.000499 0.000422 0.000006 -0.000002 -0.028549 -0.002215 16 C 0.013801 -0.154022 -0.000062 0.001104 -0.064111 0.002781 17 H -0.000403 0.004951 0.000002 -0.000022 0.004193 -0.000032 18 H 0.001274 -0.007549 -0.000028 0.000562 0.001762 -0.000056 19 C -0.000063 0.003484 0.000001 -0.000007 0.006049 -0.000078 20 C 0.005957 -0.001055 -0.000020 0.000003 -0.065459 -0.000454 21 O -0.000027 -0.000021 0.000000 0.000000 0.002440 0.000016 22 O 0.000000 -0.000014 0.000000 0.000000 -0.000024 0.000000 23 O 0.000033 -0.000002 0.000000 0.000000 0.013560 0.002371 7 8 9 10 11 12 1 C -0.104284 -0.000422 -0.004873 0.003656 -0.104298 0.002813 2 C 0.012532 0.000011 -0.098830 -0.004122 0.325654 -0.027825 3 H 0.001417 0.000041 0.000069 -0.000077 0.002462 -0.000023 4 H -0.000115 0.000003 0.001204 0.000173 -0.024480 -0.001575 5 C 0.112046 -0.019982 -0.049765 0.002185 -0.075949 -0.000575 6 H -0.035420 -0.001887 0.003287 -0.000034 -0.000193 0.000006 7 C 6.337179 0.400575 0.015067 -0.032927 -0.061171 0.003943 8 H 0.400575 0.372665 -0.035096 -0.002520 0.002546 -0.000033 9 C 0.015067 -0.035096 6.143331 0.392976 0.208826 -0.046603 10 H -0.032927 -0.002520 0.392976 0.382677 -0.037752 -0.001029 11 C -0.061171 0.002546 0.208826 -0.037752 5.705044 0.408733 12 H 0.003943 -0.000033 -0.046603 -0.001029 0.408733 0.433510 13 C -0.158652 0.003528 0.004943 -0.000108 -0.083504 0.003725 14 H -0.005748 0.000377 0.001071 -0.000037 0.002719 -0.000083 15 H 0.003876 -0.000034 -0.000214 0.000001 0.004566 -0.000055 16 C 0.004660 -0.000239 -0.070638 0.003048 0.191202 -0.031942 17 H -0.000110 0.000002 -0.000013 -0.000043 -0.035581 -0.002293 18 H -0.000359 0.000003 0.004868 -0.000050 -0.059733 -0.001650 19 C -0.091059 0.002105 0.136599 -0.022821 -0.048135 -0.000394 20 C 0.116479 -0.027571 -0.100755 0.003119 0.009997 -0.000104 21 O -0.074104 0.000222 -0.067943 0.000676 0.000390 0.000032 22 O 0.002517 0.000014 -0.072288 -0.001044 -0.000301 0.001587 23 O -0.081921 -0.000329 0.002254 -0.000013 0.000038 0.000001 13 14 15 16 17 18 1 C -0.065557 0.003176 0.000499 0.013801 -0.000403 0.001274 2 C -0.005337 0.000313 0.000422 -0.154022 0.004951 -0.007549 3 H 0.000532 -0.000002 0.000006 -0.000062 0.000002 -0.000028 4 H 0.000101 0.000000 -0.000002 0.001104 -0.000022 0.000562 5 C 0.244697 -0.054965 -0.028549 -0.064111 0.004193 0.001762 6 H -0.030649 -0.000885 -0.002215 0.002781 -0.000032 -0.000056 7 C -0.158652 -0.005748 0.003876 0.004660 -0.000110 -0.000359 8 H 0.003528 0.000377 -0.000034 -0.000239 0.000002 0.000003 9 C 0.004943 0.001071 -0.000214 -0.070638 -0.000013 0.004868 10 H -0.000108 -0.000037 0.000001 0.003048 -0.000043 -0.000050 11 C -0.083504 0.002719 0.004566 0.191202 -0.035581 -0.059733 12 H 0.003725 -0.000083 -0.000055 -0.031942 -0.002293 -0.001650 13 C 5.814242 0.340620 0.403300 0.190882 -0.044931 -0.038178 14 H 0.340620 0.440324 -0.013184 -0.040745 -0.001752 0.001678 15 H 0.403300 -0.013184 0.448139 -0.042813 0.001124 -0.004354 16 C 0.190882 -0.040745 -0.042813 5.576830 0.397364 0.402749 17 H -0.044931 -0.001752 0.001124 0.397364 0.472305 -0.021326 18 H -0.038178 0.001678 -0.004354 0.402749 -0.021326 0.480573 19 C 0.002185 -0.000433 0.000009 0.001668 0.000558 -0.000074 20 C -0.054749 -0.026339 0.000283 0.006114 0.000253 -0.000090 21 O -0.001000 -0.001694 -0.000007 0.000566 0.000082 0.000003 22 O 0.000006 0.000002 0.000000 -0.000080 -0.000002 -0.000001 23 O -0.063120 0.029137 0.000392 0.000868 0.000064 -0.000010 19 20 21 22 23 1 C -0.000063 0.005957 -0.000027 0.000000 0.000033 2 C 0.003484 -0.001055 -0.000021 -0.000014 -0.000002 3 H 0.000001 -0.000020 0.000000 0.000000 0.000000 4 H -0.000007 0.000003 0.000000 0.000000 0.000000 5 C 0.006049 -0.065459 0.002440 -0.000024 0.013560 6 H -0.000078 -0.000454 0.000016 0.000000 0.002371 7 C -0.091059 0.116479 -0.074104 0.002517 -0.081921 8 H 0.002105 -0.027571 0.000222 0.000014 -0.000329 9 C 0.136599 -0.100755 -0.067943 -0.072288 0.002254 10 H -0.022821 0.003119 0.000676 -0.001044 -0.000013 11 C -0.048135 0.009997 0.000390 -0.000301 0.000038 12 H -0.000394 -0.000104 0.000032 0.001587 0.000001 13 C 0.002185 -0.054749 -0.001000 0.000006 -0.063120 14 H -0.000433 -0.026339 -0.001694 0.000002 0.029137 15 H 0.000009 0.000283 -0.000007 0.000000 0.000392 16 C 0.001668 0.006114 0.000566 -0.000080 0.000868 17 H 0.000558 0.000253 0.000082 -0.000002 0.000064 18 H -0.000074 -0.000090 0.000003 -0.000001 -0.000010 19 C 4.547010 -0.097473 0.192502 0.517533 -0.000875 20 C -0.097473 4.697811 0.205603 -0.000781 0.471406 21 O 0.192502 0.205603 8.420392 -0.030177 -0.030217 22 O 0.517533 -0.000781 -0.030177 8.136526 -0.000001 23 O -0.000875 0.471406 -0.030217 -0.000001 8.222078 Mulliken charges: 1 1 C -0.187245 2 C -0.180122 3 H 0.245917 4 H 0.243107 5 C -0.338276 6 H 0.258177 7 C -0.364420 8 H 0.306020 9 C -0.367478 10 H 0.314065 11 C -0.331080 12 H 0.259833 13 C -0.462978 14 H 0.326450 15 H 0.228809 16 C -0.388984 17 H 0.225608 18 H 0.239987 19 C 0.851708 20 C 0.857823 21 O -0.617735 22 O -0.553471 23 O -0.565714 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058672 2 C 0.062985 5 C -0.080099 7 C -0.058400 9 C -0.053413 11 C -0.071247 13 C 0.092281 16 C 0.076611 19 C 0.851708 20 C 0.857823 21 O -0.617735 22 O -0.553471 23 O -0.565714 Electronic spatial extent (au): = 1811.7214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7494 Y= -1.3299 Z= -1.9953 Tot= 5.3204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.3553 YY= -87.2539 ZZ= -71.1604 XY= 3.8039 XZ= -1.4325 YZ= -2.2948 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7654 YY= -5.6640 ZZ= 10.4295 XY= 3.8039 XZ= -1.4325 YZ= -2.2948 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.1317 YYY= -13.3141 ZZZ= -2.9848 XYY= -22.9135 XXY= 10.2618 XXZ= -8.5324 XZZ= 6.4796 YZZ= 2.7124 YYZ= -3.1991 XYZ= 1.0610 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1251.2474 YYYY= -844.8139 ZZZZ= -359.8515 XXXY= 48.3754 XXXZ= 9.8829 YYYX= 10.0494 YYYZ= -10.3894 ZZZX= 3.9058 ZZZY= -1.6035 XXYY= -357.8019 XXZZ= -240.2380 YYZZ= -183.2233 XXYZ= -3.6724 YYXZ= -7.8495 ZZXY= -6.2375 N-N= 8.370305690986D+02 E-N=-3.090765915427D+03 KE= 6.041831364877D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011586678 0.012328872 -0.048583454 2 6 -0.022407585 0.010834589 0.031066432 3 1 0.013938225 -0.001321785 0.003269637 4 1 -0.011513361 0.001289324 -0.005914087 5 6 0.006729931 -0.000304798 0.008872804 6 1 -0.001539046 0.004013021 0.007885925 7 6 0.004376312 0.006912277 -0.000826549 8 1 -0.006039418 0.005354246 0.008560934 9 6 0.012396049 0.014259457 -0.000319293 10 1 -0.012931396 0.010139549 -0.001206627 11 6 -0.002118678 -0.025048511 -0.007311320 12 1 -0.003526128 -0.005267601 -0.007738542 13 6 0.019514850 -0.029820896 -0.012788893 14 1 0.044973565 -0.040139774 -0.012984849 15 1 0.004781106 -0.004866062 0.011913818 16 6 0.001424500 0.011703784 0.015183806 17 1 -0.001429154 0.007547627 -0.010000203 18 1 0.013304002 -0.000970372 -0.003138618 19 6 -0.056594568 0.019038126 -0.100827487 20 6 0.018078473 0.071742917 0.065486589 21 8 0.008014446 -0.075139901 0.010624916 22 8 0.060031930 -0.005640072 0.095907980 23 8 -0.101050733 0.013355982 -0.047132918 ------------------------------------------------------------------- Cartesian Forces: Max 0.101050733 RMS 0.031238935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112192940 RMS 0.023529109 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00412 0.00474 0.00546 0.00705 0.00881 Eigenvalues --- 0.00909 0.01420 0.01647 0.02202 0.02682 Eigenvalues --- 0.03323 0.03592 0.04023 0.04374 0.04472 Eigenvalues --- 0.05054 0.05070 0.05180 0.05327 0.05749 Eigenvalues --- 0.05842 0.06445 0.07123 0.07242 0.07552 Eigenvalues --- 0.07852 0.08321 0.09180 0.09402 0.10639 Eigenvalues --- 0.12414 0.15199 0.15999 0.15999 0.18605 Eigenvalues --- 0.21285 0.23777 0.24512 0.24998 0.24999 Eigenvalues --- 0.25212 0.25490 0.26430 0.27814 0.28670 Eigenvalues --- 0.28825 0.29348 0.30214 0.35658 0.36973 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.49727 0.80209 0.80209 RFO step: Lambda=-2.10337272D-01 EMin= 4.12086561D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.10594416 RMS(Int)= 0.00427650 Iteration 2 RMS(Cart)= 0.00550521 RMS(Int)= 0.00058178 Iteration 3 RMS(Cart)= 0.00002215 RMS(Int)= 0.00058155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54999 -0.04066 0.00000 -0.03146 -0.03138 2.51861 R2 2.02201 -0.00030 0.00000 -0.00031 -0.00031 2.02170 R3 2.88693 -0.00606 0.00000 -0.00474 -0.00482 2.88211 R4 2.02201 0.00149 0.00000 0.00150 0.00150 2.02351 R5 2.94888 -0.02353 0.00000 -0.03206 -0.03201 2.91687 R6 2.02201 0.00753 0.00000 0.00758 0.00758 2.02959 R7 2.87386 0.07023 0.00000 0.08486 0.08523 2.95910 R8 2.96633 0.03661 0.00000 0.04413 0.04406 3.01039 R9 2.02201 0.01001 0.00000 0.01008 0.01008 2.03209 R10 2.84827 0.03870 0.00000 0.04814 0.04806 2.89633 R11 2.88837 0.02106 0.00000 0.02587 0.02534 2.91370 R12 2.02201 0.00481 0.00000 0.00484 0.00484 2.02685 R13 2.93929 0.02270 0.00000 0.02530 0.02512 2.96440 R14 2.90824 -0.00847 0.00000 -0.01232 -0.01218 2.89606 R15 2.02201 0.00885 0.00000 0.00891 0.00891 2.03092 R16 2.84744 0.02727 0.00000 0.03007 0.02989 2.87733 R17 2.02201 -0.04495 0.00000 -0.04525 -0.04525 1.97675 R18 2.02201 0.00919 0.00000 0.00925 0.00925 2.03126 R19 2.91590 0.00926 0.00000 0.00867 0.00826 2.92416 R20 2.02201 0.01097 0.00000 0.01104 0.01104 2.03305 R21 2.02201 0.00872 0.00000 0.00878 0.00878 2.03079 R22 2.75495 -0.04277 0.00000 -0.04537 -0.04471 2.71023 R23 2.37803 -0.11219 0.00000 -0.06500 -0.06500 2.31303 R24 2.73707 -0.05511 0.00000 -0.05361 -0.05330 2.68377 R25 2.37803 -0.09755 0.00000 -0.05652 -0.05652 2.32151 A1 2.17484 -0.00691 0.00000 -0.00859 -0.00813 2.16671 A2 1.93235 0.02173 0.00000 0.02973 0.02884 1.96119 A3 2.17594 -0.01481 0.00000 -0.02116 -0.02072 2.15522 A4 2.15076 0.00397 0.00000 0.01005 0.01048 2.16124 A5 1.98071 0.00381 0.00000 -0.00143 -0.00228 1.97843 A6 2.15166 -0.00781 0.00000 -0.00868 -0.00828 2.14339 A7 1.94106 0.01127 0.00000 0.00646 0.00593 1.94699 A8 1.90835 -0.02484 0.00000 -0.04160 -0.04036 1.86800 A9 1.99247 -0.03609 0.00000 -0.06049 -0.05927 1.93320 A10 1.96991 -0.00635 0.00000 -0.00623 -0.00795 1.96196 A11 1.90601 0.00042 0.00000 0.00585 0.00420 1.91021 A12 1.73854 0.05822 0.00000 0.10264 0.10207 1.84061 A13 1.98966 0.00677 0.00000 0.00923 0.00985 1.99951 A14 1.89909 -0.02629 0.00000 -0.03694 -0.03739 1.86170 A15 1.89397 0.05077 0.00000 0.09477 0.09562 1.98959 A16 1.93972 0.00720 0.00000 0.00362 0.00307 1.94280 A17 1.93379 -0.03720 0.00000 -0.07364 -0.07419 1.85960 A18 1.79720 -0.00108 0.00000 0.00469 0.00446 1.80166 A19 1.98568 0.01303 0.00000 0.01657 0.01660 2.00228 A20 1.90480 0.00650 0.00000 0.01563 0.01517 1.91997 A21 1.77524 -0.01187 0.00000 -0.00382 -0.00494 1.77029 A22 1.80002 -0.02063 0.00000 -0.03484 -0.03462 1.76540 A23 1.96822 -0.01423 0.00000 -0.03041 -0.02975 1.93848 A24 2.03674 0.03042 0.00000 0.04186 0.04204 2.07877 A25 1.84680 -0.01776 0.00000 -0.03388 -0.03358 1.81322 A26 1.96110 0.00268 0.00000 -0.00327 -0.00373 1.95738 A27 1.76914 -0.01555 0.00000 -0.02012 -0.01919 1.74996 A28 1.89149 -0.01402 0.00000 -0.01804 -0.01888 1.87261 A29 2.04752 0.04489 0.00000 0.06952 0.06885 2.11636 A30 1.94399 -0.00111 0.00000 0.00292 0.00236 1.94635 A31 1.80311 0.01390 0.00000 0.02629 0.02645 1.82956 A32 2.00540 -0.00080 0.00000 -0.00250 -0.00233 2.00307 A33 1.92815 -0.00499 0.00000 -0.00319 -0.00402 1.92413 A34 1.91761 -0.01068 0.00000 -0.02229 -0.02229 1.89532 A35 1.93363 -0.01355 0.00000 -0.02760 -0.02741 1.90622 A36 1.87605 0.01451 0.00000 0.02616 0.02654 1.90259 A37 1.85561 0.00127 0.00000 0.00461 0.00349 1.85911 A38 2.03234 0.00780 0.00000 0.01259 0.01292 2.04526 A39 1.81747 -0.00755 0.00000 -0.01309 -0.01283 1.80464 A40 1.90592 0.00034 0.00000 0.00279 0.00297 1.90889 A41 1.94456 -0.00103 0.00000 -0.00467 -0.00436 1.94020 A42 1.90676 -0.00119 0.00000 -0.00312 -0.00323 1.90353 A43 1.97406 0.00126 0.00000 -0.00065 -0.00084 1.97322 A44 2.15482 0.01803 0.00000 0.02402 0.02361 2.17843 A45 2.15428 -0.01940 0.00000 -0.02368 -0.02402 2.13026 A46 1.93699 -0.01374 0.00000 -0.01539 -0.01610 1.92089 A47 2.17302 0.05107 0.00000 0.06402 0.06433 2.23736 A48 2.17313 -0.03730 0.00000 -0.04851 -0.04820 2.12493 A49 1.78871 0.03707 0.00000 0.04826 0.04881 1.83752 D1 -0.30999 0.00277 0.00000 0.00959 0.00991 -0.30008 D2 2.84139 0.00562 0.00000 0.01658 0.01711 2.85849 D3 2.84272 0.00206 0.00000 0.01067 0.01129 2.85401 D4 -0.28909 0.00492 0.00000 0.01766 0.01849 -0.27060 D5 -2.89578 -0.00412 0.00000 -0.01233 -0.01255 -2.90833 D6 1.20030 0.01408 0.00000 0.02125 0.02175 1.22205 D7 -0.72953 -0.02237 0.00000 -0.04604 -0.04634 -0.77587 D8 0.25693 -0.00489 0.00000 -0.01135 -0.01127 0.24566 D9 -1.93017 0.01331 0.00000 0.02223 0.02303 -1.90714 D10 2.42318 -0.02314 0.00000 -0.04506 -0.04506 2.37812 D11 -0.82530 -0.02835 0.00000 -0.05014 -0.04983 -0.87513 D12 -2.88629 -0.00189 0.00000 -0.00564 -0.00554 -2.89183 D13 1.31996 0.00723 0.00000 0.00414 0.00431 1.32426 D14 2.32608 -0.02557 0.00000 -0.04327 -0.04284 2.28324 D15 0.26510 0.00089 0.00000 0.00123 0.00145 0.26655 D16 -1.81185 0.01002 0.00000 0.01101 0.01130 -1.80054 D17 1.35612 -0.00911 0.00000 -0.03364 -0.03369 1.32243 D18 -0.81956 -0.00303 0.00000 -0.01636 -0.01600 -0.83556 D19 -2.76309 -0.01403 0.00000 -0.05070 -0.04903 -2.81211 D20 -0.81420 -0.00058 0.00000 -0.00635 -0.00690 -0.82110 D21 -2.98987 0.00551 0.00000 0.01093 0.01079 -2.97908 D22 1.34979 -0.00550 0.00000 -0.02341 -0.02224 1.32755 D23 -2.83340 -0.03057 0.00000 -0.06706 -0.06796 -2.90136 D24 1.27411 -0.02449 0.00000 -0.04978 -0.05027 1.22385 D25 -0.66942 -0.03549 0.00000 -0.08412 -0.08329 -0.75271 D26 2.81168 0.00581 0.00000 0.02415 0.02313 2.83480 D27 -1.38298 0.00159 0.00000 0.01307 0.01219 -1.37079 D28 0.74289 0.01629 0.00000 0.04331 0.04250 0.78539 D29 -1.28659 -0.00572 0.00000 -0.00758 -0.00799 -1.29458 D30 0.80194 -0.00995 0.00000 -0.01866 -0.01892 0.78301 D31 2.92781 0.00476 0.00000 0.01159 0.01138 2.93920 D32 0.78071 0.01569 0.00000 0.03772 0.03903 0.81974 D33 2.86923 0.01147 0.00000 0.02664 0.02810 2.89733 D34 -1.28808 0.02617 0.00000 0.05689 0.05840 -1.22967 D35 1.69868 -0.00571 0.00000 -0.00784 -0.00751 1.69117 D36 -0.30077 0.00806 0.00000 0.01561 0.01595 -0.28482 D37 -2.46306 -0.02385 0.00000 -0.03851 -0.03823 -2.50129 D38 -0.50611 -0.00030 0.00000 0.00473 0.00454 -0.50157 D39 -2.50555 0.01347 0.00000 0.02817 0.02800 -2.47755 D40 1.61534 -0.01844 0.00000 -0.02595 -0.02618 1.58916 D41 -2.57724 0.04049 0.00000 0.08667 0.08707 -2.49017 D42 1.70650 0.05427 0.00000 0.11012 0.11053 1.81702 D43 -0.45580 0.02235 0.00000 0.05600 0.05635 -0.39945 D44 2.54386 -0.03164 0.00000 -0.05887 -0.05746 2.48640 D45 -0.58845 -0.03380 0.00000 -0.07185 -0.07055 -0.65900 D46 -1.54237 -0.01252 0.00000 -0.03041 -0.03142 -1.57378 D47 1.60851 -0.01469 0.00000 -0.04339 -0.04451 1.56400 D48 0.53290 -0.02229 0.00000 -0.05836 -0.05862 0.47428 D49 -2.59941 -0.02445 0.00000 -0.07135 -0.07171 -2.67112 D50 1.14341 0.01389 0.00000 0.02746 0.02644 1.16985 D51 -3.03291 -0.00019 0.00000 -0.00469 -0.00469 -3.03760 D52 -0.81369 0.02193 0.00000 0.03930 0.03927 -0.77442 D53 -0.97316 0.00688 0.00000 0.01969 0.01903 -0.95413 D54 1.13370 -0.00719 0.00000 -0.01245 -0.01210 1.12160 D55 -2.93027 0.01493 0.00000 0.03154 0.03186 -2.89840 D56 -3.14099 0.02196 0.00000 0.05926 0.05860 -3.08239 D57 -1.03413 0.00788 0.00000 0.02712 0.02748 -1.00666 D58 1.18508 0.03000 0.00000 0.07111 0.07144 1.25652 D59 0.28443 -0.01687 0.00000 -0.04541 -0.04537 0.23906 D60 -2.85002 0.00090 0.00000 0.00052 0.00088 -2.84914 D61 2.41794 -0.01596 0.00000 -0.04346 -0.04342 2.37451 D62 -0.71651 0.00180 0.00000 0.00247 0.00282 -0.71369 D63 -1.78590 -0.03226 0.00000 -0.08339 -0.08341 -1.86931 D64 1.36284 -0.01449 0.00000 -0.03746 -0.03716 1.32568 D65 -1.20325 0.00379 0.00000 0.00794 0.00803 -1.19522 D66 2.95247 -0.00274 0.00000 -0.00745 -0.00723 2.94524 D67 0.85236 -0.00032 0.00000 -0.00139 -0.00129 0.85108 D68 0.79730 -0.00751 0.00000 -0.01468 -0.01530 0.78199 D69 -1.33016 -0.01403 0.00000 -0.03007 -0.03056 -1.36072 D70 2.85291 -0.01162 0.00000 -0.02401 -0.02462 2.82829 D71 2.99078 0.00996 0.00000 0.02181 0.02202 3.01279 D72 0.86331 0.00343 0.00000 0.00642 0.00676 0.87007 D73 -1.23680 0.00585 0.00000 0.01248 0.01270 -1.22410 D74 0.26638 -0.01771 0.00000 -0.03953 -0.03972 0.22666 D75 2.47236 -0.00711 0.00000 -0.01937 -0.01959 2.45277 D76 -1.70302 -0.00903 0.00000 -0.02439 -0.02444 -1.72746 D77 -1.72099 -0.02390 0.00000 -0.05372 -0.05373 -1.77471 D78 0.48499 -0.01329 0.00000 -0.03355 -0.03360 0.45139 D79 2.59280 -0.01521 0.00000 -0.03858 -0.03845 2.55435 D80 2.46686 -0.01199 0.00000 -0.02669 -0.02671 2.44015 D81 -1.61035 -0.00138 0.00000 -0.00653 -0.00658 -1.61694 D82 0.49746 -0.00330 0.00000 -0.01155 -0.01143 0.48603 D83 0.03160 0.00706 0.00000 0.01566 0.01560 0.04720 D84 -3.11714 -0.01052 0.00000 -0.03003 -0.02898 3.13707 D85 -0.34684 0.00570 0.00000 0.02146 0.02216 -0.32468 D86 2.78547 0.00843 0.00000 0.03516 0.03497 2.82044 Item Value Threshold Converged? Maximum Force 0.112193 0.000450 NO RMS Force 0.023529 0.000300 NO Maximum Displacement 0.561656 0.001800 NO RMS Displacement 0.104864 0.001200 NO Predicted change in Energy=-1.095281D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251070 -1.154269 0.656144 2 6 0 -1.278190 -1.291261 -0.669310 3 1 0 -1.525831 -1.925133 1.345222 4 1 0 -1.317049 -2.236871 -1.170223 5 6 0 -0.798839 0.237204 1.086681 6 1 0 -0.559741 0.268141 2.133283 7 6 0 -1.948136 1.230747 0.707224 8 1 0 -2.801620 1.197510 1.360528 9 6 0 -2.341804 0.915445 -0.740082 10 1 0 -3.192905 0.270943 -0.843199 11 6 0 -1.224016 0.053699 -1.424732 12 1 0 -1.491508 -0.052119 -2.460234 13 6 0 0.465770 0.707311 0.239619 14 1 0 0.508158 1.743739 0.374705 15 1 0 1.401630 0.282148 0.553948 16 6 0 0.250192 0.397640 -1.261071 17 1 0 0.633724 1.210809 -1.851914 18 1 0 0.750689 -0.509712 -1.545819 19 6 0 -2.642095 2.315942 -1.285132 20 6 0 -1.504637 2.705868 0.638848 21 8 0 -2.168552 3.365097 -0.429596 22 8 0 -3.269751 2.547112 -2.310211 23 8 0 -0.706974 3.293642 1.365103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332790 0.000000 3 H 1.069839 2.126372 0.000000 4 H 2.124146 1.070795 2.543273 0.000000 5 C 1.525146 2.376865 2.295879 3.388687 0.000000 6 H 2.164053 3.286705 2.522859 4.214469 1.074012 7 C 2.485319 2.950288 3.247300 3.993426 1.565886 8 H 2.903657 3.554583 3.373243 4.517037 2.237926 9 C 2.724493 2.450681 3.617069 3.342490 2.485521 10 H 2.837249 2.477268 3.520096 3.148795 3.075245 11 C 2.406234 1.543540 3.417530 2.306542 2.553751 12 H 3.314265 2.188238 4.241563 2.543168 3.625479 13 C 2.566420 2.803897 3.481177 3.719450 1.593031 14 H 3.401843 3.673177 4.305767 4.643645 2.117734 15 H 3.018370 3.339673 3.750764 4.087718 2.264484 16 C 2.887545 2.353406 3.916924 3.066781 2.576459 17 H 3.928917 3.363677 4.971870 4.019541 3.411082 18 H 3.044853 2.344235 3.942598 2.720237 3.144674 19 C 4.212585 3.905303 5.113857 4.743106 3.652977 20 C 3.868495 4.211841 4.684612 5.266744 2.606341 21 O 4.737645 4.746776 5.616904 5.714511 3.736165 22 O 5.155052 4.625147 6.033608 5.291419 4.793742 23 O 4.536802 5.048412 5.282663 6.114462 3.070468 6 7 8 9 10 6 H 0.000000 7 C 2.210859 0.000000 8 H 2.546939 1.075335 0.000000 9 C 3.442525 1.532672 2.168767 0.000000 10 H 3.974042 2.207824 2.422404 1.072562 0.000000 11 C 3.625840 2.540675 3.399237 1.568695 2.064438 12 H 4.697994 3.447759 4.228024 2.148978 2.369372 13 C 2.197840 2.513878 3.488920 2.980873 3.840419 14 H 2.531875 2.531227 3.496404 3.170347 4.165367 15 H 2.518227 3.484863 4.376731 4.011095 4.802281 16 C 3.492047 3.066088 4.101966 2.694067 3.470675 17 H 4.265533 3.635325 4.703355 3.190169 4.067424 18 H 3.982219 3.922889 4.896974 3.499114 4.081058 19 C 4.496137 2.372490 2.876779 1.532530 2.163497 20 C 3.011425 1.541866 2.116160 2.409961 3.312940 21 O 4.329869 2.428250 2.881624 2.475321 3.285446 22 O 5.681770 3.547450 3.938896 2.447188 2.709054 23 O 3.124970 2.495761 2.963331 3.572155 4.493680 11 12 13 14 15 11 C 0.000000 12 H 1.074716 0.000000 13 C 2.460213 3.420070 0.000000 14 H 3.015731 3.906488 1.046053 0.000000 15 H 3.295661 4.191334 1.074896 1.722403 0.000000 16 C 1.522619 2.161896 1.547398 2.134078 2.152543 17 H 2.229929 2.545908 2.157830 2.292949 2.690774 18 H 2.057073 2.464344 2.179476 2.970737 2.336620 19 C 2.673609 2.883129 3.817248 3.606462 4.885719 20 C 3.372108 4.148611 2.834804 2.246510 3.785237 21 O 3.584384 4.032276 3.801490 3.231173 4.818521 22 O 3.344581 3.152881 4.882686 4.703911 5.929189 23 O 4.306709 5.142257 3.054693 2.204458 3.764742 16 17 18 19 20 16 C 0.000000 17 H 1.075842 0.000000 18 H 1.074647 1.751447 0.000000 19 C 3.470704 3.503363 4.423038 0.000000 20 C 3.466559 3.607171 4.494354 2.268822 0.000000 21 O 3.917586 3.810078 4.978159 1.434193 1.420190 22 O 4.255694 4.151248 5.108073 1.224001 3.440608 23 O 4.024895 4.060155 5.006371 3.424081 1.228491 21 22 23 21 O 0.000000 22 O 2.327757 0.000000 23 O 2.315655 4.542364 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275070 0.005042 -1.064973 2 6 0 -2.203984 -1.127200 -0.365471 3 1 0 -2.945669 0.164251 -1.883205 4 1 0 -2.966629 -1.878841 -0.368750 5 6 0 -1.276766 1.050863 -0.579464 6 1 0 -1.493710 2.021516 -0.984764 7 6 0 0.149814 0.542775 -0.977855 8 1 0 0.389003 0.654073 -2.020326 9 6 0 0.231946 -0.924009 -0.540954 10 1 0 0.026152 -1.635361 -1.316851 11 6 0 -0.916658 -1.245644 0.477901 12 1 0 -0.756449 -2.246793 0.834337 13 6 0 -1.270424 1.129785 1.011598 14 1 0 -0.377445 1.618790 1.251786 15 1 0 -2.088578 1.681034 1.438389 16 6 0 -1.250793 -0.293609 1.618230 17 1 0 -0.601532 -0.307027 2.475969 18 1 0 -2.235742 -0.600944 1.918710 19 6 0 1.689187 -1.021460 -0.076626 20 6 0 1.295507 1.210028 -0.190764 21 8 0 2.313031 0.259378 0.088249 22 8 0 2.301630 -2.068351 0.088031 23 8 0 1.387095 2.380207 0.171843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2762375 0.8700383 0.6619158 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.1253154597 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.58D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998871 -0.013473 0.025193 0.037961 Ang= -5.45 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.668251832 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009073388 0.005056783 -0.023528318 2 6 -0.019438989 0.005063793 0.016322811 3 1 0.013110388 -0.002658996 0.003204914 4 1 -0.011152881 0.001477980 -0.003819173 5 6 -0.000262910 0.009884917 0.002972777 6 1 -0.001556759 0.003347009 0.004543195 7 6 0.018101957 -0.000111901 -0.008451657 8 1 -0.002621498 -0.004073660 0.006399369 9 6 0.017315086 0.017852851 0.007798673 10 1 -0.011623075 0.010249883 0.002791914 11 6 -0.003882013 -0.018283550 -0.010083912 12 1 -0.000914648 -0.003851223 -0.004996260 13 6 -0.011424557 -0.024047750 -0.002065392 14 1 0.011236055 0.020260399 0.004376770 15 1 -0.000972376 -0.005458465 0.010220446 16 6 -0.000623207 0.014647510 0.013118927 17 1 -0.003563846 0.004270502 -0.006769368 18 1 0.011183038 0.000995943 -0.002208842 19 6 -0.037419053 0.014016187 -0.063318379 20 6 0.031696386 0.038775272 0.039280228 21 8 0.006743013 -0.057981567 0.001143670 22 8 0.034927787 -0.001916618 0.052264346 23 8 -0.047931285 -0.027515301 -0.039196741 ------------------------------------------------------------------- Cartesian Forces: Max 0.063318379 RMS 0.019889480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067458857 RMS 0.009747046 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.99D-02 DEPred=-1.10D-01 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 5.0454D-01 1.3823D+00 Trust test= 5.47D-01 RLast= 4.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00470 0.00557 0.00719 0.00886 Eigenvalues --- 0.00920 0.01448 0.01673 0.02192 0.02797 Eigenvalues --- 0.03159 0.03576 0.03930 0.04362 0.04780 Eigenvalues --- 0.05008 0.05109 0.05198 0.05523 0.05973 Eigenvalues --- 0.06150 0.06568 0.07214 0.07359 0.07705 Eigenvalues --- 0.07937 0.08388 0.09435 0.10363 0.10544 Eigenvalues --- 0.14032 0.15788 0.15998 0.16033 0.18712 Eigenvalues --- 0.21768 0.23678 0.24723 0.24899 0.25078 Eigenvalues --- 0.25313 0.26087 0.27697 0.28063 0.28849 Eigenvalues --- 0.28869 0.29952 0.34255 0.35363 0.36861 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48641 Eigenvalues --- 0.65836 0.68340 0.80716 RFO step: Lambda=-7.97963347D-02 EMin= 4.08524776D-03 Quartic linear search produced a step of 0.60315. Iteration 1 RMS(Cart)= 0.07849652 RMS(Int)= 0.00450399 Iteration 2 RMS(Cart)= 0.00528205 RMS(Int)= 0.00189791 Iteration 3 RMS(Cart)= 0.00001469 RMS(Int)= 0.00189788 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00189788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51861 -0.00854 -0.01893 -0.00479 -0.02200 2.49661 R2 2.02170 0.00061 -0.00018 0.00223 0.00204 2.02374 R3 2.88211 0.00022 -0.00291 0.00620 0.00473 2.88683 R4 2.02351 0.00089 0.00091 0.00224 0.00315 2.02666 R5 2.91687 -0.00335 -0.01931 -0.01050 -0.02998 2.88688 R6 2.02959 0.00418 0.00457 0.01032 0.01489 2.04448 R7 2.95910 -0.01012 0.05141 -0.06997 -0.01711 2.94199 R8 3.01039 -0.00782 0.02658 -0.06915 -0.04302 2.96737 R9 2.03209 0.00609 0.00608 0.01554 0.02162 2.05371 R10 2.89633 0.00444 0.02899 0.00258 0.02907 2.92540 R11 2.91370 -0.01529 0.01528 -0.06806 -0.05427 2.85943 R12 2.02685 0.00280 0.00292 0.00702 0.00994 2.03679 R13 2.96440 -0.00277 0.01515 -0.02874 -0.01502 2.94938 R14 2.89606 -0.01145 -0.00735 -0.05199 -0.06075 2.83531 R15 2.03092 0.00542 0.00537 0.01385 0.01923 2.05015 R16 2.87733 0.01459 0.01803 0.05473 0.07214 2.94947 R17 1.97675 0.02109 -0.02729 0.09409 0.06680 2.04355 R18 2.03126 0.00430 0.00558 0.00989 0.01548 2.04674 R19 2.92416 0.00630 0.00498 0.02231 0.02558 2.94974 R20 2.03305 0.00568 0.00666 0.01364 0.02030 2.05335 R21 2.03079 0.00495 0.00530 0.01233 0.01763 2.04842 R22 2.71023 -0.02744 -0.02697 -0.07599 -0.10029 2.60994 R23 2.31303 -0.06204 -0.03921 -0.06886 -0.10807 2.20496 R24 2.68377 -0.02137 -0.03215 -0.03848 -0.06722 2.61655 R25 2.32151 -0.06746 -0.03409 -0.08330 -0.11739 2.20412 A1 2.16671 -0.00018 -0.00490 -0.00320 -0.00624 2.16047 A2 1.96119 0.00703 0.01739 0.04481 0.05801 2.01920 A3 2.15522 -0.00687 -0.01250 -0.04198 -0.05272 2.10250 A4 2.16124 0.00340 0.00632 0.01699 0.02567 2.18691 A5 1.97843 0.00106 -0.00138 0.00987 0.00206 1.98049 A6 2.14339 -0.00454 -0.00499 -0.02781 -0.03073 2.11266 A7 1.94699 0.00365 0.00357 0.00837 0.01318 1.96017 A8 1.86800 -0.00446 -0.02434 -0.00910 -0.03433 1.83367 A9 1.93320 0.00074 -0.03575 0.00349 -0.03140 1.90180 A10 1.96196 0.00214 -0.00480 0.02103 0.01473 1.97669 A11 1.91021 -0.00249 0.00253 -0.00498 -0.00496 1.90525 A12 1.84061 0.00023 0.06156 -0.02018 0.04239 1.88300 A13 1.99951 0.00028 0.00594 -0.00888 -0.00294 1.99657 A14 1.86170 0.00541 -0.02255 0.04553 0.02046 1.88217 A15 1.98959 -0.00133 0.05767 -0.00656 0.05677 2.04636 A16 1.94280 -0.00349 0.00185 -0.02537 -0.02170 1.92110 A17 1.85960 0.00133 -0.04475 0.00205 -0.04495 1.81465 A18 1.80166 -0.00277 0.00269 -0.00834 -0.01079 1.79087 A19 2.00228 -0.00315 0.01001 -0.03817 -0.02778 1.97451 A20 1.91997 -0.00194 0.00915 0.00068 0.01019 1.93016 A21 1.77029 0.00786 -0.00298 0.07575 0.07122 1.84151 A22 1.76540 0.00443 -0.02088 0.04901 0.02718 1.79257 A23 1.93848 -0.00560 -0.01794 -0.04640 -0.06128 1.87719 A24 2.07877 -0.00244 0.02535 -0.05007 -0.02713 2.05164 A25 1.81322 -0.00360 -0.02025 -0.03135 -0.05240 1.76082 A26 1.95738 -0.00071 -0.00225 -0.01091 -0.01340 1.94398 A27 1.74996 0.00485 -0.01157 0.06695 0.05357 1.80352 A28 1.87261 0.00075 -0.01138 0.01660 0.00537 1.87798 A29 2.11636 -0.00636 0.04152 -0.08618 -0.04363 2.07273 A30 1.94635 0.00469 0.00142 0.04241 0.04248 1.98883 A31 1.82956 0.00085 0.01595 0.01756 0.03413 1.86369 A32 2.00307 -0.00509 -0.00140 -0.05430 -0.05498 1.94810 A33 1.92413 0.00073 -0.00243 0.00204 -0.00257 1.92156 A34 1.89532 -0.00180 -0.01344 -0.02068 -0.03447 1.86085 A35 1.90622 0.00096 -0.01653 0.01440 -0.00110 1.90512 A36 1.90259 0.00433 0.01601 0.04164 0.05796 1.96055 A37 1.85911 -0.00010 0.00211 0.02656 0.02675 1.88586 A38 2.04526 -0.00178 0.00779 -0.03437 -0.02698 2.01829 A39 1.80464 0.00237 -0.00774 0.02974 0.02295 1.82760 A40 1.90889 0.00481 0.00179 0.03399 0.03737 1.94626 A41 1.94020 -0.00417 -0.00263 -0.04021 -0.04337 1.89683 A42 1.90353 -0.00166 -0.00195 -0.01913 -0.02105 1.88248 A43 1.97322 -0.01996 -0.00050 -0.10410 -0.10753 1.86570 A44 2.17843 0.02159 0.01424 0.09513 0.10981 2.28824 A45 2.13026 -0.00170 -0.01449 0.00785 -0.00569 2.12458 A46 1.92089 -0.01181 -0.00971 -0.03654 -0.04935 1.87154 A47 2.23736 0.01084 0.03880 0.01679 0.05703 2.29439 A48 2.12493 0.00099 -0.02907 0.01984 -0.00772 2.11721 A49 1.83752 0.02949 0.02944 0.12159 0.15369 1.99121 D1 -0.30008 0.00199 0.00598 0.04949 0.05568 -0.24440 D2 2.85849 0.00642 0.01032 0.11135 0.12338 2.98187 D3 2.85401 0.00372 0.00681 0.08256 0.09171 2.94571 D4 -0.27060 0.00815 0.01115 0.14442 0.15940 -0.11120 D5 -2.90833 -0.00565 -0.00757 -0.09758 -0.10576 -3.01409 D6 1.22205 -0.00760 0.01312 -0.12286 -0.10898 1.11307 D7 -0.77587 -0.00577 -0.02795 -0.09567 -0.12504 -0.90091 D8 0.24566 -0.00399 -0.00680 -0.06508 -0.07137 0.17429 D9 -1.90714 -0.00594 0.01389 -0.09036 -0.07460 -1.98174 D10 2.37812 -0.00411 -0.02718 -0.06317 -0.09065 2.28747 D11 -0.87513 -0.00707 -0.03006 -0.10005 -0.12697 -1.00211 D12 -2.89183 -0.00558 -0.00334 -0.09662 -0.09913 -2.99096 D13 1.32426 -0.01344 0.00260 -0.17877 -0.17428 1.14998 D14 2.28324 -0.00278 -0.02584 -0.03939 -0.06310 2.22014 D15 0.26655 -0.00129 0.00088 -0.03597 -0.03526 0.23129 D16 -1.80054 -0.00915 0.00682 -0.11811 -0.11041 -1.91095 D17 1.32243 0.00227 -0.02032 0.00280 -0.01666 1.30577 D18 -0.83556 0.00251 -0.00965 0.00720 -0.00207 -0.83762 D19 -2.81211 0.00323 -0.02957 -0.00722 -0.03383 -2.84594 D20 -0.82110 -0.00058 -0.00416 -0.01467 -0.01856 -0.83966 D21 -2.97908 -0.00034 0.00651 -0.01027 -0.00397 -2.98305 D22 1.32755 0.00038 -0.01341 -0.02469 -0.03573 1.29181 D23 -2.90136 0.00112 -0.04099 -0.00749 -0.04910 -2.95046 D24 1.22385 0.00135 -0.03032 -0.00308 -0.03451 1.18933 D25 -0.75271 0.00208 -0.05024 -0.01751 -0.06627 -0.81899 D26 2.83480 -0.00101 0.01395 0.03156 0.04340 2.87820 D27 -1.37079 -0.00550 0.00735 -0.01247 -0.00687 -1.37766 D28 0.78539 -0.00296 0.02563 0.00396 0.02673 0.81212 D29 -1.29458 0.00240 -0.00482 0.04106 0.03602 -1.25856 D30 0.78301 -0.00209 -0.01141 -0.00298 -0.01424 0.76877 D31 2.93920 0.00045 0.00687 0.01345 0.01935 2.95854 D32 0.81974 0.00375 0.02354 0.05168 0.07654 0.89628 D33 2.89733 -0.00074 0.01695 0.00765 0.02627 2.92360 D34 -1.22967 0.00179 0.03523 0.02408 0.05987 -1.16981 D35 1.69117 0.00601 -0.00453 0.08033 0.07547 1.76664 D36 -0.28482 0.00362 0.00962 0.04124 0.05163 -0.23319 D37 -2.50129 0.00276 -0.02306 0.05428 0.03235 -2.46895 D38 -0.50157 0.00415 0.00274 0.07627 0.07926 -0.42231 D39 -2.47755 0.00176 0.01689 0.03718 0.05541 -2.42214 D40 1.58916 0.00090 -0.01579 0.05023 0.03613 1.62529 D41 -2.49017 0.00558 0.05252 0.08925 0.14468 -2.34550 D42 1.81702 0.00319 0.06666 0.05016 0.12083 1.93786 D43 -0.39945 0.00233 0.03399 0.06321 0.10155 -0.29790 D44 2.48640 -0.00577 -0.03466 -0.06832 -0.09910 2.38730 D45 -0.65900 -0.00191 -0.04255 -0.04304 -0.08407 -0.74307 D46 -1.57378 -0.00530 -0.01895 -0.08298 -0.09919 -1.67297 D47 1.56400 -0.00144 -0.02684 -0.05771 -0.08415 1.47985 D48 0.47428 -0.00993 -0.03536 -0.11445 -0.14517 0.32912 D49 -2.67112 -0.00607 -0.04325 -0.08917 -0.13013 -2.80125 D50 1.16985 -0.00229 0.01595 -0.01816 -0.00328 1.16657 D51 -3.03760 -0.00453 -0.00283 -0.03850 -0.04088 -3.07848 D52 -0.77442 -0.00257 0.02369 -0.03656 -0.01255 -0.78696 D53 -0.95413 -0.00019 0.01148 -0.00120 0.00904 -0.94510 D54 1.12160 -0.00243 -0.00730 -0.02155 -0.02856 1.09304 D55 -2.89840 -0.00048 0.01922 -0.01961 -0.00023 -2.89863 D56 -3.08239 0.00496 0.03535 0.04916 0.08131 -3.00108 D57 -1.00666 0.00272 0.01657 0.02881 0.04371 -0.96295 D58 1.25652 0.00467 0.04309 0.03076 0.07204 1.32857 D59 0.23906 -0.00238 -0.02736 -0.04374 -0.06989 0.16917 D60 -2.84914 -0.00050 0.00053 -0.02000 -0.01830 -2.86744 D61 2.37451 -0.00420 -0.02619 -0.06680 -0.09308 2.28143 D62 -0.71369 -0.00232 0.00170 -0.04306 -0.04149 -0.75518 D63 -1.86931 -0.00456 -0.05031 -0.07443 -0.12241 -1.99172 D64 1.32568 -0.00267 -0.02242 -0.05069 -0.07082 1.25486 D65 -1.19522 0.00666 0.00484 0.06501 0.07309 -1.12213 D66 2.94524 0.00163 -0.00436 0.02249 0.02107 2.96632 D67 0.85108 0.00300 -0.00078 0.04453 0.04638 0.89746 D68 0.78199 0.00281 -0.00923 0.03558 0.02585 0.80785 D69 -1.36072 -0.00223 -0.01843 -0.00695 -0.02617 -1.38689 D70 2.82829 -0.00085 -0.01485 0.01509 -0.00086 2.82743 D71 3.01279 0.00281 0.01328 0.02277 0.03614 3.04893 D72 0.87007 -0.00222 0.00408 -0.01975 -0.01588 0.85419 D73 -1.22410 -0.00084 0.00766 0.00229 0.00943 -1.21467 D74 0.22666 -0.00280 -0.02396 -0.03018 -0.05459 0.17208 D75 2.45277 -0.00197 -0.01182 -0.03309 -0.04414 2.40862 D76 -1.72746 -0.00354 -0.01474 -0.06020 -0.07426 -1.80172 D77 -1.77471 -0.00477 -0.03241 -0.06055 -0.09364 -1.86835 D78 0.45139 -0.00394 -0.02027 -0.06346 -0.08320 0.36819 D79 2.55435 -0.00551 -0.02319 -0.09057 -0.11332 2.44103 D80 2.44015 -0.00567 -0.01611 -0.06825 -0.08540 2.35475 D81 -1.61694 -0.00485 -0.00397 -0.07116 -0.07496 -1.69190 D82 0.48603 -0.00642 -0.00690 -0.09827 -0.10508 0.38095 D83 0.04720 -0.00015 0.00941 -0.00819 -0.00055 0.04665 D84 3.13707 -0.00114 -0.01748 -0.02801 -0.04180 3.09527 D85 -0.32468 0.00269 0.01337 0.05976 0.07563 -0.24904 D86 2.82044 -0.00090 0.02109 0.03639 0.06226 2.88270 Item Value Threshold Converged? Maximum Force 0.067459 0.000450 NO RMS Force 0.009747 0.000300 NO Maximum Displacement 0.497504 0.001800 NO RMS Displacement 0.078658 0.001200 NO Predicted change in Energy=-2.746943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207752 -1.120177 0.630903 2 6 0 -1.388998 -1.260109 -0.670250 3 1 0 -1.410174 -1.890643 1.346637 4 1 0 -1.546517 -2.191881 -1.177360 5 6 0 -0.740581 0.259977 1.089849 6 1 0 -0.488732 0.279493 2.141836 7 6 0 -1.904235 1.225185 0.718350 8 1 0 -2.771481 1.154235 1.369454 9 6 0 -2.313740 0.932964 -0.745682 10 1 0 -3.205618 0.332882 -0.824141 11 6 0 -1.239847 0.045499 -1.449305 12 1 0 -1.541001 -0.075033 -2.484566 13 6 0 0.519077 0.677581 0.250443 14 1 0 0.656789 1.739510 0.401339 15 1 0 1.418073 0.194095 0.612549 16 6 0 0.268082 0.403989 -1.265692 17 1 0 0.636442 1.218170 -1.883825 18 1 0 0.801534 -0.496099 -1.549024 19 6 0 -2.614078 2.271602 -1.353126 20 6 0 -1.592567 2.705510 0.684984 21 8 0 -2.196717 3.226458 -0.446731 22 8 0 -3.180272 2.560362 -2.331644 23 8 0 -0.970242 3.380061 1.404782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321147 0.000000 3 H 1.070920 2.113257 0.000000 4 H 2.129113 1.072460 2.545564 0.000000 5 C 1.527647 2.414343 2.267038 3.435313 0.000000 6 H 2.181510 3.329967 2.488149 4.271259 1.081890 7 C 2.448155 2.893159 3.216711 3.924031 1.556833 8 H 2.857212 3.449740 3.335410 4.379874 2.236611 9 C 2.708059 2.381262 3.628635 3.246480 2.509365 10 H 2.867055 2.421035 3.588866 3.041678 3.121711 11 C 2.384763 1.527673 3.405136 2.274613 2.596646 12 H 3.302957 2.172385 4.241660 2.487944 3.678226 13 C 2.521630 2.871075 3.394028 3.813018 1.570265 14 H 3.421553 3.785666 4.282983 4.775216 2.148420 15 H 2.936427 3.411735 3.589429 4.205407 2.211774 16 C 2.845741 2.422745 3.860848 3.168456 2.566460 17 H 3.897791 3.423017 4.928412 4.110091 3.414244 18 H 3.029650 2.480804 3.901443 2.920128 3.148558 19 C 4.173522 3.800016 5.105134 4.592740 3.677601 20 C 3.845372 4.195740 4.647115 5.239740 2.621150 21 O 4.586130 4.564171 5.479010 5.505904 3.644368 22 O 5.119950 4.534853 6.039408 5.156097 4.790665 23 O 4.572466 5.100225 5.289352 6.168151 3.144337 6 7 8 9 10 6 H 0.000000 7 C 2.219075 0.000000 8 H 2.563726 1.086777 0.000000 9 C 3.477850 1.548056 2.175382 0.000000 10 H 4.022603 2.206600 2.382217 1.077822 0.000000 11 C 3.676305 2.555739 3.394201 1.560746 2.082708 12 H 4.757789 3.475799 4.228315 2.153346 2.386284 13 C 2.179798 2.528092 3.508155 3.013692 3.891902 14 H 2.544248 2.631326 3.610101 3.284847 4.289359 15 H 2.445796 3.480241 4.364303 4.039449 4.843744 16 C 3.492781 3.054464 4.092164 2.686267 3.502373 17 H 4.284049 3.636812 4.711883 3.174946 4.082657 18 H 3.986073 3.927467 4.899750 3.520300 4.155710 19 C 4.549764 2.426907 2.947155 1.500381 2.094847 20 C 3.037504 1.513146 2.065136 2.389312 3.241721 21 O 4.278142 2.334106 2.814780 2.315855 3.087573 22 O 5.697260 3.565589 3.980254 2.431990 2.689772 23 O 3.223139 2.446839 2.863566 3.523885 4.387517 11 12 13 14 15 11 C 0.000000 12 H 1.084890 0.000000 13 C 2.526358 3.505799 0.000000 14 H 3.145122 4.056020 1.081401 0.000000 15 H 3.367174 4.291931 1.083086 1.735647 0.000000 16 C 1.560795 2.233360 1.560935 2.171107 2.212312 17 H 2.254867 2.602791 2.204793 2.343968 2.809192 18 H 2.114357 2.557343 2.166885 2.970324 2.351359 19 C 2.617880 2.817507 3.863805 3.749645 4.943496 20 C 3.428594 4.216648 2.959791 2.464389 3.921276 21 O 3.469764 3.934791 3.789243 3.327572 4.835702 22 O 3.296712 3.107394 4.888478 4.781844 5.950821 23 O 4.397477 5.233590 3.294536 2.519034 4.059811 16 17 18 19 20 16 C 0.000000 17 H 1.086585 0.000000 18 H 1.083977 1.754442 0.000000 19 C 3.435472 3.457924 4.400562 0.000000 20 C 3.544595 3.712066 4.579608 2.320700 0.000000 21 O 3.835657 3.758357 4.905303 1.381120 1.384616 22 O 4.204443 4.070544 5.080278 1.166814 3.412025 23 O 4.185915 4.250899 5.185439 3.396606 1.166370 21 22 23 21 O 0.000000 22 O 2.227995 0.000000 23 O 2.226193 4.417807 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246376 0.089904 -1.033392 2 6 0 -2.129216 -1.127043 -0.532651 3 1 0 -2.937206 0.350772 -1.809002 4 1 0 -2.829501 -1.926462 -0.676526 5 6 0 -1.273295 1.129896 -0.480911 6 1 0 -1.497110 2.128712 -0.831282 7 6 0 0.138054 0.630498 -0.908025 8 1 0 0.367212 0.778534 -1.960003 9 6 0 0.238289 -0.871958 -0.548783 10 1 0 0.097390 -1.520646 -1.397931 11 6 0 -0.929466 -1.288752 0.399140 12 1 0 -0.776682 -2.327976 0.670539 13 6 0 -1.338603 1.107244 1.087831 14 1 0 -0.468660 1.641625 1.444291 15 1 0 -2.204245 1.642060 1.458925 16 6 0 -1.283622 -0.364235 1.605756 17 1 0 -0.637701 -0.456974 2.474579 18 1 0 -2.282189 -0.666211 1.900170 19 6 0 1.640039 -1.073334 -0.053115 20 6 0 1.329752 1.222589 -0.187682 21 8 0 2.198444 0.181438 0.092571 22 8 0 2.265677 -2.045510 0.104710 23 8 0 1.572798 2.317536 0.132374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2819884 0.8797715 0.6668214 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.2293917132 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.36D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 -0.017697 0.005229 0.007241 Ang= -2.27 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.694696754 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001220207 -0.003410821 0.002127112 2 6 0.008170072 0.001013668 0.002402398 3 1 0.008359684 -0.003255577 0.000066157 4 1 -0.008630219 0.001155907 0.002340544 5 6 -0.002452912 0.001457954 -0.002663274 6 1 -0.005118929 0.002003598 -0.000891207 7 6 -0.002031576 -0.001314495 -0.009048927 8 1 0.003223457 -0.009400249 0.001908759 9 6 0.004985508 -0.006442172 -0.003432720 10 1 -0.004712101 0.004567029 0.003600368 11 6 -0.002421386 -0.012178702 -0.002057521 12 1 0.006303937 0.000821734 0.000965731 13 6 -0.008699224 0.009390974 -0.000746579 14 1 0.003278745 -0.000248713 0.001470740 15 1 -0.004067090 -0.004258819 -0.001249874 16 6 -0.003609225 0.000798579 0.005539202 17 1 -0.006285101 0.000007017 0.001698927 18 1 0.002060234 0.003586935 -0.002948159 19 6 0.015679199 -0.006978053 0.046442587 20 6 -0.016273196 -0.024835348 -0.034382863 21 8 0.004179523 0.012965770 -0.001751649 22 8 -0.017557923 0.008632675 -0.044060311 23 8 0.024398316 0.025921109 0.034670560 ------------------------------------------------------------------- Cartesian Forces: Max 0.046442587 RMS 0.012421755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049405114 RMS 0.006380851 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.64D-02 DEPred=-2.75D-02 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-01 DXNew= 8.4853D-01 2.4270D+00 Trust test= 9.63D-01 RLast= 8.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00460 0.00515 0.00711 0.00804 Eigenvalues --- 0.00957 0.01514 0.01741 0.02123 0.02732 Eigenvalues --- 0.03077 0.03522 0.03906 0.04255 0.04720 Eigenvalues --- 0.04993 0.05002 0.05225 0.05515 0.06030 Eigenvalues --- 0.06139 0.06444 0.07373 0.07662 0.07711 Eigenvalues --- 0.08103 0.08308 0.09561 0.10302 0.10825 Eigenvalues --- 0.13394 0.15861 0.15971 0.16505 0.18938 Eigenvalues --- 0.23310 0.23506 0.24785 0.24874 0.25094 Eigenvalues --- 0.25442 0.26289 0.27558 0.28118 0.28747 Eigenvalues --- 0.29272 0.30509 0.33954 0.35073 0.37022 Eigenvalues --- 0.37224 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37276 0.48793 Eigenvalues --- 0.57472 0.80091 0.90046 RFO step: Lambda=-2.03058900D-02 EMin= 3.97606638D-03 Quartic linear search produced a step of -0.15500. Iteration 1 RMS(Cart)= 0.06863144 RMS(Int)= 0.00265650 Iteration 2 RMS(Cart)= 0.00320982 RMS(Int)= 0.00067543 Iteration 3 RMS(Cart)= 0.00000797 RMS(Int)= 0.00067537 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49661 0.00092 0.00341 0.00339 0.00672 2.50332 R2 2.02374 0.00081 -0.00032 0.00178 0.00146 2.02521 R3 2.88683 0.00111 -0.00073 0.00040 -0.00063 2.88620 R4 2.02666 -0.00084 -0.00049 -0.00149 -0.00198 2.02467 R5 2.88688 0.00320 0.00465 0.01039 0.01527 2.90216 R6 2.04448 -0.00202 -0.00231 -0.00342 -0.00573 2.03875 R7 2.94199 -0.00845 0.00265 -0.02912 -0.02706 2.91493 R8 2.96737 -0.00784 0.00667 -0.03585 -0.02844 2.93893 R9 2.05371 -0.00082 -0.00335 -0.00082 -0.00417 2.04954 R10 2.92540 -0.00812 -0.00451 -0.02156 -0.02700 2.89841 R11 2.85943 0.00685 0.00841 0.00742 0.01521 2.87464 R12 2.03679 0.00109 -0.00154 0.00237 0.00083 2.03761 R13 2.94938 0.00046 0.00233 -0.00909 -0.00678 2.94260 R14 2.83531 0.00642 0.00942 0.01087 0.02105 2.85635 R15 2.05015 -0.00276 -0.00298 -0.00457 -0.00755 2.04260 R16 2.94947 -0.00807 -0.01118 -0.00820 -0.01951 2.92996 R17 2.04355 0.00038 -0.01035 0.01453 0.00417 2.04773 R18 2.04674 -0.00189 -0.00240 -0.00337 -0.00577 2.04097 R19 2.94974 -0.00513 -0.00397 -0.00746 -0.01060 2.93914 R20 2.05335 -0.00309 -0.00315 -0.00540 -0.00855 2.04480 R21 2.04842 -0.00119 -0.00273 -0.00175 -0.00449 2.04393 R22 2.60994 0.00873 0.01555 0.01194 0.02799 2.63793 R23 2.20496 0.04761 0.01675 0.04505 0.06180 2.26676 R24 2.61655 0.00542 0.01042 0.01005 0.02006 2.63661 R25 2.20412 0.04941 0.01820 0.04422 0.06242 2.26654 A1 2.16047 0.00122 0.00097 0.00406 0.00580 2.16626 A2 2.01920 -0.00196 -0.00899 -0.00033 -0.01080 2.00840 A3 2.10250 0.00072 0.00817 -0.00421 0.00475 2.10724 A4 2.18691 -0.00132 -0.00398 -0.00644 -0.00983 2.17708 A5 1.98049 0.00012 -0.00032 0.00931 0.00809 1.98858 A6 2.11266 0.00129 0.00476 -0.00346 0.00193 2.11458 A7 1.96017 -0.00236 -0.00204 -0.01253 -0.01447 1.94570 A8 1.83367 0.00682 0.00532 0.03701 0.04235 1.87602 A9 1.90180 0.00127 0.00487 -0.01424 -0.00914 1.89266 A10 1.97669 -0.00012 -0.00228 -0.00616 -0.00796 1.96873 A11 1.90525 0.00267 0.00077 0.01731 0.01826 1.92351 A12 1.88300 -0.00848 -0.00657 -0.02249 -0.02976 1.85324 A13 1.99657 -0.00224 0.00046 -0.02834 -0.02709 1.96948 A14 1.88217 0.00321 -0.00317 0.02999 0.02721 1.90938 A15 2.04636 -0.00637 -0.00880 -0.02682 -0.03674 2.00962 A16 1.92110 -0.00132 0.00336 -0.01310 -0.01049 1.91060 A17 1.81465 0.00529 0.00697 0.02524 0.03211 1.84676 A18 1.79087 0.00180 0.00167 0.01623 0.01875 1.80962 A19 1.97451 -0.00302 0.00431 -0.02413 -0.01939 1.95512 A20 1.93016 -0.00015 -0.00158 -0.00515 -0.00804 1.92212 A21 1.84151 0.00029 -0.01104 0.00896 -0.00262 1.83889 A22 1.79257 0.00336 -0.00421 0.03693 0.03274 1.82531 A23 1.87719 0.00189 0.00950 -0.00110 0.00757 1.88476 A24 2.05164 -0.00258 0.00421 -0.01788 -0.01148 2.04016 A25 1.76082 0.00490 0.00812 0.02146 0.02991 1.79073 A26 1.94398 0.00119 0.00208 0.01893 0.02095 1.96493 A27 1.80352 0.00087 -0.00830 0.03095 0.02342 1.82694 A28 1.87798 0.00364 -0.00083 0.01962 0.01679 1.89477 A29 2.07273 -0.00932 0.00676 -0.06991 -0.06402 2.00871 A30 1.98883 -0.00035 -0.00658 -0.01159 -0.01851 1.97032 A31 1.86369 0.00005 -0.00529 0.02486 0.01939 1.88308 A32 1.94810 -0.00121 0.00852 -0.02859 -0.02035 1.92775 A33 1.92156 0.00092 0.00040 -0.00390 -0.00371 1.91785 A34 1.86085 0.00059 0.00534 -0.00299 0.00262 1.86347 A35 1.90512 0.00150 0.00017 0.02005 0.02007 1.92519 A36 1.96055 -0.00171 -0.00898 -0.00637 -0.01566 1.94489 A37 1.88586 0.00177 -0.00415 0.01924 0.01426 1.90011 A38 2.01829 -0.00343 0.00418 -0.03567 -0.03101 1.98727 A39 1.82760 0.00081 -0.00356 0.01904 0.01542 1.84302 A40 1.94626 0.00090 -0.00579 0.00906 0.00364 1.94990 A41 1.89683 -0.00001 0.00672 -0.00253 0.00401 1.90084 A42 1.88248 0.00006 0.00326 -0.00767 -0.00450 1.87798 A43 1.86570 0.00275 0.01667 0.00294 0.01908 1.88477 A44 2.28824 -0.00457 -0.01702 -0.00338 -0.02208 2.26616 A45 2.12458 0.00224 0.00088 0.00843 0.00765 2.13223 A46 1.87154 0.00243 0.00765 0.01004 0.01654 1.88808 A47 2.29439 -0.00578 -0.00884 -0.02049 -0.02922 2.26516 A48 2.11721 0.00337 0.00120 0.01087 0.01224 2.12945 A49 1.99121 -0.00725 -0.02382 -0.00270 -0.02712 1.96410 D1 -0.24440 0.00382 -0.00863 0.10333 0.09465 -0.14975 D2 2.98187 0.00259 -0.01912 0.11124 0.09189 3.07376 D3 2.94571 0.00432 -0.01421 0.11485 0.10032 3.04604 D4 -0.11120 0.00309 -0.02471 0.12277 0.09756 -0.01364 D5 -3.01409 -0.00332 0.01639 -0.10221 -0.08574 -3.09984 D6 1.11307 -0.00635 0.01689 -0.11198 -0.09563 1.01744 D7 -0.90091 -0.00062 0.01938 -0.09829 -0.07829 -0.97920 D8 0.17429 -0.00286 0.01106 -0.09134 -0.08033 0.09395 D9 -1.98174 -0.00589 0.01156 -0.10111 -0.09022 -2.07196 D10 2.28747 -0.00016 0.01405 -0.08742 -0.07288 2.21458 D11 -1.00211 0.00374 0.01968 -0.05759 -0.03832 -1.04043 D12 -2.99096 -0.00339 0.01537 -0.09828 -0.08283 -3.07379 D13 1.14998 -0.00415 0.02701 -0.11360 -0.08707 1.06291 D14 2.22014 0.00271 0.00978 -0.04985 -0.04032 2.17982 D15 0.23129 -0.00442 0.00547 -0.09054 -0.08483 0.14646 D16 -1.91095 -0.00518 0.01711 -0.10586 -0.08907 -2.00003 D17 1.30577 0.00086 0.00258 -0.02632 -0.02370 1.28207 D18 -0.83762 0.00168 0.00032 -0.01271 -0.01181 -0.84943 D19 -2.84594 0.00088 0.00524 -0.03894 -0.03248 -2.87842 D20 -0.83966 -0.00082 0.00288 -0.03247 -0.03013 -0.86979 D21 -2.98305 0.00000 0.00062 -0.01886 -0.01823 -3.00128 D22 1.29181 -0.00081 0.00554 -0.04509 -0.03890 1.25291 D23 -2.95046 0.00179 0.00761 -0.03475 -0.02785 -2.97830 D24 1.18933 0.00260 0.00535 -0.02114 -0.01595 1.17339 D25 -0.81899 0.00180 0.01027 -0.04737 -0.03662 -0.85560 D26 2.87820 0.00254 -0.00673 0.07757 0.07083 2.94903 D27 -1.37766 0.00263 0.00106 0.07347 0.07433 -1.30333 D28 0.81212 0.00022 -0.00414 0.04135 0.03726 0.84938 D29 -1.25856 0.00213 -0.00558 0.06403 0.05861 -1.19995 D30 0.76877 0.00222 0.00221 0.05992 0.06211 0.83088 D31 2.95854 -0.00019 -0.00300 0.02781 0.02504 2.98359 D32 0.89628 -0.00171 -0.01186 0.05299 0.04121 0.93749 D33 2.92360 -0.00162 -0.00407 0.04889 0.04471 2.96831 D34 -1.16981 -0.00403 -0.00928 0.01677 0.00764 -1.16216 D35 1.76664 0.00328 -0.01170 0.08893 0.07760 1.84424 D36 -0.23319 0.00103 -0.00800 0.06089 0.05383 -0.17936 D37 -2.46895 0.00415 -0.00501 0.08033 0.07494 -2.39401 D38 -0.42231 0.00477 -0.01228 0.11261 0.10013 -0.32218 D39 -2.42214 0.00252 -0.00859 0.08458 0.07636 -2.34578 D40 1.62529 0.00564 -0.00560 0.10401 0.09747 1.72276 D41 -2.34550 -0.00155 -0.02243 0.08137 0.05893 -2.28657 D42 1.93786 -0.00380 -0.01873 0.05334 0.03516 1.97301 D43 -0.29790 -0.00068 -0.01574 0.07277 0.05627 -0.24164 D44 2.38730 0.00242 0.01536 -0.05778 -0.04471 2.34259 D45 -0.74307 0.00087 0.01303 -0.10232 -0.08997 -0.83304 D46 -1.67297 -0.00063 0.01537 -0.09321 -0.07980 -1.75277 D47 1.47985 -0.00218 0.01304 -0.13775 -0.12507 1.35478 D48 0.32912 0.00052 0.02250 -0.09229 -0.07160 0.25752 D49 -2.80125 -0.00103 0.02017 -0.13683 -0.11686 -2.91812 D50 1.16657 -0.00451 0.00051 -0.05515 -0.05521 1.11136 D51 -3.07848 0.00040 0.00634 -0.01697 -0.01029 -3.08877 D52 -0.78696 -0.00486 0.00194 -0.07727 -0.07455 -0.86151 D53 -0.94510 -0.00281 -0.00140 -0.04547 -0.04716 -0.99226 D54 1.09304 0.00209 0.00443 -0.00730 -0.00224 1.09080 D55 -2.89863 -0.00316 0.00004 -0.06759 -0.06650 -2.96513 D56 -3.00108 -0.00619 -0.01260 -0.06080 -0.07377 -3.07485 D57 -0.96295 -0.00128 -0.00678 -0.02263 -0.02885 -0.99179 D58 1.32857 -0.00654 -0.01117 -0.08292 -0.09311 1.23546 D59 0.16917 0.00191 0.01083 -0.02889 -0.01822 0.15095 D60 -2.86744 -0.00308 0.00284 -0.11901 -0.11586 -2.98330 D61 2.28143 -0.00049 0.01443 -0.05283 -0.03839 2.24303 D62 -0.75518 -0.00548 0.00643 -0.14295 -0.13603 -0.89121 D63 -1.99172 0.00364 0.01897 -0.01717 0.00204 -1.98968 D64 1.25486 -0.00136 0.01098 -0.10729 -0.09560 1.15926 D65 -1.12213 0.00055 -0.01133 0.04718 0.03604 -1.08609 D66 2.96632 0.00045 -0.00327 0.04582 0.04268 3.00900 D67 0.89746 0.00174 -0.00719 0.06221 0.05512 0.95258 D68 0.80785 0.00289 -0.00401 0.06235 0.05765 0.86550 D69 -1.38689 0.00278 0.00406 0.06100 0.06429 -1.32260 D70 2.82743 0.00407 0.00013 0.07738 0.07673 2.90416 D71 3.04893 -0.00129 -0.00560 0.00990 0.00517 3.05411 D72 0.85419 -0.00139 0.00246 0.00854 0.01181 0.86601 D73 -1.21467 -0.00010 -0.00146 0.02493 0.02426 -1.19041 D74 0.17208 0.00126 0.00846 -0.02905 -0.02070 0.15138 D75 2.40862 -0.00118 0.00684 -0.05416 -0.04751 2.36111 D76 -1.80172 -0.00058 0.01151 -0.05976 -0.04831 -1.85003 D77 -1.86835 -0.00020 0.01451 -0.06865 -0.05421 -1.92256 D78 0.36819 -0.00265 0.01290 -0.09376 -0.08103 0.28717 D79 2.44103 -0.00204 0.01756 -0.09936 -0.08182 2.35921 D80 2.35475 -0.00087 0.01324 -0.07407 -0.06074 2.29401 D81 -1.69190 -0.00331 0.01162 -0.09918 -0.08755 -1.77945 D82 0.38095 -0.00271 0.01629 -0.10479 -0.08835 0.29260 D83 0.04665 -0.00221 0.00009 -0.03360 -0.03275 0.01390 D84 3.09527 0.00170 0.00648 0.04538 0.05355 -3.13436 D85 -0.24904 0.00235 -0.01172 0.08525 0.07238 -0.17667 D86 2.88270 0.00364 -0.00965 0.12408 0.11307 2.99577 Item Value Threshold Converged? Maximum Force 0.049405 0.000450 NO RMS Force 0.006381 0.000300 NO Maximum Displacement 0.361727 0.001800 NO RMS Displacement 0.069168 0.001200 NO Predicted change in Energy=-1.619820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143206 -1.151291 0.658872 2 6 0 -1.404801 -1.297729 -0.631460 3 1 0 -1.239536 -1.934172 1.384371 4 1 0 -1.611590 -2.233723 -1.110078 5 6 0 -0.751781 0.262619 1.083520 6 1 0 -0.511819 0.307313 2.134404 7 6 0 -1.912452 1.201351 0.694967 8 1 0 -2.777441 1.090604 1.339808 9 6 0 -2.320696 0.931994 -0.758730 10 1 0 -3.252048 0.392553 -0.823763 11 6 0 -1.278809 -0.000589 -1.443926 12 1 0 -1.561341 -0.130142 -2.479168 13 6 0 0.471181 0.710724 0.233662 14 1 0 0.619104 1.771731 0.396739 15 1 0 1.368694 0.215146 0.573289 16 6 0 0.201118 0.428540 -1.271822 17 1 0 0.489404 1.265490 -1.894126 18 1 0 0.789208 -0.425526 -1.579371 19 6 0 -2.527315 2.296201 -1.375928 20 6 0 -1.575121 2.684637 0.705076 21 8 0 -2.081264 3.254124 -0.463760 22 8 0 -2.988854 2.595509 -2.441872 23 8 0 -1.013191 3.338268 1.539078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324701 0.000000 3 H 1.071695 2.120364 0.000000 4 H 2.126083 1.071412 2.539770 0.000000 5 C 1.527311 2.408791 2.270309 3.432618 0.000000 6 H 2.168725 3.320177 2.473131 4.265329 1.078859 7 C 2.475473 2.874459 3.280182 3.892100 1.542514 8 H 2.856657 3.387355 3.393583 4.290956 2.203303 9 C 2.781395 2.413861 3.738542 3.263134 2.510666 10 H 3.004809 2.511246 3.786780 3.109728 3.147371 11 C 2.400888 1.535756 3.426302 2.282342 2.595191 12 H 3.326391 2.191298 4.276097 2.510375 3.674560 13 C 2.500829 2.881254 3.353529 3.848811 1.555214 14 H 3.423231 3.817718 4.261886 4.825988 2.151375 15 H 2.860789 3.381195 3.475671 4.208655 2.181513 16 C 2.833841 2.443163 3.835786 3.224860 2.546209 17 H 3.876086 3.428182 4.896489 4.156128 3.378263 18 H 3.044781 2.544199 3.895585 3.041981 3.152646 19 C 4.235726 3.838047 5.212838 4.629195 3.651967 20 C 3.860444 4.204114 4.680539 5.242746 2.585977 21 O 4.641975 4.604898 5.571580 5.545700 3.620870 22 O 5.201878 4.576474 6.182091 5.195384 4.782809 23 O 4.576877 5.133912 5.279563 6.198645 3.120174 6 7 8 9 10 6 H 0.000000 7 C 2.198420 0.000000 8 H 2.525464 1.084570 0.000000 9 C 3.468787 1.533770 2.153517 0.000000 10 H 4.033221 2.180645 2.322405 1.078259 0.000000 11 C 3.672536 2.533974 3.344514 1.557156 2.105430 12 H 4.751621 3.459954 4.189713 2.159782 2.423234 13 C 2.177579 2.476938 3.452739 2.971259 3.883531 14 H 2.538304 2.612097 3.590241 3.268439 4.286908 15 H 2.445793 3.428311 4.306322 3.987448 4.830578 16 C 3.482147 2.988757 4.016311 2.622266 3.482299 17 H 4.260235 3.532198 4.600129 3.049099 3.988253 18 H 4.002730 3.888226 4.851932 3.491105 4.191891 19 C 4.510026 2.421851 2.981820 1.511518 2.110450 20 C 2.970733 1.521194 2.095089 2.402159 3.225381 21 O 4.230520 2.363265 2.901437 2.353003 3.112704 22 O 5.684526 3.597509 4.075602 2.459000 2.746008 23 O 3.129292 2.467308 2.864311 3.574863 4.390072 11 12 13 14 15 11 C 0.000000 12 H 1.080895 0.000000 13 C 2.526406 3.492513 0.000000 14 H 3.182961 4.079498 1.083610 0.000000 15 H 3.335411 4.245211 1.080034 1.736666 0.000000 16 C 1.550470 2.208183 1.555327 2.182422 2.193901 17 H 2.220859 2.548651 2.198995 2.349716 2.822146 18 H 2.115564 2.534160 2.163168 2.960048 2.319528 19 C 2.615079 2.835028 3.754397 3.649298 4.827952 20 C 3.452021 4.250009 2.881998 2.396475 3.844710 21 O 3.492537 3.973090 3.670184 3.198427 4.713073 22 O 3.264947 3.077070 4.762640 4.664085 5.809091 23 O 4.485179 5.336350 3.288078 2.534435 4.044751 16 17 18 19 20 16 C 0.000000 17 H 1.082061 0.000000 18 H 1.081603 1.745992 0.000000 19 C 3.308073 3.229782 4.295173 0.000000 20 C 3.486133 3.609999 4.525689 2.321236 0.000000 21 O 3.721042 3.550907 4.798335 1.395933 1.395233 22 O 4.029975 3.763942 4.913686 1.199516 3.451068 23 O 4.224005 4.282650 5.209559 3.446119 1.199399 21 22 23 21 O 0.000000 22 O 2.273856 0.000000 23 O 2.271392 4.505874 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334297 0.235959 -0.905452 2 6 0 -2.199568 -1.036935 -0.564245 3 1 0 -3.105796 0.607068 -1.550120 4 1 0 -2.912078 -1.806472 -0.783484 5 6 0 -1.249902 1.168120 -0.368942 6 1 0 -1.438121 2.193719 -0.645812 7 6 0 0.106540 0.648222 -0.887707 8 1 0 0.256521 0.844165 -1.943833 9 6 0 0.206956 -0.860115 -0.628307 10 1 0 0.083218 -1.434884 -1.532172 11 6 0 -0.958769 -1.324028 0.293975 12 1 0 -0.833580 -2.377005 0.503498 13 6 0 -1.203810 1.029422 1.179390 14 1 0 -0.313501 1.536129 1.532672 15 1 0 -2.047511 1.532254 1.628614 16 6 0 -1.161855 -0.474216 1.574807 17 1 0 -0.428631 -0.664805 2.347409 18 1 0 -2.129266 -0.761440 1.964017 19 6 0 1.612365 -1.086282 -0.120015 20 6 0 1.328923 1.216723 -0.182995 21 8 0 2.196142 0.161903 0.103292 22 8 0 2.202326 -2.111800 0.077712 23 8 0 1.600188 2.353652 0.086016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2709126 0.8911336 0.6647906 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.2316594029 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 -0.022230 -0.015199 0.008947 Ang= -3.25 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.707803337 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006949041 0.003536797 -0.005271418 2 6 0.009576040 0.004565701 0.002857173 3 1 0.004929818 -0.000988694 -0.000924509 4 1 -0.004725456 0.000666020 0.000971182 5 6 0.003553453 -0.002917118 -0.001432785 6 1 -0.002897515 0.003666369 0.000812945 7 6 -0.006413728 0.002513894 -0.002420850 8 1 0.002549641 -0.003497995 0.003192697 9 6 -0.000983662 -0.002865313 -0.003359735 10 1 -0.003747284 0.003534537 0.000753366 11 6 -0.004939453 -0.008678284 0.002882001 12 1 0.003090027 -0.001029938 -0.000223286 13 6 0.000489940 0.005773495 0.000732166 14 1 0.002785984 -0.002368603 0.000428767 15 1 -0.000351379 -0.003096929 -0.000849139 16 6 -0.001418354 -0.001237497 0.002577084 17 1 -0.003849809 0.002373530 0.000306377 18 1 0.002258438 0.001822131 -0.002634637 19 6 0.000788309 0.007486898 -0.011772206 20 6 0.003475654 0.011128434 0.008506553 21 8 0.002848811 -0.005456682 0.000561741 22 8 0.009109112 -0.004516293 0.018874532 23 8 -0.009179547 -0.010414460 -0.014568018 ------------------------------------------------------------------- Cartesian Forces: Max 0.018874532 RMS 0.005334933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021404595 RMS 0.002820623 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.31D-02 DEPred=-1.62D-02 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-01 DXNew= 1.4270D+00 1.9723D+00 Trust test= 8.09D-01 RLast= 6.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.00450 0.00580 0.00685 0.00784 Eigenvalues --- 0.00952 0.01530 0.01921 0.02115 0.02848 Eigenvalues --- 0.03089 0.03550 0.04071 0.04358 0.04768 Eigenvalues --- 0.04945 0.05004 0.05181 0.05489 0.05731 Eigenvalues --- 0.06031 0.06384 0.07512 0.07687 0.07804 Eigenvalues --- 0.08030 0.08470 0.09255 0.09678 0.10867 Eigenvalues --- 0.13009 0.15863 0.15966 0.16403 0.19086 Eigenvalues --- 0.23290 0.23573 0.24742 0.25018 0.25132 Eigenvalues --- 0.25600 0.26014 0.27605 0.28274 0.28695 Eigenvalues --- 0.29122 0.30142 0.34179 0.35694 0.37074 Eigenvalues --- 0.37183 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37283 0.48735 Eigenvalues --- 0.58330 0.80500 1.05503 RFO step: Lambda=-1.01640449D-02 EMin= 3.98947668D-03 Quartic linear search produced a step of 0.19554. Iteration 1 RMS(Cart)= 0.06921197 RMS(Int)= 0.00266846 Iteration 2 RMS(Cart)= 0.00332238 RMS(Int)= 0.00062885 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00062884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50332 -0.00372 0.00131 -0.01374 -0.01219 2.49113 R2 2.02521 -0.00035 0.00029 -0.00079 -0.00050 2.02471 R3 2.88620 -0.00131 -0.00012 -0.01100 -0.01102 2.87518 R4 2.02467 -0.00010 -0.00039 -0.00032 -0.00071 2.02396 R5 2.90216 -0.00471 0.00299 -0.02111 -0.01802 2.88413 R6 2.03875 0.00030 -0.00112 0.00098 -0.00014 2.03861 R7 2.91493 -0.00069 -0.00529 0.00329 -0.00241 2.91252 R8 2.93893 0.00078 -0.00556 0.00506 0.00000 2.93892 R9 2.04954 0.00022 -0.00082 0.00118 0.00036 2.04990 R10 2.89841 -0.00299 -0.00528 0.00486 -0.00164 2.89677 R11 2.87464 -0.00201 0.00297 -0.00347 -0.00107 2.87357 R12 2.03761 0.00142 0.00016 0.00441 0.00457 2.04219 R13 2.94260 -0.00067 -0.00133 -0.00152 -0.00288 2.93972 R14 2.85635 -0.00215 0.00412 -0.00416 0.00032 2.85667 R15 2.04260 -0.00047 -0.00148 -0.00113 -0.00261 2.03999 R16 2.92996 -0.00125 -0.00382 -0.00203 -0.00608 2.92388 R17 2.04773 -0.00187 0.00082 -0.00598 -0.00516 2.04256 R18 2.04097 0.00086 -0.00113 0.00262 0.00149 2.04246 R19 2.93914 -0.00101 -0.00207 0.00140 -0.00032 2.93882 R20 2.04480 0.00063 -0.00167 0.00193 0.00025 2.04505 R21 2.04393 0.00054 -0.00088 0.00187 0.00099 2.04492 R22 2.63793 -0.00520 0.00547 -0.02147 -0.01523 2.62270 R23 2.26676 -0.02140 0.01208 -0.02788 -0.01580 2.25096 R24 2.63661 -0.00674 0.00392 -0.02581 -0.02170 2.61491 R25 2.26654 -0.02011 0.01221 -0.02604 -0.01383 2.25270 A1 2.16626 -0.00058 0.00113 0.00056 0.00125 2.16752 A2 2.00840 0.00129 -0.00211 0.00378 0.00088 2.00928 A3 2.10724 -0.00063 0.00093 -0.00136 -0.00088 2.10636 A4 2.17708 -0.00038 -0.00192 -0.00042 -0.00289 2.17419 A5 1.98858 0.00032 0.00158 0.00346 0.00414 1.99272 A6 2.11458 0.00016 0.00038 0.00177 0.00160 2.11618 A7 1.94570 0.00177 -0.00283 0.01173 0.00882 1.95452 A8 1.87602 -0.00064 0.00828 -0.00300 0.00508 1.88110 A9 1.89266 -0.00007 -0.00179 -0.00524 -0.00667 1.88599 A10 1.96873 -0.00099 -0.00156 -0.02611 -0.02718 1.94155 A11 1.92351 -0.00002 0.00357 0.01099 0.01471 1.93822 A12 1.85324 -0.00013 -0.00582 0.01178 0.00528 1.85852 A13 1.96948 -0.00009 -0.00530 -0.01368 -0.01881 1.95067 A14 1.90938 -0.00019 0.00532 0.00337 0.00881 1.91819 A15 2.00962 -0.00173 -0.00718 -0.02689 -0.03394 1.97568 A16 1.91060 0.00085 -0.00205 0.02304 0.02101 1.93161 A17 1.84676 0.00148 0.00628 0.00920 0.01503 1.86179 A18 1.80962 -0.00020 0.00367 0.00906 0.01171 1.82133 A19 1.95512 -0.00070 -0.00379 0.00460 0.00163 1.95674 A20 1.92212 0.00087 -0.00157 -0.00264 -0.00616 1.91596 A21 1.83889 -0.00164 -0.00051 -0.01013 -0.01258 1.82631 A22 1.82531 0.00124 0.00640 0.03512 0.04170 1.86701 A23 1.88476 0.00171 0.00148 0.01386 0.01544 1.90021 A24 2.04016 -0.00148 -0.00225 -0.03986 -0.04049 1.99967 A25 1.79073 0.00082 0.00585 0.03444 0.04071 1.83144 A26 1.96493 0.00097 0.00410 0.01179 0.01538 1.98031 A27 1.82694 0.00042 0.00458 0.01115 0.01648 1.84343 A28 1.89477 0.00143 0.00328 0.01111 0.01211 1.90688 A29 2.00871 -0.00230 -0.01252 -0.03973 -0.05329 1.95542 A30 1.97032 -0.00116 -0.00362 -0.02274 -0.02662 1.94370 A31 1.88308 0.00033 0.00379 0.01305 0.01697 1.90004 A32 1.92775 0.00138 -0.00398 0.00031 -0.00376 1.92399 A33 1.91785 -0.00190 -0.00073 -0.00829 -0.00974 1.90810 A34 1.86347 -0.00033 0.00051 -0.00008 0.00046 1.86393 A35 1.92519 0.00106 0.00392 0.00835 0.01240 1.93759 A36 1.94489 -0.00043 -0.00306 -0.01214 -0.01517 1.92972 A37 1.90011 0.00167 0.00279 0.00939 0.01071 1.91082 A38 1.98727 -0.00187 -0.00606 -0.02656 -0.03213 1.95514 A39 1.84302 0.00001 0.00302 0.01104 0.01420 1.85722 A40 1.94990 0.00007 0.00071 -0.00092 0.00031 1.95021 A41 1.90084 -0.00008 0.00078 0.00840 0.00910 1.90995 A42 1.87798 0.00022 -0.00088 0.00052 -0.00047 1.87751 A43 1.88477 0.00133 0.00373 0.01648 0.01937 1.90414 A44 2.26616 0.00035 -0.00432 -0.00343 -0.00797 2.25819 A45 2.13223 -0.00168 0.00150 -0.01295 -0.01169 2.12054 A46 1.88808 0.00080 0.00323 0.01114 0.01148 1.89955 A47 2.26516 0.00046 -0.00571 0.00121 -0.00488 2.26028 A48 2.12945 -0.00120 0.00239 -0.00944 -0.00749 2.12195 A49 1.96410 0.00015 -0.00530 0.00204 -0.00417 1.95992 D1 -0.14975 0.00254 0.01851 0.11151 0.12997 -0.01978 D2 3.07376 0.00111 0.01797 0.04466 0.06261 3.13637 D3 3.04604 0.00110 0.01962 0.04844 0.06813 3.11417 D4 -0.01364 -0.00033 0.01908 -0.01841 0.00077 -0.01287 D5 -3.09984 -0.00086 -0.01677 -0.01616 -0.03317 -3.13301 D6 1.01744 -0.00031 -0.01870 0.01107 -0.00824 1.00919 D7 -0.97920 0.00020 -0.01531 0.00147 -0.01364 -0.99284 D8 0.09395 -0.00224 -0.01571 -0.07696 -0.09272 0.00123 D9 -2.07196 -0.00170 -0.01764 -0.04973 -0.06779 -2.13975 D10 2.21458 -0.00119 -0.01425 -0.05933 -0.07319 2.14140 D11 -1.04043 0.00134 -0.00749 0.02606 0.01886 -1.02157 D12 -3.07379 -0.00126 -0.01620 -0.01223 -0.02820 -3.10200 D13 1.06291 -0.00068 -0.01703 0.00145 -0.01554 1.04737 D14 2.17982 -0.00001 -0.00788 -0.03801 -0.04578 2.13404 D15 0.14646 -0.00261 -0.01659 -0.07630 -0.09284 0.05361 D16 -2.00003 -0.00203 -0.01742 -0.06262 -0.08018 -2.08021 D17 1.28207 0.00159 -0.00464 -0.00508 -0.01014 1.27192 D18 -0.84943 0.00069 -0.00231 -0.02770 -0.03043 -0.87986 D19 -2.87842 0.00216 -0.00635 -0.02476 -0.03010 -2.90852 D20 -0.86979 0.00045 -0.00589 -0.00075 -0.00721 -0.87701 D21 -3.00128 -0.00045 -0.00357 -0.02338 -0.02750 -3.02879 D22 1.25291 0.00102 -0.00761 -0.02044 -0.02718 1.22574 D23 -2.97830 0.00114 -0.00545 -0.00675 -0.01279 -2.99110 D24 1.17339 0.00024 -0.00312 -0.02937 -0.03308 1.14031 D25 -0.85560 0.00171 -0.00716 -0.02644 -0.03275 -0.88835 D26 2.94903 -0.00049 0.01385 0.04843 0.06203 3.01106 D27 -1.30333 0.00006 0.01453 0.05602 0.07034 -1.23299 D28 0.84938 -0.00085 0.00729 0.03521 0.04234 0.89172 D29 -1.19995 0.00165 0.01146 0.06644 0.07791 -1.12203 D30 0.83088 0.00220 0.01215 0.07403 0.08623 0.91711 D31 2.98359 0.00128 0.00490 0.05322 0.05823 3.04182 D32 0.93749 0.00036 0.00806 0.04845 0.05670 0.99418 D33 2.96831 0.00090 0.00874 0.05604 0.06501 3.03332 D34 -1.16216 -0.00001 0.00149 0.03523 0.03701 -1.12515 D35 1.84424 0.00315 0.01517 0.09871 0.11416 1.95839 D36 -0.17936 0.00149 0.01053 0.05417 0.06525 -0.11411 D37 -2.39401 0.00386 0.01465 0.11163 0.12594 -2.26807 D38 -0.32218 0.00282 0.01958 0.09827 0.11766 -0.20452 D39 -2.34578 0.00116 0.01493 0.05372 0.06875 -2.27703 D40 1.72276 0.00353 0.01906 0.11119 0.12944 1.85220 D41 -2.28657 0.00088 0.01152 0.07396 0.08540 -2.20117 D42 1.97301 -0.00078 0.00687 0.02941 0.03650 2.00951 D43 -0.24164 0.00159 0.01100 0.08688 0.09719 -0.14445 D44 2.34259 -0.00262 -0.00874 -0.09798 -0.10833 2.23427 D45 -0.83304 -0.00047 -0.01759 0.00110 -0.01719 -0.85023 D46 -1.75277 -0.00277 -0.01560 -0.12686 -0.14362 -1.89639 D47 1.35478 -0.00061 -0.02446 -0.02779 -0.05248 1.30230 D48 0.25752 -0.00131 -0.01400 -0.09361 -0.10844 0.14908 D49 -2.91812 0.00085 -0.02285 0.00547 -0.01730 -2.93542 D50 1.11136 -0.00151 -0.01080 -0.05131 -0.06226 1.04910 D51 -3.08877 0.00066 -0.00201 -0.01527 -0.01631 -3.10507 D52 -0.86151 -0.00150 -0.01458 -0.06781 -0.08111 -0.94262 D53 -0.99226 -0.00185 -0.00922 -0.07572 -0.08566 -1.07792 D54 1.09080 0.00032 -0.00044 -0.03968 -0.03971 1.05110 D55 -2.96513 -0.00184 -0.01300 -0.09222 -0.10451 -3.06964 D56 -3.07485 -0.00406 -0.01443 -0.09555 -0.11073 3.09760 D57 -0.99179 -0.00189 -0.00564 -0.05951 -0.06477 -1.05657 D58 1.23546 -0.00404 -0.01821 -0.11205 -0.12958 1.10588 D59 0.15095 -0.00075 -0.00356 -0.04938 -0.05313 0.09781 D60 -2.98330 -0.00065 -0.02265 -0.06509 -0.08762 -3.07092 D61 2.24303 -0.00158 -0.00751 -0.04244 -0.05027 2.19276 D62 -0.89121 -0.00148 -0.02660 -0.05815 -0.08476 -0.97597 D63 -1.98968 0.00036 0.00040 -0.01211 -0.01150 -2.00118 D64 1.15926 0.00046 -0.01869 -0.02782 -0.04599 1.11327 D65 -1.08609 0.00085 0.00705 0.04153 0.04880 -1.03729 D66 3.00900 0.00082 0.00835 0.05484 0.06340 3.07240 D67 0.95258 0.00157 0.01078 0.06164 0.07256 1.02514 D68 0.86550 0.00101 0.01127 0.07100 0.08155 0.94705 D69 -1.32260 0.00098 0.01257 0.08431 0.09616 -1.22645 D70 2.90416 0.00174 0.01500 0.09111 0.10532 3.00948 D71 3.05411 0.00004 0.00101 0.03279 0.03465 3.08876 D72 0.86601 0.00001 0.00231 0.04610 0.04925 0.91526 D73 -1.19041 0.00076 0.00474 0.05291 0.05841 -1.13200 D74 0.15138 -0.00092 -0.00405 -0.05585 -0.06001 0.09137 D75 2.36111 -0.00204 -0.00929 -0.08390 -0.09337 2.26774 D76 -1.85003 -0.00178 -0.00945 -0.07842 -0.08787 -1.93790 D77 -1.92256 -0.00079 -0.01060 -0.07193 -0.08252 -2.00509 D78 0.28717 -0.00191 -0.01584 -0.09998 -0.11589 0.17128 D79 2.35921 -0.00165 -0.01600 -0.09450 -0.11039 2.24883 D80 2.29401 -0.00079 -0.01188 -0.06954 -0.08138 2.21263 D81 -1.77945 -0.00191 -0.01712 -0.09759 -0.11475 -1.89419 D82 0.29260 -0.00165 -0.01728 -0.09211 -0.10924 0.18336 D83 0.01390 -0.00018 -0.00640 -0.01232 -0.01812 -0.00422 D84 -3.13436 -0.00026 0.01047 0.00197 0.01314 -3.12122 D85 -0.17667 0.00100 0.01415 0.06882 0.08257 -0.09409 D86 2.99577 -0.00099 0.02211 -0.02116 0.00002 2.99580 Item Value Threshold Converged? Maximum Force 0.021405 0.000450 NO RMS Force 0.002821 0.000300 NO Maximum Displacement 0.477291 0.001800 NO RMS Displacement 0.069462 0.001200 NO Predicted change in Energy=-7.042576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114460 -1.152586 0.681426 2 6 0 -1.391627 -1.323438 -0.595982 3 1 0 -1.121429 -1.938694 1.409400 4 1 0 -1.635431 -2.265071 -1.044315 5 6 0 -0.760890 0.272345 1.080748 6 1 0 -0.535463 0.352864 2.132641 7 6 0 -1.946316 1.177704 0.692799 8 1 0 -2.795460 1.033158 1.352170 9 6 0 -2.343573 0.921147 -0.765336 10 1 0 -3.315405 0.455469 -0.846300 11 6 0 -1.320248 -0.045544 -1.427386 12 1 0 -1.586857 -0.191254 -2.463263 13 6 0 0.446420 0.730449 0.214016 14 1 0 0.624988 1.781637 0.391258 15 1 0 1.342634 0.206395 0.514593 16 6 0 0.134197 0.462911 -1.285802 17 1 0 0.319599 1.337247 -1.895974 18 1 0 0.772533 -0.331226 -1.650320 19 6 0 -2.406169 2.295506 -1.391763 20 6 0 -1.607576 2.659487 0.736123 21 8 0 -1.965832 3.235128 -0.470133 22 8 0 -2.736283 2.610271 -2.492127 23 8 0 -1.069908 3.289723 1.593307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318250 0.000000 3 H 1.071429 2.114971 0.000000 4 H 2.118305 1.071035 2.528129 0.000000 5 C 1.521479 2.399120 2.264220 3.423331 0.000000 6 H 2.169710 3.314874 2.473392 4.261052 1.078786 7 C 2.474341 2.867811 3.302406 3.868709 1.541237 8 H 2.837804 3.364459 3.411386 4.238764 2.189059 9 C 2.811442 2.443981 3.794971 3.275863 2.516715 10 H 3.124731 2.632126 3.953951 3.203569 3.205089 11 C 2.390603 1.526218 3.416270 2.274288 2.589339 12 H 3.322106 2.192418 4.274072 2.513263 3.668401 13 C 2.490109 2.872798 3.318346 3.858840 1.555212 14 H 3.423382 3.831823 4.234081 4.852444 2.161947 15 H 2.812823 3.324146 3.387284 4.172195 2.179379 16 C 2.835306 2.448476 3.822095 3.260642 2.537332 17 H 3.859895 3.420164 4.871740 4.186187 3.341010 18 H 3.110050 2.603786 3.941183 3.147267 3.189736 19 C 4.225631 3.841785 5.236937 4.638277 3.593526 20 C 3.844224 4.205333 4.672570 5.236603 2.556187 21 O 4.615513 4.596311 5.569030 5.539949 3.554602 22 O 5.182744 4.569193 6.206669 5.203555 4.704626 23 O 4.535154 5.116419 5.231904 6.175160 3.076163 6 7 8 9 10 6 H 0.000000 7 C 2.178075 0.000000 8 H 2.485865 1.084763 0.000000 9 C 3.462727 1.532903 2.168082 0.000000 10 H 4.075867 2.182854 2.331809 1.080679 0.000000 11 C 3.667208 2.526555 3.326526 1.555633 2.137598 12 H 4.745928 3.458899 4.185383 2.166336 2.453711 13 C 2.188102 2.480817 3.449176 2.963032 3.918062 14 H 2.533862 2.658433 3.630846 3.300077 4.337853 15 H 2.483301 3.434004 4.302196 3.967015 4.859155 16 C 3.485155 2.958770 3.983336 2.572976 3.477494 17 H 4.234369 3.444063 4.510710 2.923007 3.884920 18 H 4.060742 3.893483 4.858709 3.473003 4.239878 19 C 4.437885 2.409636 3.045363 1.511685 2.123670 20 C 2.901759 1.520626 2.106070 2.412032 3.206000 21 O 4.138579 2.363427 2.976196 2.363121 3.112773 22 O 5.597140 3.580510 4.155647 2.447277 2.772598 23 O 3.033423 2.457566 2.850924 3.577090 4.361987 11 12 13 14 15 11 C 0.000000 12 H 1.079515 0.000000 13 C 2.533276 3.485911 0.000000 14 H 3.229552 4.114955 1.080878 0.000000 15 H 3.305404 4.196149 1.080822 1.735400 0.000000 16 C 1.547250 2.185491 1.555157 2.189165 2.183470 17 H 2.195629 2.508527 2.199169 2.349931 2.852412 18 H 2.123922 2.499438 2.170081 2.941768 2.302368 19 C 2.580892 2.829020 3.628387 3.554031 4.695965 20 C 3.475704 4.285233 2.865778 2.423612 3.843238 21 O 3.477919 3.981995 3.544071 3.093053 4.592260 22 O 3.192519 3.028292 4.581106 4.505406 5.608613 23 O 4.506802 5.370307 3.278960 2.567473 4.060898 16 17 18 19 20 16 C 0.000000 17 H 1.082196 0.000000 18 H 1.082127 1.746224 0.000000 19 C 3.134180 2.932967 4.131672 0.000000 20 C 3.456429 3.519980 4.506039 2.301767 0.000000 21 O 3.572201 3.295173 4.648694 1.387872 1.383749 22 O 3.782331 3.363689 4.655408 1.191156 3.420233 23 O 4.210701 4.232963 5.198747 3.418290 1.192078 21 22 23 21 O 0.000000 22 O 2.252221 0.000000 23 O 2.250210 4.464217 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358870 0.388127 -0.789443 2 6 0 -2.269745 -0.908303 -0.567844 3 1 0 -3.176677 0.857081 -1.298594 4 1 0 -3.010088 -1.626483 -0.856331 5 6 0 -1.199725 1.216041 -0.254801 6 1 0 -1.328235 2.268083 -0.455976 7 6 0 0.096033 0.679488 -0.893969 8 1 0 0.172364 0.954977 -1.940387 9 6 0 0.168071 -0.842752 -0.728474 10 1 0 0.076069 -1.359466 -1.673148 11 6 0 -1.003175 -1.330345 0.171766 12 1 0 -0.923268 -2.397612 0.312872 13 6 0 -1.081345 0.949775 1.272867 14 1 0 -0.183995 1.425929 1.642106 15 1 0 -1.912334 1.400854 1.796473 16 6 0 -1.043604 -0.584087 1.526553 17 1 0 -0.218740 -0.863965 2.168748 18 1 0 -1.958171 -0.890452 2.017172 19 6 0 1.545708 -1.100733 -0.162124 20 6 0 1.356040 1.192603 -0.214706 21 8 0 2.160072 0.113895 0.108843 22 8 0 2.084247 -2.136770 0.073368 23 8 0 1.656524 2.306897 0.083804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838841 0.9118299 0.6780188 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.0787974327 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999537 -0.023559 -0.012688 0.014494 Ang= -3.49 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.714819882 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491606 0.001768976 0.001576547 2 6 -0.001253423 0.003429925 -0.002694347 3 1 0.000963906 -0.000104188 -0.000284742 4 1 -0.000597710 -0.000005444 0.000021404 5 6 0.004884694 -0.001167547 0.000010704 6 1 -0.000377142 0.002162765 0.000394413 7 6 -0.009630155 0.002610415 0.002571890 8 1 0.002272683 -0.003161727 0.001213597 9 6 -0.001356846 -0.001882660 0.000780694 10 1 -0.001047382 0.002792927 -0.000388620 11 6 -0.002465311 -0.002598719 0.001726676 12 1 0.000341326 -0.001742100 -0.000253661 13 6 0.001548217 0.000625961 0.000991209 14 1 0.001643899 -0.000164907 0.000244891 15 1 -0.000887472 -0.002136512 0.000447441 16 6 0.000617514 -0.000735359 -0.000317023 17 1 -0.001883209 0.002015914 0.000430873 18 1 0.001530510 0.001991627 -0.001582504 19 6 0.004245330 0.002885018 -0.008440803 20 6 0.009841581 0.002112474 0.000171673 21 8 -0.002530463 -0.004257107 0.000732987 22 8 0.000167761 -0.001762758 0.003086175 23 8 -0.005536704 -0.002676974 -0.000439472 ------------------------------------------------------------------- Cartesian Forces: Max 0.009841581 RMS 0.002743448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004228537 RMS 0.001115301 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.02D-03 DEPred=-7.04D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.94D-01 DXNew= 2.4000D+00 2.0819D+00 Trust test= 9.96D-01 RLast= 6.94D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00452 0.00468 0.00691 0.00933 Eigenvalues --- 0.00971 0.01733 0.01888 0.02125 0.02908 Eigenvalues --- 0.03165 0.03591 0.04240 0.04476 0.04734 Eigenvalues --- 0.04986 0.05025 0.05127 0.05362 0.05564 Eigenvalues --- 0.05858 0.06494 0.07618 0.07753 0.07808 Eigenvalues --- 0.07954 0.08595 0.09208 0.09583 0.10991 Eigenvalues --- 0.13247 0.15971 0.16004 0.16182 0.19150 Eigenvalues --- 0.23374 0.23673 0.24674 0.25043 0.25247 Eigenvalues --- 0.25524 0.26455 0.27656 0.28377 0.28637 Eigenvalues --- 0.29195 0.30322 0.34184 0.35870 0.37123 Eigenvalues --- 0.37213 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37260 0.37368 0.49057 Eigenvalues --- 0.58655 0.80549 1.00524 RFO step: Lambda=-6.58470372D-03 EMin= 3.31206721D-03 Quartic linear search produced a step of 0.60941. Iteration 1 RMS(Cart)= 0.08016789 RMS(Int)= 0.01024464 Iteration 2 RMS(Cart)= 0.00912925 RMS(Int)= 0.00145199 Iteration 3 RMS(Cart)= 0.00018400 RMS(Int)= 0.00143768 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00143768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49113 0.00230 -0.00743 0.00944 0.00179 2.49292 R2 2.02471 -0.00012 -0.00031 -0.00021 -0.00052 2.02419 R3 2.87518 -0.00112 -0.00672 -0.00578 -0.01227 2.86291 R4 2.02396 0.00013 -0.00043 0.00037 -0.00006 2.02390 R5 2.88413 -0.00319 -0.01098 -0.01160 -0.02300 2.86113 R6 2.03861 0.00047 -0.00008 0.00127 0.00119 2.03980 R7 2.91252 0.00185 -0.00147 -0.00478 -0.00607 2.90645 R8 2.93892 0.00048 0.00000 -0.00966 -0.00868 2.93025 R9 2.04990 -0.00062 0.00022 -0.00254 -0.00232 2.04758 R10 2.89677 0.00135 -0.00100 0.00244 0.00015 2.89692 R11 2.87357 -0.00174 -0.00065 -0.01698 -0.01672 2.85684 R12 2.04219 -0.00023 0.00279 -0.00083 0.00196 2.04415 R13 2.93972 -0.00155 -0.00175 -0.01836 -0.02067 2.91905 R14 2.85667 -0.00002 0.00019 -0.00171 -0.00283 2.85384 R15 2.03999 0.00039 -0.00159 0.00098 -0.00061 2.03938 R16 2.92388 0.00234 -0.00371 0.00787 0.00369 2.92757 R17 2.04256 0.00015 -0.00315 0.01520 0.01205 2.05461 R18 2.04246 0.00042 0.00091 0.00088 0.00179 2.04425 R19 2.93882 0.00169 -0.00020 0.00694 0.00750 2.94632 R20 2.04505 0.00106 0.00016 0.00313 0.00328 2.04834 R21 2.04492 -0.00003 0.00060 -0.00046 0.00015 2.04507 R22 2.62270 -0.00046 -0.00928 -0.00207 -0.01136 2.61134 R23 2.25096 -0.00336 -0.00963 -0.00125 -0.01088 2.24008 R24 2.61491 0.00094 -0.01322 0.00719 -0.00475 2.61016 R25 2.25270 -0.00423 -0.00843 -0.00530 -0.01374 2.23896 A1 2.16752 -0.00013 0.00076 0.00120 0.00133 2.16884 A2 2.00928 0.00023 0.00054 -0.00158 -0.00169 2.00759 A3 2.10636 -0.00010 -0.00053 0.00032 -0.00085 2.10552 A4 2.17419 -0.00020 -0.00176 -0.00187 -0.00389 2.17030 A5 1.99272 0.00044 0.00252 0.00440 0.00574 1.99847 A6 2.11618 -0.00025 0.00098 -0.00263 -0.00191 2.11427 A7 1.95452 0.00108 0.00538 0.01200 0.01677 1.97129 A8 1.88110 -0.00167 0.00309 -0.01498 -0.01147 1.86963 A9 1.88599 0.00047 -0.00406 0.00428 0.00040 1.88639 A10 1.94155 0.00021 -0.01657 -0.00460 -0.02076 1.92079 A11 1.93822 -0.00051 0.00896 -0.00358 0.00601 1.94423 A12 1.85852 0.00036 0.00322 0.00651 0.00852 1.86704 A13 1.95067 0.00005 -0.01147 -0.01338 -0.02419 1.92648 A14 1.91819 0.00021 0.00537 0.01087 0.01498 1.93317 A15 1.97568 -0.00190 -0.02068 -0.03155 -0.05191 1.92376 A16 1.93161 0.00027 0.01280 0.00899 0.02245 1.95405 A17 1.86179 0.00151 0.00916 0.03271 0.04037 1.90217 A18 1.82133 -0.00012 0.00713 -0.00636 0.00011 1.82144 A19 1.95674 -0.00038 0.00099 0.00037 0.00261 1.95935 A20 1.91596 0.00016 -0.00375 -0.00286 -0.00917 1.90680 A21 1.82631 0.00148 -0.00766 0.02037 0.00891 1.83522 A22 1.86701 0.00104 0.02542 0.02701 0.05275 1.91977 A23 1.90021 -0.00007 0.00941 0.00022 0.01077 1.91097 A24 1.99967 -0.00230 -0.02468 -0.04636 -0.06929 1.93038 A25 1.83144 -0.00009 0.02481 0.00901 0.03515 1.86660 A26 1.98031 -0.00013 0.00937 -0.00464 0.00391 1.98422 A27 1.84343 0.00046 0.01005 0.02619 0.03722 1.88064 A28 1.90688 -0.00001 0.00738 0.00645 0.01119 1.91808 A29 1.95542 -0.00035 -0.03247 -0.03753 -0.07219 1.88323 A30 1.94370 0.00011 -0.01622 0.00004 -0.01626 1.92744 A31 1.90004 0.00008 0.01034 0.00108 0.01185 1.91189 A32 1.92399 -0.00021 -0.00229 -0.01114 -0.01316 1.91082 A33 1.90810 -0.00042 -0.00594 -0.00040 -0.00814 1.89996 A34 1.86393 0.00006 0.00028 0.00440 0.00456 1.86849 A35 1.93759 -0.00002 0.00756 0.00583 0.01394 1.95152 A36 1.92972 0.00051 -0.00924 0.00017 -0.00892 1.92080 A37 1.91082 0.00033 0.00652 0.00456 0.00756 1.91838 A38 1.95514 -0.00050 -0.01958 -0.01639 -0.03476 1.92038 A39 1.85722 0.00047 0.00865 0.01741 0.02668 1.88390 A40 1.95021 0.00017 0.00019 -0.00184 -0.00070 1.94951 A41 1.90995 -0.00039 0.00555 0.00012 0.00587 1.91582 A42 1.87751 -0.00008 -0.00029 -0.00278 -0.00326 1.87425 A43 1.90414 -0.00278 0.01180 -0.02085 -0.01418 1.88996 A44 2.25819 0.00031 -0.00485 0.00606 -0.00065 2.25754 A45 2.12054 0.00251 -0.00713 0.01854 0.00962 2.13016 A46 1.89955 -0.00136 0.00699 -0.00424 -0.00335 1.89620 A47 2.26028 -0.00100 -0.00297 -0.00928 -0.01997 2.24032 A48 2.12195 0.00243 -0.00457 0.02674 0.01398 2.13593 A49 1.95992 0.00283 -0.00254 0.01354 0.01125 1.97118 D1 -0.01978 -0.00002 0.07921 0.00212 0.08138 0.06160 D2 3.13637 0.00024 0.03815 0.01010 0.04828 -3.09854 D3 3.11417 -0.00035 0.04152 -0.00604 0.03573 -3.13328 D4 -0.01287 -0.00009 0.00047 0.00194 0.00263 -0.01024 D5 -3.13301 -0.00037 -0.02022 -0.01019 -0.03087 3.11931 D6 1.00919 -0.00019 -0.00502 -0.00184 -0.00759 1.00161 D7 -0.99284 0.00000 -0.00831 -0.00399 -0.01190 -1.00474 D8 0.00123 -0.00069 -0.05650 -0.01803 -0.07470 -0.07346 D9 -2.13975 -0.00051 -0.04131 -0.00968 -0.05142 -2.19117 D10 2.14140 -0.00032 -0.04460 -0.01183 -0.05573 2.08567 D11 -1.02157 -0.00068 0.01149 0.00036 0.01240 -1.00917 D12 -3.10200 -0.00054 -0.01719 -0.01078 -0.02742 -3.12941 D13 1.04737 -0.00091 -0.00947 -0.02609 -0.03575 1.01162 D14 2.13404 -0.00044 -0.02790 0.00805 -0.01951 2.11453 D15 0.05361 -0.00029 -0.05658 -0.00310 -0.05932 -0.00571 D16 -2.08021 -0.00067 -0.04886 -0.01840 -0.06765 -2.14786 D17 1.27192 0.00015 -0.00618 -0.01624 -0.02318 1.24874 D18 -0.87986 -0.00037 -0.01854 -0.02623 -0.04560 -0.92546 D19 -2.90852 0.00081 -0.01835 -0.00602 -0.02376 -2.93228 D20 -0.87701 -0.00020 -0.00440 -0.01820 -0.02350 -0.90051 D21 -3.02879 -0.00073 -0.01676 -0.02820 -0.04592 -3.07471 D22 1.22574 0.00045 -0.01656 -0.00798 -0.02408 1.20166 D23 -2.99110 0.00007 -0.00779 -0.01529 -0.02409 -3.01518 D24 1.14031 -0.00045 -0.02016 -0.02528 -0.04651 1.09381 D25 -0.88835 0.00072 -0.01996 -0.00506 -0.02466 -0.91302 D26 3.01106 -0.00053 0.03780 0.04124 0.07886 3.08992 D27 -1.23299 -0.00053 0.04287 0.04084 0.08371 -1.14928 D28 0.89172 -0.00030 0.02580 0.03367 0.05941 0.95113 D29 -1.12203 0.00080 0.04748 0.05681 0.10414 -1.01789 D30 0.91711 0.00080 0.05255 0.05642 0.10898 1.02609 D31 3.04182 0.00103 0.03549 0.04925 0.08469 3.12651 D32 0.99418 0.00099 0.03455 0.05323 0.08768 1.08186 D33 3.03332 0.00099 0.03962 0.05284 0.09253 3.12585 D34 -1.12515 0.00122 0.02256 0.04567 0.06823 -1.05692 D35 1.95839 0.00209 0.06957 0.07024 0.14064 2.09903 D36 -0.11411 0.00093 0.03976 0.03810 0.07864 -0.03547 D37 -2.26807 0.00271 0.07675 0.08287 0.16034 -2.10773 D38 -0.20452 0.00169 0.07170 0.07346 0.14511 -0.05941 D39 -2.27703 0.00053 0.04190 0.04132 0.08312 -2.19391 D40 1.85220 0.00231 0.07889 0.08609 0.16481 2.01701 D41 -2.20117 -0.00012 0.05205 0.03481 0.08696 -2.11421 D42 2.00951 -0.00128 0.02224 0.00267 0.02496 2.03447 D43 -0.14445 0.00050 0.05923 0.04744 0.10666 -0.03779 D44 2.23427 -0.00093 -0.06602 0.01873 -0.04859 2.18567 D45 -0.85023 -0.00253 -0.01048 -0.25202 -0.26183 -1.11206 D46 -1.89639 -0.00100 -0.08752 0.00486 -0.08441 -1.98080 D47 1.30230 -0.00261 -0.03198 -0.26589 -0.29764 1.00466 D48 0.14908 -0.00008 -0.06608 0.02651 -0.03975 0.10933 D49 -2.93542 -0.00169 -0.01054 -0.24423 -0.25298 3.09478 D50 1.04910 -0.00020 -0.03794 -0.02844 -0.06597 0.98313 D51 -3.10507 -0.00042 -0.00994 -0.02530 -0.03348 -3.13855 D52 -0.94262 -0.00053 -0.04943 -0.04660 -0.09332 -1.03594 D53 -1.07792 -0.00047 -0.05220 -0.04378 -0.09704 -1.17496 D54 1.05110 -0.00069 -0.02420 -0.04064 -0.06455 0.98655 D55 -3.06964 -0.00080 -0.06369 -0.06194 -0.12438 3.08916 D56 3.09760 0.00032 -0.06748 -0.03426 -0.10246 2.99514 D57 -1.05657 0.00010 -0.03947 -0.03112 -0.06997 -1.12654 D58 1.10588 -0.00001 -0.07897 -0.05242 -0.12981 0.97608 D59 0.09781 -0.00122 -0.03238 -0.11036 -0.14281 -0.04500 D60 -3.07092 0.00022 -0.05340 0.05100 -0.00278 -3.07369 D61 2.19276 -0.00088 -0.03064 -0.09869 -0.12924 2.06353 D62 -0.97597 0.00055 -0.05165 0.06267 0.01080 -0.96517 D63 -2.00118 -0.00111 -0.00701 -0.09431 -0.10018 -2.10136 D64 1.11327 0.00033 -0.02803 0.06704 0.03985 1.15313 D65 -1.03729 0.00100 0.02974 0.05535 0.08556 -0.95173 D66 3.07240 0.00089 0.03864 0.06598 0.10514 -3.10564 D67 1.02514 0.00097 0.04422 0.06762 0.11222 1.13737 D68 0.94705 0.00098 0.04970 0.06267 0.11105 1.05810 D69 -1.22645 0.00087 0.05860 0.07329 0.13064 -1.09581 D70 3.00948 0.00096 0.06418 0.07493 0.13772 -3.13599 D71 3.08876 0.00079 0.02112 0.04386 0.06608 -3.12835 D72 0.91526 0.00068 0.03002 0.05449 0.08566 1.00092 D73 -1.13200 0.00077 0.03560 0.05613 0.09274 -1.03926 D74 0.09137 -0.00070 -0.03657 -0.05737 -0.09412 -0.00275 D75 2.26774 -0.00098 -0.05690 -0.07644 -0.13373 2.13402 D76 -1.93790 -0.00123 -0.05355 -0.08098 -0.13439 -2.07229 D77 -2.00509 -0.00052 -0.05029 -0.06211 -0.11237 -2.11746 D78 0.17128 -0.00080 -0.07062 -0.08119 -0.15197 0.01931 D79 2.24883 -0.00105 -0.06727 -0.08572 -0.15264 2.09619 D80 2.21263 -0.00091 -0.04960 -0.07140 -0.12113 2.09150 D81 -1.89419 -0.00119 -0.06993 -0.09047 -0.16073 -2.05492 D82 0.18336 -0.00144 -0.06658 -0.09500 -0.16140 0.02196 D83 -0.00422 0.00134 -0.01104 0.13669 0.12663 0.12241 D84 -3.12122 0.00007 0.00801 -0.00941 -0.00093 -3.12215 D85 -0.09409 -0.00090 0.05032 -0.10356 -0.05453 -0.14863 D86 2.99580 0.00044 0.00001 0.14033 0.14206 3.13786 Item Value Threshold Converged? Maximum Force 0.004229 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.468551 0.001800 NO RMS Displacement 0.083277 0.001200 NO Predicted change in Energy=-6.077423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094652 -1.146448 0.713588 2 6 0 -1.400822 -1.340036 -0.554902 3 1 0 -1.035238 -1.926319 1.445466 4 1 0 -1.674097 -2.287526 -0.972792 5 6 0 -0.750358 0.282969 1.078855 6 1 0 -0.526930 0.407200 2.127561 7 6 0 -1.957641 1.152984 0.690183 8 1 0 -2.785890 0.972143 1.364975 9 6 0 -2.348573 0.917397 -0.773275 10 1 0 -3.363115 0.555721 -0.873317 11 6 0 -1.363890 -0.089562 -1.407715 12 1 0 -1.627951 -0.260824 -2.439994 13 6 0 0.437516 0.734052 0.190091 14 1 0 0.670815 1.775811 0.396080 15 1 0 1.316562 0.156179 0.442222 16 6 0 0.061172 0.509530 -1.306182 17 1 0 0.118568 1.429643 -1.876276 18 1 0 0.750881 -0.192932 -1.755644 19 6 0 -2.227664 2.268731 -1.436558 20 6 0 -1.586741 2.617410 0.748133 21 8 0 -1.874596 3.194493 -0.473312 22 8 0 -2.488336 2.586192 -2.548512 23 8 0 -1.261574 3.256822 1.691103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319198 0.000000 3 H 1.071156 2.116330 0.000000 4 H 2.117000 1.071003 2.527169 0.000000 5 C 1.514989 2.392992 2.257546 3.416137 0.000000 6 H 2.176109 3.318453 2.483736 4.264942 1.079415 7 C 2.456153 2.841731 3.302028 3.831839 1.538026 8 H 2.788013 3.309156 3.387085 4.162533 2.167999 9 C 2.835937 2.458032 3.838539 3.281197 2.527287 10 H 3.249856 2.746976 4.117801 3.308584 3.272899 11 C 2.385251 1.514047 3.409153 2.261953 2.588094 12 H 3.318707 2.184001 4.268721 2.502465 3.667176 13 C 2.481505 2.869903 3.289764 3.865377 1.550620 14 H 3.428890 3.860641 4.209227 4.887037 2.171288 15 H 2.753984 3.258388 3.297614 4.113149 2.166456 16 C 2.856163 2.474418 3.834976 3.308449 2.529489 17 H 3.849097 3.424281 4.860836 4.224604 3.286746 18 H 3.226808 2.717987 4.054868 3.298590 3.242620 19 C 4.191693 3.805810 5.227465 4.613133 3.528879 20 C 3.796047 4.170593 4.629892 5.198808 2.501705 21 O 4.567364 4.559943 5.532536 5.508377 3.485701 22 O 5.149394 4.535685 6.198880 5.186425 4.634997 23 O 4.513555 5.118108 5.193892 6.164925 3.078959 6 7 8 9 10 6 H 0.000000 7 C 2.160829 0.000000 8 H 2.450224 1.083534 0.000000 9 C 3.463169 1.532985 2.183199 0.000000 10 H 4.131739 2.185547 2.348733 1.081717 0.000000 11 C 3.666804 2.509509 3.291977 1.544694 2.167688 12 H 4.745636 3.450444 4.163991 2.164591 2.476291 13 C 2.188785 2.482413 3.439097 2.953639 3.950624 14 H 2.511118 2.717203 3.678784 3.349772 4.401429 15 H 2.510347 3.431546 4.283384 3.935747 4.877463 16 C 3.485244 2.911205 3.931266 2.501443 3.451847 17 H 4.182436 3.312688 4.376174 2.750599 3.727168 18 H 4.131856 3.889685 4.858437 3.435767 4.273633 19 C 4.365861 2.416782 3.137092 1.510188 2.130938 20 C 2.812659 1.511776 2.127289 2.405227 3.167833 21 O 4.043482 2.351250 3.024665 2.345165 3.055947 22 O 5.519129 3.581183 4.243711 2.440467 2.773866 23 O 2.974986 2.431559 2.765801 3.567581 4.276525 11 12 13 14 15 11 C 0.000000 12 H 1.079194 0.000000 13 C 2.544875 3.489023 0.000000 14 H 3.297472 4.180374 1.087254 0.000000 15 H 3.266110 4.141403 1.081771 1.744226 0.000000 16 C 1.549201 2.175342 1.559127 2.207448 2.181233 17 H 2.173757 2.495152 2.203508 2.363983 2.903848 18 H 2.145693 2.476244 2.177930 2.917580 2.296190 19 C 2.511670 2.786609 3.479140 3.464493 4.533677 20 C 3.467714 4.295356 2.820650 2.434910 3.818430 21 O 3.452383 3.983452 3.440892 3.040990 4.500338 22 O 3.118567 2.976162 4.414859 4.394039 5.415414 23 O 4.561954 5.438200 3.391801 2.757645 4.221430 16 17 18 19 20 16 C 0.000000 17 H 1.083933 0.000000 18 H 1.082205 1.745601 0.000000 19 C 2.889733 2.530262 3.877284 0.000000 20 C 3.373275 3.347595 4.430733 2.303309 0.000000 21 O 3.413195 3.009271 4.473495 1.381859 1.381236 22 O 3.515097 2.930095 4.341048 1.185400 3.417853 23 O 4.275627 4.239053 5.275494 3.419344 1.184809 21 22 23 21 O 0.000000 22 O 2.247924 0.000000 23 O 2.250416 4.464193 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357127 0.553304 -0.671066 2 6 0 -2.312790 -0.763584 -0.606842 3 1 0 -3.191004 1.111070 -1.046457 4 1 0 -3.082252 -1.412672 -0.972436 5 6 0 -1.147499 1.263938 -0.099233 6 1 0 -1.209019 2.337873 -0.188767 7 6 0 0.084768 0.741301 -0.856790 8 1 0 0.094209 1.123009 -1.870819 9 6 0 0.135806 -0.790400 -0.820346 10 1 0 0.112863 -1.224880 -1.810705 11 6 0 -1.049940 -1.319737 0.016249 12 1 0 -1.022312 -2.398007 0.051328 13 6 0 -0.987923 0.827848 1.380220 14 1 0 -0.094603 1.284180 1.799579 15 1 0 -1.829256 1.189883 1.955823 16 6 0 -0.927374 -0.728834 1.443076 17 1 0 -0.013437 -1.075765 1.911337 18 1 0 -1.754680 -1.103851 2.031374 19 6 0 1.448490 -1.125813 -0.153243 20 6 0 1.351997 1.175472 -0.156008 21 8 0 2.115316 0.055505 0.110130 22 8 0 1.946168 -2.184833 0.036405 23 8 0 1.758396 2.275352 0.013920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872946 0.9387263 0.6901345 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 841.2909265971 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.72D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999340 -0.030685 -0.011163 0.015898 Ang= -4.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.714906470 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005197612 -0.002294666 0.000389817 2 6 -0.003042755 0.000374976 0.000571909 3 1 -0.002181226 -0.000202323 0.000222951 4 1 0.001692037 -0.000510754 -0.000280539 5 6 0.001999983 -0.004584963 -0.000768517 6 1 0.000565152 0.000172010 0.000045451 7 6 0.001287262 0.000929521 -0.001373386 8 1 0.001785672 0.002090849 -0.000202709 9 6 0.004847359 -0.006184252 -0.000837466 10 1 0.000548620 0.001839351 -0.001563513 11 6 0.000410596 -0.000887572 -0.000540127 12 1 -0.000661322 -0.001594471 -0.000247573 13 6 0.002396058 0.000137074 0.000135370 14 1 0.000382309 -0.003055101 -0.001783407 15 1 -0.000723159 -0.000242475 0.000510399 16 6 0.003920808 -0.002019135 -0.001315768 17 1 0.000788697 0.000060920 0.000676074 18 1 0.000446780 0.001376342 -0.000462346 19 6 -0.020454612 0.002991039 0.012174952 20 6 -0.031649422 0.001711553 0.003419839 21 8 0.014747511 0.003772607 -0.004023993 22 8 0.005337085 0.000572075 -0.009508965 23 8 0.012358954 0.005547392 0.004761545 ------------------------------------------------------------------- Cartesian Forces: Max 0.031649422 RMS 0.005860836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010506758 RMS 0.002421360 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.66D-05 DEPred=-6.08D-03 R= 1.42D-02 Trust test= 1.42D-02 RLast= 9.65D-01 DXMaxT set to 1.04D+00 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.00447 0.00615 0.00721 0.00946 Eigenvalues --- 0.01607 0.01888 0.02129 0.02855 0.03116 Eigenvalues --- 0.03474 0.03679 0.04344 0.04604 0.04740 Eigenvalues --- 0.04975 0.05007 0.05106 0.05213 0.05522 Eigenvalues --- 0.05738 0.06628 0.07631 0.07712 0.07911 Eigenvalues --- 0.07999 0.08688 0.09281 0.09681 0.10985 Eigenvalues --- 0.13135 0.15778 0.15991 0.16121 0.19206 Eigenvalues --- 0.22845 0.23768 0.24652 0.24788 0.24984 Eigenvalues --- 0.25511 0.26133 0.27581 0.28406 0.28655 Eigenvalues --- 0.29150 0.30202 0.34437 0.35937 0.37122 Eigenvalues --- 0.37210 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37250 0.37286 0.49001 Eigenvalues --- 0.59678 0.80582 1.02850 RFO step: Lambda=-4.30198519D-03 EMin= 3.44750016D-03 Quartic linear search produced a step of -0.48498. Iteration 1 RMS(Cart)= 0.02692683 RMS(Int)= 0.00245928 Iteration 2 RMS(Cart)= 0.00189819 RMS(Int)= 0.00124237 Iteration 3 RMS(Cart)= 0.00000758 RMS(Int)= 0.00124236 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49292 -0.00067 -0.00087 0.00537 0.00461 2.49753 R2 2.02419 0.00018 0.00025 -0.00017 0.00008 2.02428 R3 2.86291 0.00086 0.00595 -0.00688 -0.00107 2.86184 R4 2.02390 0.00013 0.00003 0.00059 0.00062 2.02452 R5 2.86113 0.00042 0.01115 -0.01694 -0.00555 2.85558 R6 2.03980 0.00018 -0.00058 0.00204 0.00146 2.04126 R7 2.90645 0.01051 0.00294 0.02214 0.02489 2.93133 R8 2.93025 0.00205 0.00421 0.00028 0.00411 2.93436 R9 2.04758 -0.00184 0.00113 -0.00446 -0.00333 2.04425 R10 2.89692 0.00313 -0.00007 0.01106 0.01134 2.90826 R11 2.85684 0.00567 0.00811 -0.00344 0.00372 2.86057 R12 2.04415 -0.00098 -0.00095 -0.00152 -0.00247 2.04168 R13 2.91905 0.00646 0.01003 -0.00724 0.00313 2.92217 R14 2.85384 0.00405 0.00137 0.00302 0.00541 2.85925 R15 2.03938 0.00065 0.00029 0.00210 0.00239 2.04177 R16 2.92757 0.00357 -0.00179 0.01416 0.01254 2.94011 R17 2.05461 -0.00318 -0.00584 0.00366 -0.00218 2.05243 R18 2.04425 -0.00034 -0.00087 0.00132 0.00045 2.04470 R19 2.94632 -0.00021 -0.00364 0.00764 0.00369 2.95001 R20 2.04834 -0.00026 -0.00159 0.00392 0.00232 2.05066 R21 2.04507 -0.00042 -0.00007 -0.00047 -0.00054 2.04453 R22 2.61134 0.00279 0.00551 -0.00168 0.00426 2.61560 R23 2.24008 0.00790 0.00528 -0.00235 0.00292 2.24300 R24 2.61016 0.00149 0.00230 0.00598 0.00761 2.61777 R25 2.23896 0.01018 0.00666 -0.00382 0.00284 2.24181 A1 2.16884 -0.00042 -0.00064 0.00047 -0.00020 2.16864 A2 2.00759 -0.00029 0.00082 -0.00248 -0.00154 2.00605 A3 2.10552 0.00075 0.00041 0.00232 0.00271 2.10823 A4 2.17030 -0.00052 0.00189 -0.00214 -0.00059 2.16970 A5 1.99847 0.00071 -0.00279 0.00443 0.00197 2.00044 A6 2.11427 -0.00018 0.00093 -0.00196 -0.00137 2.11290 A7 1.97129 0.00018 -0.00813 0.01267 0.00470 1.97599 A8 1.86963 0.00064 0.00556 -0.01399 -0.00859 1.86104 A9 1.88639 -0.00241 -0.00019 -0.00768 -0.00783 1.87856 A10 1.92079 -0.00157 0.01007 -0.01087 -0.00087 1.91992 A11 1.94423 -0.00019 -0.00291 -0.00493 -0.00812 1.93611 A12 1.86704 0.00357 -0.00413 0.02538 0.02162 1.88866 A13 1.92648 -0.00041 0.01173 -0.01791 -0.00644 1.92004 A14 1.93317 -0.00334 -0.00726 -0.00188 -0.00857 1.92460 A15 1.92376 0.00465 0.02518 -0.01865 0.00627 1.93004 A16 1.95405 0.00217 -0.01089 0.02175 0.01060 1.96465 A17 1.90217 -0.00313 -0.01958 0.01964 0.00069 1.90285 A18 1.82144 0.00021 -0.00005 -0.00209 -0.00194 1.81950 A19 1.95935 0.00158 -0.00126 0.01156 0.00981 1.96916 A20 1.90680 0.00039 0.00445 -0.00308 0.00205 1.90885 A21 1.83522 -0.00184 -0.00432 0.01027 0.00777 1.84299 A22 1.91977 -0.00152 -0.02558 0.02521 -0.00050 1.91927 A23 1.91097 -0.00167 -0.00522 -0.00848 -0.01437 1.89661 A24 1.93038 0.00318 0.03360 -0.03761 -0.00476 1.92562 A25 1.86660 -0.00046 -0.01705 0.00818 -0.00939 1.85721 A26 1.98422 -0.00010 -0.00190 -0.00911 -0.01085 1.97337 A27 1.88064 -0.00185 -0.01805 0.02433 0.00604 1.88668 A28 1.91808 -0.00102 -0.00543 0.00390 -0.00098 1.91709 A29 1.88323 0.00383 0.03501 -0.02698 0.00881 1.89203 A30 1.92744 -0.00017 0.00788 -0.00111 0.00681 1.93425 A31 1.91189 0.00064 -0.00575 0.00788 0.00203 1.91392 A32 1.91082 -0.00079 0.00638 -0.01375 -0.00750 1.90333 A33 1.89996 0.00096 0.00395 -0.00364 0.00086 1.90083 A34 1.86849 0.00010 -0.00221 0.00487 0.00270 1.87119 A35 1.95152 -0.00133 -0.00676 0.00097 -0.00601 1.94551 A36 1.92080 0.00039 0.00433 0.00343 0.00780 1.92859 A37 1.91838 -0.00121 -0.00367 -0.00087 -0.00333 1.91505 A38 1.92038 0.00132 0.01686 -0.01454 0.00185 1.92223 A39 1.88390 0.00046 -0.01294 0.02348 0.01031 1.89421 A40 1.94951 -0.00051 0.00034 -0.00675 -0.00670 1.94281 A41 1.91582 0.00058 -0.00285 0.00515 0.00220 1.91802 A42 1.87425 -0.00058 0.00158 -0.00538 -0.00377 1.87047 A43 1.88996 0.00292 0.00688 -0.01061 -0.00876 1.88119 A44 2.25754 -0.00102 0.00031 0.00756 -0.00045 2.25709 A45 2.13016 -0.00125 -0.00467 0.02035 0.00722 2.13738 A46 1.89620 0.00128 0.00163 0.00305 -0.00035 1.89584 A47 2.24032 0.00295 0.00968 -0.00216 0.00363 2.24395 A48 2.13593 -0.00292 -0.00678 0.01603 0.00528 2.14121 A49 1.97118 -0.00173 -0.00546 0.01797 0.01343 1.98461 D1 0.06160 -0.00113 -0.03947 -0.01425 -0.05371 0.00788 D2 -3.09854 -0.00033 -0.02341 0.00636 -0.01700 -3.11554 D3 -3.13328 -0.00024 -0.01733 -0.00766 -0.02508 3.12482 D4 -0.01024 0.00056 -0.00128 0.01295 0.01164 0.00140 D5 3.11931 0.00005 0.01497 -0.01677 -0.00162 3.11769 D6 1.00161 0.00147 0.00368 -0.00146 0.00244 1.00405 D7 -1.00474 -0.00182 0.00577 -0.02011 -0.01448 -1.01923 D8 -0.07346 0.00087 0.03623 -0.01050 0.02584 -0.04762 D9 -2.19117 0.00229 0.02494 0.00481 0.02990 -2.16126 D10 2.08567 -0.00100 0.02703 -0.01384 0.01298 2.09864 D11 -1.00917 -0.00187 -0.00601 -0.01280 -0.01897 -1.02814 D12 -3.12941 -0.00020 0.01330 -0.01774 -0.00469 -3.13410 D13 1.01162 0.00143 0.01734 -0.02799 -0.01054 1.00108 D14 2.11453 -0.00110 0.00946 0.00707 0.01644 2.13097 D15 -0.00571 0.00057 0.02877 0.00213 0.03072 0.02501 D16 -2.14786 0.00220 0.03281 -0.00811 0.02487 -2.12299 D17 1.24874 -0.00018 0.01124 -0.01945 -0.00791 1.24083 D18 -0.92546 -0.00029 0.02212 -0.03323 -0.01087 -0.93633 D19 -2.93228 -0.00133 0.01152 -0.01859 -0.00718 -2.93946 D20 -0.90051 0.00015 0.01140 -0.01946 -0.00770 -0.90820 D21 -3.07471 0.00004 0.02227 -0.03324 -0.01065 -3.08536 D22 1.20166 -0.00101 0.01168 -0.01860 -0.00696 1.19470 D23 -3.01518 -0.00090 0.01168 -0.02272 -0.01068 -3.02586 D24 1.09381 -0.00101 0.02255 -0.03650 -0.01363 1.08017 D25 -0.91302 -0.00206 0.01196 -0.02187 -0.00994 -0.92296 D26 3.08992 0.00090 -0.03825 0.05118 0.01295 3.10286 D27 -1.14928 0.00094 -0.04060 0.05366 0.01303 -1.13625 D28 0.95113 0.00152 -0.02881 0.04733 0.01854 0.96967 D29 -1.01789 -0.00069 -0.05050 0.05851 0.00811 -1.00978 D30 1.02609 -0.00066 -0.05285 0.06099 0.00820 1.03429 D31 3.12651 -0.00007 -0.04107 0.05466 0.01371 3.14022 D32 1.08186 -0.00046 -0.04252 0.05840 0.01597 1.09783 D33 3.12585 -0.00042 -0.04487 0.06088 0.01606 -3.14128 D34 -1.05692 0.00016 -0.03309 0.05455 0.02157 -1.03536 D35 2.09903 -0.00121 -0.06821 0.08237 0.01382 2.11285 D36 -0.03547 -0.00061 -0.03814 0.04470 0.00632 -0.02916 D37 -2.10773 -0.00352 -0.07776 0.08468 0.00659 -2.10114 D38 -0.05941 0.00022 -0.07038 0.09127 0.02088 -0.03853 D39 -2.19391 0.00082 -0.04031 0.05359 0.01337 -2.18054 D40 2.01701 -0.00209 -0.07993 0.09358 0.01365 2.03066 D41 -2.11421 0.00273 -0.04217 0.05825 0.01587 -2.09834 D42 2.03447 0.00333 -0.01211 0.02057 0.00836 2.04283 D43 -0.03779 0.00042 -0.05173 0.06056 0.00863 -0.02916 D44 2.18567 -0.00490 0.02357 -0.12623 -0.10237 2.08330 D45 -1.11206 0.00420 0.12698 -0.00251 0.12415 -0.98791 D46 -1.98080 -0.00450 0.04093 -0.14747 -0.10596 -2.08675 D47 1.00466 0.00460 0.14435 -0.02376 0.12056 1.12521 D48 0.10933 -0.00340 0.01928 -0.11359 -0.09430 0.01503 D49 3.09478 0.00570 0.12269 0.01013 0.13221 -3.05619 D50 0.98313 0.00099 0.03200 -0.02686 0.00481 0.98793 D51 -3.13855 -0.00005 0.01624 -0.03041 -0.01491 3.12972 D52 -1.03594 0.00147 0.04526 -0.04593 -0.00176 -1.03770 D53 -1.17496 -0.00025 0.04706 -0.05597 -0.00858 -1.18353 D54 0.98655 -0.00129 0.03130 -0.05952 -0.02829 0.95826 D55 3.08916 0.00024 0.06032 -0.07504 -0.01514 3.07402 D56 2.99514 0.00078 0.04969 -0.03745 0.01269 3.00783 D57 -1.12654 -0.00026 0.03394 -0.04100 -0.00703 -1.13357 D58 0.97608 0.00126 0.06295 -0.05652 0.00612 0.98220 D59 -0.04500 0.00279 0.06926 0.01031 0.07912 0.03413 D60 -3.07369 -0.00384 0.00135 -0.16690 -0.16495 3.04454 D61 2.06353 0.00273 0.06268 0.02542 0.08755 2.15108 D62 -0.96517 -0.00391 -0.00524 -0.15179 -0.15653 -1.12170 D63 -2.10136 0.00178 0.04859 0.02709 0.07470 -2.02666 D64 1.15313 -0.00486 -0.01933 -0.15012 -0.16937 0.98375 D65 -0.95173 -0.00094 -0.04149 0.05836 0.01661 -0.93511 D66 -3.10564 -0.00038 -0.05099 0.07726 0.02603 -3.07961 D67 1.13737 -0.00067 -0.05443 0.07822 0.02358 1.16094 D68 1.05810 -0.00048 -0.05386 0.06661 0.01323 1.07133 D69 -1.09581 0.00009 -0.06336 0.08551 0.02265 -1.07316 D70 -3.13599 -0.00020 -0.06679 0.08647 0.02019 -3.11580 D71 -3.12835 0.00054 -0.03204 0.05402 0.02165 -3.10670 D72 1.00092 0.00111 -0.04154 0.07292 0.03107 1.03199 D73 -1.03926 0.00082 -0.04498 0.07388 0.02861 -1.01065 D74 -0.00275 -0.00022 0.04565 -0.06688 -0.02114 -0.02389 D75 2.13402 0.00027 0.06485 -0.09062 -0.02562 2.10840 D76 -2.07229 -0.00040 0.06518 -0.09823 -0.03310 -2.10539 D77 -2.11746 -0.00081 0.05450 -0.07493 -0.02041 -2.13787 D78 0.01931 -0.00033 0.07370 -0.09866 -0.02489 -0.00558 D79 2.09619 -0.00100 0.07403 -0.10628 -0.03237 2.06382 D80 2.09150 -0.00036 0.05874 -0.08390 -0.02507 2.06644 D81 -2.05492 0.00013 0.07795 -0.10764 -0.02954 -2.08447 D82 0.02196 -0.00054 0.07827 -0.11525 -0.03702 -0.01507 D83 0.12241 -0.00541 -0.06141 -0.08719 -0.14885 -0.02644 D84 -3.12215 0.00063 0.00045 0.07364 0.07433 -3.04781 D85 -0.14863 0.00583 0.02645 0.12788 0.15553 0.00691 D86 3.13786 -0.00322 -0.06890 0.01494 -0.05473 3.08313 Item Value Threshold Converged? Maximum Force 0.010507 0.000450 NO RMS Force 0.002421 0.000300 NO Maximum Displacement 0.182888 0.001800 NO RMS Displacement 0.026946 0.001200 NO Predicted change in Energy=-5.024458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088576 -1.140251 0.715172 2 6 0 -1.408770 -1.329592 -0.553034 3 1 0 -1.041241 -1.920123 1.447995 4 1 0 -1.660489 -2.280777 -0.976866 5 6 0 -0.748156 0.289287 1.081238 6 1 0 -0.513803 0.416525 2.127994 7 6 0 -1.982865 1.149820 0.705494 8 1 0 -2.797129 0.946833 1.388137 9 6 0 -2.371301 0.911781 -0.764517 10 1 0 -3.381058 0.544316 -0.876964 11 6 0 -1.373624 -0.081509 -1.404211 12 1 0 -1.646430 -0.263419 -2.433716 13 6 0 0.442337 0.732747 0.188356 14 1 0 0.689052 1.769699 0.396866 15 1 0 1.312060 0.140013 0.439327 16 6 0 0.054841 0.527772 -1.309909 17 1 0 0.099596 1.461943 -1.860272 18 1 0 0.751092 -0.153755 -1.780338 19 6 0 -2.270411 2.263918 -1.435986 20 6 0 -1.643027 2.623638 0.767122 21 8 0 -1.829481 3.173593 -0.490550 22 8 0 -2.391556 2.545120 -2.582760 23 8 0 -1.213615 3.246052 1.681203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321635 0.000000 3 H 1.071200 2.118472 0.000000 4 H 2.119168 1.071330 2.528535 0.000000 5 C 1.514421 2.393329 2.258739 3.416632 0.000000 6 H 2.179446 3.322319 2.490083 4.269717 1.080189 7 C 2.458510 2.839183 3.295833 3.834482 1.551195 8 H 2.779920 3.298150 3.362464 4.159645 2.173670 9 C 2.836494 2.448457 3.831964 3.277616 2.535529 10 H 3.260083 2.739778 4.117480 3.309303 3.291165 11 C 2.386205 1.511108 3.409701 2.258693 2.589625 12 H 3.315951 2.174895 4.263637 2.488442 3.669780 13 C 2.475753 2.868710 3.290200 3.854990 1.552794 14 H 3.424776 3.861188 4.208749 4.879942 2.173833 15 H 2.734634 3.247682 3.286274 4.086793 2.163059 16 C 2.861932 2.482905 3.847027 3.307752 2.533627 17 H 3.849166 3.431720 4.866673 4.229214 3.278153 18 H 3.253479 2.748430 4.093244 3.314440 3.260775 19 C 4.196735 3.799387 5.228232 4.608367 3.542999 20 C 3.804862 4.174412 4.633735 5.205293 2.519654 21 O 4.540039 4.523226 5.506834 5.478614 3.458179 22 O 5.114301 4.483196 6.165122 5.138349 4.605912 23 O 4.493163 5.095725 5.174308 6.149054 3.052715 6 7 8 9 10 6 H 0.000000 7 C 2.172411 0.000000 8 H 2.458087 1.081772 0.000000 9 C 3.473067 1.538986 2.194647 0.000000 10 H 4.155389 2.196760 2.373536 1.080410 0.000000 11 C 3.669306 2.517579 3.298645 1.546348 2.167819 12 H 4.749144 3.459057 4.170776 2.166278 2.466748 13 C 2.185497 2.514555 3.461134 2.976000 3.973508 14 H 2.504944 2.760189 3.716609 3.383872 4.437342 15 H 2.502365 3.456456 4.293790 3.951204 4.890956 16 C 3.486389 2.932753 3.948265 2.516164 3.463109 17 H 4.168383 3.319220 4.382752 2.758385 3.731472 18 H 4.147317 3.918315 4.882663 3.452042 4.286963 19 C 4.381836 2.431015 3.160350 1.513051 2.122045 20 C 2.828156 1.513746 2.128212 2.409720 3.169755 21 O 4.023581 2.355782 3.069897 2.341884 3.077305 22 O 5.499825 3.595346 4.299655 2.444221 2.809283 23 O 2.948827 2.436789 2.807101 3.573598 4.305973 11 12 13 14 15 11 C 0.000000 12 H 1.080460 0.000000 13 C 2.548921 3.497221 0.000000 14 H 3.305372 4.195264 1.086101 0.000000 15 H 3.265059 4.143646 1.082007 1.745228 0.000000 16 C 1.555837 2.187064 1.561078 2.204016 2.188786 17 H 2.181882 2.520778 2.201379 2.353050 2.916457 18 H 2.158960 2.487376 2.181049 2.905813 2.308225 19 C 2.511228 2.787876 3.513114 3.515966 4.567480 20 C 3.479236 4.310507 2.873879 2.510954 3.874065 21 O 3.411491 3.952525 3.402910 3.016858 4.465037 22 O 3.053579 2.909522 4.358294 4.355410 5.351105 23 O 4.540710 5.425520 3.359683 2.729337 4.191512 16 17 18 19 20 16 C 0.000000 17 H 1.085162 0.000000 18 H 1.081919 1.743937 0.000000 19 C 2.904634 2.537738 3.884997 0.000000 20 C 3.404331 3.359980 4.464893 2.318769 0.000000 21 O 3.349983 2.920140 4.403880 1.384116 1.385263 22 O 3.416827 2.810890 4.219484 1.186947 3.433390 23 O 4.236128 4.177273 5.234600 3.434861 1.186313 21 22 23 21 O 0.000000 22 O 2.255715 0.000000 23 O 2.258551 4.478865 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356019 0.563211 -0.639061 2 6 0 -2.302542 -0.756697 -0.597780 3 1 0 -3.190656 1.121454 -1.012178 4 1 0 -3.085034 -1.403824 -0.939365 5 6 0 -1.139168 1.269415 -0.078686 6 1 0 -1.202067 2.345570 -0.147557 7 6 0 0.082463 0.756571 -0.885418 8 1 0 0.054651 1.153234 -1.891458 9 6 0 0.131910 -0.781378 -0.858121 10 1 0 0.092625 -1.219542 -1.844911 11 6 0 -1.034704 -1.316776 0.004174 12 1 0 -1.014281 -2.396944 0.018777 13 6 0 -0.970773 0.816900 1.397134 14 1 0 -0.081786 1.275107 1.820646 15 1 0 -1.817040 1.167718 1.972892 16 6 0 -0.887116 -0.741286 1.442109 17 1 0 0.046906 -1.073582 1.883426 18 1 0 -1.687562 -1.135443 2.054053 19 6 0 1.459488 -1.134485 -0.223947 20 6 0 1.374885 1.182740 -0.222506 21 8 0 2.089711 0.047781 0.123678 22 8 0 1.887786 -2.198483 0.081522 23 8 0 1.739215 2.277821 0.052087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2742491 0.9490963 0.6960696 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 841.0676871571 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002767 -0.002703 0.001121 Ang= -0.46 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.717434403 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295284 -0.002321864 -0.001788275 2 6 0.002815475 -0.001306866 0.003863311 3 1 -0.000732484 -0.000266122 -0.000041226 4 1 0.000046044 -0.000018152 0.000292913 5 6 0.000578293 -0.000538675 -0.000966205 6 1 -0.000540201 -0.000161547 -0.000347342 7 6 -0.004146547 0.002913071 -0.002083746 8 1 0.000469976 -0.000525546 -0.000455445 9 6 -0.006439140 -0.000924530 0.000874169 10 1 -0.000005038 -0.001803304 0.000836855 11 6 0.001365271 0.000486283 -0.002739858 12 1 0.000297032 0.000075694 0.000344489 13 6 -0.000913937 0.002014622 -0.000588213 14 1 0.000092601 -0.002445566 -0.001260953 15 1 -0.000957190 -0.000357687 -0.000101507 16 6 0.001932857 -0.000567172 -0.000212585 17 1 -0.000113059 -0.001439645 0.001066243 18 1 -0.000571851 0.000077859 -0.000299871 19 6 0.015612986 -0.004894063 0.008786768 20 6 0.001186501 -0.006646748 -0.007365188 21 8 -0.003347165 0.008901308 0.001393094 22 8 -0.006469466 0.003326891 -0.002838294 23 8 -0.000456239 0.006421758 0.003630867 ------------------------------------------------------------------- Cartesian Forces: Max 0.015612986 RMS 0.003400502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006001778 RMS 0.001581509 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.53D-03 DEPred=-5.02D-03 R= 5.03D-01 TightC=F SS= 1.41D+00 RLast= 5.12D-01 DXNew= 1.7506D+00 1.5371D+00 Trust test= 5.03D-01 RLast= 5.12D-01 DXMaxT set to 1.54D+00 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00412 0.00458 0.00603 0.00701 0.00945 Eigenvalues --- 0.01591 0.01896 0.02129 0.02941 0.03126 Eigenvalues --- 0.03657 0.04317 0.04490 0.04543 0.04884 Eigenvalues --- 0.05006 0.05090 0.05223 0.05329 0.05572 Eigenvalues --- 0.05686 0.06608 0.07609 0.07710 0.07894 Eigenvalues --- 0.07985 0.08774 0.09299 0.09679 0.10955 Eigenvalues --- 0.13098 0.15883 0.16000 0.16040 0.19114 Eigenvalues --- 0.23278 0.23634 0.24580 0.24867 0.25122 Eigenvalues --- 0.25495 0.26373 0.27655 0.28297 0.28611 Eigenvalues --- 0.29178 0.30203 0.33963 0.35907 0.37122 Eigenvalues --- 0.37211 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37259 0.37408 0.48968 Eigenvalues --- 0.57680 0.80530 0.99571 RFO step: Lambda=-2.62131571D-03 EMin= 4.11770988D-03 Quartic linear search produced a step of -0.30337. Iteration 1 RMS(Cart)= 0.04027962 RMS(Int)= 0.00434759 Iteration 2 RMS(Cart)= 0.00363755 RMS(Int)= 0.00092074 Iteration 3 RMS(Cart)= 0.00004051 RMS(Int)= 0.00091953 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00091953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49753 -0.00316 -0.00140 -0.00204 -0.00366 2.49387 R2 2.02428 0.00013 -0.00003 0.00066 0.00063 2.02491 R3 2.86184 0.00148 0.00033 0.00532 0.00551 2.86735 R4 2.02452 -0.00011 -0.00019 -0.00009 -0.00028 2.02424 R5 2.85558 0.00222 0.00168 0.01493 0.01657 2.87215 R6 2.04126 -0.00047 -0.00044 -0.00135 -0.00179 2.03947 R7 2.93133 0.00310 -0.00755 0.01397 0.00641 2.93774 R8 2.93436 -0.00007 -0.00125 0.00040 -0.00070 2.93366 R9 2.04425 -0.00054 0.00101 -0.00348 -0.00247 2.04178 R10 2.90826 -0.00304 -0.00344 -0.00405 -0.00741 2.90085 R11 2.86057 0.00385 -0.00113 0.01735 0.01484 2.87540 R12 2.04168 0.00053 0.00075 -0.00122 -0.00047 2.04120 R13 2.92217 0.00388 -0.00095 0.02158 0.02072 2.94289 R14 2.85925 0.00199 -0.00164 0.01302 0.01274 2.87199 R15 2.04177 -0.00042 -0.00073 -0.00029 -0.00102 2.04075 R16 2.94011 -0.00101 -0.00380 0.00078 -0.00310 2.93700 R17 2.05243 -0.00256 0.00066 -0.00611 -0.00545 2.04698 R18 2.04470 -0.00060 -0.00014 -0.00255 -0.00269 2.04201 R19 2.95001 -0.00161 -0.00112 -0.00416 -0.00517 2.94484 R20 2.05066 -0.00178 -0.00070 -0.00475 -0.00546 2.04520 R21 2.04453 -0.00029 0.00016 -0.00177 -0.00160 2.04293 R22 2.61560 0.00023 -0.00129 0.00951 0.00904 2.62464 R23 2.24300 0.00419 -0.00089 0.01648 0.01559 2.25860 R24 2.61777 -0.00225 -0.00231 0.00361 0.00055 2.61831 R25 2.24181 0.00600 -0.00086 0.01899 0.01813 2.25994 A1 2.16864 -0.00029 0.00006 0.00026 0.00022 2.16886 A2 2.00605 -0.00025 0.00047 -0.00686 -0.00654 1.99951 A3 2.10823 0.00055 -0.00082 0.00748 0.00655 2.11478 A4 2.16970 -0.00034 0.00018 -0.00291 -0.00271 2.16699 A5 2.00044 0.00016 -0.00060 0.00182 0.00132 2.00176 A6 2.11290 0.00020 0.00042 0.00075 0.00118 2.11408 A7 1.97599 -0.00034 -0.00143 -0.00725 -0.00878 1.96721 A8 1.86104 0.00116 0.00260 0.01593 0.01875 1.87979 A9 1.87856 -0.00145 0.00237 -0.00491 -0.00259 1.87597 A10 1.91992 -0.00107 0.00026 -0.00122 -0.00102 1.91890 A11 1.93611 0.00066 0.00246 -0.00322 -0.00067 1.93544 A12 1.88866 0.00113 -0.00656 0.00164 -0.00506 1.88360 A13 1.92004 -0.00043 0.00195 -0.00428 -0.00230 1.91774 A14 1.92460 -0.00145 0.00260 -0.01092 -0.00827 1.91632 A15 1.93004 0.00235 -0.00190 0.01880 0.01660 1.94664 A16 1.96465 0.00037 -0.00322 -0.00032 -0.00345 1.96120 A17 1.90285 -0.00102 -0.00021 -0.01074 -0.01089 1.89197 A18 1.81950 0.00030 0.00059 0.00871 0.00927 1.82877 A19 1.96916 -0.00002 -0.00298 -0.00184 -0.00502 1.96414 A20 1.90885 0.00102 -0.00062 0.00545 0.00455 1.91340 A21 1.84299 -0.00312 -0.00236 -0.01757 -0.01859 1.82440 A22 1.91927 -0.00110 0.00015 -0.01041 -0.01010 1.90917 A23 1.89661 0.00125 0.00436 0.00207 0.00602 1.90262 A24 1.92562 0.00200 0.00144 0.02313 0.02388 1.94950 A25 1.85721 -0.00047 0.00285 -0.00621 -0.00303 1.85418 A26 1.97337 0.00046 0.00329 -0.00615 -0.00296 1.97041 A27 1.88668 -0.00096 -0.00183 -0.01137 -0.01332 1.87336 A28 1.91709 0.00026 0.00030 0.00037 0.00048 1.91758 A29 1.89203 0.00123 -0.00267 0.01817 0.01540 1.90744 A30 1.93425 -0.00049 -0.00207 0.00573 0.00376 1.93802 A31 1.91392 0.00047 -0.00061 0.00446 0.00393 1.91785 A32 1.90333 -0.00060 0.00227 -0.01093 -0.00866 1.89467 A33 1.90083 0.00074 -0.00026 0.00643 0.00604 1.90686 A34 1.87119 0.00024 -0.00082 0.00446 0.00362 1.87482 A35 1.94551 -0.00078 0.00182 -0.00482 -0.00292 1.94258 A36 1.92859 -0.00009 -0.00237 0.00012 -0.00227 1.92633 A37 1.91505 -0.00070 0.00101 -0.00709 -0.00644 1.90861 A38 1.92223 0.00059 -0.00056 0.00563 0.00511 1.92734 A39 1.89421 -0.00042 -0.00313 0.00312 0.00016 1.89438 A40 1.94281 -0.00048 0.00203 -0.00791 -0.00559 1.93722 A41 1.91802 0.00115 -0.00067 0.00828 0.00756 1.92558 A42 1.87047 -0.00010 0.00115 -0.00153 -0.00043 1.87005 A43 1.88119 0.00534 0.00266 0.02374 0.02484 1.90603 A44 2.25709 -0.00091 0.00014 -0.00080 -0.00796 2.24913 A45 2.13738 -0.00383 -0.00219 -0.00446 -0.01395 2.12343 A46 1.89584 0.00286 0.00011 0.00618 0.00726 1.90310 A47 2.24395 0.00231 -0.00110 0.00338 0.00359 2.24754 A48 2.14121 -0.00499 -0.00160 -0.01899 -0.01905 2.12216 A49 1.98461 -0.00533 -0.00408 -0.02175 -0.02313 1.96148 D1 0.00788 0.00021 0.01630 -0.04723 -0.03086 -0.02298 D2 -3.11554 -0.00025 0.00516 -0.02592 -0.02073 -3.13627 D3 3.12482 0.00059 0.00761 -0.00582 0.00182 3.12664 D4 0.00140 0.00013 -0.00353 0.01549 0.01195 0.01335 D5 3.11769 -0.00009 0.00049 -0.00029 0.00012 3.11782 D6 1.00405 0.00065 -0.00074 -0.00521 -0.00598 0.99807 D7 -1.01923 -0.00053 0.00439 -0.01267 -0.00825 -1.02748 D8 -0.04762 0.00026 -0.00784 0.03945 0.03159 -0.01603 D9 -2.16126 0.00101 -0.00907 0.03453 0.02549 -2.13577 D10 2.09864 -0.00017 -0.00394 0.02707 0.02322 2.12187 D11 -1.02814 0.00056 0.00576 -0.00785 -0.00210 -1.03024 D12 -3.13410 0.00028 0.00142 -0.00049 0.00107 -3.13303 D13 1.00108 0.00128 0.00320 0.00450 0.00771 1.00880 D14 2.13097 0.00012 -0.00499 0.01274 0.00774 2.13871 D15 0.02501 -0.00016 -0.00932 0.02010 0.01091 0.03592 D16 -2.12299 0.00085 -0.00755 0.02509 0.01755 -2.10544 D17 1.24083 -0.00069 0.00240 -0.00811 -0.00565 1.23518 D18 -0.93633 0.00016 0.00330 0.00294 0.00602 -0.93031 D19 -2.93946 -0.00073 0.00218 -0.01218 -0.01006 -2.94952 D20 -0.90820 -0.00037 0.00233 -0.00857 -0.00620 -0.91441 D21 -3.08536 0.00048 0.00323 0.00247 0.00547 -3.07989 D22 1.19470 -0.00041 0.00211 -0.01264 -0.01061 1.18409 D23 -3.02586 -0.00124 0.00324 -0.00492 -0.00162 -3.02748 D24 1.08017 -0.00039 0.00414 0.00613 0.01005 1.09022 D25 -0.92296 -0.00128 0.00302 -0.00899 -0.00603 -0.92899 D26 3.10286 0.00068 -0.00393 -0.00674 -0.01059 3.09227 D27 -1.13625 0.00089 -0.00395 -0.00513 -0.00901 -1.14525 D28 0.96967 0.00087 -0.00563 -0.00770 -0.01336 0.95632 D29 -1.00978 -0.00031 -0.00246 -0.02123 -0.02371 -1.03349 D30 1.03429 -0.00010 -0.00249 -0.01963 -0.02212 1.01217 D31 3.14022 -0.00012 -0.00416 -0.02219 -0.02647 3.11374 D32 1.09783 -0.00050 -0.00484 -0.02365 -0.02859 1.06925 D33 -3.14128 -0.00029 -0.00487 -0.02204 -0.02700 3.11490 D34 -1.03536 -0.00031 -0.00654 -0.02460 -0.03136 -1.06671 D35 2.11285 -0.00138 -0.00419 -0.02061 -0.02467 2.08819 D36 -0.02916 -0.00069 -0.00192 -0.00992 -0.01156 -0.04072 D37 -2.10114 -0.00184 -0.00200 -0.03019 -0.03160 -2.13274 D38 -0.03853 -0.00001 -0.00633 -0.00676 -0.01325 -0.05177 D39 -2.18054 0.00067 -0.00406 0.00393 -0.00014 -2.18068 D40 2.03066 -0.00048 -0.00414 -0.01634 -0.02018 2.01048 D41 -2.09834 0.00084 -0.00481 0.00098 -0.00406 -2.10240 D42 2.04283 0.00152 -0.00254 0.01166 0.00905 2.05188 D43 -0.02916 0.00038 -0.00262 -0.00860 -0.01099 -0.04015 D44 2.08330 0.00065 0.03106 -0.00330 0.02788 2.11118 D45 -0.98791 -0.00183 -0.03766 0.14946 0.11230 -0.87561 D46 -2.08675 0.00094 0.03215 -0.00372 0.02833 -2.05842 D47 1.12521 -0.00154 -0.03657 0.14904 0.11275 1.23797 D48 0.01503 0.00103 0.02861 -0.00465 0.02392 0.03895 D49 -3.05619 -0.00145 -0.04011 0.14811 0.10835 -2.94784 D50 0.98793 0.00011 -0.00146 0.00598 0.00427 0.99221 D51 3.12972 0.00052 0.00452 -0.00510 -0.00089 3.12883 D52 -1.03770 0.00086 0.00053 0.01348 0.01382 -1.02387 D53 -1.18353 0.00018 0.00260 0.01162 0.01429 -1.16925 D54 0.95826 0.00059 0.00858 0.00054 0.00912 0.96738 D55 3.07402 0.00093 0.00459 0.01911 0.02384 3.09786 D56 3.00783 -0.00194 -0.00385 0.00107 -0.00187 3.00596 D57 -1.13357 -0.00152 0.00213 -0.01001 -0.00703 -1.14060 D58 0.98220 -0.00118 -0.00186 0.00857 0.00768 0.98988 D59 0.03413 -0.00147 -0.02400 0.01980 -0.00436 0.02976 D60 3.04454 0.00362 0.05004 0.18010 0.22985 -3.00880 D61 2.15108 -0.00259 -0.02656 0.00880 -0.01754 2.13353 D62 -1.12170 0.00250 0.04749 0.16910 0.21667 -0.90503 D63 -2.02666 -0.00193 -0.02266 0.01145 -0.01120 -2.03786 D64 0.98375 0.00316 0.05138 0.17176 0.22301 1.20676 D65 -0.93511 -0.00083 -0.00504 -0.02582 -0.03069 -0.96581 D66 -3.07961 -0.00014 -0.00790 -0.01489 -0.02276 -3.10237 D67 1.16094 -0.00010 -0.00715 -0.01805 -0.02522 1.13572 D68 1.07133 -0.00124 -0.00401 -0.02964 -0.03338 1.03796 D69 -1.07316 -0.00056 -0.00687 -0.01872 -0.02544 -1.09861 D70 -3.11580 -0.00051 -0.00613 -0.02187 -0.02791 3.13948 D71 -3.10670 -0.00042 -0.00657 -0.01407 -0.02038 -3.12708 D72 1.03199 0.00026 -0.00943 -0.00315 -0.01245 1.01954 D73 -1.01065 0.00030 -0.00868 -0.00630 -0.01491 -1.02556 D74 -0.02389 0.00005 0.00641 0.02814 0.03461 0.01072 D75 2.10840 -0.00001 0.00777 0.02511 0.03297 2.14136 D76 -2.10539 0.00029 0.01004 0.02359 0.03377 -2.07162 D77 -2.13787 -0.00054 0.00619 0.02136 0.02753 -2.11033 D78 -0.00558 -0.00060 0.00755 0.01833 0.02589 0.02031 D79 2.06382 -0.00030 0.00982 0.01681 0.02669 2.09051 D80 2.06644 -0.00027 0.00760 0.01881 0.02637 2.09280 D81 -2.08447 -0.00034 0.00896 0.01577 0.02472 -2.05974 D82 -0.01507 -0.00003 0.01123 0.01425 0.02552 0.01046 D83 -0.02644 0.00231 0.04516 -0.02449 0.02070 -0.00574 D84 -3.04781 -0.00254 -0.02255 -0.17153 -0.19375 3.04162 D85 0.00691 -0.00216 -0.04718 0.01851 -0.02852 -0.02161 D86 3.08313 0.00047 0.01660 -0.12237 -0.10474 2.97839 Item Value Threshold Converged? Maximum Force 0.006002 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.383037 0.001800 NO RMS Displacement 0.042413 0.001200 NO Predicted change in Energy=-2.204948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085432 -1.150631 0.712481 2 6 0 -1.395592 -1.338572 -0.556410 3 1 0 -1.065256 -1.927599 1.450112 4 1 0 -1.639058 -2.291247 -0.981342 5 6 0 -0.758320 0.285796 1.075783 6 1 0 -0.532166 0.409414 2.123798 7 6 0 -1.983685 1.161586 0.690808 8 1 0 -2.805144 0.959881 1.363061 9 6 0 -2.357031 0.916516 -0.777856 10 1 0 -3.361056 0.534770 -0.891646 11 6 0 -1.348088 -0.084715 -1.414084 12 1 0 -1.614769 -0.269846 -2.444054 13 6 0 0.440821 0.728277 0.194708 14 1 0 0.675925 1.767922 0.387638 15 1 0 1.306123 0.143916 0.472991 16 6 0 0.089316 0.496348 -1.305651 17 1 0 0.168108 1.416980 -1.869161 18 1 0 0.779268 -0.208376 -1.748419 19 6 0 -2.272368 2.288181 -1.426807 20 6 0 -1.655173 2.645422 0.765439 21 8 0 -1.861030 3.217130 -0.479763 22 8 0 -2.594250 2.617175 -2.529827 23 8 0 -1.143699 3.255302 1.657981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319699 0.000000 3 H 1.071534 2.117122 0.000000 4 H 2.115785 1.071183 2.524571 0.000000 5 C 1.517337 2.389297 2.265711 3.413006 0.000000 6 H 2.175237 3.314283 2.489913 4.261534 1.079242 7 C 2.480660 2.855205 3.311060 3.851870 1.554585 8 H 2.799094 3.309697 3.372289 4.174424 2.174031 9 C 2.848011 2.461468 3.836863 3.293423 2.527779 10 H 3.254576 2.735844 4.100949 3.310542 3.272155 11 C 2.393208 1.519875 3.417578 2.267314 2.585449 12 H 3.319592 2.180232 4.267861 2.495231 3.664900 13 C 2.475445 2.865039 3.301209 3.850521 1.552424 14 H 3.424302 3.851325 4.221070 4.869302 2.174235 15 H 2.729971 3.249107 3.296874 4.088911 2.155322 16 C 2.857521 2.476539 3.847439 3.295928 2.536542 17 H 3.850827 3.429510 4.870829 4.219600 3.287940 18 H 3.228154 2.725480 4.072910 3.282539 3.253383 19 C 4.220285 3.831405 5.244672 4.644425 3.544693 20 C 3.838935 4.205576 4.661470 5.236621 2.543324 21 O 4.593510 4.580057 5.552109 5.535618 3.496915 22 O 5.194753 4.580294 6.231590 5.234769 4.669732 23 O 4.506618 5.105943 5.187661 6.162435 3.050482 6 7 8 9 10 6 H 0.000000 7 C 2.173966 0.000000 8 H 2.459302 1.080465 0.000000 9 C 3.465095 1.535064 2.187741 0.000000 10 H 4.136572 2.189568 2.360817 1.080159 0.000000 11 C 3.664220 2.527414 3.305561 1.557311 2.169964 12 H 4.743279 3.465898 4.174128 2.175919 2.471213 13 C 2.183980 2.512390 3.457598 2.968045 3.958772 14 H 2.513818 2.744646 3.704352 3.358882 4.410719 15 H 2.484947 3.450498 4.284921 3.947180 4.878274 16 C 3.486390 2.953933 3.964188 2.537661 3.475333 17 H 4.177236 3.353936 4.415477 2.796022 3.766806 18 H 4.134681 3.931989 4.888164 3.470410 4.292855 19 C 4.377770 2.415958 3.135538 1.519793 2.132156 20 C 2.847107 1.521598 2.126178 2.421462 3.179751 21 O 4.053108 2.368659 3.063091 2.372277 3.100771 22 O 5.548210 3.586645 4.236234 2.453145 2.758268 23 O 2.947887 2.454516 2.848918 3.588230 4.338037 11 12 13 14 15 11 C 0.000000 12 H 1.079921 0.000000 13 C 2.539560 3.490668 0.000000 14 H 3.282544 4.173518 1.083216 0.000000 15 H 3.264684 4.148730 1.080586 1.744084 0.000000 16 C 1.554195 2.187903 1.558340 2.197324 2.183665 17 H 2.181980 2.520820 2.192771 2.339697 2.898525 18 H 2.157015 2.493813 2.183485 2.911901 2.310053 19 C 2.546584 2.830323 3.524771 3.500759 4.583962 20 C 3.506889 4.336042 2.897304 2.519277 3.887458 21 O 3.469617 4.009748 3.456562 3.047742 4.514781 22 O 3.177737 3.049857 4.494740 4.463954 5.508797 23 O 4.542584 5.429112 3.322308 2.671536 4.133588 16 17 18 19 20 16 C 0.000000 17 H 1.082274 0.000000 18 H 1.081071 1.740655 0.000000 19 C 2.966967 2.628801 3.955846 0.000000 20 C 3.457046 3.431405 4.515545 2.305318 0.000000 21 O 3.447984 3.047682 4.507189 1.388898 1.385552 22 O 3.632911 3.083435 4.469336 1.195198 3.426579 23 O 4.232643 4.188198 5.224790 3.424199 1.195906 21 22 23 21 O 0.000000 22 O 2.258389 0.000000 23 O 2.255210 4.477616 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374894 0.488081 -0.697831 2 6 0 -2.301099 -0.825066 -0.589183 3 1 0 -3.201212 1.011811 -1.134971 4 1 0 -3.069600 -1.499195 -0.909167 5 6 0 -1.170154 1.234531 -0.155867 6 1 0 -1.251364 2.303428 -0.280874 7 6 0 0.087592 0.707385 -0.902144 8 1 0 0.076483 1.048649 -1.927239 9 6 0 0.151624 -0.822698 -0.796475 10 1 0 0.123335 -1.305920 -1.762104 11 6 0 -1.032927 -1.337031 0.073879 12 1 0 -0.998970 -2.414380 0.140168 13 6 0 -1.026679 0.861898 1.344326 14 1 0 -0.145777 1.336484 1.759219 15 1 0 -1.883542 1.247543 1.877927 16 6 0 -0.953368 -0.688435 1.484026 17 1 0 -0.044071 -0.989809 1.987680 18 1 0 -1.781348 -1.051675 2.076665 19 6 0 1.493812 -1.103828 -0.141289 20 6 0 1.371235 1.195792 -0.247180 21 8 0 2.124124 0.100445 0.144138 22 8 0 2.037843 -2.153581 0.033494 23 8 0 1.676185 2.309296 0.064759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2792276 0.9239130 0.6834948 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.0072810906 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.013917 0.005842 -0.011615 Ang= 2.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.716341604 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004372260 0.002803919 -0.000801039 2 6 0.002397380 0.000231912 -0.000895928 3 1 0.000764801 0.000317811 -0.000182616 4 1 -0.000486481 0.000102362 -0.000263035 5 6 0.002135872 0.002778182 0.001162425 6 1 0.000110704 0.000611378 0.000240347 7 6 -0.004277791 0.000268846 0.002160143 8 1 -0.000835712 -0.001660451 0.000195250 9 6 0.007136526 0.001673199 -0.001885574 10 1 -0.000065249 0.001412072 -0.001331669 11 6 -0.000974892 -0.001657991 0.002188283 12 1 -0.000293434 0.000044797 0.000089474 13 6 0.000663055 -0.000205279 0.000255056 14 1 0.000367518 -0.001137047 -0.000055790 15 1 0.000640201 -0.000292082 -0.000101622 16 6 -0.001625147 0.000354092 0.000919539 17 1 -0.000656468 0.001277281 -0.000473004 18 1 -0.000198081 -0.000415302 -0.000147298 19 6 -0.020357810 0.006348257 -0.005146168 20 6 0.023782681 0.000506788 0.000723899 21 8 -0.001394697 -0.005058489 0.000147365 22 8 0.010221384 -0.004298583 0.008021123 23 8 -0.012682101 -0.004005673 -0.004819160 ------------------------------------------------------------------- Cartesian Forces: Max 0.023782681 RMS 0.004840494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011338498 RMS 0.001792797 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 1.09D-03 DEPred=-2.20D-03 R=-4.96D-01 Trust test=-4.96D-01 RLast= 5.21D-01 DXMaxT set to 7.69D-01 ITU= -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00525 0.00648 0.00941 0.01577 Eigenvalues --- 0.01829 0.01933 0.02152 0.02861 0.03258 Eigenvalues --- 0.03434 0.04010 0.04527 0.04728 0.04759 Eigenvalues --- 0.04999 0.05095 0.05208 0.05375 0.05569 Eigenvalues --- 0.05668 0.06595 0.07636 0.07759 0.07842 Eigenvalues --- 0.08010 0.08790 0.09252 0.09647 0.10715 Eigenvalues --- 0.13255 0.15976 0.15999 0.16235 0.19209 Eigenvalues --- 0.23097 0.23370 0.24543 0.24736 0.24991 Eigenvalues --- 0.25457 0.26160 0.27714 0.28366 0.28621 Eigenvalues --- 0.29254 0.30177 0.33877 0.35923 0.37130 Eigenvalues --- 0.37208 0.37224 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37278 0.37298 0.48950 Eigenvalues --- 0.55778 0.80446 1.03522 RFO step: Lambda=-1.77503986D-03 EMin= 4.22654091D-03 Quartic linear search produced a step of -0.61836. Iteration 1 RMS(Cart)= 0.02027333 RMS(Int)= 0.00153694 Iteration 2 RMS(Cart)= 0.00115826 RMS(Int)= 0.00092676 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00092676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49387 -0.00018 0.00226 -0.00772 -0.00548 2.48839 R2 2.02491 -0.00034 -0.00039 0.00019 -0.00020 2.02470 R3 2.86735 -0.00111 -0.00341 0.00326 -0.00008 2.86727 R4 2.02424 0.00012 0.00017 -0.00003 0.00014 2.02438 R5 2.87215 -0.00195 -0.01024 0.01050 0.00017 2.87232 R6 2.03947 0.00033 0.00111 -0.00055 0.00056 2.04003 R7 2.93774 -0.00236 -0.00396 -0.00333 -0.00719 2.93055 R8 2.93366 0.00003 0.00043 -0.00235 -0.00202 2.93163 R9 2.04178 0.00107 0.00153 0.00029 0.00182 2.04360 R10 2.90085 0.00056 0.00458 -0.00835 -0.00393 2.89692 R11 2.87540 -0.00328 -0.00917 0.00185 -0.00582 2.86959 R12 2.04120 -0.00030 0.00029 0.00102 0.00131 2.04251 R13 2.94289 -0.00193 -0.01281 0.01633 0.00345 2.94634 R14 2.87199 -0.00252 -0.00788 0.00487 -0.00457 2.86742 R15 2.04075 -0.00002 0.00063 -0.00029 0.00034 2.04109 R16 2.93700 -0.00077 0.00192 -0.00322 -0.00120 2.93580 R17 2.04698 -0.00102 0.00337 -0.00006 0.00331 2.05029 R18 2.04201 0.00064 0.00166 -0.00077 0.00089 2.04290 R19 2.94484 0.00045 0.00320 -0.00300 0.00018 2.94501 R20 2.04520 0.00129 0.00338 -0.00329 0.00009 2.04529 R21 2.04293 0.00020 0.00099 0.00002 0.00101 2.04394 R22 2.62464 -0.00282 -0.00559 -0.00509 -0.01142 2.61321 R23 2.25860 -0.01134 -0.00964 -0.00474 -0.01438 2.24422 R24 2.61831 -0.00150 -0.00034 -0.01169 -0.01102 2.60729 R25 2.25994 -0.01106 -0.01121 -0.00282 -0.01403 2.24590 A1 2.16886 -0.00026 -0.00014 -0.00060 -0.00072 2.16815 A2 1.99951 0.00111 0.00404 -0.00166 0.00240 2.00191 A3 2.11478 -0.00084 -0.00405 0.00228 -0.00176 2.11302 A4 2.16699 0.00059 0.00168 0.00007 0.00168 2.16867 A5 2.00176 -0.00051 -0.00082 0.00068 -0.00040 2.00136 A6 2.11408 -0.00007 -0.00073 -0.00013 -0.00093 2.11316 A7 1.96721 0.00070 0.00543 -0.00182 0.00360 1.97082 A8 1.87979 -0.00215 -0.01159 0.01044 -0.00118 1.87861 A9 1.87597 0.00032 0.00160 0.00071 0.00230 1.87827 A10 1.91890 0.00057 0.00063 -0.00349 -0.00287 1.91603 A11 1.93544 -0.00022 0.00041 0.00056 0.00099 1.93644 A12 1.88360 0.00073 0.00313 -0.00628 -0.00312 1.88049 A13 1.91774 0.00008 0.00142 0.00051 0.00210 1.91984 A14 1.91632 0.00149 0.00512 -0.00373 0.00122 1.91754 A15 1.94664 -0.00221 -0.01026 0.00014 -0.01043 1.93621 A16 1.96120 -0.00080 0.00214 -0.00323 -0.00142 1.95978 A17 1.89197 0.00171 0.00673 0.00389 0.01040 1.90237 A18 1.82877 -0.00035 -0.00573 0.00257 -0.00226 1.82651 A19 1.96414 0.00086 0.00310 -0.00433 -0.00114 1.96300 A20 1.91340 -0.00110 -0.00281 0.00288 0.00024 1.91364 A21 1.82440 0.00057 0.01149 -0.01570 -0.00484 1.81956 A22 1.90917 0.00001 0.00625 -0.00509 0.00116 1.91033 A23 1.90262 -0.00169 -0.00372 -0.00132 -0.00486 1.89776 A24 1.94950 0.00141 -0.01477 0.02394 0.00940 1.95891 A25 1.85418 0.00019 0.00188 0.00201 0.00375 1.85793 A26 1.97041 0.00006 0.00183 -0.00148 0.00038 1.97078 A27 1.87336 0.00002 0.00824 -0.00974 -0.00142 1.87194 A28 1.91758 -0.00039 -0.00030 0.00109 0.00093 1.91850 A29 1.90744 -0.00002 -0.00953 0.00416 -0.00539 1.90205 A30 1.93802 0.00014 -0.00233 0.00389 0.00154 1.93956 A31 1.91785 0.00036 -0.00243 0.00476 0.00229 1.92013 A32 1.89467 0.00073 0.00535 -0.00788 -0.00247 1.89220 A33 1.90686 -0.00129 -0.00373 0.00520 0.00142 1.90829 A34 1.87482 -0.00038 -0.00224 0.00188 -0.00037 1.87445 A35 1.94258 0.00022 0.00181 -0.00165 0.00021 1.94279 A36 1.92633 0.00041 0.00140 -0.00256 -0.00118 1.92515 A37 1.90861 0.00126 0.00398 -0.00528 -0.00112 1.90749 A38 1.92734 -0.00053 -0.00316 0.00011 -0.00303 1.92431 A39 1.89438 -0.00076 -0.00010 -0.00122 -0.00144 1.89294 A40 1.93722 -0.00009 0.00346 -0.00084 0.00247 1.93969 A41 1.92558 -0.00038 -0.00468 0.00601 0.00136 1.92694 A42 1.87005 0.00045 0.00026 0.00142 0.00171 1.87175 A43 1.90603 -0.00165 -0.01536 0.01930 0.00447 1.91050 A44 2.24913 0.00132 0.00492 -0.00058 0.00757 2.25671 A45 2.12343 0.00080 0.00862 -0.01975 -0.00784 2.11559 A46 1.90310 -0.00104 -0.00449 0.00941 0.00232 1.90543 A47 2.24754 0.00053 -0.00222 0.01914 0.01014 2.25768 A48 2.12216 0.00132 0.01178 -0.00818 -0.00307 2.11909 A49 1.96148 0.00236 0.01430 -0.01797 -0.00276 1.95872 D1 -0.02298 0.00028 0.01908 0.00390 0.02294 -0.00003 D2 -3.13627 -0.00021 0.01282 -0.02079 -0.00805 3.13887 D3 3.12664 -0.00063 -0.00113 0.00031 -0.00079 3.12585 D4 0.01335 -0.00113 -0.00739 -0.02437 -0.03178 -0.01843 D5 3.11782 0.00026 -0.00008 0.01733 0.01722 3.13504 D6 0.99807 0.00058 0.00370 0.01569 0.01936 1.01743 D7 -1.02748 0.00065 0.00510 0.01737 0.02242 -1.00506 D8 -0.01603 -0.00063 -0.01954 0.01388 -0.00569 -0.02172 D9 -2.13577 -0.00031 -0.01576 0.01224 -0.00356 -2.13933 D10 2.12187 -0.00024 -0.01436 0.01392 -0.00050 2.12137 D11 -1.03024 -0.00001 0.00130 0.02378 0.02512 -1.00511 D12 -3.13303 0.00030 -0.00066 0.02197 0.02127 -3.11177 D13 1.00880 0.00008 -0.00477 0.02486 0.02008 1.02888 D14 2.13871 -0.00050 -0.00479 -0.00009 -0.00483 2.13388 D15 0.03592 -0.00019 -0.00674 -0.00189 -0.00869 0.02723 D16 -2.10544 -0.00042 -0.01085 0.00099 -0.00987 -2.11531 D17 1.23518 -0.00041 0.00349 0.00629 0.00967 1.24485 D18 -0.93031 -0.00046 -0.00372 0.01256 0.00920 -0.92110 D19 -2.94952 0.00036 0.00622 0.01161 0.01733 -2.93218 D20 -0.91441 -0.00024 0.00384 0.00399 0.00777 -0.90664 D21 -3.07989 -0.00030 -0.00338 0.01026 0.00730 -3.07259 D22 1.18409 0.00053 0.00656 0.00931 0.01543 1.19951 D23 -3.02748 -0.00076 0.00100 0.00927 0.01017 -3.01731 D24 1.09022 -0.00082 -0.00621 0.01554 0.00970 1.09993 D25 -0.92899 0.00000 0.00373 0.01459 0.01783 -0.91116 D26 3.09227 -0.00087 0.00655 0.00164 0.00816 3.10043 D27 -1.14525 -0.00070 0.00557 0.00202 0.00757 -1.13768 D28 0.95632 -0.00054 0.00826 -0.00275 0.00550 0.96181 D29 -1.03349 0.00007 0.01466 0.00020 0.01483 -1.01866 D30 1.01217 0.00023 0.01368 0.00058 0.01424 1.02641 D31 3.11374 0.00040 0.01637 -0.00419 0.01216 3.12591 D32 1.06925 0.00110 0.01768 -0.00772 0.00994 1.07918 D33 3.11490 0.00127 0.01670 -0.00734 0.00935 3.12425 D34 -1.06671 0.00144 0.01939 -0.01211 0.00727 -1.05944 D35 2.08819 0.00093 0.01525 -0.02808 -0.01293 2.07525 D36 -0.04072 0.00111 0.00715 -0.02068 -0.01381 -0.05453 D37 -2.13274 -0.00031 0.01954 -0.04147 -0.02226 -2.15501 D38 -0.05177 0.00030 0.00819 -0.02382 -0.01552 -0.06730 D39 -2.18068 0.00048 0.00009 -0.01642 -0.01640 -2.19708 D40 2.01048 -0.00093 0.01248 -0.03721 -0.02485 1.98563 D41 -2.10240 -0.00112 0.00251 -0.02837 -0.02588 -2.12828 D42 2.05188 -0.00094 -0.00560 -0.02097 -0.02675 2.02513 D43 -0.04015 -0.00235 0.00680 -0.04176 -0.03520 -0.07535 D44 2.11118 0.00249 -0.01724 0.05795 0.04086 2.15204 D45 -0.87561 -0.00358 -0.06944 -0.09193 -0.16184 -1.03745 D46 -2.05842 0.00234 -0.01752 0.06125 0.04374 -2.01468 D47 1.23797 -0.00373 -0.06972 -0.08864 -0.15896 1.07901 D48 0.03895 0.00207 -0.01479 0.06081 0.04607 0.08502 D49 -2.94784 -0.00400 -0.06700 -0.08908 -0.15664 -3.10448 D50 0.99221 -0.00018 -0.00264 0.00618 0.00370 0.99591 D51 3.12883 -0.00021 0.00055 0.00625 0.00700 3.13583 D52 -1.02387 -0.00030 -0.00855 0.01445 0.00603 -1.01785 D53 -1.16925 -0.00054 -0.00884 0.01308 0.00420 -1.16505 D54 0.96738 -0.00057 -0.00564 0.01315 0.00750 0.97487 D55 3.09786 -0.00066 -0.01474 0.02136 0.00652 3.10438 D56 3.00596 0.00066 0.00115 0.00269 0.00342 3.00938 D57 -1.14060 0.00063 0.00435 0.00276 0.00672 -1.13388 D58 0.98988 0.00055 -0.00475 0.01096 0.00574 0.99562 D59 0.02976 0.00187 0.00270 0.01163 0.01472 0.04448 D60 -3.00880 -0.00341 -0.14213 0.02414 -0.11829 -3.12709 D61 2.13353 0.00235 0.01085 -0.00280 0.00832 2.14185 D62 -0.90503 -0.00294 -0.13398 0.00972 -0.12469 -1.02972 D63 -2.03786 0.00213 0.00693 0.00528 0.01252 -2.02534 D64 1.20676 -0.00315 -0.13790 0.01780 -0.12049 1.08627 D65 -0.96581 0.00038 0.01898 -0.01012 0.00877 -0.95703 D66 -3.10237 0.00000 0.01407 -0.00564 0.00840 -3.09397 D67 1.13572 0.00021 0.01560 -0.00670 0.00890 1.14462 D68 1.03796 0.00060 0.02064 -0.01081 0.00971 1.04767 D69 -1.09861 0.00023 0.01573 -0.00633 0.00933 -1.08927 D70 3.13948 0.00043 0.01726 -0.00739 0.00983 -3.13387 D71 -3.12708 0.00020 0.01260 -0.00419 0.00828 -3.11880 D72 1.01954 -0.00017 0.00770 0.00029 0.00791 1.02745 D73 -1.02556 0.00003 0.00922 -0.00077 0.00841 -1.01715 D74 0.01072 -0.00055 -0.02140 0.00558 -0.01589 -0.00517 D75 2.14136 -0.00044 -0.02039 0.00162 -0.01883 2.12253 D76 -2.07162 -0.00017 -0.02088 0.00670 -0.01426 -2.08588 D77 -2.11033 -0.00028 -0.01703 -0.00281 -0.01986 -2.13019 D78 0.02031 -0.00016 -0.01601 -0.00678 -0.02280 -0.00249 D79 2.09051 0.00010 -0.01650 -0.00169 -0.01823 2.07228 D80 2.09280 -0.00022 -0.01630 -0.00243 -0.01876 2.07404 D81 -2.05974 -0.00010 -0.01529 -0.00639 -0.02170 -2.08144 D82 0.01046 0.00017 -0.01578 -0.00131 -0.01713 -0.00668 D83 -0.00574 -0.00061 -0.01280 0.02803 0.01500 0.00926 D84 3.04162 0.00427 0.11981 0.01770 0.13635 -3.10521 D85 -0.02161 -0.00099 0.01763 -0.05672 -0.03922 -0.06083 D86 2.97839 0.00450 0.06477 0.08310 0.14577 3.12417 Item Value Threshold Converged? Maximum Force 0.011338 0.000450 NO RMS Force 0.001793 0.000300 NO Maximum Displacement 0.143191 0.001800 NO RMS Displacement 0.020263 0.001200 NO Predicted change in Energy=-1.633179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093944 -1.150875 0.711202 2 6 0 -1.385142 -1.342381 -0.558638 3 1 0 -1.074883 -1.927666 1.448892 4 1 0 -1.632606 -2.294069 -0.983659 5 6 0 -0.755114 0.282714 1.074800 6 1 0 -0.527624 0.408150 2.122616 7 6 0 -1.972217 1.164553 0.692772 8 1 0 -2.792708 0.976662 1.371723 9 6 0 -2.358539 0.914061 -0.769436 10 1 0 -3.363221 0.528682 -0.871103 11 6 0 -1.351007 -0.086246 -1.413771 12 1 0 -1.622496 -0.270480 -2.442833 13 6 0 0.442180 0.720849 0.190933 14 1 0 0.691139 1.757855 0.390416 15 1 0 1.302312 0.124221 0.460918 16 6 0 0.082619 0.503198 -1.309754 17 1 0 0.147940 1.429887 -1.865091 18 1 0 0.773143 -0.193254 -1.765824 19 6 0 -2.295721 2.286825 -1.412865 20 6 0 -1.612696 2.638869 0.747894 21 8 0 -1.868511 3.213872 -0.479934 22 8 0 -2.525988 2.603249 -2.534123 23 8 0 -1.219472 3.284953 1.664646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316801 0.000000 3 H 1.071426 2.114000 0.000000 4 H 2.114143 1.071257 2.522422 0.000000 5 C 1.517296 2.388721 2.264503 3.412778 0.000000 6 H 2.177927 3.314938 2.491873 4.262853 1.079538 7 C 2.476472 2.862762 3.307377 3.858474 1.550783 8 H 2.801518 3.329489 3.375203 4.194203 2.172905 9 C 2.838212 2.466469 3.826769 3.296205 2.524040 10 H 3.236390 2.740677 4.080749 3.312947 3.263321 11 C 2.390612 1.519964 3.414954 2.266886 2.585384 12 H 3.316986 2.180711 4.265169 2.494835 3.664985 13 C 2.476632 2.856200 3.301298 3.843713 1.551353 14 H 3.427847 3.850079 4.221643 4.868877 2.176251 15 H 2.725904 3.226891 3.292019 4.068006 2.152898 16 C 2.864354 2.474805 3.854742 3.297429 2.537028 17 H 3.852258 3.426752 4.873493 4.220795 3.282449 18 H 3.246338 2.726900 4.093627 3.288288 3.260561 19 C 4.215888 3.837968 5.238514 4.648497 3.546606 20 C 3.825260 4.196327 4.651224 5.228054 2.528593 21 O 4.590182 4.582497 5.548479 5.535955 3.499791 22 O 5.164914 4.557639 6.204781 5.214000 4.641682 23 O 4.538875 5.136405 5.219085 6.189482 3.094671 6 7 8 9 10 6 H 0.000000 7 C 2.168743 0.000000 8 H 2.453089 1.081426 0.000000 9 C 3.460080 1.532985 2.185631 0.000000 10 H 4.125226 2.187448 2.357211 1.080851 0.000000 11 C 3.664481 2.527435 3.311685 1.559135 2.172931 12 H 4.743691 3.466071 4.180382 2.178337 2.477724 13 C 2.183964 2.505600 3.453144 2.967097 3.955493 14 H 2.511494 2.745340 3.702758 3.370130 4.420422 15 H 2.488076 3.443630 4.280819 3.942010 4.868785 16 C 3.487491 2.944462 3.960050 2.533773 3.473741 17 H 4.171587 3.332887 4.396565 2.783697 3.758780 18 H 4.144110 3.927511 4.891646 3.467906 4.293160 19 C 4.376667 2.407874 3.117283 1.517375 2.127000 20 C 2.836080 1.518519 2.131788 2.415271 3.184082 21 O 4.055036 2.363409 3.047602 2.369191 3.097969 22 O 5.522421 3.576222 4.239406 2.448574 2.787547 23 O 2.994059 2.450971 2.808751 3.583763 4.315404 11 12 13 14 15 11 C 0.000000 12 H 1.080100 0.000000 13 C 2.538110 3.490321 0.000000 14 H 3.290314 4.182625 1.084968 0.000000 15 H 3.255589 4.140297 1.081056 1.745641 0.000000 16 C 1.553560 2.188576 1.558435 2.198872 2.183244 17 H 2.179264 2.521800 2.194664 2.343063 2.906485 18 H 2.155785 2.490661 2.184953 2.909110 2.310669 19 C 2.554203 2.837935 3.538440 3.528876 4.597147 20 C 3.488199 4.318002 2.865576 2.492315 3.860451 21 O 3.468522 4.006770 3.464754 3.070717 4.526065 22 O 3.141521 3.013793 4.447402 4.429168 5.456348 23 O 4.567159 5.447469 3.392278 2.757920 4.218837 16 17 18 19 20 16 C 0.000000 17 H 1.082320 0.000000 18 H 1.081605 1.742217 0.000000 19 C 2.974636 2.628751 3.961477 0.000000 20 C 3.416006 3.374784 4.475704 2.293324 0.000000 21 O 3.441404 3.027761 4.498929 1.382853 1.379721 22 O 3.565687 2.995709 4.392606 1.187589 3.406906 23 O 4.275589 4.215463 5.276037 3.409640 1.188480 21 22 23 21 O 0.000000 22 O 2.241613 0.000000 23 O 2.241769 4.449873 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363385 0.541962 -0.693178 2 6 0 -2.323145 -0.770429 -0.593300 3 1 0 -3.179646 1.089089 -1.120172 4 1 0 -3.102165 -1.424855 -0.928628 5 6 0 -1.150833 1.258291 -0.128575 6 1 0 -1.210875 2.331267 -0.231147 7 6 0 0.099106 0.728549 -0.878211 8 1 0 0.105585 1.098892 -1.894226 9 6 0 0.132910 -0.802856 -0.817382 10 1 0 0.090341 -1.256288 -1.797600 11 6 0 -1.058164 -1.319532 0.045920 12 1 0 -1.042005 -2.398729 0.087006 13 6 0 -1.016348 0.850244 1.362098 14 1 0 -0.133871 1.309806 1.794756 15 1 0 -1.874569 1.229796 1.898828 16 6 0 -0.955820 -0.703383 1.468395 17 1 0 -0.042832 -1.026217 1.951768 18 1 0 -1.780927 -1.073205 2.061942 19 6 0 1.477395 -1.122249 -0.190664 20 6 0 1.375580 1.168802 -0.183452 21 8 0 2.125030 0.055192 0.135655 22 8 0 1.963523 -2.178920 0.049116 23 8 0 1.769845 2.266733 0.043677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872264 0.9238936 0.6849167 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.3117271079 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.007476 0.005253 -0.000922 Ang= 1.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.006524 -0.000529 0.010625 Ang= -1.43 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.717959700 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000775669 0.001690624 0.002867582 2 6 -0.002941399 0.001495324 -0.003482139 3 1 0.000461423 0.000174904 -0.000035312 4 1 0.000086321 0.000096878 -0.000294905 5 6 0.000246660 0.000621753 0.001109707 6 1 0.000346513 -0.000050018 0.000159201 7 6 0.003544114 -0.002248500 0.000269049 8 1 0.000271469 0.001139815 0.000374846 9 6 0.000483538 0.000472400 0.000021916 10 1 0.000343517 0.000057955 -0.000610481 11 6 -0.000263751 0.000467131 0.000878866 12 1 -0.000075680 0.000225567 0.000243961 13 6 0.001849086 -0.000653582 0.000348709 14 1 0.000180473 -0.001880168 -0.000292160 15 1 0.000634931 0.000175058 -0.000263059 16 6 -0.001364100 0.000194238 0.000070446 17 1 -0.000281595 0.001033990 -0.000327489 18 1 -0.000070476 0.000113027 0.000174347 19 6 0.002579893 -0.000089400 -0.003899849 20 6 -0.010794854 0.003810241 0.005143139 21 8 0.001753989 -0.004530822 -0.000749668 22 8 -0.002192619 -0.000991000 -0.004625891 23 8 0.004426878 -0.001325417 0.002919185 ------------------------------------------------------------------- Cartesian Forces: Max 0.010794854 RMS 0.002187364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004583103 RMS 0.001256199 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 DE= -5.25D-04 DEPred=-1.63D-03 R= 3.22D-01 Trust test= 3.22D-01 RLast= 3.12D-01 DXMaxT set to 7.69D-01 ITU= 0 -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.00605 0.00647 0.00945 0.01588 Eigenvalues --- 0.01883 0.02095 0.02163 0.02933 0.03346 Eigenvalues --- 0.03878 0.04451 0.04603 0.04796 0.04886 Eigenvalues --- 0.05015 0.05196 0.05229 0.05495 0.05609 Eigenvalues --- 0.05950 0.06601 0.07634 0.07782 0.07856 Eigenvalues --- 0.08622 0.08807 0.09292 0.09718 0.11354 Eigenvalues --- 0.13439 0.15950 0.15986 0.16178 0.19222 Eigenvalues --- 0.23390 0.23912 0.24637 0.24994 0.25400 Eigenvalues --- 0.25919 0.27284 0.28061 0.28601 0.28759 Eigenvalues --- 0.30097 0.30685 0.34467 0.36295 0.37109 Eigenvalues --- 0.37212 0.37223 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37276 0.38411 0.48303 Eigenvalues --- 0.50894 0.80423 1.02229 RFO step: Lambda=-4.70467013D-04 EMin= 4.11498405D-03 Quartic linear search produced a step of -0.40372. Iteration 1 RMS(Cart)= 0.01578178 RMS(Int)= 0.00021022 Iteration 2 RMS(Cart)= 0.00020279 RMS(Int)= 0.00010319 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48839 0.00276 0.00369 0.00123 0.00493 2.49332 R2 2.02470 -0.00014 -0.00017 -0.00003 -0.00020 2.02450 R3 2.86727 -0.00161 -0.00219 -0.00067 -0.00286 2.86441 R4 2.02438 0.00001 0.00006 -0.00002 0.00004 2.02442 R5 2.87232 -0.00217 -0.00676 0.00164 -0.00511 2.86721 R6 2.04003 0.00022 0.00050 -0.00016 0.00034 2.04037 R7 2.93055 0.00088 0.00031 0.00075 0.00105 2.93160 R8 2.93163 0.00144 0.00110 -0.00099 0.00010 2.93173 R9 2.04360 -0.00017 0.00026 -0.00094 -0.00068 2.04292 R10 2.89692 0.00356 0.00458 -0.00135 0.00319 2.90012 R11 2.86959 -0.00142 -0.00364 -0.00075 -0.00427 2.86531 R12 2.04251 -0.00028 -0.00034 -0.00024 -0.00058 2.04193 R13 2.94634 -0.00335 -0.00976 -0.00068 -0.01042 2.93592 R14 2.86742 -0.00088 -0.00330 0.00115 -0.00228 2.86514 R15 2.04109 -0.00025 0.00027 -0.00054 -0.00027 2.04083 R16 2.93580 -0.00036 0.00174 -0.00190 -0.00016 2.93565 R17 2.05029 -0.00181 0.00086 -0.00040 0.00046 2.05076 R18 2.04290 0.00034 0.00073 -0.00029 0.00043 2.04333 R19 2.94501 0.00099 0.00202 -0.00073 0.00128 2.94629 R20 2.04529 0.00104 0.00217 -0.00046 0.00171 2.04700 R21 2.04394 -0.00019 0.00024 -0.00064 -0.00040 2.04353 R22 2.61321 0.00222 0.00096 0.00257 0.00349 2.61670 R23 2.24422 0.00453 -0.00049 0.00375 0.00326 2.24748 R24 2.60729 0.00347 0.00423 0.00269 0.00702 2.61431 R25 2.24590 0.00300 -0.00165 0.00349 0.00184 2.24774 A1 2.16815 0.00019 0.00020 0.00053 0.00074 2.16889 A2 2.00191 0.00006 0.00167 -0.00192 -0.00025 2.00166 A3 2.11302 -0.00025 -0.00194 0.00141 -0.00052 2.11250 A4 2.16867 0.00019 0.00042 -0.00050 -0.00007 2.16860 A5 2.00136 0.00022 -0.00037 0.00149 0.00113 2.00248 A6 2.11316 -0.00041 -0.00010 -0.00098 -0.00108 2.11208 A7 1.97082 0.00010 0.00209 -0.00004 0.00205 1.97286 A8 1.87861 -0.00095 -0.00709 -0.00178 -0.00889 1.86972 A9 1.87827 -0.00018 0.00011 -0.00216 -0.00202 1.87625 A10 1.91603 0.00052 0.00157 0.00011 0.00170 1.91774 A11 1.93644 -0.00002 -0.00013 0.00019 0.00006 1.93649 A12 1.88049 0.00050 0.00330 0.00379 0.00707 1.88755 A13 1.91984 0.00070 0.00008 -0.00314 -0.00306 1.91679 A14 1.91754 -0.00064 0.00285 0.00042 0.00326 1.92080 A15 1.93621 0.00036 -0.00249 0.00116 -0.00130 1.93491 A16 1.95978 0.00036 0.00197 0.00032 0.00229 1.96208 A17 1.90237 -0.00127 0.00020 -0.00097 -0.00076 1.90160 A18 1.82651 0.00047 -0.00283 0.00252 -0.00034 1.82616 A19 1.96300 0.00000 0.00249 0.00050 0.00305 1.96605 A20 1.91364 0.00035 -0.00194 0.00056 -0.00140 1.91224 A21 1.81956 0.00217 0.00946 -0.00002 0.00930 1.82886 A22 1.91033 -0.00016 0.00361 -0.00039 0.00322 1.91354 A23 1.89776 -0.00014 -0.00046 0.00184 0.00143 1.89919 A24 1.95891 -0.00219 -0.01344 -0.00250 -0.01585 1.94306 A25 1.85793 -0.00028 -0.00029 0.00173 0.00143 1.85936 A26 1.97078 -0.00008 0.00104 -0.00033 0.00070 1.97149 A27 1.87194 0.00016 0.00595 0.00229 0.00825 1.88019 A28 1.91850 -0.00062 -0.00057 -0.00006 -0.00061 1.91789 A29 1.90205 0.00063 -0.00404 -0.00474 -0.00880 1.89325 A30 1.93956 0.00022 -0.00214 0.00098 -0.00116 1.93839 A31 1.92013 0.00015 -0.00251 0.00243 -0.00008 1.92006 A32 1.89220 0.00066 0.00449 -0.00269 0.00182 1.89402 A33 1.90829 -0.00054 -0.00301 0.00185 -0.00120 1.90709 A34 1.87445 -0.00035 -0.00131 0.00046 -0.00087 1.87358 A35 1.94279 -0.00009 0.00110 -0.00044 0.00067 1.94346 A36 1.92515 0.00019 0.00139 -0.00170 -0.00029 1.92486 A37 1.90749 0.00074 0.00305 -0.00108 0.00195 1.90945 A38 1.92431 -0.00025 -0.00084 -0.00205 -0.00286 1.92145 A39 1.89294 -0.00026 0.00052 0.00129 0.00179 1.89473 A40 1.93969 0.00010 0.00126 -0.00080 0.00044 1.94013 A41 1.92694 -0.00061 -0.00360 0.00192 -0.00165 1.92530 A42 1.87175 0.00025 -0.00052 0.00081 0.00029 1.87204 A43 1.91050 -0.00360 -0.01183 0.00010 -0.01147 1.89903 A44 2.25671 -0.00095 0.00015 -0.00127 -0.00034 2.25637 A45 2.11559 0.00458 0.00880 0.00233 0.01192 2.12751 A46 1.90543 -0.00250 -0.00387 -0.00034 -0.00417 1.90126 A47 2.25768 -0.00169 -0.00554 -0.00083 -0.00638 2.25130 A48 2.11909 0.00434 0.00893 0.00229 0.01121 2.13030 A49 1.95872 0.00367 0.01045 -0.00054 0.00972 1.96844 D1 -0.00003 -0.00014 0.00320 -0.00372 -0.00055 -0.00059 D2 3.13887 0.00034 0.01162 -0.00190 0.00970 -3.13462 D3 3.12585 -0.00033 -0.00042 -0.00203 -0.00247 3.12338 D4 -0.01843 0.00016 0.00801 -0.00020 0.00778 -0.01065 D5 3.13504 0.00005 -0.00700 0.00072 -0.00628 3.12876 D6 1.01743 -0.00002 -0.00540 0.00183 -0.00359 1.01384 D7 -1.00506 -0.00003 -0.00572 -0.00060 -0.00631 -1.01136 D8 -0.02172 -0.00012 -0.01046 0.00235 -0.00812 -0.02984 D9 -2.13933 -0.00019 -0.00886 0.00346 -0.00543 -2.14476 D10 2.12137 -0.00020 -0.00918 0.00104 -0.00815 2.11323 D11 -1.00511 -0.00112 -0.00930 0.00209 -0.00723 -1.01234 D12 -3.11177 -0.00011 -0.00902 0.00121 -0.00785 -3.11961 D13 1.02888 -0.00045 -0.01122 -0.00142 -0.01267 1.01621 D14 2.13388 -0.00065 -0.00117 0.00385 0.00266 2.13654 D15 0.02723 0.00036 -0.00090 0.00297 0.00205 0.02927 D16 -2.11531 0.00002 -0.00310 0.00034 -0.00278 -2.11809 D17 1.24485 0.00021 -0.00162 -0.01019 -0.01183 1.23302 D18 -0.92110 -0.00028 -0.00615 -0.00874 -0.01487 -0.93597 D19 -2.93218 -0.00068 -0.00294 -0.01272 -0.01563 -2.94782 D20 -0.90664 0.00037 -0.00063 -0.00908 -0.00973 -0.91636 D21 -3.07259 -0.00013 -0.00515 -0.00762 -0.01277 -3.08536 D22 1.19951 -0.00053 -0.00194 -0.01161 -0.01353 1.18598 D23 -3.01731 -0.00023 -0.00345 -0.01169 -0.01517 -3.03247 D24 1.09993 -0.00072 -0.00797 -0.01023 -0.01821 1.08172 D25 -0.91116 -0.00112 -0.00476 -0.01422 -0.01897 -0.93012 D26 3.10043 -0.00019 0.00098 0.01061 0.01157 3.11200 D27 -1.13768 -0.00014 0.00058 0.01097 0.01154 -1.12614 D28 0.96181 0.00017 0.00317 0.00838 0.01157 0.97338 D29 -1.01866 -0.00020 0.00358 0.00922 0.01280 -1.00586 D30 1.02641 -0.00014 0.00318 0.00958 0.01276 1.03918 D31 3.12591 0.00017 0.00578 0.00699 0.01280 3.13870 D32 1.07918 0.00075 0.00753 0.01186 0.01940 1.09858 D33 3.12425 0.00080 0.00713 0.01222 0.01937 -3.13956 D34 -1.05944 0.00111 0.00972 0.00963 0.01940 -1.04004 D35 2.07525 0.00021 0.01518 0.01015 0.02531 2.10057 D36 -0.05453 0.00016 0.01024 0.00991 0.02012 -0.03441 D37 -2.15501 0.00134 0.02175 0.01258 0.03424 -2.12076 D38 -0.06730 -0.00048 0.01161 0.01366 0.02529 -0.04201 D39 -2.19708 -0.00052 0.00668 0.01342 0.02010 -2.17698 D40 1.98563 0.00065 0.01818 0.01609 0.03422 2.01985 D41 -2.12828 0.00057 0.01208 0.01313 0.02523 -2.10305 D42 2.02513 0.00053 0.00715 0.01289 0.02004 2.04516 D43 -0.07535 0.00170 0.01865 0.01556 0.03416 -0.04119 D44 2.15204 -0.00256 -0.02775 -0.01550 -0.04333 2.10871 D45 -1.03745 0.00136 0.02000 0.01184 0.03182 -1.00564 D46 -2.01468 -0.00230 -0.02910 -0.01931 -0.04845 -2.06313 D47 1.07901 0.00162 0.01865 0.00804 0.02670 1.10571 D48 0.08502 -0.00226 -0.02826 -0.01803 -0.04634 0.03868 D49 -3.10448 0.00166 0.01950 0.00931 0.02881 -3.07567 D50 0.99591 0.00040 -0.00322 -0.00839 -0.01157 0.98434 D51 3.13583 -0.00024 -0.00247 -0.00776 -0.01018 3.12565 D52 -1.01785 0.00005 -0.00801 -0.00964 -0.01760 -1.03544 D53 -1.16505 0.00028 -0.00746 -0.00913 -0.01660 -1.18165 D54 0.97487 -0.00036 -0.00671 -0.00850 -0.01522 0.95965 D55 3.10438 -0.00008 -0.01226 -0.01038 -0.02263 3.08175 D56 3.00938 0.00200 -0.00063 -0.00955 -0.01029 2.99909 D57 -1.13388 0.00136 0.00013 -0.00892 -0.00890 -1.14279 D58 0.99562 0.00165 -0.00542 -0.01079 -0.01632 0.97931 D59 0.04448 -0.00109 -0.00418 -0.00882 -0.01293 0.03155 D60 -3.12709 -0.00005 -0.04504 0.03661 -0.00851 -3.13560 D61 2.14185 0.00002 0.00372 -0.00734 -0.00357 2.13828 D62 -1.02972 0.00105 -0.03713 0.03808 0.00085 -1.02887 D63 -2.02534 -0.00169 -0.00053 -0.00819 -0.00869 -2.03403 D64 1.08627 -0.00066 -0.04139 0.03723 -0.00426 1.08201 D65 -0.95703 0.00063 0.00885 0.00843 0.01724 -0.93979 D66 -3.09397 0.00017 0.00580 0.01147 0.01726 -3.07671 D67 1.14462 0.00017 0.00659 0.01090 0.01748 1.16210 D68 1.04767 0.00070 0.00955 0.00927 0.01877 1.06643 D69 -1.08927 0.00025 0.00650 0.01231 0.01879 -1.07048 D70 -3.13387 0.00024 0.00730 0.01174 0.01901 -3.11486 D71 -3.11880 0.00048 0.00488 0.00668 0.01151 -3.10729 D72 1.02745 0.00003 0.00183 0.00972 0.01153 1.03898 D73 -1.01715 0.00002 0.00263 0.00915 0.01176 -1.00540 D74 -0.00517 -0.00057 -0.00756 -0.01005 -0.01762 -0.02279 D75 2.12253 -0.00032 -0.00571 -0.01387 -0.01961 2.10293 D76 -2.08588 -0.00034 -0.00787 -0.01213 -0.02003 -2.10591 D77 -2.13019 -0.00034 -0.00310 -0.01406 -0.01715 -2.14734 D78 -0.00249 -0.00009 -0.00125 -0.01788 -0.01913 -0.02162 D79 2.07228 -0.00011 -0.00342 -0.01614 -0.01956 2.05272 D80 2.07404 0.00002 -0.00307 -0.01324 -0.01631 2.05773 D81 -2.08144 0.00028 -0.00122 -0.01706 -0.01830 -2.09974 D82 -0.00668 0.00025 -0.00339 -0.01533 -0.01872 -0.02540 D83 0.00926 -0.00026 -0.01441 -0.00269 -0.01702 -0.00776 D84 -3.10521 -0.00109 0.02317 -0.04372 -0.02085 -3.12606 D85 -0.06083 0.00152 0.02735 0.01344 0.04055 -0.02027 D86 3.12417 -0.00185 -0.01657 -0.01124 -0.02783 3.09633 Item Value Threshold Converged? Maximum Force 0.004583 0.000450 NO RMS Force 0.001256 0.000300 NO Maximum Displacement 0.087882 0.001800 NO RMS Displacement 0.015787 0.001200 NO Predicted change in Energy=-6.496456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090409 -1.144387 0.718610 2 6 0 -1.393376 -1.338164 -0.550841 3 1 0 -1.061353 -1.920020 1.457038 4 1 0 -1.640799 -2.291163 -0.972991 5 6 0 -0.751358 0.288883 1.076898 6 1 0 -0.520198 0.419419 2.123470 7 6 0 -1.978645 1.157723 0.695411 8 1 0 -2.796117 0.955221 1.373231 9 6 0 -2.360267 0.914411 -0.771010 10 1 0 -3.368340 0.541592 -0.882229 11 6 0 -1.359494 -0.087780 -1.409606 12 1 0 -1.632737 -0.275172 -2.437484 13 6 0 0.443014 0.722291 0.186682 14 1 0 0.701283 1.756613 0.389575 15 1 0 1.301715 0.118651 0.446358 16 6 0 0.069366 0.514085 -1.312605 17 1 0 0.118190 1.446979 -1.860966 18 1 0 0.763582 -0.170108 -1.780956 19 6 0 -2.268346 2.278598 -1.426225 20 6 0 -1.637276 2.633526 0.762541 21 8 0 -1.843682 3.199133 -0.483002 22 8 0 -2.479483 2.587458 -2.555162 23 8 0 -1.227824 3.265843 1.683043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319410 0.000000 3 H 1.071320 2.116689 0.000000 4 H 2.116492 1.071278 2.525578 0.000000 5 C 1.515780 2.389352 2.262710 3.413179 0.000000 6 H 2.178133 3.317148 2.491978 4.265099 1.079716 7 C 2.467633 2.850462 3.300606 3.846104 1.551337 8 H 2.783221 3.305957 3.359083 4.168756 2.170912 9 C 2.840803 2.461189 3.832150 3.291525 2.528762 10 H 3.254870 2.746595 4.105349 3.319207 3.278816 11 C 2.391261 1.517262 3.415207 2.263771 2.587356 12 H 3.318220 2.178685 4.266064 2.491791 3.666861 13 C 2.473625 2.856876 3.295259 3.842918 1.551404 14 H 3.425526 3.853520 4.214735 4.870977 2.176421 15 H 2.718758 3.221836 3.280510 4.059574 2.154453 16 C 2.867306 2.480065 3.856723 3.302940 2.536539 17 H 3.850988 3.429035 4.872080 4.225666 3.275416 18 H 3.261033 2.744085 4.108185 3.306467 3.266963 19 C 4.207693 3.822675 5.234351 4.634863 3.539187 20 C 3.817542 4.190320 4.642068 5.221556 2.526068 21 O 4.569186 4.560092 5.530056 5.515849 3.477932 22 O 5.154976 4.539542 6.198887 5.196883 4.632680 23 O 4.516541 5.120012 5.193455 6.172956 3.075178 6 7 8 9 10 6 H 0.000000 7 C 2.170601 0.000000 8 H 2.455555 1.081068 0.000000 9 C 3.465384 1.534675 2.188470 0.000000 10 H 4.142592 2.190849 2.363394 1.080544 0.000000 11 C 3.666646 2.523039 3.300897 1.553622 2.170184 12 H 4.745788 3.462351 4.169996 2.172912 2.469461 13 C 2.184183 2.512536 3.457474 2.968580 3.962530 14 H 2.507288 2.763009 3.720432 3.380732 4.433463 15 H 2.494500 3.449994 4.283826 3.940220 4.873749 16 C 3.487572 2.939515 3.952127 2.521250 3.464650 17 H 4.164031 3.318954 4.381215 2.759418 3.732767 18 H 4.152129 3.926237 4.887404 3.457544 4.288007 19 C 4.371831 2.416946 3.141150 1.516167 2.126760 20 C 2.828827 1.516257 2.128982 2.414509 3.174593 21 O 4.033871 2.360980 3.063964 2.360034 3.089739 22 O 5.516229 3.586253 4.265762 2.448774 2.788250 23 O 2.965947 2.446083 2.809716 3.582462 4.310914 11 12 13 14 15 11 C 0.000000 12 H 1.079959 0.000000 13 C 2.540351 3.491407 0.000000 14 H 3.299339 4.191427 1.085214 0.000000 15 H 3.251038 4.133116 1.081286 1.745469 0.000000 16 C 1.553477 2.187563 1.559110 2.200139 2.183805 17 H 2.177789 2.522682 2.196257 2.345379 2.913577 18 H 2.156880 2.486848 2.184202 2.902988 2.309523 19 C 2.534963 2.819288 3.517817 3.519701 4.573541 20 C 3.492978 4.324432 2.883061 2.525260 3.881009 21 O 3.449178 3.991903 3.436888 3.052720 4.499622 22 O 3.118264 2.987554 4.420129 4.413508 5.422323 23 O 4.563837 5.448072 3.391232 2.769889 4.222887 16 17 18 19 20 16 C 0.000000 17 H 1.083225 0.000000 18 H 1.081392 1.742958 0.000000 19 C 2.931094 2.564400 3.913386 0.000000 20 C 3.422118 3.372291 4.482618 2.305411 0.000000 21 O 3.399629 2.969473 4.453571 1.384699 1.383435 22 O 3.512756 2.920703 4.326781 1.189315 3.423242 23 O 4.269518 4.204762 5.269796 3.424162 1.189453 21 22 23 21 O 0.000000 22 O 2.252162 0.000000 23 O 2.252883 4.470932 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360083 0.556778 -0.669726 2 6 0 -2.315885 -0.760081 -0.600641 3 1 0 -3.181854 1.112362 -1.074381 4 1 0 -3.097599 -1.408323 -0.941729 5 6 0 -1.144852 1.261721 -0.100640 6 1 0 -1.203281 2.336768 -0.182174 7 6 0 0.091848 0.740155 -0.878578 8 1 0 0.076741 1.122142 -1.889798 9 6 0 0.134110 -0.793253 -0.832742 10 1 0 0.099964 -1.239985 -1.816022 11 6 0 -1.051066 -1.321024 0.021983 12 1 0 -1.035637 -2.400638 0.044498 13 6 0 -1.003268 0.824606 1.381162 14 1 0 -0.124495 1.284418 1.821642 15 1 0 -1.863746 1.183519 1.928829 16 6 0 -0.926699 -0.730935 1.453632 17 1 0 -0.000052 -1.055957 1.910864 18 1 0 -1.735708 -1.118871 2.057304 19 6 0 1.467272 -1.124586 -0.191134 20 6 0 1.377685 1.179039 -0.205496 21 8 0 2.108729 0.056790 0.140946 22 8 0 1.944298 -2.187444 0.048138 23 8 0 1.753384 2.279410 0.045171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2800507 0.9333248 0.6883160 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.0607101529 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004862 -0.001936 -0.000350 Ang= -0.60 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718643616 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062253 0.000189006 -0.000284262 2 6 -0.000298201 0.000400037 -0.000236596 3 1 0.000079928 0.000007133 -0.000084260 4 1 -0.000058263 0.000044158 -0.000032438 5 6 0.000268249 0.000280427 0.000322632 6 1 -0.000025340 -0.000001609 0.000002109 7 6 -0.000415007 0.000142588 0.000172442 8 1 -0.000018127 0.000207704 0.000167547 9 6 -0.000294850 -0.000203928 -0.000327978 10 1 0.000020070 -0.000105182 -0.000179297 11 6 0.000211192 0.000000455 0.000259522 12 1 0.000043795 0.000102727 0.000079792 13 6 0.001117500 0.000646740 -0.000037137 14 1 -0.000087718 -0.001806948 -0.000557230 15 1 0.000203505 0.000066786 -0.000081634 16 6 -0.000167447 -0.000446849 0.000134278 17 1 0.000063627 0.000125956 0.000022294 18 1 0.000038752 0.000029836 0.000034506 19 6 0.000626647 0.000128711 -0.000145351 20 6 -0.000483353 0.000241582 0.000296159 21 8 -0.000129906 -0.000056870 0.000213715 22 8 -0.000302877 -0.000370491 0.000050256 23 8 -0.000454427 0.000378031 0.000210932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806948 RMS 0.000350574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001847265 RMS 0.000334019 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 10 DE= -6.84D-04 DEPred=-6.50D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.2926D+00 5.4307D-01 Trust test= 1.05D+00 RLast= 1.81D-01 DXMaxT set to 7.69D-01 ITU= 1 0 -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00615 0.00645 0.00946 0.01598 Eigenvalues --- 0.01903 0.02117 0.02205 0.02926 0.03366 Eigenvalues --- 0.03916 0.04486 0.04621 0.04854 0.04907 Eigenvalues --- 0.05013 0.05195 0.05271 0.05563 0.05627 Eigenvalues --- 0.05949 0.06580 0.07631 0.07777 0.07886 Eigenvalues --- 0.08691 0.08757 0.09262 0.09719 0.11247 Eigenvalues --- 0.13109 0.15910 0.15975 0.16123 0.19243 Eigenvalues --- 0.23362 0.23950 0.24607 0.24981 0.25370 Eigenvalues --- 0.25877 0.27237 0.27954 0.28562 0.28740 Eigenvalues --- 0.29502 0.30390 0.34395 0.36368 0.37102 Eigenvalues --- 0.37214 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37244 0.37278 0.38080 0.44739 Eigenvalues --- 0.50608 0.80420 1.01875 RFO step: Lambda=-6.07172489D-05 EMin= 4.27336700D-03 Quartic linear search produced a step of 0.03946. Iteration 1 RMS(Cart)= 0.00431257 RMS(Int)= 0.00001072 Iteration 2 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49332 -0.00028 0.00019 -0.00030 -0.00010 2.49323 R2 2.02450 -0.00006 -0.00001 -0.00010 -0.00011 2.02439 R3 2.86441 -0.00015 -0.00011 0.00059 0.00048 2.86489 R4 2.02442 -0.00001 0.00000 0.00000 0.00000 2.02442 R5 2.86721 -0.00072 -0.00020 -0.00167 -0.00187 2.86534 R6 2.04037 0.00000 0.00001 0.00002 0.00003 2.04040 R7 2.93160 0.00125 0.00004 0.00224 0.00228 2.93388 R8 2.93173 0.00088 0.00000 0.00085 0.00085 2.93258 R9 2.04292 0.00008 -0.00003 0.00012 0.00010 2.04302 R10 2.90012 0.00064 0.00013 0.00055 0.00067 2.90079 R11 2.86531 0.00035 -0.00017 -0.00033 -0.00049 2.86482 R12 2.04193 0.00004 -0.00002 0.00010 0.00008 2.04201 R13 2.93592 0.00006 -0.00041 0.00014 -0.00028 2.93564 R14 2.86514 -0.00021 -0.00009 -0.00103 -0.00113 2.86401 R15 2.04083 -0.00010 -0.00001 -0.00018 -0.00019 2.04063 R16 2.93565 -0.00006 -0.00001 -0.00007 -0.00008 2.93557 R17 2.05076 -0.00185 0.00002 -0.00247 -0.00245 2.04831 R18 2.04333 0.00010 0.00002 0.00021 0.00023 2.04356 R19 2.94629 -0.00008 0.00005 -0.00077 -0.00073 2.94557 R20 2.04700 0.00010 0.00007 0.00006 0.00013 2.04712 R21 2.04353 -0.00001 -0.00002 -0.00005 -0.00006 2.04347 R22 2.61670 0.00007 0.00014 -0.00040 -0.00026 2.61645 R23 2.24748 -0.00009 0.00013 -0.00053 -0.00040 2.24708 R24 2.61431 -0.00010 0.00028 -0.00009 0.00019 2.61451 R25 2.24774 0.00021 0.00007 -0.00039 -0.00032 2.24742 A1 2.16889 -0.00013 0.00003 -0.00057 -0.00053 2.16835 A2 2.00166 0.00019 -0.00001 0.00053 0.00050 2.00216 A3 2.11250 -0.00006 -0.00002 0.00010 0.00009 2.11259 A4 2.16860 0.00002 0.00000 0.00063 0.00063 2.16922 A5 2.00248 0.00007 0.00004 -0.00034 -0.00031 2.00217 A6 2.11208 -0.00009 -0.00004 -0.00031 -0.00035 2.11173 A7 1.97286 0.00020 0.00008 0.00040 0.00049 1.97335 A8 1.86972 -0.00040 -0.00035 -0.00115 -0.00150 1.86821 A9 1.87625 -0.00060 -0.00008 -0.00218 -0.00226 1.87399 A10 1.91774 -0.00016 0.00007 -0.00019 -0.00012 1.91762 A11 1.93649 0.00002 0.00000 -0.00011 -0.00011 1.93639 A12 1.88755 0.00097 0.00028 0.00332 0.00360 1.89115 A13 1.91679 0.00014 -0.00012 -0.00042 -0.00054 1.91625 A14 1.92080 -0.00059 0.00013 -0.00138 -0.00126 1.91954 A15 1.93491 0.00076 -0.00005 0.00237 0.00233 1.93724 A16 1.96208 0.00024 0.00009 0.00109 0.00119 1.96326 A17 1.90160 -0.00055 -0.00003 -0.00180 -0.00183 1.89977 A18 1.82616 0.00003 -0.00001 0.00023 0.00021 1.82637 A19 1.96605 0.00025 0.00012 0.00088 0.00101 1.96706 A20 1.91224 0.00021 -0.00006 0.00081 0.00075 1.91299 A21 1.82886 -0.00022 0.00037 -0.00005 0.00031 1.82917 A22 1.91354 -0.00039 0.00013 -0.00166 -0.00154 1.91201 A23 1.89919 -0.00012 0.00006 -0.00049 -0.00043 1.89876 A24 1.94306 0.00029 -0.00063 0.00061 -0.00001 1.94305 A25 1.85936 -0.00031 0.00006 -0.00206 -0.00201 1.85735 A26 1.97149 0.00009 0.00003 -0.00052 -0.00049 1.97100 A27 1.88019 -0.00028 0.00033 0.00012 0.00045 1.88064 A28 1.91789 -0.00026 -0.00002 -0.00036 -0.00039 1.91750 A29 1.89325 0.00091 -0.00035 0.00284 0.00249 1.89574 A30 1.93839 -0.00011 -0.00005 0.00007 0.00002 1.93841 A31 1.92006 0.00024 0.00000 0.00122 0.00122 1.92128 A32 1.89402 0.00023 0.00007 0.00049 0.00056 1.89458 A33 1.90709 -0.00026 -0.00005 -0.00018 -0.00023 1.90686 A34 1.87358 -0.00015 -0.00003 -0.00005 -0.00009 1.87349 A35 1.94346 -0.00018 0.00003 -0.00152 -0.00149 1.94197 A36 1.92486 0.00013 -0.00001 0.00010 0.00009 1.92495 A37 1.90945 0.00020 0.00008 0.00026 0.00033 1.90978 A38 1.92145 0.00010 -0.00011 -0.00019 -0.00030 1.92115 A39 1.89473 -0.00013 0.00007 0.00144 0.00151 1.89624 A40 1.94013 -0.00020 0.00002 -0.00171 -0.00169 1.93844 A41 1.92530 -0.00001 -0.00006 0.00042 0.00036 1.92566 A42 1.87204 0.00004 0.00001 -0.00016 -0.00015 1.87189 A43 1.89903 0.00024 -0.00045 0.00002 -0.00045 1.89858 A44 2.25637 -0.00058 -0.00001 -0.00114 -0.00115 2.25522 A45 2.12751 0.00035 0.00047 0.00121 0.00168 2.12919 A46 1.90126 -0.00013 -0.00016 -0.00054 -0.00074 1.90052 A47 2.25130 0.00027 -0.00025 0.00068 0.00040 2.25169 A48 2.13030 -0.00014 0.00044 -0.00005 0.00036 2.13066 A49 1.96844 0.00010 0.00038 0.00056 0.00094 1.96938 D1 -0.00059 0.00002 -0.00002 -0.00112 -0.00115 -0.00173 D2 -3.13462 0.00010 0.00038 0.00285 0.00323 -3.13138 D3 3.12338 0.00001 -0.00010 0.00307 0.00298 3.12636 D4 -0.01065 0.00008 0.00031 0.00705 0.00735 -0.00330 D5 3.12876 -0.00002 -0.00025 -0.00377 -0.00402 3.12474 D6 1.01384 0.00033 -0.00014 -0.00300 -0.00314 1.01070 D7 -1.01136 -0.00030 -0.00025 -0.00519 -0.00544 -1.01681 D8 -0.02984 -0.00004 -0.00032 0.00027 -0.00005 -0.02988 D9 -2.14476 0.00031 -0.00021 0.00104 0.00083 -2.14393 D10 2.11323 -0.00031 -0.00032 -0.00115 -0.00147 2.11175 D11 -1.01234 -0.00051 -0.00029 -0.00611 -0.00639 -1.01873 D12 -3.11961 -0.00003 -0.00031 -0.00397 -0.00428 -3.12389 D13 1.01621 0.00026 -0.00050 -0.00380 -0.00430 1.01191 D14 2.13654 -0.00044 0.00011 -0.00228 -0.00218 2.13437 D15 0.02927 0.00004 0.00008 -0.00014 -0.00006 0.02921 D16 -2.11809 0.00033 -0.00011 0.00003 -0.00008 -2.11818 D17 1.23302 -0.00007 -0.00047 -0.00205 -0.00251 1.23051 D18 -0.93597 -0.00006 -0.00059 -0.00220 -0.00278 -0.93876 D19 -2.94782 -0.00018 -0.00062 -0.00304 -0.00365 -2.95147 D20 -0.91636 0.00004 -0.00038 -0.00170 -0.00208 -0.91845 D21 -3.08536 0.00004 -0.00050 -0.00185 -0.00235 -3.08771 D22 1.18598 -0.00008 -0.00053 -0.00269 -0.00322 1.18276 D23 -3.03247 -0.00049 -0.00060 -0.00352 -0.00412 -3.03660 D24 1.08172 -0.00048 -0.00072 -0.00367 -0.00439 1.07732 D25 -0.93012 -0.00061 -0.00075 -0.00452 -0.00526 -0.93539 D26 3.11200 -0.00006 0.00046 -0.00225 -0.00180 3.11020 D27 -1.12614 0.00003 0.00046 -0.00134 -0.00089 -1.12703 D28 0.97338 0.00017 0.00046 -0.00104 -0.00058 0.97280 D29 -1.00586 -0.00021 0.00050 -0.00329 -0.00279 -1.00865 D30 1.03918 -0.00012 0.00050 -0.00238 -0.00188 1.03730 D31 3.13870 0.00002 0.00050 -0.00208 -0.00157 3.13713 D32 1.09858 0.00022 0.00077 -0.00147 -0.00070 1.09789 D33 -3.13956 0.00032 0.00076 -0.00056 0.00021 -3.13935 D34 -1.04004 0.00046 0.00077 -0.00025 0.00052 -1.03952 D35 2.10057 -0.00018 0.00100 0.00227 0.00327 2.10384 D36 -0.03441 -0.00001 0.00079 0.00322 0.00401 -0.03039 D37 -2.12076 -0.00032 0.00135 0.00212 0.00347 -2.11730 D38 -0.04201 -0.00009 0.00100 0.00304 0.00404 -0.03796 D39 -2.17698 0.00008 0.00079 0.00399 0.00479 -2.17219 D40 2.01985 -0.00024 0.00135 0.00289 0.00424 2.02409 D41 -2.10305 0.00043 0.00100 0.00450 0.00550 -2.09755 D42 2.04516 0.00060 0.00079 0.00545 0.00625 2.05141 D43 -0.04119 0.00029 0.00135 0.00434 0.00570 -0.03549 D44 2.10871 -0.00048 -0.00171 -0.00445 -0.00615 2.10256 D45 -1.00564 -0.00052 0.00126 -0.00820 -0.00696 -1.01259 D46 -2.06313 -0.00020 -0.00191 -0.00464 -0.00654 -2.06968 D47 1.10571 -0.00023 0.00105 -0.00840 -0.00735 1.09836 D48 0.03868 -0.00018 -0.00183 -0.00415 -0.00596 0.03272 D49 -3.07567 -0.00021 0.00114 -0.00790 -0.00677 -3.08244 D50 0.98434 0.00033 -0.00046 0.00019 -0.00026 0.98408 D51 3.12565 0.00009 -0.00040 -0.00193 -0.00233 3.12332 D52 -1.03544 0.00037 -0.00069 -0.00028 -0.00097 -1.03642 D53 -1.18165 0.00013 -0.00066 -0.00034 -0.00100 -1.18265 D54 0.95965 -0.00010 -0.00060 -0.00247 -0.00306 0.95659 D55 3.08175 0.00017 -0.00089 -0.00082 -0.00171 3.08004 D56 2.99909 0.00035 -0.00041 0.00098 0.00056 2.99966 D57 -1.14279 0.00011 -0.00035 -0.00114 -0.00150 -1.14429 D58 0.97931 0.00039 -0.00064 0.00050 -0.00015 0.97916 D59 0.03155 -0.00030 -0.00051 -0.00328 -0.00379 0.02776 D60 -3.13560 0.00013 -0.00034 0.00061 0.00027 -3.13533 D61 2.13828 -0.00019 -0.00014 -0.00252 -0.00266 2.13562 D62 -1.02887 0.00024 0.00003 0.00137 0.00140 -1.02746 D63 -2.03403 -0.00057 -0.00034 -0.00453 -0.00487 -2.03890 D64 1.08201 -0.00013 -0.00017 -0.00064 -0.00080 1.08120 D65 -0.93979 -0.00011 0.00068 -0.00220 -0.00152 -0.94131 D66 -3.07671 -0.00006 0.00068 -0.00011 0.00057 -3.07614 D67 1.16210 -0.00009 0.00069 -0.00065 0.00004 1.16214 D68 1.06643 -0.00016 0.00074 -0.00311 -0.00237 1.06406 D69 -1.07048 -0.00010 0.00074 -0.00102 -0.00028 -1.07077 D70 -3.11486 -0.00013 0.00075 -0.00156 -0.00081 -3.11568 D71 -3.10729 0.00004 0.00045 -0.00167 -0.00122 -3.10851 D72 1.03898 0.00009 0.00046 0.00041 0.00087 1.03985 D73 -1.00540 0.00007 0.00046 -0.00013 0.00034 -1.00506 D74 -0.02279 -0.00020 -0.00070 0.00258 0.00188 -0.02091 D75 2.10293 -0.00007 -0.00077 0.00140 0.00062 2.10355 D76 -2.10591 -0.00016 -0.00079 0.00038 -0.00041 -2.10633 D77 -2.14734 -0.00021 -0.00068 0.00215 0.00147 -2.14587 D78 -0.02162 -0.00008 -0.00076 0.00097 0.00021 -0.02141 D79 2.05272 -0.00017 -0.00077 -0.00005 -0.00082 2.05190 D80 2.05773 0.00000 -0.00064 0.00312 0.00248 2.06021 D81 -2.09974 0.00013 -0.00072 0.00194 0.00122 -2.09852 D82 -0.02540 0.00005 -0.00074 0.00093 0.00019 -0.02521 D83 -0.00776 0.00020 -0.00067 0.00073 0.00005 -0.00771 D84 -3.12606 -0.00018 -0.00082 -0.00278 -0.00361 -3.12967 D85 -0.02027 -0.00001 0.00160 0.00223 0.00384 -0.01644 D86 3.09633 0.00002 -0.00110 0.00569 0.00458 3.10091 Item Value Threshold Converged? Maximum Force 0.001847 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.032361 0.001800 NO RMS Displacement 0.004313 0.001200 NO Predicted change in Energy=-3.139914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088093 -1.142655 0.717896 2 6 0 -1.397169 -1.335984 -0.550095 3 1 0 -1.058101 -1.918473 1.456008 4 1 0 -1.648206 -2.288298 -0.971651 5 6 0 -0.748763 0.290821 1.076178 6 1 0 -0.516369 0.421671 2.122455 7 6 0 -1.979148 1.158179 0.696392 8 1 0 -2.795629 0.952145 1.374422 9 6 0 -2.359088 0.915641 -0.770966 10 1 0 -3.367066 0.543215 -0.884721 11 6 0 -1.359193 -0.087297 -1.409407 12 1 0 -1.633505 -0.275118 -2.436815 13 6 0 0.446279 0.720838 0.184434 14 1 0 0.705994 1.754249 0.383159 15 1 0 1.304700 0.116904 0.444850 16 6 0 0.071583 0.510118 -1.313841 17 1 0 0.122580 1.442620 -1.862804 18 1 0 0.764567 -0.175687 -1.781584 19 6 0 -2.265701 2.279323 -1.425646 20 6 0 -1.645000 2.635220 0.766655 21 8 0 -1.846502 3.199902 -0.480223 22 8 0 -2.475779 2.587114 -2.554847 23 8 0 -1.244948 3.269185 1.689933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319358 0.000000 3 H 1.071262 2.116297 0.000000 4 H 2.116789 1.071276 2.525574 0.000000 5 C 1.516035 2.389914 2.262949 3.413862 0.000000 6 H 2.178709 3.317783 2.492769 4.265968 1.079734 7 C 2.467444 2.848381 3.300171 3.843188 1.552544 8 H 2.781168 3.300756 3.356502 4.161864 2.171626 9 C 2.840550 2.458432 3.831994 3.287987 2.528930 10 H 3.256418 2.742965 4.107340 3.313534 3.280905 11 C 2.390124 1.516271 3.413864 2.262646 2.587225 12 H 3.316971 2.177384 4.264479 2.489943 3.666630 13 C 2.472142 2.858032 3.293330 3.844256 1.551853 14 H 3.423864 3.852764 4.213303 4.870314 2.176744 15 H 2.717812 3.225042 3.278418 4.063389 2.155350 16 C 2.864344 2.479644 3.853091 3.302409 2.536385 17 H 3.848297 3.428335 4.868826 4.224878 3.274675 18 H 3.258032 2.745169 4.103830 3.307657 3.267200 19 C 4.206122 3.819866 5.232945 4.631476 3.537565 20 C 3.819013 4.191146 4.642820 5.221374 2.528884 21 O 4.568202 4.558622 5.528863 5.513725 3.477092 22 O 5.152446 4.535761 6.196538 5.192401 4.630323 23 O 4.520375 5.123327 5.196289 6.175133 3.081160 6 7 8 9 10 6 H 0.000000 7 C 2.171594 0.000000 8 H 2.456823 1.081119 0.000000 9 C 3.465761 1.535030 2.189655 0.000000 10 H 4.145402 2.191898 2.365902 1.080584 0.000000 11 C 3.666531 2.523875 3.300530 1.553475 2.168961 12 H 4.745572 3.462773 4.169202 2.172426 2.466556 13 C 2.184518 2.517154 3.461148 2.969987 3.964372 14 H 2.509001 2.768284 3.726571 3.380827 4.434404 15 H 2.494701 3.454154 4.286540 3.942021 4.875951 16 C 3.487355 2.943895 3.955130 2.523356 3.465479 17 H 4.163278 3.323800 4.385903 2.761973 3.734060 18 H 4.152006 3.930335 4.889517 3.459706 4.288540 19 C 4.370361 2.417048 3.143662 1.515571 2.125953 20 C 2.830512 1.515995 2.127456 2.414777 3.173175 21 O 4.032586 2.360223 3.064794 2.359051 3.087672 22 O 5.514126 3.585952 4.267855 2.447380 2.785899 23 O 2.970898 2.445919 2.805857 3.582806 4.308496 11 12 13 14 15 11 C 0.000000 12 H 1.079857 0.000000 13 C 2.540304 3.491186 0.000000 14 H 3.296905 4.188536 1.083919 0.000000 15 H 3.252122 4.134093 1.081406 1.744464 0.000000 16 C 1.553435 2.187462 1.558727 2.197759 2.183619 17 H 2.177583 2.522687 2.194752 2.341331 2.912078 18 H 2.157936 2.487964 2.184099 2.900723 2.309624 19 C 2.534346 2.819096 3.517964 3.518301 4.574120 20 C 3.497003 4.328097 2.894355 2.539754 3.891813 21 O 3.450584 3.993668 3.441565 3.057870 4.504521 22 O 3.116291 2.985922 4.418718 4.410127 5.421452 23 O 4.570004 5.453725 3.408937 2.794435 4.241204 16 17 18 19 20 16 C 0.000000 17 H 1.083292 0.000000 18 H 1.081360 1.742889 0.000000 19 C 2.933510 2.568085 3.916157 0.000000 20 C 3.433829 3.385364 4.494522 2.306104 0.000000 21 O 3.407184 2.979404 4.461594 1.384564 1.383536 22 O 3.513269 2.922372 4.327915 1.189102 3.424162 23 O 4.285833 4.222371 5.287412 3.424704 1.189284 21 22 23 21 O 0.000000 22 O 2.252901 0.000000 23 O 2.253053 4.471949 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355754 0.569158 -0.669513 2 6 0 -2.315075 -0.748314 -0.611919 3 1 0 -3.174579 1.129819 -1.072981 4 1 0 -3.096900 -1.392081 -0.961128 5 6 0 -1.138972 1.266672 -0.093945 6 1 0 -1.192762 2.342402 -0.169686 7 6 0 0.096935 0.743813 -0.874679 8 1 0 0.082377 1.130011 -1.884360 9 6 0 0.133008 -0.790236 -0.833323 10 1 0 0.100159 -1.234883 -1.817636 11 6 0 -1.057027 -1.316958 0.015007 12 1 0 -1.046278 -2.396633 0.031667 13 6 0 -1.006319 0.820691 1.386512 14 1 0 -0.127667 1.271200 1.833607 15 1 0 -1.866984 1.181401 1.932940 16 6 0 -0.938577 -0.735246 1.450535 17 1 0 -0.015456 -1.066166 1.910818 18 1 0 -1.751971 -1.122451 2.048699 19 6 0 1.462126 -1.129091 -0.188671 20 6 0 1.385893 1.175705 -0.203638 21 8 0 2.109118 0.048797 0.144497 22 8 0 1.932792 -2.195120 0.048011 23 8 0 1.769668 2.273851 0.043725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2790809 0.9323673 0.6878388 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.8563655417 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001444 0.000919 0.002160 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718686160 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000609543 0.000090502 0.000146595 2 6 0.000553242 -0.000095015 -0.000209731 3 1 0.000054136 0.000000748 0.000002874 4 1 -0.000020903 -0.000014164 0.000073894 5 6 0.000387629 0.000144950 0.000125904 6 1 -0.000069168 -0.000064739 0.000000136 7 6 0.000000595 -0.000236470 0.000012602 8 1 0.000031211 -0.000009765 0.000059187 9 6 -0.000011853 -0.000148942 -0.000318872 10 1 0.000000832 -0.000048037 -0.000029016 11 6 -0.000114698 -0.000015495 0.000123438 12 1 0.000037548 0.000165139 -0.000024194 13 6 0.000526594 0.000236757 -0.000107964 14 1 0.000025525 -0.000805994 -0.000225012 15 1 0.000031786 0.000043138 0.000021815 16 6 -0.000370107 0.000012921 0.000080028 17 1 0.000009703 0.000062989 -0.000095394 18 1 -0.000107024 -0.000103485 0.000008235 19 6 0.000164924 -0.000030530 0.000574903 20 6 -0.000194227 -0.000172932 -0.000191954 21 8 0.000015513 0.000446477 -0.000023826 22 8 -0.000042728 0.000012996 -0.000335231 23 8 -0.000298989 0.000528952 0.000331583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805994 RMS 0.000231446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803574 RMS 0.000174138 Search for a local minimum. Step number 11 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 6 8 7 9 10 11 DE= -4.25D-05 DEPred=-3.14D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 1.2926D+00 9.6593D-02 Trust test= 1.35D+00 RLast= 3.22D-02 DXMaxT set to 7.69D-01 ITU= 1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00431 0.00502 0.00645 0.00946 0.01632 Eigenvalues --- 0.02017 0.02122 0.02382 0.02883 0.03427 Eigenvalues --- 0.03965 0.04447 0.04598 0.04736 0.04887 Eigenvalues --- 0.05015 0.05095 0.05221 0.05579 0.05660 Eigenvalues --- 0.05792 0.06327 0.07626 0.07778 0.07956 Eigenvalues --- 0.08617 0.08739 0.09203 0.09781 0.11281 Eigenvalues --- 0.12430 0.15959 0.16061 0.16242 0.19220 Eigenvalues --- 0.23167 0.23915 0.24248 0.24836 0.25579 Eigenvalues --- 0.25876 0.26121 0.27683 0.28140 0.28759 Eigenvalues --- 0.29153 0.31239 0.34326 0.36183 0.36624 Eigenvalues --- 0.37124 0.37219 0.37225 0.37230 0.37230 Eigenvalues --- 0.37231 0.37238 0.37273 0.37324 0.39057 Eigenvalues --- 0.50267 0.80344 1.01691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.32589032D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55873 -0.55873 Iteration 1 RMS(Cart)= 0.00881217 RMS(Int)= 0.00004711 Iteration 2 RMS(Cart)= 0.00006108 RMS(Int)= 0.00001196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49323 -0.00006 -0.00006 0.00046 0.00042 2.49364 R2 2.02439 0.00000 -0.00006 0.00007 0.00001 2.02440 R3 2.86489 -0.00003 0.00027 0.00051 0.00078 2.86567 R4 2.02442 -0.00001 0.00000 -0.00001 -0.00001 2.02441 R5 2.86534 -0.00003 -0.00105 0.00124 0.00020 2.86554 R6 2.04040 -0.00002 0.00002 -0.00004 -0.00002 2.04038 R7 2.93388 0.00051 0.00127 -0.00036 0.00091 2.93480 R8 2.93258 0.00040 0.00047 0.00016 0.00063 2.93321 R9 2.04302 0.00002 0.00005 -0.00019 -0.00014 2.04288 R10 2.90079 0.00026 0.00037 -0.00055 -0.00020 2.90058 R11 2.86482 0.00049 -0.00028 0.00005 -0.00024 2.86458 R12 2.04201 0.00002 0.00004 0.00005 0.00010 2.04210 R13 2.93564 -0.00004 -0.00016 -0.00025 -0.00040 2.93524 R14 2.86401 0.00014 -0.00063 0.00038 -0.00025 2.86377 R15 2.04063 -0.00002 -0.00011 0.00001 -0.00010 2.04054 R16 2.93557 -0.00032 -0.00004 -0.00186 -0.00191 2.93366 R17 2.04831 -0.00080 -0.00137 -0.00026 -0.00162 2.04669 R18 2.04356 0.00001 0.00013 -0.00004 0.00008 2.04365 R19 2.94557 0.00006 -0.00041 0.00022 -0.00019 2.94537 R20 2.04712 0.00010 0.00007 0.00023 0.00030 2.04742 R21 2.04347 -0.00001 -0.00003 -0.00013 -0.00016 2.04331 R22 2.61645 0.00005 -0.00014 -0.00021 -0.00032 2.61613 R23 2.24708 0.00033 -0.00023 0.00071 0.00049 2.24756 R24 2.61451 -0.00001 0.00011 0.00064 0.00077 2.61528 R25 2.24742 0.00044 -0.00018 0.00046 0.00028 2.24770 A1 2.16835 -0.00001 -0.00030 0.00019 -0.00011 2.16825 A2 2.00216 0.00006 0.00028 -0.00041 -0.00014 2.00202 A3 2.11259 -0.00005 0.00005 0.00015 0.00020 2.11279 A4 2.16922 -0.00007 0.00035 -0.00052 -0.00017 2.16905 A5 2.00217 0.00000 -0.00017 0.00044 0.00025 2.00242 A6 2.11173 0.00007 -0.00020 0.00014 -0.00005 2.11167 A7 1.97335 0.00000 0.00027 -0.00056 -0.00028 1.97307 A8 1.86821 -0.00018 -0.00084 -0.00368 -0.00454 1.86368 A9 1.87399 -0.00020 -0.00126 0.00083 -0.00042 1.87357 A10 1.91762 -0.00005 -0.00007 0.00022 0.00016 1.91777 A11 1.93639 0.00008 -0.00006 0.00099 0.00091 1.93730 A12 1.89115 0.00036 0.00201 0.00219 0.00420 1.89535 A13 1.91625 -0.00002 -0.00030 -0.00246 -0.00276 1.91349 A14 1.91954 -0.00019 -0.00070 -0.00012 -0.00084 1.91871 A15 1.93724 0.00046 0.00130 0.00355 0.00489 1.94213 A16 1.96326 0.00009 0.00066 0.00007 0.00074 1.96401 A17 1.89977 -0.00026 -0.00102 -0.00122 -0.00224 1.89753 A18 1.82637 -0.00007 0.00012 0.00044 0.00052 1.82689 A19 1.96706 0.00013 0.00056 -0.00025 0.00032 1.96737 A20 1.91299 0.00007 0.00042 0.00099 0.00140 1.91439 A21 1.82917 -0.00018 0.00017 -0.00015 -0.00001 1.82916 A22 1.91201 -0.00022 -0.00086 -0.00049 -0.00136 1.91065 A23 1.89876 -0.00003 -0.00024 0.00064 0.00040 1.89916 A24 1.94305 0.00025 0.00000 -0.00073 -0.00071 1.94234 A25 1.85735 -0.00006 -0.00112 0.00229 0.00115 1.85849 A26 1.97100 0.00010 -0.00027 0.00094 0.00067 1.97167 A27 1.88064 -0.00017 0.00025 -0.00054 -0.00028 1.88036 A28 1.91750 -0.00011 -0.00022 -0.00039 -0.00059 1.91691 A29 1.89574 0.00035 0.00139 -0.00245 -0.00105 1.89469 A30 1.93841 -0.00009 0.00001 0.00009 0.00009 1.93850 A31 1.92128 0.00016 0.00068 0.00127 0.00195 1.92323 A32 1.89458 0.00006 0.00031 -0.00210 -0.00178 1.89279 A33 1.90686 -0.00019 -0.00013 0.00099 0.00086 1.90771 A34 1.87349 -0.00009 -0.00005 -0.00029 -0.00034 1.87315 A35 1.94197 -0.00009 -0.00083 -0.00086 -0.00170 1.94027 A36 1.92495 0.00015 0.00005 0.00094 0.00100 1.92595 A37 1.90978 0.00019 0.00019 -0.00043 -0.00025 1.90953 A38 1.92115 0.00001 -0.00017 -0.00011 -0.00027 1.92087 A39 1.89624 -0.00021 0.00085 -0.00080 0.00005 1.89629 A40 1.93844 -0.00005 -0.00095 0.00099 0.00004 1.93848 A41 1.92566 0.00001 0.00020 0.00015 0.00036 1.92601 A42 1.87189 0.00005 -0.00008 0.00017 0.00008 1.87197 A43 1.89858 0.00034 -0.00025 0.00058 0.00030 1.89888 A44 2.25522 -0.00025 -0.00064 -0.00050 -0.00113 2.25409 A45 2.12919 -0.00009 0.00094 -0.00006 0.00089 2.13007 A46 1.90052 0.00013 -0.00041 0.00020 -0.00026 1.90026 A47 2.25169 0.00021 0.00022 0.00045 0.00070 2.25239 A48 2.13066 -0.00033 0.00020 -0.00061 -0.00038 2.13028 A49 1.96938 -0.00021 0.00053 -0.00054 -0.00003 1.96935 D1 -0.00173 0.00007 -0.00064 0.00250 0.00186 0.00013 D2 -3.13138 -0.00004 0.00181 -0.00271 -0.00090 -3.13229 D3 3.12636 -0.00006 0.00166 -0.00325 -0.00159 3.12476 D4 -0.00330 -0.00018 0.00411 -0.00846 -0.00435 -0.00765 D5 3.12474 0.00006 -0.00225 0.00532 0.00308 3.12782 D6 1.01070 0.00025 -0.00176 0.00790 0.00614 1.01684 D7 -1.01681 0.00002 -0.00304 0.00680 0.00375 -1.01306 D8 -0.02988 -0.00007 -0.00003 -0.00023 -0.00025 -0.03014 D9 -2.14393 0.00012 0.00046 0.00235 0.00281 -2.14112 D10 2.11175 -0.00011 -0.00082 0.00124 0.00042 2.11217 D11 -1.01873 -0.00004 -0.00357 0.00771 0.00415 -1.01459 D12 -3.12389 0.00008 -0.00239 0.00611 0.00372 -3.12017 D13 1.01191 0.00025 -0.00240 0.00577 0.00337 1.01527 D14 2.13437 -0.00015 -0.00122 0.00270 0.00148 2.13585 D15 0.02921 -0.00003 -0.00003 0.00110 0.00106 0.03027 D16 -2.11818 0.00014 -0.00005 0.00075 0.00070 -2.11747 D17 1.23051 -0.00012 -0.00140 -0.00900 -0.01039 1.22011 D18 -0.93876 -0.00008 -0.00156 -0.00732 -0.00888 -0.94763 D19 -2.95147 -0.00015 -0.00204 -0.00986 -0.01187 -2.96333 D20 -0.91845 0.00002 -0.00116 -0.00613 -0.00729 -0.92573 D21 -3.08771 0.00006 -0.00132 -0.00445 -0.00577 -3.09348 D22 1.18276 -0.00001 -0.00180 -0.00699 -0.00876 1.17400 D23 -3.03660 -0.00027 -0.00230 -0.00884 -0.01114 -3.04774 D24 1.07732 -0.00024 -0.00246 -0.00716 -0.00962 1.06770 D25 -0.93539 -0.00031 -0.00294 -0.00970 -0.01261 -0.94800 D26 3.11020 0.00000 -0.00100 0.00134 0.00033 3.11054 D27 -1.12703 0.00002 -0.00050 0.00048 -0.00002 -1.12706 D28 0.97280 0.00013 -0.00033 0.00095 0.00063 0.97342 D29 -1.00865 -0.00008 -0.00156 0.00183 0.00027 -1.00838 D30 1.03730 -0.00006 -0.00105 0.00097 -0.00008 1.03722 D31 3.13713 0.00005 -0.00088 0.00144 0.00057 3.13770 D32 1.09789 0.00014 -0.00039 0.00411 0.00374 1.10163 D33 -3.13935 0.00015 0.00012 0.00325 0.00339 -3.13597 D34 -1.03952 0.00026 0.00029 0.00372 0.00403 -1.03548 D35 2.10384 -0.00014 0.00183 0.00735 0.00917 2.11300 D36 -0.03039 0.00001 0.00224 0.00744 0.00969 -0.02071 D37 -2.11730 -0.00023 0.00194 0.00789 0.00981 -2.10748 D38 -0.03796 -0.00004 0.00226 0.01055 0.01281 -0.02515 D39 -2.17219 0.00011 0.00268 0.01064 0.01333 -2.15887 D40 2.02409 -0.00012 0.00237 0.01109 0.01345 2.03754 D41 -2.09755 0.00026 0.00307 0.01171 0.01480 -2.08275 D42 2.05141 0.00041 0.00349 0.01181 0.01531 2.06672 D43 -0.03549 0.00018 0.00318 0.01225 0.01544 -0.02005 D44 2.10256 -0.00016 -0.00344 -0.01110 -0.01455 2.08800 D45 -1.01259 -0.00028 -0.00389 -0.01324 -0.01714 -1.02974 D46 -2.06968 -0.00006 -0.00366 -0.01273 -0.01637 -2.08605 D47 1.09836 -0.00018 -0.00411 -0.01486 -0.01896 1.07940 D48 0.03272 -0.00013 -0.00333 -0.01302 -0.01635 0.01637 D49 -3.08244 -0.00025 -0.00378 -0.01516 -0.01894 -3.10137 D50 0.98408 0.00007 -0.00015 -0.00680 -0.00695 0.97713 D51 3.12332 0.00009 -0.00130 -0.00447 -0.00577 3.11755 D52 -1.03642 0.00013 -0.00054 -0.00615 -0.00670 -1.04311 D53 -1.18265 0.00001 -0.00056 -0.00681 -0.00737 -1.19002 D54 0.95659 0.00003 -0.00171 -0.00449 -0.00620 0.95040 D55 3.08004 0.00007 -0.00095 -0.00617 -0.00712 3.07292 D56 2.99966 0.00004 0.00032 -0.00681 -0.00652 2.99313 D57 -1.14429 0.00006 -0.00084 -0.00449 -0.00535 -1.14964 D58 0.97916 0.00010 -0.00008 -0.00617 -0.00627 0.97289 D59 0.02776 -0.00016 -0.00212 -0.00785 -0.00997 0.01779 D60 -3.13533 -0.00001 0.00015 -0.00683 -0.00668 3.14117 D61 2.13562 -0.00013 -0.00149 -0.00790 -0.00939 2.12623 D62 -1.02746 0.00003 0.00078 -0.00688 -0.00611 -1.03357 D63 -2.03890 -0.00027 -0.00272 -0.00856 -0.01126 -2.05016 D64 1.08120 -0.00012 -0.00045 -0.00754 -0.00798 1.07323 D65 -0.94131 -0.00003 -0.00085 0.00157 0.00072 -0.94059 D66 -3.07614 -0.00009 0.00032 0.00069 0.00101 -3.07513 D67 1.16214 -0.00003 0.00002 0.00101 0.00104 1.16318 D68 1.06406 -0.00001 -0.00132 0.00272 0.00138 1.06544 D69 -1.07077 -0.00007 -0.00016 0.00184 0.00167 -1.06910 D70 -3.11568 -0.00001 -0.00045 0.00216 0.00170 -3.11398 D71 -3.10851 0.00003 -0.00068 0.00071 0.00001 -3.10849 D72 1.03985 -0.00004 0.00048 -0.00018 0.00030 1.04015 D73 -1.00506 0.00002 0.00019 0.00014 0.00033 -1.00473 D74 -0.02091 -0.00013 0.00105 -0.00299 -0.00194 -0.02285 D75 2.10355 -0.00002 0.00035 -0.00277 -0.00243 2.10112 D76 -2.10633 0.00001 -0.00023 -0.00183 -0.00207 -2.10839 D77 -2.14587 -0.00015 0.00082 -0.00469 -0.00386 -2.14972 D78 -0.02141 -0.00004 0.00012 -0.00446 -0.00434 -0.02575 D79 2.05190 -0.00001 -0.00046 -0.00353 -0.00399 2.04792 D80 2.06021 -0.00007 0.00139 -0.00438 -0.00299 2.05722 D81 -2.09852 0.00003 0.00068 -0.00416 -0.00348 -2.10200 D82 -0.02521 0.00006 0.00011 -0.00322 -0.00312 -0.02832 D83 -0.00771 0.00009 0.00003 -0.00037 -0.00034 -0.00805 D84 -3.12967 -0.00005 -0.00202 -0.00129 -0.00331 -3.13298 D85 -0.01644 0.00002 0.00214 0.00871 0.01085 -0.00559 D86 3.10091 0.00014 0.00256 0.01069 0.01324 3.11415 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.069501 0.001800 NO RMS Displacement 0.008812 0.001200 NO Predicted change in Energy=-3.045551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088136 -1.139750 0.720534 2 6 0 -1.397332 -1.335804 -0.547238 3 1 0 -1.058223 -1.914062 1.460235 4 1 0 -1.650045 -2.288803 -0.966226 5 6 0 -0.744016 0.294061 1.074629 6 1 0 -0.508740 0.426498 2.120048 7 6 0 -1.978491 1.157670 0.697603 8 1 0 -2.792924 0.942538 1.375155 9 6 0 -2.356075 0.917973 -0.770716 10 1 0 -3.365337 0.549814 -0.887423 11 6 0 -1.360559 -0.088873 -1.409335 12 1 0 -1.638366 -0.277768 -2.435551 13 6 0 0.449581 0.718575 0.177745 14 1 0 0.714376 1.750708 0.371664 15 1 0 1.306139 0.111966 0.438261 16 6 0 0.070333 0.506464 -1.319081 17 1 0 0.120448 1.438415 -1.869371 18 1 0 0.760932 -0.180614 -1.788280 19 6 0 -2.254627 2.281527 -1.424159 20 6 0 -1.658979 2.637446 0.775259 21 8 0 -1.845798 3.202043 -0.474393 22 8 0 -2.454990 2.588798 -2.555537 23 8 0 -1.281727 3.274809 1.705959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319578 0.000000 3 H 1.071266 2.116442 0.000000 4 H 2.116890 1.071271 2.525549 0.000000 5 C 1.516449 2.390342 2.263454 3.414259 0.000000 6 H 2.178870 3.318090 2.493092 4.266208 1.079721 7 C 2.464021 2.846891 3.296064 3.841143 1.553028 8 H 2.769613 3.291521 3.343140 4.150879 2.169991 9 C 2.840021 2.459398 3.831708 3.289394 2.528497 10 H 3.259724 2.746693 4.111564 3.317557 3.284263 11 C 2.390585 1.516377 3.414257 2.262706 2.587825 12 H 3.317625 2.177903 4.265110 2.490644 3.667180 13 C 2.472360 2.856075 3.293787 3.842060 1.552188 14 H 3.424253 3.851006 4.213980 4.868068 2.177817 15 H 2.716436 3.221180 3.277107 4.058978 2.154359 16 C 2.865675 2.478655 3.854501 3.301170 2.537346 17 H 3.849053 3.427532 4.869768 4.224034 3.274748 18 H 3.260850 2.744586 4.106947 3.306516 3.269011 19 C 4.203041 3.819559 5.230113 4.632833 3.532125 20 C 3.820480 4.195733 4.641802 5.225015 2.533423 21 O 4.566516 4.560535 5.526082 5.516303 3.474155 22 O 5.148106 4.533696 6.192990 5.192767 4.622916 23 O 4.527347 5.133031 5.199491 6.183042 3.093956 6 7 8 9 10 6 H 0.000000 7 C 2.172126 0.000000 8 H 2.457369 1.081045 0.000000 9 C 3.465648 1.534922 2.190023 0.000000 10 H 4.149728 2.192063 2.366674 1.080634 0.000000 11 C 3.667117 2.524855 3.296795 1.553263 2.167821 12 H 4.746107 3.463065 4.164568 2.171768 2.462523 13 C 2.185459 2.521625 3.463782 2.968341 3.964425 14 H 2.511253 2.776592 3.736481 3.380259 4.435257 15 H 2.494219 3.456812 4.286017 3.939935 4.875638 16 C 3.488456 2.947671 3.955667 2.521408 3.462952 17 H 4.163570 3.327720 4.388687 2.758817 3.728878 18 H 4.153996 3.933835 4.888628 3.458044 4.286160 19 C 4.364707 2.416854 3.149415 1.515441 2.126168 20 C 2.831925 1.515868 2.125657 2.415072 3.167709 21 O 4.027716 2.360221 3.069729 2.359060 3.084462 22 O 5.506771 3.585819 4.274892 2.446839 2.787254 23 O 2.980244 2.446332 2.798685 3.583688 4.300309 11 12 13 14 15 11 C 0.000000 12 H 1.079805 0.000000 13 C 2.539174 3.490207 0.000000 14 H 3.295659 4.186952 1.083060 0.000000 15 H 3.250419 4.132892 1.081451 1.743587 0.000000 16 C 1.552425 2.186591 1.558624 2.195803 2.184283 17 H 2.176608 2.521760 2.194808 2.339340 2.913845 18 H 2.157022 2.486972 2.184201 2.897849 2.310917 19 C 2.533451 2.820051 3.510222 3.510233 4.566691 20 C 3.506326 4.336843 2.912922 2.565543 3.909418 21 O 3.455387 3.999782 3.444077 3.062137 4.507352 22 O 3.111508 2.983031 4.405122 4.394972 5.407737 23 O 4.585370 5.468098 3.444879 2.843880 4.278748 16 17 18 19 20 16 C 0.000000 17 H 1.083449 0.000000 18 H 1.081273 1.743000 0.000000 19 C 2.927000 2.559304 3.910028 0.000000 20 C 3.452226 3.405599 4.513221 2.306278 0.000000 21 O 3.413386 2.987051 4.468077 1.384394 1.383944 22 O 3.498885 2.902945 4.312827 1.189359 3.424938 23 O 4.317715 4.256926 5.321852 3.425023 1.189433 21 22 23 21 O 0.000000 22 O 2.253518 0.000000 23 O 2.253310 4.472975 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346972 0.602735 -0.665912 2 6 0 -2.322027 -0.716024 -0.626715 3 1 0 -3.157988 1.178572 -1.063750 4 1 0 -3.109763 -1.345399 -0.988627 5 6 0 -1.125413 1.277716 -0.072773 6 1 0 -1.167683 2.355039 -0.130950 7 6 0 0.104465 0.753987 -0.863345 8 1 0 0.086811 1.152206 -1.868217 9 6 0 0.127327 -0.780575 -0.839180 10 1 0 0.097017 -1.214114 -1.828571 11 6 0 -1.072131 -1.308686 -0.005498 12 1 0 -1.072164 -2.388489 -0.007067 13 6 0 -1.004836 0.804543 1.400609 14 1 0 -0.125105 1.236823 1.861290 15 1 0 -1.865102 1.165617 1.947513 16 6 0 -0.952700 -0.752734 1.439036 17 1 0 -0.034075 -1.100483 1.896269 18 1 0 -1.771583 -1.141999 2.028150 19 6 0 1.448870 -1.137941 -0.189278 20 6 0 1.402490 1.167851 -0.198737 21 8 0 2.109434 0.030390 0.150139 22 8 0 1.905170 -2.211320 0.043580 23 8 0 1.806045 2.260555 0.041870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2782967 0.9309758 0.6870200 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.5797768359 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.004706 0.000734 0.005038 Ang= -0.79 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718718423 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110726 -0.000079536 -0.000232715 2 6 0.000070863 0.000037338 0.000077333 3 1 0.000021579 0.000011876 0.000016930 4 1 -0.000026648 -0.000022696 0.000085009 5 6 -0.000155452 0.000072754 -0.000141938 6 1 -0.000041634 -0.000029540 0.000004085 7 6 -0.000116469 -0.000089677 0.000177467 8 1 -0.000027446 -0.000077186 -0.000011282 9 6 0.000124665 -0.000452314 -0.000393088 10 1 -0.000106850 0.000124243 0.000102674 11 6 -0.000127912 -0.000076357 0.000201687 12 1 0.000060049 0.000078344 -0.000039283 13 6 0.000054703 -0.000033996 -0.000012285 14 1 -0.000060712 0.000013440 0.000083534 15 1 0.000046347 0.000049644 -0.000109648 16 6 0.000015190 0.000039302 0.000027187 17 1 0.000078195 -0.000098218 -0.000037549 18 1 0.000022350 -0.000115430 0.000010564 19 6 -0.000432073 0.000109784 0.000328368 20 6 0.000442876 -0.000088095 -0.000091032 21 8 -0.000009569 0.000384914 -0.000070378 22 8 0.000264409 0.000034276 0.000064032 23 8 -0.000207188 0.000207129 -0.000039672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452314 RMS 0.000151934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345900 RMS 0.000074717 Search for a local minimum. Step number 12 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 6 8 7 9 10 11 12 DE= -3.23D-05 DEPred=-3.05D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 1.2926D+00 2.2565D-01 Trust test= 1.06D+00 RLast= 7.52D-02 DXMaxT set to 7.69D-01 ITU= 1 1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00346 0.00557 0.00654 0.00947 0.01642 Eigenvalues --- 0.02067 0.02115 0.02297 0.02872 0.03394 Eigenvalues --- 0.04010 0.04472 0.04584 0.04738 0.04941 Eigenvalues --- 0.05018 0.05119 0.05234 0.05582 0.05609 Eigenvalues --- 0.05994 0.06484 0.07660 0.07794 0.07967 Eigenvalues --- 0.08682 0.08783 0.09143 0.09787 0.11340 Eigenvalues --- 0.12637 0.15936 0.16075 0.16161 0.19189 Eigenvalues --- 0.22896 0.23855 0.24072 0.24828 0.25530 Eigenvalues --- 0.25662 0.25990 0.27722 0.28100 0.28789 Eigenvalues --- 0.29289 0.31083 0.33631 0.36324 0.36855 Eigenvalues --- 0.37118 0.37218 0.37224 0.37230 0.37231 Eigenvalues --- 0.37234 0.37239 0.37283 0.37563 0.38709 Eigenvalues --- 0.50268 0.80319 1.02393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.37848543D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01189 0.14750 -0.15939 Iteration 1 RMS(Cart)= 0.00478140 RMS(Int)= 0.00001098 Iteration 2 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49364 -0.00020 -0.00001 -0.00023 -0.00024 2.49340 R2 2.02440 0.00000 -0.00002 0.00001 0.00000 2.02439 R3 2.86567 0.00000 0.00009 -0.00003 0.00006 2.86573 R4 2.02441 -0.00001 0.00000 -0.00001 -0.00001 2.02440 R5 2.86554 0.00000 -0.00030 0.00005 -0.00025 2.86529 R6 2.04038 -0.00001 0.00001 0.00000 0.00001 2.04038 R7 2.93480 0.00000 0.00037 -0.00031 0.00006 2.93486 R8 2.93321 0.00004 0.00014 0.00006 0.00020 2.93341 R9 2.04288 0.00003 0.00001 0.00002 0.00004 2.04291 R10 2.90058 0.00005 0.00010 0.00032 0.00041 2.90100 R11 2.86458 0.00035 -0.00008 0.00072 0.00063 2.86521 R12 2.04210 0.00005 0.00001 0.00013 0.00014 2.04224 R13 2.93524 0.00009 -0.00005 -0.00004 -0.00009 2.93515 R14 2.86377 0.00020 -0.00018 0.00061 0.00042 2.86419 R15 2.04054 0.00001 -0.00003 0.00002 -0.00001 2.04052 R16 2.93366 0.00003 -0.00004 -0.00017 -0.00020 2.93346 R17 2.04669 0.00001 -0.00041 0.00020 -0.00021 2.04648 R18 2.04365 -0.00002 0.00004 -0.00003 0.00001 2.04366 R19 2.94537 -0.00006 -0.00012 0.00005 -0.00007 2.94530 R20 2.04742 -0.00006 0.00002 -0.00007 -0.00005 2.04737 R21 2.04331 0.00008 -0.00001 0.00018 0.00017 2.04348 R22 2.61613 0.00001 -0.00004 -0.00007 -0.00011 2.61602 R23 2.24756 -0.00010 -0.00006 -0.00009 -0.00015 2.24741 R24 2.61528 -0.00001 0.00004 0.00012 0.00016 2.61544 R25 2.24770 0.00001 -0.00005 -0.00010 -0.00015 2.24756 A1 2.16825 0.00000 -0.00009 0.00017 0.00008 2.16833 A2 2.00202 0.00005 0.00008 0.00008 0.00015 2.00218 A3 2.11279 -0.00005 0.00002 -0.00021 -0.00020 2.11259 A4 2.16905 -0.00007 0.00010 -0.00039 -0.00029 2.16876 A5 2.00242 -0.00002 -0.00005 -0.00015 -0.00020 2.00222 A6 2.11167 0.00009 -0.00006 0.00053 0.00047 2.11214 A7 1.97307 -0.00001 0.00007 -0.00049 -0.00042 1.97265 A8 1.86368 0.00004 -0.00029 -0.00011 -0.00041 1.86327 A9 1.87357 -0.00008 -0.00037 0.00043 0.00006 1.87363 A10 1.91777 -0.00005 -0.00002 -0.00017 -0.00019 1.91759 A11 1.93730 0.00000 -0.00001 0.00029 0.00028 1.93758 A12 1.89535 0.00010 0.00062 0.00007 0.00069 1.89604 A13 1.91349 0.00000 -0.00012 -0.00003 -0.00015 1.91334 A14 1.91871 -0.00005 -0.00021 -0.00030 -0.00052 1.91819 A15 1.94213 0.00006 0.00043 0.00046 0.00090 1.94303 A16 1.96401 -0.00001 0.00020 -0.00005 0.00015 1.96416 A17 1.89753 0.00001 -0.00032 -0.00022 -0.00054 1.89699 A18 1.82689 0.00000 0.00004 0.00016 0.00019 1.82708 A19 1.96737 0.00000 0.00016 -0.00081 -0.00064 1.96673 A20 1.91439 -0.00003 0.00014 0.00012 0.00026 1.91464 A21 1.82916 -0.00016 0.00005 -0.00054 -0.00050 1.82867 A22 1.91065 0.00002 -0.00026 0.00069 0.00043 1.91107 A23 1.89916 -0.00003 -0.00006 0.00006 -0.00001 1.89915 A24 1.94234 0.00019 -0.00001 0.00043 0.00043 1.94278 A25 1.85849 0.00002 -0.00031 0.00076 0.00045 1.85894 A26 1.97167 0.00004 -0.00007 0.00043 0.00036 1.97203 A27 1.88036 -0.00006 0.00007 -0.00080 -0.00073 1.87963 A28 1.91691 -0.00001 -0.00007 0.00003 -0.00004 1.91687 A29 1.89469 0.00007 0.00038 0.00026 0.00064 1.89533 A30 1.93850 -0.00006 0.00000 -0.00063 -0.00063 1.93787 A31 1.92323 -0.00004 0.00022 -0.00062 -0.00040 1.92283 A32 1.89279 0.00007 0.00007 0.00065 0.00072 1.89352 A33 1.90771 -0.00003 -0.00003 -0.00004 -0.00007 1.90764 A34 1.87315 0.00000 -0.00002 0.00004 0.00002 1.87317 A35 1.94027 0.00007 -0.00026 0.00045 0.00019 1.94047 A36 1.92595 -0.00007 0.00003 -0.00047 -0.00044 1.92550 A37 1.90953 -0.00001 0.00005 -0.00005 -0.00001 1.90953 A38 1.92087 0.00000 -0.00005 0.00038 0.00033 1.92121 A39 1.89629 0.00000 0.00024 -0.00068 -0.00044 1.89586 A40 1.93848 0.00000 -0.00027 0.00046 0.00019 1.93867 A41 1.92601 0.00001 0.00006 -0.00012 -0.00006 1.92596 A42 1.87197 -0.00001 -0.00002 -0.00002 -0.00004 1.87193 A43 1.89888 0.00025 -0.00007 0.00074 0.00066 1.89954 A44 2.25409 -0.00001 -0.00020 -0.00009 -0.00028 2.25381 A45 2.13007 -0.00025 0.00028 -0.00069 -0.00040 2.12967 A46 1.90026 0.00009 -0.00012 0.00016 0.00003 1.90029 A47 2.25239 0.00017 0.00007 0.00054 0.00061 2.25300 A48 2.13028 -0.00026 0.00005 -0.00062 -0.00056 2.12972 A49 1.96935 -0.00018 0.00015 -0.00041 -0.00026 1.96908 D1 0.00013 0.00000 -0.00016 -0.00080 -0.00096 -0.00083 D2 -3.13229 0.00001 0.00050 0.00079 0.00129 -3.13099 D3 3.12476 0.00004 0.00046 0.00133 0.00178 3.12655 D4 -0.00765 0.00004 0.00112 0.00291 0.00403 -0.00362 D5 3.12782 -0.00003 -0.00060 -0.00181 -0.00242 3.12540 D6 1.01684 0.00001 -0.00043 -0.00123 -0.00166 1.01518 D7 -1.01306 -0.00009 -0.00082 -0.00146 -0.00229 -1.01534 D8 -0.03014 0.00000 -0.00001 0.00024 0.00023 -0.02991 D9 -2.14112 0.00004 0.00017 0.00083 0.00099 -2.14013 D10 2.11217 -0.00005 -0.00023 0.00059 0.00036 2.11253 D11 -1.01459 -0.00003 -0.00097 -0.00116 -0.00212 -1.01671 D12 -3.12017 -0.00005 -0.00064 -0.00195 -0.00259 -3.12276 D13 1.01527 0.00004 -0.00065 -0.00087 -0.00151 1.01376 D14 2.13585 -0.00002 -0.00033 0.00038 0.00005 2.13590 D15 0.03027 -0.00005 0.00000 -0.00042 -0.00042 0.02985 D16 -2.11747 0.00004 -0.00001 0.00067 0.00066 -2.11681 D17 1.22011 -0.00003 -0.00052 -0.00340 -0.00392 1.21619 D18 -0.94763 0.00002 -0.00055 -0.00312 -0.00367 -0.95130 D19 -2.96333 0.00002 -0.00072 -0.00340 -0.00412 -2.96745 D20 -0.92573 -0.00001 -0.00042 -0.00263 -0.00305 -0.92879 D21 -3.09348 0.00003 -0.00044 -0.00235 -0.00279 -3.09628 D22 1.17400 0.00003 -0.00062 -0.00263 -0.00324 1.17076 D23 -3.04774 -0.00005 -0.00079 -0.00293 -0.00372 -3.05146 D24 1.06770 -0.00001 -0.00081 -0.00264 -0.00346 1.06424 D25 -0.94800 -0.00001 -0.00099 -0.00293 -0.00391 -0.95191 D26 3.11054 0.00005 -0.00028 -0.00330 -0.00359 3.10695 D27 -1.12706 0.00007 -0.00014 -0.00322 -0.00337 -1.13042 D28 0.97342 0.00001 -0.00009 -0.00343 -0.00352 0.96991 D29 -1.00838 -0.00001 -0.00044 -0.00344 -0.00388 -1.01226 D30 1.03722 0.00001 -0.00030 -0.00336 -0.00366 1.03355 D31 3.13770 -0.00005 -0.00024 -0.00357 -0.00381 3.13388 D32 1.10163 0.00000 -0.00007 -0.00343 -0.00349 1.09814 D33 -3.13597 0.00001 0.00007 -0.00335 -0.00327 -3.13924 D34 -1.03548 -0.00004 0.00013 -0.00356 -0.00342 -1.03890 D35 2.11300 0.00003 0.00063 0.00516 0.00579 2.11879 D36 -0.02071 0.00002 0.00075 0.00475 0.00550 -0.01521 D37 -2.10748 -0.00010 0.00067 0.00447 0.00514 -2.10234 D38 -0.02515 0.00007 0.00080 0.00545 0.00625 -0.01891 D39 -2.15887 0.00006 0.00092 0.00503 0.00596 -2.15291 D40 2.03754 -0.00006 0.00084 0.00476 0.00560 2.04314 D41 -2.08275 0.00007 0.00105 0.00564 0.00669 -2.07606 D42 2.06672 0.00006 0.00118 0.00522 0.00641 2.07313 D43 -0.02005 -0.00006 0.00109 0.00495 0.00604 -0.01401 D44 2.08800 0.00003 -0.00115 -0.00296 -0.00412 2.08388 D45 -1.02974 -0.00012 -0.00131 -0.00670 -0.00802 -1.03775 D46 -2.08605 0.00008 -0.00124 -0.00286 -0.00409 -2.09014 D47 1.07940 -0.00008 -0.00140 -0.00660 -0.00799 1.07141 D48 0.01637 0.00007 -0.00115 -0.00294 -0.00408 0.01229 D49 -3.10137 -0.00009 -0.00130 -0.00667 -0.00798 -3.10935 D50 0.97713 -0.00002 -0.00012 -0.00325 -0.00337 0.97376 D51 3.11755 0.00004 -0.00044 -0.00224 -0.00268 3.11486 D52 -1.04311 0.00001 -0.00023 -0.00284 -0.00307 -1.04619 D53 -1.19002 -0.00002 -0.00025 -0.00278 -0.00302 -1.19304 D54 0.95040 0.00004 -0.00056 -0.00177 -0.00233 0.94806 D55 3.07292 0.00001 -0.00036 -0.00237 -0.00272 3.07020 D56 2.99313 -0.00011 0.00001 -0.00358 -0.00357 2.98956 D57 -1.14964 -0.00006 -0.00030 -0.00257 -0.00288 -1.15252 D58 0.97289 -0.00009 -0.00010 -0.00317 -0.00327 0.96962 D59 0.01779 0.00005 -0.00072 -0.00548 -0.00620 0.01158 D60 3.14117 -0.00008 -0.00004 -0.00749 -0.00752 3.13365 D61 2.12623 -0.00005 -0.00054 -0.00670 -0.00724 2.11899 D62 -1.03357 -0.00018 0.00015 -0.00871 -0.00856 -1.04213 D63 -2.05016 0.00007 -0.00091 -0.00554 -0.00644 -2.05660 D64 1.07323 -0.00005 -0.00022 -0.00754 -0.00776 1.06547 D65 -0.94059 -0.00006 -0.00023 -0.00392 -0.00416 -0.94474 D66 -3.07513 -0.00006 0.00010 -0.00471 -0.00461 -3.07973 D67 1.16318 -0.00005 0.00002 -0.00451 -0.00449 1.15869 D68 1.06544 -0.00003 -0.00036 -0.00332 -0.00368 1.06176 D69 -1.06910 -0.00003 -0.00003 -0.00411 -0.00413 -1.07323 D70 -3.11398 -0.00002 -0.00011 -0.00391 -0.00402 -3.11800 D71 -3.10849 -0.00004 -0.00019 -0.00351 -0.00371 -3.11220 D72 1.04015 -0.00003 0.00014 -0.00430 -0.00416 1.03600 D73 -1.00473 -0.00002 0.00006 -0.00410 -0.00404 -1.00877 D74 -0.02285 0.00002 0.00028 0.00532 0.00560 -0.01725 D75 2.10112 0.00002 0.00007 0.00607 0.00614 2.10726 D76 -2.10839 0.00002 -0.00009 0.00626 0.00617 -2.10222 D77 -2.14972 0.00005 0.00019 0.00584 0.00603 -2.14369 D78 -0.02575 0.00005 -0.00002 0.00659 0.00657 -0.01919 D79 2.04792 0.00004 -0.00018 0.00678 0.00660 2.05452 D80 2.05722 0.00006 0.00036 0.00581 0.00617 2.06339 D81 -2.10200 0.00005 0.00015 0.00656 0.00671 -2.09529 D82 -0.02832 0.00005 -0.00001 0.00675 0.00674 -0.02158 D83 -0.00805 0.00000 0.00000 0.00390 0.00390 -0.00414 D84 -3.13298 0.00011 -0.00062 0.00573 0.00511 -3.12787 D85 -0.00559 -0.00004 0.00074 -0.00054 0.00020 -0.00539 D86 3.11415 0.00011 0.00089 0.00290 0.00379 3.11794 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.027331 0.001800 NO RMS Displacement 0.004782 0.001200 NO Predicted change in Energy=-6.413866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085677 -1.139293 0.720292 2 6 0 -1.399218 -1.335846 -0.546204 3 1 0 -1.054229 -1.913066 1.460490 4 1 0 -1.653559 -2.289105 -0.963597 5 6 0 -0.742307 0.295005 1.073280 6 1 0 -0.505788 0.427679 2.118393 7 6 0 -1.978793 1.156721 0.698379 8 1 0 -2.792738 0.937732 1.375310 9 6 0 -2.355266 0.919256 -0.770817 10 1 0 -3.365666 0.554301 -0.888426 11 6 0 -1.362014 -0.089811 -1.409344 12 1 0 -1.640890 -0.278948 -2.435220 13 6 0 0.449653 0.720326 0.174422 14 1 0 0.711083 1.753776 0.365253 15 1 0 1.308531 0.117336 0.435725 16 6 0 0.070191 0.502442 -1.321479 17 1 0 0.123115 1.431576 -1.876198 18 1 0 0.758970 -0.188894 -1.787297 19 6 0 -2.249449 2.283648 -1.422334 20 6 0 -1.664075 2.637657 0.779963 21 8 0 -1.847280 3.203913 -0.469569 22 8 0 -2.440959 2.591437 -2.555019 23 8 0 -1.296189 3.275788 1.713780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319452 0.000000 3 H 1.071264 2.116369 0.000000 4 H 2.116610 1.071265 2.525232 0.000000 5 C 1.516481 2.390384 2.263361 3.414216 0.000000 6 H 2.178614 3.317878 2.492531 4.265789 1.079724 7 C 2.463700 2.845660 3.295333 3.839486 1.553062 8 H 2.767154 3.286833 3.340168 4.144960 2.169928 9 C 2.841283 2.459668 3.833207 3.289854 2.528244 10 H 3.264136 2.748943 4.116800 3.319927 3.285961 11 C 2.390214 1.516245 3.413933 2.262871 2.587574 12 H 3.317485 2.178031 4.265098 2.491298 3.666939 13 C 2.472529 2.857529 3.293992 3.843861 1.552293 14 H 3.424070 3.850960 4.214452 4.868497 2.177535 15 H 2.718884 3.226117 3.279530 4.064854 2.154990 16 C 2.863591 2.477805 3.852057 3.300322 2.537332 17 H 3.848677 3.427099 4.868907 4.222900 3.277220 18 H 3.254840 2.741092 4.099827 3.302978 3.266634 19 C 4.202588 3.819848 5.229879 4.634177 3.529061 20 C 3.821447 4.197331 4.641563 5.226193 2.534504 21 O 4.567193 4.562461 5.526077 5.518591 3.473197 22 O 5.146144 4.532562 6.191759 5.193488 4.617745 23 O 4.530373 5.136664 5.200664 6.185798 3.098725 6 7 8 9 10 6 H 0.000000 7 C 2.172023 0.000000 8 H 2.458143 1.081064 0.000000 9 C 3.465509 1.535141 2.190339 0.000000 10 H 4.151614 2.191866 2.366382 1.080709 0.000000 11 C 3.666857 2.525223 3.295014 1.553217 2.168146 12 H 4.745858 3.463345 4.162595 2.171695 2.462057 13 C 2.185756 2.522364 3.464462 2.966584 3.964073 14 H 2.512531 2.775406 3.736698 3.374845 4.430614 15 H 2.493881 3.457717 4.286757 3.939826 4.877749 16 C 3.488561 2.950634 3.957084 2.521865 3.463429 17 H 4.166544 3.334968 4.395269 2.761650 3.730536 18 H 4.151408 3.935049 4.887331 3.458279 4.286366 19 C 4.361390 2.416742 3.151740 1.515664 2.126415 20 C 2.831435 1.516204 2.125573 2.415691 3.165328 21 O 4.025497 2.360592 3.071326 2.359759 3.082432 22 O 5.501592 3.585610 4.278548 2.446816 2.789720 23 O 2.983316 2.446923 2.796556 3.584426 4.296592 11 12 13 14 15 11 C 0.000000 12 H 1.079799 0.000000 13 C 2.539050 3.489864 0.000000 14 H 3.293286 4.184064 1.082950 0.000000 15 H 3.252537 4.135027 1.081456 1.743515 0.000000 16 C 1.552319 2.186044 1.558584 2.195824 2.183931 17 H 2.176736 2.519943 2.194892 2.339577 2.911602 18 H 2.156673 2.487417 2.184194 2.899954 2.310329 19 C 2.533973 2.821911 3.504106 3.498712 4.561197 20 C 3.510468 4.341027 2.917307 2.567997 3.912404 21 O 3.459376 4.004585 3.443665 3.056967 4.506180 22 O 3.108984 2.982209 4.393921 4.377788 5.396702 23 O 4.591894 5.474410 3.456584 2.857305 4.288801 16 17 18 19 20 16 C 0.000000 17 H 1.083423 0.000000 18 H 1.081364 1.743026 0.000000 19 C 2.926363 2.561461 3.911170 0.000000 20 C 3.461630 3.421092 4.522318 2.306100 0.000000 21 O 3.420584 3.000374 4.476616 1.384337 1.384030 22 O 3.491618 2.894918 4.308037 1.189279 3.424586 23 O 4.332579 4.278258 5.337157 3.424654 1.189356 21 22 23 21 O 0.000000 22 O 2.253150 0.000000 23 O 2.252971 4.472301 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343682 0.619869 -0.660844 2 6 0 -2.325638 -0.699194 -0.634394 3 1 0 -3.151105 1.203813 -1.054143 4 1 0 -3.116651 -1.320661 -1.002747 5 6 0 -1.117842 1.282891 -0.062986 6 1 0 -1.153982 2.360844 -0.113140 7 6 0 0.108131 0.758230 -0.859053 8 1 0 0.089666 1.161718 -1.861827 9 6 0 0.123973 -0.776742 -0.842620 10 1 0 0.095257 -1.204502 -1.834653 11 6 0 -1.080472 -1.303981 -0.015691 12 1 0 -1.086671 -2.383721 -0.025174 13 6 0 -0.999506 0.797650 1.406759 14 1 0 -0.115050 1.218375 1.868829 15 1 0 -1.855363 1.162193 1.958271 16 6 0 -0.961878 -0.760252 1.433443 17 1 0 -0.048713 -1.120145 1.892150 18 1 0 -1.787147 -1.146412 2.015816 19 6 0 1.442316 -1.142723 -0.190494 20 6 0 1.410318 1.163147 -0.196313 21 8 0 2.110926 0.020762 0.149584 22 8 0 1.890174 -2.219086 0.044558 23 8 0 1.823331 2.252714 0.042079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2783691 0.9303351 0.6867245 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4807638089 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002169 0.000212 0.002731 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718726948 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178409 -0.000015494 0.000032896 2 6 0.000269313 -0.000083123 -0.000029006 3 1 0.000033957 -0.000000904 0.000009314 4 1 -0.000025277 -0.000009789 0.000040293 5 6 -0.000016734 -0.000057876 -0.000111330 6 1 -0.000006916 -0.000004272 0.000008115 7 6 0.000013880 0.000005902 0.000090470 8 1 0.000026453 -0.000075800 -0.000022764 9 6 0.000226112 -0.000266493 -0.000185931 10 1 -0.000079565 0.000120811 0.000073065 11 6 -0.000260129 0.000019858 0.000038069 12 1 0.000024272 0.000034811 -0.000026568 13 6 -0.000084910 -0.000067853 -0.000008123 14 1 -0.000004402 0.000142149 0.000048631 15 1 0.000004382 0.000054408 -0.000020062 16 6 0.000062867 0.000120300 -0.000011180 17 1 0.000026820 -0.000093636 -0.000043588 18 1 -0.000014372 -0.000076961 0.000039316 19 6 -0.000197088 0.000057645 0.000294606 20 6 -0.000026576 -0.000060466 -0.000083113 21 8 0.000053085 0.000109356 -0.000060024 22 8 0.000104485 0.000048914 -0.000139688 23 8 0.000048754 0.000098513 0.000066603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294606 RMS 0.000099780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143158 RMS 0.000038951 Search for a local minimum. Step number 13 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 6 8 7 9 10 11 12 13 DE= -8.53D-06 DEPred=-6.41D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 1.2926D+00 1.2803D-01 Trust test= 1.33D+00 RLast= 4.27D-02 DXMaxT set to 7.69D-01 ITU= 1 1 1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00568 0.00648 0.00947 0.01630 Eigenvalues --- 0.02091 0.02152 0.02464 0.02894 0.03420 Eigenvalues --- 0.04027 0.04478 0.04649 0.04785 0.04982 Eigenvalues --- 0.05066 0.05190 0.05309 0.05546 0.05754 Eigenvalues --- 0.05951 0.06455 0.07715 0.07790 0.07970 Eigenvalues --- 0.08715 0.08745 0.09163 0.09849 0.11311 Eigenvalues --- 0.12856 0.15957 0.16045 0.16224 0.19253 Eigenvalues --- 0.23123 0.24043 0.24254 0.24867 0.25644 Eigenvalues --- 0.25947 0.26506 0.27650 0.28129 0.28780 Eigenvalues --- 0.29505 0.31223 0.33853 0.36428 0.36976 Eigenvalues --- 0.37155 0.37220 0.37228 0.37230 0.37232 Eigenvalues --- 0.37236 0.37253 0.37272 0.37619 0.39114 Eigenvalues --- 0.50441 0.80385 1.03711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-8.79843086D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81592 -0.71431 -0.25090 0.14929 Iteration 1 RMS(Cart)= 0.00733924 RMS(Int)= 0.00002356 Iteration 2 RMS(Cart)= 0.00003040 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49340 -0.00001 -0.00014 0.00010 -0.00003 2.49337 R2 2.02439 0.00001 0.00001 -0.00001 0.00000 2.02440 R3 2.86573 0.00002 0.00006 0.00013 0.00019 2.86593 R4 2.02440 0.00000 -0.00001 0.00001 0.00000 2.02440 R5 2.86529 0.00009 0.00010 -0.00011 -0.00001 2.86528 R6 2.04038 0.00001 0.00000 0.00006 0.00006 2.04045 R7 2.93486 -0.00009 -0.00020 -0.00038 -0.00058 2.93429 R8 2.93341 -0.00003 0.00010 0.00021 0.00031 2.93372 R9 2.04291 -0.00002 0.00000 -0.00005 -0.00005 2.04286 R10 2.90100 0.00001 0.00022 0.00026 0.00045 2.90145 R11 2.86521 0.00010 0.00057 -0.00024 0.00032 2.86553 R12 2.04224 0.00003 0.00011 0.00007 0.00018 2.04243 R13 2.93515 -0.00002 -0.00007 -0.00008 -0.00015 2.93500 R14 2.86419 0.00010 0.00049 -0.00007 0.00041 2.86460 R15 2.04052 0.00001 0.00001 0.00001 0.00002 2.04054 R16 2.93346 0.00003 -0.00035 0.00021 -0.00013 2.93332 R17 2.04648 0.00014 0.00003 0.00010 0.00013 2.04661 R18 2.04366 -0.00003 -0.00002 -0.00005 -0.00007 2.04359 R19 2.94530 -0.00001 0.00003 -0.00004 -0.00001 2.94529 R20 2.04737 -0.00006 -0.00003 -0.00017 -0.00020 2.04718 R21 2.04348 0.00002 0.00013 0.00002 0.00015 2.04363 R22 2.61602 0.00000 -0.00008 -0.00007 -0.00014 2.61588 R23 2.24741 0.00013 -0.00001 0.00015 0.00014 2.24755 R24 2.61544 0.00001 0.00018 0.00008 0.00028 2.61572 R25 2.24756 0.00012 -0.00004 0.00009 0.00004 2.24760 A1 2.16833 0.00002 0.00013 -0.00004 0.00009 2.16842 A2 2.00218 0.00000 0.00004 0.00017 0.00020 2.00238 A3 2.11259 -0.00001 -0.00015 -0.00014 -0.00029 2.11230 A4 2.16876 -0.00003 -0.00035 0.00010 -0.00025 2.16852 A5 2.00222 -0.00001 -0.00009 -0.00009 -0.00019 2.00203 A6 2.11214 0.00004 0.00043 -0.00001 0.00043 2.11257 A7 1.97265 -0.00002 -0.00044 0.00008 -0.00036 1.97229 A8 1.86327 0.00005 -0.00057 -0.00071 -0.00128 1.86199 A9 1.87363 0.00003 0.00035 0.00103 0.00137 1.87500 A10 1.91759 -0.00001 -0.00012 -0.00004 -0.00015 1.91744 A11 1.93758 0.00001 0.00034 -0.00016 0.00018 1.93776 A12 1.89604 -0.00005 0.00045 -0.00021 0.00024 1.89628 A13 1.91334 -0.00002 -0.00032 -0.00002 -0.00033 1.91301 A14 1.91819 0.00001 -0.00032 -0.00071 -0.00104 1.91715 A15 1.94303 -0.00002 0.00088 0.00026 0.00116 1.94419 A16 1.96416 -0.00001 0.00002 0.00012 0.00015 1.96431 A17 1.89699 0.00003 -0.00039 0.00012 -0.00027 1.89672 A18 1.82708 0.00000 0.00018 0.00025 0.00041 1.82750 A19 1.96673 -0.00003 -0.00064 -0.00073 -0.00136 1.96537 A20 1.91464 -0.00001 0.00024 0.00082 0.00104 1.91568 A21 1.82867 -0.00005 -0.00045 -0.00005 -0.00052 1.82815 A22 1.91107 0.00005 0.00044 0.00054 0.00098 1.91206 A23 1.89915 -0.00001 0.00010 -0.00086 -0.00077 1.89839 A24 1.94278 0.00006 0.00028 0.00024 0.00054 1.94332 A25 1.85894 0.00005 0.00078 0.00058 0.00136 1.86030 A26 1.97203 0.00001 0.00044 -0.00009 0.00035 1.97238 A27 1.87963 -0.00002 -0.00069 -0.00137 -0.00206 1.87758 A28 1.91687 0.00003 -0.00003 0.00037 0.00034 1.91721 A29 1.89533 -0.00005 0.00004 0.00050 0.00054 1.89587 A30 1.93787 -0.00002 -0.00050 0.00003 -0.00047 1.93740 A31 1.92283 -0.00001 -0.00031 0.00002 -0.00029 1.92254 A32 1.89352 0.00000 0.00033 0.00026 0.00059 1.89411 A33 1.90764 0.00001 0.00006 0.00038 0.00042 1.90806 A34 1.87317 0.00000 -0.00001 -0.00036 -0.00037 1.87280 A35 1.94047 0.00002 0.00021 -0.00040 -0.00019 1.94028 A36 1.92550 -0.00002 -0.00027 0.00010 -0.00016 1.92534 A37 1.90953 -0.00001 -0.00008 -0.00024 -0.00034 1.90918 A38 1.92121 -0.00002 0.00029 0.00013 0.00043 1.92163 A39 1.89586 0.00000 -0.00058 -0.00014 -0.00071 1.89515 A40 1.93867 0.00003 0.00041 0.00049 0.00091 1.93958 A41 1.92596 0.00000 -0.00006 -0.00035 -0.00040 1.92556 A42 1.87193 0.00000 0.00000 0.00010 0.00009 1.87202 A43 1.89954 0.00008 0.00064 -0.00020 0.00042 1.89996 A44 2.25381 0.00001 -0.00017 -0.00016 -0.00032 2.25349 A45 2.12967 -0.00008 -0.00049 0.00036 -0.00012 2.12955 A46 1.90029 0.00003 0.00011 -0.00036 -0.00027 1.90002 A47 2.25300 0.00003 0.00051 0.00004 0.00055 2.25356 A48 2.12972 -0.00007 -0.00055 0.00030 -0.00025 2.12947 A49 1.96908 -0.00006 -0.00036 0.00043 0.00006 1.96914 D1 -0.00083 0.00003 -0.00042 0.00160 0.00118 0.00035 D2 -3.13099 -0.00002 0.00048 0.00118 0.00166 -3.12933 D3 3.12655 0.00000 0.00085 0.00046 0.00131 3.12785 D4 -0.00362 -0.00005 0.00175 0.00004 0.00179 -0.00183 D5 3.12540 0.00001 -0.00106 0.00053 -0.00053 3.12487 D6 1.01518 0.00001 -0.00026 0.00101 0.00074 1.01592 D7 -1.01534 0.00003 -0.00067 0.00110 0.00044 -1.01491 D8 -0.02991 -0.00002 0.00017 -0.00058 -0.00041 -0.03031 D9 -2.14013 -0.00002 0.00097 -0.00010 0.00086 -2.13926 D10 2.11253 0.00000 0.00056 0.00000 0.00056 2.11309 D11 -1.01671 0.00008 -0.00036 0.00104 0.00069 -1.01602 D12 -3.12276 0.00000 -0.00110 0.00025 -0.00085 -3.12361 D13 1.01376 0.00004 -0.00025 0.00125 0.00099 1.01475 D14 2.13590 0.00003 0.00052 0.00064 0.00116 2.13706 D15 0.02985 -0.00004 -0.00022 -0.00015 -0.00038 0.02948 D16 -2.11681 -0.00001 0.00062 0.00084 0.00146 -2.11535 D17 1.21619 -0.00002 -0.00388 -0.00323 -0.00711 1.20908 D18 -0.95130 0.00000 -0.00348 -0.00289 -0.00637 -0.95767 D19 -2.96745 0.00000 -0.00402 -0.00292 -0.00693 -2.97438 D20 -0.92879 -0.00001 -0.00292 -0.00286 -0.00578 -0.93456 D21 -3.09628 0.00000 -0.00251 -0.00252 -0.00504 -3.10131 D22 1.17076 0.00000 -0.00306 -0.00255 -0.00560 1.16516 D23 -3.05146 0.00001 -0.00355 -0.00250 -0.00606 -3.05752 D24 1.06424 0.00003 -0.00315 -0.00217 -0.00532 1.05892 D25 -0.95191 0.00003 -0.00369 -0.00220 -0.00588 -0.95779 D26 3.10695 0.00002 -0.00262 -0.00475 -0.00738 3.09957 D27 -1.13042 0.00001 -0.00262 -0.00503 -0.00765 -1.13807 D28 0.96991 -0.00001 -0.00272 -0.00452 -0.00724 0.96267 D29 -1.01226 0.00001 -0.00272 -0.00407 -0.00679 -1.01905 D30 1.03355 0.00000 -0.00272 -0.00434 -0.00706 1.02649 D31 3.13388 -0.00002 -0.00282 -0.00384 -0.00665 3.12724 D32 1.09814 -0.00003 -0.00236 -0.00435 -0.00671 1.09143 D33 -3.13924 -0.00004 -0.00236 -0.00463 -0.00698 3.13697 D34 -1.03890 -0.00006 -0.00246 -0.00412 -0.00657 -1.04547 D35 2.11879 0.00004 0.00517 0.00465 0.00982 2.12861 D36 -0.01521 0.00001 0.00487 0.00386 0.00874 -0.00647 D37 -2.10234 -0.00002 0.00467 0.00320 0.00786 -2.09448 D38 -0.01891 0.00007 0.00579 0.00510 0.01089 -0.00802 D39 -2.15291 0.00003 0.00550 0.00431 0.00981 -2.14310 D40 2.04314 0.00000 0.00530 0.00364 0.00894 2.05208 D41 -2.07606 0.00003 0.00614 0.00474 0.01088 -2.06517 D42 2.07313 0.00000 0.00585 0.00395 0.00981 2.08293 D43 -0.01401 -0.00003 0.00565 0.00329 0.00893 -0.00508 D44 2.08388 0.00002 -0.00392 -0.00334 -0.00728 2.07660 D45 -1.03775 0.00002 -0.00725 -0.00185 -0.00911 -1.04686 D46 -2.09014 0.00001 -0.00403 -0.00311 -0.00714 -2.09729 D47 1.07141 0.00001 -0.00735 -0.00163 -0.00898 1.06243 D48 0.01229 0.00001 -0.00410 -0.00277 -0.00688 0.00541 D49 -3.10935 0.00001 -0.00742 -0.00129 -0.00871 -3.11806 D50 0.97376 -0.00005 -0.00342 -0.00294 -0.00635 0.96740 D51 3.11486 0.00001 -0.00243 -0.00247 -0.00489 3.10997 D52 -1.04619 -0.00002 -0.00304 -0.00189 -0.00493 -1.05111 D53 -1.19304 -0.00004 -0.00307 -0.00294 -0.00601 -1.19905 D54 0.94806 0.00003 -0.00208 -0.00247 -0.00454 0.94352 D55 3.07020 -0.00001 -0.00269 -0.00189 -0.00458 3.06562 D56 2.98956 -0.00009 -0.00366 -0.00237 -0.00604 2.98351 D57 -1.15252 -0.00002 -0.00267 -0.00190 -0.00458 -1.15710 D58 0.96962 -0.00006 -0.00329 -0.00132 -0.00462 0.96500 D59 0.01158 0.00004 -0.00551 -0.00283 -0.00835 0.00324 D60 3.13365 -0.00004 -0.00686 -0.00281 -0.00967 3.12398 D61 2.11899 -0.00003 -0.00646 -0.00415 -0.01062 2.10837 D62 -1.04213 -0.00011 -0.00781 -0.00413 -0.01194 -1.05407 D63 -2.05660 0.00005 -0.00567 -0.00390 -0.00956 -2.06615 D64 1.06547 -0.00003 -0.00702 -0.00387 -0.01088 1.05459 D65 -0.94474 -0.00003 -0.00309 -0.00463 -0.00772 -0.95246 D66 -3.07973 -0.00005 -0.00374 -0.00517 -0.00891 -3.08864 D67 1.15869 -0.00004 -0.00357 -0.00528 -0.00884 1.14984 D68 1.06176 -0.00001 -0.00251 -0.00440 -0.00692 1.05484 D69 -1.07323 -0.00003 -0.00316 -0.00494 -0.00811 -1.08134 D70 -3.11800 -0.00002 -0.00299 -0.00505 -0.00805 -3.12604 D71 -3.11220 -0.00002 -0.00284 -0.00360 -0.00645 -3.11865 D72 1.03600 -0.00004 -0.00349 -0.00415 -0.00764 1.02836 D73 -1.00877 -0.00002 -0.00331 -0.00426 -0.00757 -1.01634 D74 -0.01725 0.00004 0.00409 0.00590 0.00999 -0.00726 D75 2.10726 0.00002 0.00467 0.00622 0.01089 2.11814 D76 -2.10222 0.00004 0.00489 0.00643 0.01132 -2.09090 D77 -2.14369 0.00003 0.00431 0.00588 0.01019 -2.13351 D78 -0.01919 0.00002 0.00489 0.00620 0.01109 -0.00810 D79 2.05452 0.00003 0.00511 0.00641 0.01152 2.06604 D80 2.06339 0.00003 0.00436 0.00652 0.01088 2.07427 D81 -2.09529 0.00002 0.00494 0.00684 0.01178 -2.08351 D82 -0.02158 0.00003 0.00516 0.00705 0.01221 -0.00937 D83 -0.00414 -0.00004 0.00314 0.00117 0.00432 0.00017 D84 -3.12787 0.00003 0.00437 0.00115 0.00553 -3.12234 D85 -0.00539 0.00002 0.00069 0.00107 0.00176 -0.00363 D86 3.11794 0.00002 0.00375 -0.00029 0.00345 3.12139 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.038927 0.001800 NO RMS Displacement 0.007340 0.001200 NO Predicted change in Energy=-4.803235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083696 -1.138417 0.720313 2 6 0 -1.400763 -1.336318 -0.545075 3 1 0 -1.049686 -1.911414 1.461210 4 1 0 -1.656769 -2.290041 -0.960384 5 6 0 -0.740167 0.296436 1.071325 6 1 0 -0.501307 0.429715 2.115862 7 6 0 -1.979354 1.155181 0.699802 8 1 0 -2.792634 0.929836 1.375401 9 6 0 -2.353632 0.921306 -0.770781 10 1 0 -3.366057 0.562169 -0.889778 11 6 0 -1.364417 -0.091322 -1.409743 12 1 0 -1.645305 -0.281124 -2.434956 13 6 0 0.448671 0.724017 0.169127 14 1 0 0.703891 1.760102 0.354395 15 1 0 1.311711 0.128069 0.432711 16 6 0 0.069858 0.496236 -1.325458 17 1 0 0.127354 1.420207 -1.888089 18 1 0 0.755982 -0.202261 -1.784650 19 6 0 -2.241068 2.286778 -1.419408 20 6 0 -1.671647 2.637401 0.787717 21 8 0 -1.847972 3.205953 -0.461925 22 8 0 -2.420360 2.595660 -2.553870 23 8 0 -1.315191 3.275461 1.726034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319433 0.000000 3 H 1.071265 2.116406 0.000000 4 H 2.116458 1.071265 2.525080 0.000000 5 C 1.516583 2.390611 2.263275 3.414361 0.000000 6 H 2.178479 3.317903 2.492022 4.265613 1.079757 7 C 2.462361 2.844654 3.293635 3.837946 1.552758 8 H 2.761754 3.280395 3.334357 4.136869 2.169396 9 C 2.842282 2.460848 3.834889 3.291552 2.527269 10 H 3.270101 2.754170 4.124480 3.325921 3.288135 11 C 2.390053 1.516241 3.413820 2.263130 2.587613 12 H 3.317542 2.178276 4.265293 2.492035 3.666995 13 C 2.473988 2.859278 3.295459 3.846195 1.552457 14 H 3.425022 3.850511 4.216646 4.868780 2.177524 15 H 2.724826 3.233885 3.285346 4.074291 2.155546 16 C 2.861461 2.475879 3.849114 3.298160 2.537840 17 H 3.849281 3.425968 4.868566 4.220150 3.282314 18 H 3.245866 2.733894 4.088673 3.295392 3.262476 19 C 4.201177 3.820654 5.228975 4.636742 3.523906 20 C 3.821915 4.200019 4.640275 5.228361 2.535391 21 O 4.566767 4.564991 5.524777 5.521863 3.470357 22 O 5.142984 4.531587 6.189777 5.195415 4.609936 23 O 4.532922 5.141377 5.200413 6.189372 3.103850 6 7 8 9 10 6 H 0.000000 7 C 2.171670 0.000000 8 H 2.459386 1.081036 0.000000 9 C 3.464892 1.535382 2.190638 0.000000 10 H 4.154299 2.191203 2.365381 1.080807 0.000000 11 C 3.666923 2.526281 3.292354 1.553137 2.168865 12 H 4.745942 3.464285 4.159520 2.171876 2.461647 13 C 2.186058 2.522464 3.464609 2.962305 3.962275 14 H 2.514995 2.772191 3.735971 3.364231 4.421254 15 H 2.492193 3.457949 4.286857 3.938574 4.880465 16 C 3.489031 2.955530 3.959357 2.522233 3.464055 17 H 4.172279 3.347482 4.406491 2.766328 3.733199 18 H 4.146584 3.936650 4.884694 3.458328 4.286765 19 C 4.355868 2.416621 3.155388 1.515883 2.126120 20 C 2.829761 1.516374 2.125503 2.416403 3.160950 21 O 4.020695 2.360622 3.073900 2.360233 3.078512 22 O 5.493676 3.585505 4.284009 2.446900 2.792603 23 O 2.985405 2.447417 2.794232 3.585316 4.290743 11 12 13 14 15 11 C 0.000000 12 H 1.079808 0.000000 13 C 2.538679 3.489454 0.000000 14 H 3.289050 4.179211 1.083021 0.000000 15 H 3.256445 4.139432 1.081420 1.743304 0.000000 16 C 1.552248 2.185648 1.558579 2.195738 2.183782 17 H 2.176904 2.517123 2.195464 2.340227 2.908339 18 H 2.156143 2.489035 2.183958 2.903290 2.309684 19 C 2.534555 2.824959 3.492901 3.478010 4.551111 20 C 3.516980 4.347885 2.922232 2.569164 3.914486 21 O 3.464709 4.011688 3.439883 3.044482 4.500816 22 O 3.105464 2.981733 4.375967 4.349380 5.379314 23 O 4.601168 5.483804 3.470595 2.873047 4.298764 16 17 18 19 20 16 C 0.000000 17 H 1.083320 0.000000 18 H 1.081443 1.743065 0.000000 19 C 2.924936 2.565157 3.912931 0.000000 20 C 3.476052 3.446433 4.535872 2.306204 0.000000 21 O 3.430209 3.020719 4.488441 1.384262 1.384177 22 O 3.481058 2.883712 4.302232 1.189352 3.424692 23 O 4.353626 4.311008 5.358097 3.424697 1.189378 21 22 23 21 O 0.000000 22 O 2.253070 0.000000 23 O 2.252965 4.472260 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337837 0.645591 -0.653910 2 6 0 -2.331711 -0.673789 -0.643734 3 1 0 -3.139953 1.241696 -1.039757 4 1 0 -3.128042 -1.283283 -1.020541 5 6 0 -1.105933 1.290404 -0.048391 6 1 0 -1.132649 2.369176 -0.085980 7 6 0 0.113580 0.764555 -0.852958 8 1 0 0.093119 1.175458 -1.852647 9 6 0 0.118765 -0.770809 -0.847520 10 1 0 0.093119 -1.189905 -1.843433 11 6 0 -1.092887 -1.297116 -0.030736 12 1 0 -1.108653 -2.376588 -0.052558 13 6 0 -0.989386 0.786787 1.415476 14 1 0 -0.096722 1.188931 1.878474 15 1 0 -1.837075 1.157976 1.975040 16 6 0 -0.975178 -0.771697 1.425132 17 1 0 -0.071159 -1.151145 1.885948 18 1 0 -1.810670 -1.151451 1.997200 19 6 0 1.432212 -1.149877 -0.192490 20 6 0 1.421737 1.156303 -0.193680 21 8 0 2.112173 0.006553 0.148839 22 8 0 1.867926 -2.230818 0.044739 23 8 0 1.847217 2.241394 0.043311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2782829 0.9298294 0.6864372 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.3813586864 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003292 0.000185 0.004067 Ang= -0.60 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718733087 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015092 -0.000027036 0.000072283 2 6 0.000057034 -0.000049834 0.000063936 3 1 -0.000009084 -0.000004748 0.000006183 4 1 0.000004327 -0.000000449 0.000000132 5 6 0.000026340 -0.000116701 -0.000054146 6 1 0.000023585 0.000005286 -0.000001014 7 6 -0.000057723 0.000116905 -0.000010877 8 1 0.000050922 -0.000062344 -0.000027378 9 6 0.000174438 -0.000097578 -0.000012880 10 1 -0.000041908 0.000027259 0.000014601 11 6 -0.000175534 0.000027535 -0.000039014 12 1 -0.000016295 0.000016039 0.000010387 13 6 -0.000149493 -0.000069151 0.000009990 14 1 -0.000012949 0.000152368 0.000043636 15 1 -0.000001662 0.000019878 0.000014467 16 6 0.000083897 0.000135679 -0.000051289 17 1 -0.000004992 -0.000017856 -0.000007480 18 1 -0.000047938 -0.000030326 0.000030093 19 6 0.000090986 0.000023767 0.000108275 20 6 -0.000188083 -0.000054368 -0.000076604 21 8 0.000053247 0.000015862 -0.000040113 22 8 0.000000593 0.000032351 -0.000038740 23 8 0.000125199 -0.000042539 -0.000014447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188083 RMS 0.000067063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150179 RMS 0.000040916 Search for a local minimum. Step number 14 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 6 8 7 9 10 11 12 13 14 DE= -6.14D-06 DEPred=-4.80D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 1.2926D+00 2.0411D-01 Trust test= 1.28D+00 RLast= 6.80D-02 DXMaxT set to 7.69D-01 ITU= 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00538 0.00647 0.00947 0.01638 Eigenvalues --- 0.02096 0.02251 0.02623 0.02903 0.03408 Eigenvalues --- 0.04007 0.04458 0.04619 0.04861 0.04968 Eigenvalues --- 0.05023 0.05164 0.05223 0.05572 0.05630 Eigenvalues --- 0.05939 0.06402 0.07720 0.07803 0.07979 Eigenvalues --- 0.08710 0.08773 0.09298 0.09892 0.11254 Eigenvalues --- 0.12716 0.15966 0.16059 0.16230 0.19324 Eigenvalues --- 0.23000 0.23980 0.24272 0.24927 0.25649 Eigenvalues --- 0.25932 0.27347 0.27751 0.28537 0.28844 Eigenvalues --- 0.29322 0.31216 0.34691 0.36438 0.36986 Eigenvalues --- 0.37163 0.37222 0.37227 0.37230 0.37230 Eigenvalues --- 0.37237 0.37259 0.37303 0.37784 0.39389 Eigenvalues --- 0.50532 0.80415 1.02898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.35087510D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29953 -0.24232 -0.09083 -0.03822 0.07184 Iteration 1 RMS(Cart)= 0.00439262 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49337 0.00004 -0.00003 -0.00002 -0.00005 2.49332 R2 2.02440 0.00001 0.00001 0.00000 0.00001 2.02441 R3 2.86593 0.00001 0.00000 -0.00018 -0.00018 2.86575 R4 2.02440 0.00000 0.00000 0.00000 0.00000 2.02439 R5 2.86528 0.00012 0.00011 0.00012 0.00023 2.86551 R6 2.04045 0.00000 0.00002 0.00002 0.00004 2.04048 R7 2.93429 -0.00005 -0.00036 0.00040 0.00004 2.93432 R8 2.93372 -0.00011 0.00002 -0.00003 -0.00001 2.93371 R9 2.04286 -0.00004 -0.00002 -0.00014 -0.00016 2.04270 R10 2.90145 -0.00010 0.00012 -0.00006 0.00005 2.90150 R11 2.86553 -0.00008 0.00018 -0.00022 -0.00005 2.86549 R12 2.04243 0.00003 0.00005 0.00010 0.00015 2.04258 R13 2.93500 -0.00014 -0.00002 -0.00055 -0.00057 2.93444 R14 2.86460 0.00004 0.00024 0.00017 0.00041 2.86501 R15 2.04054 -0.00001 0.00002 -0.00006 -0.00003 2.04051 R16 2.93332 0.00003 0.00002 0.00012 0.00014 2.93346 R17 2.04661 0.00015 0.00026 -0.00007 0.00019 2.04680 R18 2.04359 -0.00001 -0.00004 0.00001 -0.00003 2.04356 R19 2.94529 -0.00001 0.00005 0.00004 0.00010 2.94538 R20 2.04718 -0.00001 -0.00008 0.00000 -0.00008 2.04709 R21 2.04363 -0.00002 0.00006 -0.00008 -0.00002 2.04361 R22 2.61588 -0.00004 -0.00002 -0.00022 -0.00024 2.61563 R23 2.24755 0.00005 0.00005 -0.00002 0.00003 2.24758 R24 2.61572 -0.00001 0.00005 -0.00013 -0.00007 2.61564 R25 2.24760 0.00000 0.00002 -0.00003 -0.00001 2.24759 A1 2.16842 0.00002 0.00007 0.00006 0.00013 2.16855 A2 2.00238 -0.00004 0.00004 -0.00021 -0.00017 2.00220 A3 2.11230 0.00002 -0.00011 0.00017 0.00006 2.11236 A4 2.16852 0.00000 -0.00013 -0.00006 -0.00019 2.16833 A5 2.00203 0.00000 -0.00005 0.00017 0.00011 2.00215 A6 2.11257 0.00000 0.00018 -0.00012 0.00006 2.11264 A7 1.97229 -0.00003 -0.00016 0.00009 -0.00007 1.97221 A8 1.86199 0.00005 -0.00015 -0.00009 -0.00024 1.86175 A9 1.87500 0.00008 0.00059 0.00033 0.00092 1.87592 A10 1.91744 0.00003 -0.00005 -0.00001 -0.00006 1.91738 A11 1.93776 -0.00001 0.00005 -0.00018 -0.00013 1.93763 A12 1.89628 -0.00013 -0.00029 -0.00013 -0.00042 1.89586 A13 1.91301 -0.00002 0.00002 -0.00019 -0.00017 1.91284 A14 1.91715 0.00003 -0.00022 -0.00032 -0.00055 1.91660 A15 1.94419 -0.00006 0.00007 -0.00047 -0.00040 1.94379 A16 1.96431 -0.00001 -0.00006 0.00040 0.00034 1.96465 A17 1.89672 0.00006 0.00009 0.00061 0.00070 1.89742 A18 1.82750 -0.00001 0.00010 -0.00002 0.00009 1.82758 A19 1.96537 -0.00004 -0.00053 0.00003 -0.00050 1.96487 A20 1.91568 0.00003 0.00023 0.00032 0.00054 1.91622 A21 1.82815 0.00000 -0.00021 -0.00019 -0.00040 1.82774 A22 1.91206 0.00003 0.00048 0.00022 0.00070 1.91275 A23 1.89839 0.00004 -0.00021 0.00006 -0.00016 1.89823 A24 1.94332 -0.00005 0.00021 -0.00046 -0.00025 1.94308 A25 1.86030 0.00005 0.00054 0.00064 0.00118 1.86148 A26 1.97238 0.00001 0.00014 0.00004 0.00018 1.97256 A27 1.87758 0.00002 -0.00068 -0.00005 -0.00073 1.87684 A28 1.91721 0.00002 0.00015 -0.00011 0.00004 1.91724 A29 1.89587 -0.00011 0.00006 -0.00059 -0.00054 1.89533 A30 1.93740 0.00001 -0.00018 0.00006 -0.00012 1.93728 A31 1.92254 -0.00002 -0.00026 -0.00017 -0.00043 1.92210 A32 1.89411 -0.00003 0.00024 0.00007 0.00031 1.89442 A33 1.90806 0.00004 0.00011 0.00021 0.00031 1.90837 A34 1.87280 0.00001 -0.00009 -0.00006 -0.00015 1.87264 A35 1.94028 0.00000 0.00012 -0.00022 -0.00010 1.94018 A36 1.92534 0.00000 -0.00011 0.00018 0.00007 1.92541 A37 1.90918 -0.00003 -0.00012 -0.00028 -0.00041 1.90877 A38 1.92163 -0.00001 0.00018 0.00002 0.00021 1.92184 A39 1.89515 0.00000 -0.00035 -0.00017 -0.00052 1.89463 A40 1.93958 0.00003 0.00040 0.00007 0.00048 1.94006 A41 1.92556 0.00000 -0.00016 0.00010 -0.00006 1.92550 A42 1.87202 0.00001 0.00003 0.00027 0.00030 1.87233 A43 1.89996 0.00001 0.00019 0.00023 0.00042 1.90038 A44 2.25349 0.00002 0.00001 -0.00020 -0.00019 2.25329 A45 2.12955 -0.00003 -0.00021 -0.00002 -0.00023 2.12932 A46 1.90002 0.00005 -0.00002 0.00027 0.00025 1.90027 A47 2.25356 -0.00005 0.00015 -0.00018 -0.00003 2.25352 A48 2.12947 0.00000 -0.00012 -0.00012 -0.00024 2.12922 A49 1.96914 -0.00005 -0.00006 -0.00027 -0.00034 1.96880 D1 0.00035 -0.00001 0.00032 -0.00098 -0.00066 -0.00030 D2 -3.12933 -0.00002 0.00037 0.00037 0.00074 -3.12859 D3 3.12785 0.00000 0.00033 0.00052 0.00086 3.12871 D4 -0.00183 -0.00001 0.00038 0.00187 0.00225 0.00042 D5 3.12487 0.00000 -0.00011 -0.00092 -0.00103 3.12384 D6 1.01592 -0.00006 0.00015 -0.00090 -0.00075 1.01517 D7 -1.01491 0.00003 0.00026 -0.00086 -0.00060 -1.01550 D8 -0.03031 0.00001 -0.00010 0.00053 0.00043 -0.02989 D9 -2.13926 -0.00005 0.00016 0.00055 0.00071 -2.13856 D10 2.11309 0.00004 0.00028 0.00058 0.00086 2.11396 D11 -1.01602 0.00006 0.00040 -0.00055 -0.00014 -1.01616 D12 -3.12361 0.00000 -0.00022 -0.00087 -0.00109 -3.12470 D13 1.01475 -0.00003 0.00041 -0.00094 -0.00053 1.01422 D14 2.13706 0.00005 0.00046 0.00075 0.00121 2.13827 D15 0.02948 -0.00001 -0.00017 0.00042 0.00026 0.02973 D16 -2.11535 -0.00004 0.00046 0.00036 0.00081 -2.11454 D17 1.20908 0.00000 -0.00182 -0.00227 -0.00410 1.20498 D18 -0.95767 0.00000 -0.00162 -0.00243 -0.00405 -0.96172 D19 -2.97438 0.00002 -0.00165 -0.00194 -0.00359 -2.97797 D20 -0.93456 -0.00002 -0.00151 -0.00231 -0.00383 -0.93839 D21 -3.10131 -0.00002 -0.00131 -0.00247 -0.00377 -3.10509 D22 1.16516 0.00001 -0.00134 -0.00198 -0.00332 1.16185 D23 -3.05752 0.00005 -0.00136 -0.00200 -0.00336 -3.06088 D24 1.05892 0.00005 -0.00115 -0.00215 -0.00331 1.05561 D25 -0.95779 0.00007 -0.00118 -0.00167 -0.00285 -0.96064 D26 3.09957 0.00001 -0.00230 -0.00171 -0.00401 3.09556 D27 -1.13807 -0.00001 -0.00242 -0.00184 -0.00426 -1.14233 D28 0.96267 -0.00001 -0.00235 -0.00146 -0.00381 0.95886 D29 -1.01905 0.00002 -0.00207 -0.00150 -0.00356 -1.02262 D30 1.02649 0.00001 -0.00219 -0.00163 -0.00381 1.02268 D31 3.12724 0.00001 -0.00212 -0.00125 -0.00336 3.12387 D32 1.09143 -0.00003 -0.00229 -0.00171 -0.00399 1.08743 D33 3.13697 -0.00004 -0.00241 -0.00184 -0.00424 3.13273 D34 -1.04547 -0.00004 -0.00234 -0.00146 -0.00379 -1.04926 D35 2.12861 0.00003 0.00273 0.00411 0.00683 2.13544 D36 -0.00647 0.00001 0.00232 0.00357 0.00589 -0.00058 D37 -2.09448 0.00006 0.00207 0.00407 0.00613 -2.08835 D38 -0.00802 0.00003 0.00290 0.00431 0.00720 -0.00082 D39 -2.14310 0.00001 0.00249 0.00378 0.00626 -2.13684 D40 2.05208 0.00006 0.00224 0.00427 0.00651 2.05858 D41 -2.06517 -0.00003 0.00275 0.00339 0.00614 -2.05904 D42 2.08293 -0.00006 0.00234 0.00285 0.00519 2.08813 D43 -0.00508 -0.00001 0.00209 0.00335 0.00544 0.00036 D44 2.07660 -0.00001 -0.00148 -0.00366 -0.00516 2.07145 D45 -1.04686 0.00007 -0.00211 -0.00148 -0.00359 -1.05046 D46 -2.09729 -0.00003 -0.00135 -0.00380 -0.00516 -2.10244 D47 1.06243 0.00005 -0.00198 -0.00161 -0.00359 1.05884 D48 0.00541 -0.00001 -0.00132 -0.00304 -0.00435 0.00106 D49 -3.11806 0.00007 -0.00194 -0.00085 -0.00279 -3.12085 D50 0.96740 -0.00006 -0.00184 -0.00272 -0.00456 0.96284 D51 3.10997 -0.00001 -0.00126 -0.00233 -0.00358 3.10639 D52 -1.05111 -0.00005 -0.00136 -0.00270 -0.00405 -1.05516 D53 -1.19905 -0.00004 -0.00165 -0.00311 -0.00477 -1.20382 D54 0.94352 0.00001 -0.00107 -0.00273 -0.00379 0.93973 D55 3.06562 -0.00004 -0.00117 -0.00310 -0.00426 3.06136 D56 2.98351 -0.00007 -0.00184 -0.00303 -0.00487 2.97864 D57 -1.15710 -0.00003 -0.00125 -0.00265 -0.00390 -1.16100 D58 0.96500 -0.00007 -0.00135 -0.00302 -0.00436 0.96063 D59 0.00324 0.00002 -0.00225 -0.00266 -0.00491 -0.00167 D60 3.12398 0.00001 -0.00312 -0.00201 -0.00513 3.11885 D61 2.10837 -0.00001 -0.00309 -0.00271 -0.00580 2.10257 D62 -1.05407 -0.00002 -0.00396 -0.00206 -0.00602 -1.06009 D63 -2.06615 0.00002 -0.00250 -0.00269 -0.00519 -2.07134 D64 1.05459 0.00000 -0.00338 -0.00204 -0.00541 1.04918 D65 -0.95246 0.00002 -0.00247 -0.00138 -0.00384 -0.95630 D66 -3.08864 0.00001 -0.00301 -0.00130 -0.00430 -3.09294 D67 1.14984 0.00000 -0.00294 -0.00154 -0.00448 1.14536 D68 1.05484 0.00003 -0.00216 -0.00095 -0.00311 1.05172 D69 -1.08134 0.00002 -0.00270 -0.00087 -0.00357 -1.08491 D70 -3.12604 0.00002 -0.00264 -0.00111 -0.00375 -3.12979 D71 -3.11865 -0.00001 -0.00206 -0.00144 -0.00350 -3.12214 D72 1.02836 -0.00002 -0.00260 -0.00135 -0.00395 1.02441 D73 -1.01634 -0.00003 -0.00253 -0.00160 -0.00413 -1.02047 D74 -0.00726 0.00003 0.00324 0.00235 0.00559 -0.00168 D75 2.11814 0.00001 0.00365 0.00223 0.00588 2.12402 D76 -2.09090 0.00004 0.00384 0.00268 0.00652 -2.08438 D77 -2.13351 0.00003 0.00342 0.00257 0.00599 -2.12752 D78 -0.00810 0.00001 0.00383 0.00245 0.00628 -0.00182 D79 2.06604 0.00004 0.00402 0.00290 0.00692 2.07296 D80 2.07427 0.00001 0.00353 0.00267 0.00620 2.08047 D81 -2.08351 0.00000 0.00394 0.00255 0.00649 -2.07702 D82 -0.00937 0.00003 0.00413 0.00300 0.00713 -0.00223 D83 0.00017 -0.00003 0.00152 0.00081 0.00234 0.00251 D84 -3.12234 -0.00001 0.00232 0.00021 0.00254 -3.11980 D85 -0.00363 0.00002 -0.00010 0.00147 0.00136 -0.00226 D86 3.12139 -0.00005 0.00048 -0.00054 -0.00006 3.12132 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.026913 0.001800 NO RMS Displacement 0.004393 0.001200 NO Predicted change in Energy=-1.605188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081795 -1.138327 0.720705 2 6 0 -1.401812 -1.336909 -0.543807 3 1 0 -1.046126 -1.910812 1.462064 4 1 0 -1.658312 -2.291020 -0.957916 5 6 0 -0.739343 0.297037 1.070275 6 1 0 -0.498971 0.431147 2.114380 7 6 0 -1.980433 1.153811 0.700473 8 1 0 -2.793295 0.924640 1.375154 9 6 0 -2.352930 0.922330 -0.770969 10 1 0 -3.366712 0.567328 -0.891534 11 6 0 -1.366385 -0.092588 -1.409696 12 1 0 -1.648641 -0.283055 -2.434391 13 6 0 0.447144 0.726901 0.166079 14 1 0 0.697808 1.764717 0.348435 15 1 0 1.313071 0.135711 0.430849 16 6 0 0.068705 0.493505 -1.327787 17 1 0 0.127757 1.414757 -1.894614 18 1 0 0.753613 -0.208438 -1.783500 19 6 0 -2.234471 2.288354 -1.417887 20 6 0 -1.675538 2.636374 0.791913 21 8 0 -1.846177 3.206578 -0.457721 22 8 0 -2.406118 2.598121 -2.553306 23 8 0 -1.323595 3.273468 1.732580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319408 0.000000 3 H 1.071269 2.116458 0.000000 4 H 2.116327 1.071263 2.525001 0.000000 5 C 1.516490 2.390378 2.263230 3.414103 0.000000 6 H 2.178362 3.317696 2.491920 4.265357 1.079778 7 C 2.462083 2.843716 3.293153 3.836779 1.552777 8 H 2.759233 3.276163 3.331656 4.131812 2.169229 9 C 2.843797 2.461786 3.836778 3.292880 2.526823 10 H 3.275579 2.758236 4.131067 3.330644 3.290110 11 C 2.390224 1.516362 3.414017 2.263279 2.587517 12 H 3.317745 2.178495 4.265557 2.492387 3.666880 13 C 2.474740 2.860400 3.296507 3.847617 1.552451 14 H 3.425381 3.850271 4.217936 4.868969 2.177278 15 H 2.728108 3.238696 3.288992 4.080050 2.155759 16 C 2.860567 2.475371 3.847967 3.297419 2.538157 17 H 3.849825 3.425775 4.868747 4.219032 3.285077 18 H 3.241059 2.730594 4.082992 3.291826 3.260131 19 C 4.200521 3.820978 5.228697 4.638340 3.520185 20 C 3.821776 4.200721 4.639198 5.228902 2.535043 21 O 4.566308 4.565977 5.523887 5.523502 3.467749 22 O 5.141403 4.531135 6.188962 5.196940 4.604722 23 O 4.532802 5.142338 5.198743 6.189857 3.104697 6 7 8 9 10 6 H 0.000000 7 C 2.171660 0.000000 8 H 2.460470 1.080953 0.000000 9 C 3.464631 1.535409 2.190839 0.000000 10 H 4.156682 2.190941 2.365239 1.080887 0.000000 11 C 3.666854 2.526535 3.290321 1.552836 2.169168 12 H 4.745856 3.464396 4.157089 2.171623 2.460757 13 C 2.185974 2.522094 3.464305 2.959167 3.960999 14 H 2.515800 2.769496 3.734659 3.357035 4.414928 15 H 2.490995 3.457802 4.286766 3.937347 4.882147 16 C 3.489220 2.957838 3.960153 2.521558 3.463793 17 H 4.175203 3.353660 4.411819 2.767467 3.733045 18 H 4.143852 3.937112 4.882778 3.457523 4.286549 19 C 4.351792 2.416438 3.158018 1.516099 2.126252 20 C 2.827766 1.516350 2.125932 2.416487 3.158325 21 O 4.016677 2.360782 3.076314 2.360660 3.076664 22 O 5.488195 3.585292 4.287569 2.447004 2.794342 23 O 2.984052 2.447372 2.793701 3.585407 4.287599 11 12 13 14 15 11 C 0.000000 12 H 1.079790 0.000000 13 C 2.538408 3.489236 0.000000 14 H 3.286563 4.176519 1.083120 0.000000 15 H 3.258713 4.142065 1.081406 1.743273 0.000000 16 C 1.552320 2.185611 1.558629 2.195785 2.183864 17 H 2.177084 2.515853 2.195817 2.340663 2.906666 18 H 2.155816 2.489990 2.183951 2.905444 2.309713 19 C 2.534270 2.826415 3.483984 3.462998 4.542770 20 C 3.519928 4.351187 2.922933 2.566950 3.913498 21 O 3.467124 4.015443 3.434712 3.033267 4.494511 22 O 3.103031 2.981458 4.363213 4.330014 5.366658 23 O 4.605004 5.488002 3.474831 2.877196 4.300237 16 17 18 19 20 16 C 0.000000 17 H 1.083276 0.000000 18 H 1.081434 1.743217 0.000000 19 C 2.921339 2.563312 3.911048 0.000000 20 C 3.482442 3.458562 4.541640 2.305806 0.000000 21 O 3.432864 3.028482 4.492097 1.384134 1.384137 22 O 3.472183 2.873108 4.295728 1.189368 3.424281 23 O 4.362630 4.326404 5.366683 3.424265 1.189373 21 22 23 21 O 0.000000 22 O 2.252827 0.000000 23 O 2.252773 4.471775 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335596 0.659582 -0.647497 2 6 0 -2.335267 -0.659825 -0.647719 3 1 0 -3.135277 1.262346 -1.028030 4 1 0 -3.134881 -1.262656 -1.028269 5 6 0 -1.099511 1.293910 -0.039660 6 1 0 -1.120995 2.373060 -0.069569 7 6 0 0.115704 0.767865 -0.850615 8 1 0 0.092819 1.182989 -1.848417 9 6 0 0.115739 -0.767544 -0.851085 10 1 0 0.092064 -1.182250 -1.848971 11 6 0 -1.099194 -1.293607 -0.039608 12 1 0 -1.120121 -2.372796 -0.068933 13 6 0 -0.981360 0.779594 1.420347 14 1 0 -0.083380 1.171507 1.882066 15 1 0 -1.823460 1.154089 1.986085 16 6 0 -0.979711 -0.779035 1.420062 17 1 0 -0.079894 -1.169152 1.880089 18 1 0 -1.819743 -1.155620 1.987536 19 6 0 1.426468 -1.152998 -0.193840 20 6 0 1.426924 1.152808 -0.193473 21 8 0 2.112205 -0.000288 0.147991 22 8 0 1.856032 -2.236119 0.044735 23 8 0 1.857723 2.235655 0.044141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2785205 0.9300907 0.6865962 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4398016372 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001929 -0.000204 0.002038 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718734977 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093193 0.000048061 0.000069535 2 6 0.000084474 -0.000045481 -0.000014547 3 1 0.000004211 -0.000002920 -0.000005814 4 1 -0.000005605 0.000007792 -0.000023260 5 6 0.000081879 -0.000065033 0.000002785 6 1 0.000011647 0.000016714 -0.000002897 7 6 -0.000083179 0.000118499 -0.000050061 8 1 0.000031741 -0.000022756 -0.000008668 9 6 0.000062019 0.000017233 0.000092221 10 1 -0.000014243 0.000015652 -0.000002984 11 6 -0.000069225 0.000029429 -0.000066407 12 1 -0.000010523 -0.000015226 0.000009972 13 6 -0.000096446 -0.000033797 -0.000008500 14 1 0.000011460 0.000093588 0.000015266 15 1 0.000001150 0.000008008 0.000008287 16 6 0.000074636 0.000017757 -0.000017233 17 1 -0.000001360 -0.000027076 0.000005875 18 1 -0.000009501 -0.000001304 0.000021295 19 6 0.000035484 0.000014294 -0.000044370 20 6 -0.000020112 -0.000031034 0.000036279 21 8 -0.000006039 -0.000103377 -0.000002380 22 8 -0.000044482 0.000001693 -0.000058850 23 8 0.000055210 -0.000040714 0.000044456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118499 RMS 0.000045401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114389 RMS 0.000024589 Search for a local minimum. Step number 15 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 6 8 7 9 10 11 12 13 14 15 DE= -1.89D-06 DEPred=-1.61D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 1.2926D+00 1.1917D-01 Trust test= 1.18D+00 RLast= 3.97D-02 DXMaxT set to 7.69D-01 ITU= 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00579 0.00659 0.00946 0.01642 Eigenvalues --- 0.02077 0.02175 0.02723 0.02882 0.03397 Eigenvalues --- 0.03997 0.04456 0.04612 0.04807 0.04967 Eigenvalues --- 0.04987 0.05117 0.05236 0.05581 0.05605 Eigenvalues --- 0.05925 0.06412 0.07743 0.07812 0.07974 Eigenvalues --- 0.08699 0.08741 0.09276 0.09904 0.11182 Eigenvalues --- 0.12467 0.15968 0.16121 0.16233 0.19285 Eigenvalues --- 0.23341 0.24162 0.24218 0.24918 0.25666 Eigenvalues --- 0.25958 0.26529 0.27722 0.28164 0.28878 Eigenvalues --- 0.29262 0.31598 0.34772 0.36409 0.36687 Eigenvalues --- 0.37167 0.37189 0.37228 0.37230 0.37233 Eigenvalues --- 0.37239 0.37252 0.37349 0.37399 0.39045 Eigenvalues --- 0.50417 0.80364 1.02822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.14405670D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02485 0.25108 -0.61542 0.28563 0.05386 Iteration 1 RMS(Cart)= 0.00077127 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49332 0.00004 0.00005 0.00000 0.00005 2.49337 R2 2.02441 0.00000 0.00000 -0.00001 -0.00001 2.02440 R3 2.86575 -0.00001 -0.00001 -0.00009 -0.00010 2.86565 R4 2.02439 0.00000 0.00000 0.00000 0.00001 2.02440 R5 2.86551 0.00002 0.00008 0.00004 0.00012 2.86563 R6 2.04048 0.00000 0.00002 -0.00001 0.00001 2.04049 R7 2.93432 -0.00001 -0.00023 0.00020 -0.00003 2.93429 R8 2.93371 -0.00004 -0.00002 -0.00004 -0.00005 2.93365 R9 2.04270 -0.00002 -0.00002 -0.00004 -0.00007 2.04264 R10 2.90150 -0.00002 0.00000 -0.00010 -0.00009 2.90141 R11 2.86549 -0.00011 -0.00011 -0.00022 -0.00033 2.86516 R12 2.04258 0.00001 0.00000 0.00004 0.00004 2.04262 R13 2.93444 0.00000 0.00000 0.00001 0.00001 2.93444 R14 2.86501 -0.00001 -0.00001 0.00004 0.00004 2.86505 R15 2.04051 0.00000 0.00001 -0.00003 -0.00002 2.04049 R16 2.93346 0.00004 0.00014 0.00002 0.00016 2.93362 R17 2.04680 0.00009 0.00020 0.00002 0.00022 2.04702 R18 2.04356 0.00000 -0.00003 0.00003 0.00000 2.04356 R19 2.94538 0.00000 0.00004 -0.00005 -0.00001 2.94537 R20 2.04709 -0.00003 -0.00006 -0.00002 -0.00007 2.04702 R21 2.04361 -0.00001 -0.00001 -0.00003 -0.00003 2.04358 R22 2.61563 0.00001 0.00001 0.00003 0.00003 2.61566 R23 2.24758 0.00006 0.00006 -0.00002 0.00005 2.24763 R24 2.61564 0.00003 -0.00002 0.00007 0.00004 2.61568 R25 2.24759 0.00003 0.00005 -0.00002 0.00003 2.24762 A1 2.16855 0.00000 0.00001 -0.00002 -0.00002 2.16854 A2 2.00220 -0.00001 0.00001 -0.00002 -0.00001 2.00220 A3 2.11236 0.00001 -0.00002 0.00004 0.00002 2.11238 A4 2.16833 0.00003 0.00004 0.00009 0.00012 2.16845 A5 2.00215 0.00000 0.00001 0.00003 0.00004 2.00219 A6 2.11264 -0.00002 -0.00004 -0.00012 -0.00016 2.11248 A7 1.97221 0.00000 0.00005 0.00007 0.00012 1.97234 A8 1.86175 0.00000 0.00002 -0.00014 -0.00011 1.86164 A9 1.87592 0.00003 0.00040 0.00007 0.00047 1.87639 A10 1.91738 0.00000 0.00001 0.00001 0.00002 1.91739 A11 1.93763 0.00000 -0.00010 -0.00004 -0.00014 1.93750 A12 1.89586 -0.00004 -0.00041 0.00003 -0.00038 1.89548 A13 1.91284 -0.00001 0.00010 -0.00009 0.00002 1.91286 A14 1.91660 0.00002 -0.00008 -0.00004 -0.00012 1.91649 A15 1.94379 -0.00006 -0.00026 -0.00025 -0.00052 1.94327 A16 1.96465 0.00000 -0.00004 0.00012 0.00007 1.96473 A17 1.89742 0.00002 0.00025 0.00015 0.00039 1.89781 A18 1.82758 0.00003 0.00002 0.00012 0.00015 1.82773 A19 1.96487 -0.00002 -0.00019 0.00005 -0.00014 1.96473 A20 1.91622 0.00000 0.00014 0.00006 0.00020 1.91643 A21 1.82774 0.00003 0.00002 -0.00001 0.00001 1.82776 A22 1.91275 0.00002 0.00022 -0.00015 0.00007 1.91282 A23 1.89823 0.00000 -0.00023 -0.00003 -0.00026 1.89797 A24 1.94308 -0.00004 0.00003 0.00008 0.00010 1.94318 A25 1.86148 0.00001 0.00019 -0.00002 0.00017 1.86165 A26 1.97256 -0.00001 -0.00006 -0.00002 -0.00008 1.97247 A27 1.87684 0.00000 -0.00032 -0.00011 -0.00044 1.87640 A28 1.91724 0.00002 0.00014 -0.00005 0.00009 1.91733 A29 1.89533 -0.00003 -0.00002 0.00012 0.00009 1.89542 A30 1.93728 0.00002 0.00007 0.00009 0.00017 1.93745 A31 1.92210 0.00000 -0.00006 -0.00011 -0.00017 1.92193 A32 1.89442 -0.00002 0.00002 0.00007 0.00009 1.89452 A33 1.90837 0.00002 0.00010 0.00010 0.00021 1.90858 A34 1.87264 0.00000 -0.00009 -0.00003 -0.00013 1.87252 A35 1.94018 0.00000 -0.00003 0.00006 0.00003 1.94021 A36 1.92541 -0.00001 0.00005 -0.00009 -0.00004 1.92536 A37 1.90877 -0.00001 -0.00009 -0.00007 -0.00016 1.90861 A38 1.92184 -0.00001 0.00002 0.00011 0.00013 1.92197 A39 1.89463 0.00001 -0.00006 -0.00008 -0.00014 1.89448 A40 1.94006 0.00001 0.00020 -0.00006 0.00013 1.94019 A41 1.92550 0.00000 -0.00011 0.00002 -0.00009 1.92541 A42 1.87233 0.00000 0.00004 0.00009 0.00013 1.87246 A43 1.90038 -0.00008 -0.00012 -0.00009 -0.00019 1.90018 A44 2.25329 0.00002 0.00006 0.00001 0.00007 2.25336 A45 2.12932 0.00006 0.00005 0.00009 0.00013 2.12945 A46 1.90027 -0.00004 -0.00006 -0.00007 -0.00012 1.90015 A47 2.25352 -0.00004 -0.00009 -0.00003 -0.00013 2.25339 A48 2.12922 0.00009 0.00014 0.00010 0.00024 2.12946 A49 1.96880 0.00006 0.00010 0.00005 0.00015 1.96896 D1 -0.00030 0.00001 0.00053 -0.00024 0.00030 -0.00001 D2 -3.12859 -0.00001 0.00009 -0.00008 0.00001 -3.12858 D3 3.12871 -0.00001 -0.00014 0.00006 -0.00007 3.12864 D4 0.00042 -0.00003 -0.00059 0.00023 -0.00036 0.00007 D5 3.12384 0.00001 0.00048 -0.00008 0.00041 3.12425 D6 1.01517 0.00001 0.00042 -0.00003 0.00039 1.01555 D7 -1.01550 0.00003 0.00068 -0.00003 0.00065 -1.01486 D8 -0.02989 -0.00001 -0.00017 0.00022 0.00005 -0.02984 D9 -2.13856 -0.00001 -0.00023 0.00026 0.00003 -2.13853 D10 2.11396 0.00001 0.00003 0.00026 0.00029 2.11425 D11 -1.01616 0.00003 0.00068 -0.00011 0.00057 -1.01560 D12 -3.12470 0.00001 0.00042 -0.00002 0.00040 -3.12430 D13 1.01422 0.00000 0.00059 -0.00005 0.00055 1.01476 D14 2.13827 0.00002 0.00025 0.00004 0.00029 2.13856 D15 0.02973 0.00000 -0.00001 0.00013 0.00012 0.02985 D16 -2.11454 -0.00002 0.00016 0.00011 0.00027 -2.11427 D17 1.20498 0.00000 -0.00017 -0.00037 -0.00054 1.20444 D18 -0.96172 -0.00001 -0.00014 -0.00043 -0.00057 -0.96228 D19 -2.97797 -0.00002 0.00004 -0.00040 -0.00038 -2.97834 D20 -0.93839 0.00000 -0.00026 -0.00037 -0.00063 -0.93902 D21 -3.10509 -0.00001 -0.00023 -0.00043 -0.00066 -3.10575 D22 1.16185 -0.00002 -0.00005 -0.00041 -0.00047 1.16138 D23 -3.06088 0.00002 0.00011 -0.00035 -0.00024 -3.06112 D24 1.05561 0.00002 0.00014 -0.00041 -0.00026 1.05534 D25 -0.96064 0.00000 0.00031 -0.00038 -0.00007 -0.96072 D26 3.09556 -0.00001 -0.00094 -0.00034 -0.00127 3.09428 D27 -1.14233 -0.00001 -0.00107 -0.00039 -0.00147 -1.14380 D28 0.95886 -0.00002 -0.00093 -0.00040 -0.00134 0.95753 D29 -1.02262 0.00001 -0.00066 -0.00023 -0.00089 -1.02351 D30 1.02268 0.00000 -0.00079 -0.00029 -0.00108 1.02160 D31 3.12387 0.00000 -0.00065 -0.00029 -0.00095 3.12292 D32 1.08743 -0.00001 -0.00097 -0.00022 -0.00120 1.08624 D33 3.13273 -0.00002 -0.00110 -0.00028 -0.00139 3.13134 D34 -1.04926 -0.00002 -0.00096 -0.00029 -0.00126 -1.05052 D35 2.13544 0.00002 0.00042 0.00041 0.00083 2.13627 D36 -0.00058 0.00000 0.00017 0.00052 0.00069 0.00011 D37 -2.08835 0.00003 0.00005 0.00040 0.00046 -2.08789 D38 -0.00082 0.00002 0.00037 0.00047 0.00085 0.00003 D39 -2.13684 0.00000 0.00012 0.00058 0.00070 -2.13613 D40 2.05858 0.00002 0.00000 0.00046 0.00047 2.05905 D41 -2.05904 -0.00002 0.00009 0.00017 0.00025 -2.05879 D42 2.08813 -0.00004 -0.00016 0.00028 0.00011 2.08824 D43 0.00036 -0.00002 -0.00028 0.00016 -0.00013 0.00024 D44 2.07145 0.00002 0.00005 -0.00036 -0.00031 2.07114 D45 -1.05046 0.00004 0.00104 -0.00049 0.00056 -1.04990 D46 -2.10244 -0.00001 0.00017 -0.00053 -0.00036 -2.10280 D47 1.05884 0.00001 0.00117 -0.00065 0.00051 1.05935 D48 0.00106 0.00001 0.00026 -0.00026 0.00000 0.00106 D49 -3.12085 0.00003 0.00126 -0.00038 0.00088 -3.11997 D50 0.96284 -0.00002 -0.00035 -0.00036 -0.00070 0.96214 D51 3.10639 -0.00001 -0.00022 -0.00043 -0.00065 3.10574 D52 -1.05516 -0.00001 -0.00006 -0.00027 -0.00033 -1.05549 D53 -1.20382 -0.00001 -0.00035 -0.00037 -0.00072 -1.20454 D54 0.93973 -0.00001 -0.00022 -0.00044 -0.00066 0.93906 D55 3.06136 0.00000 -0.00006 -0.00028 -0.00034 3.06102 D56 2.97864 0.00000 -0.00022 -0.00029 -0.00050 2.97814 D57 -1.16100 0.00000 -0.00009 -0.00036 -0.00045 -1.16145 D58 0.96063 0.00001 0.00007 -0.00020 -0.00013 0.96051 D59 -0.00167 0.00002 0.00022 -0.00001 0.00021 -0.00146 D60 3.11885 0.00002 0.00012 0.00047 0.00059 3.11943 D61 2.10257 0.00001 -0.00011 0.00004 -0.00007 2.10250 D62 -1.06009 0.00001 -0.00021 0.00051 0.00030 -1.05979 D63 -2.07134 0.00002 0.00003 -0.00011 -0.00009 -2.07144 D64 1.04918 0.00002 -0.00007 0.00036 0.00028 1.04946 D65 -0.95630 0.00000 -0.00085 -0.00039 -0.00125 -0.95755 D66 -3.09294 0.00000 -0.00106 -0.00034 -0.00139 -3.09433 D67 1.14536 -0.00001 -0.00108 -0.00046 -0.00154 1.14383 D68 1.05172 -0.00001 -0.00081 -0.00042 -0.00123 1.05050 D69 -1.08491 -0.00001 -0.00101 -0.00036 -0.00137 -1.08628 D70 -3.12979 -0.00001 -0.00104 -0.00048 -0.00152 -3.13131 D71 -3.12214 0.00000 -0.00061 -0.00035 -0.00095 -3.12309 D72 1.02441 0.00000 -0.00081 -0.00029 -0.00110 1.02331 D73 -1.02047 0.00000 -0.00084 -0.00041 -0.00125 -1.02172 D74 -0.00168 0.00002 0.00110 0.00060 0.00170 0.00002 D75 2.12402 0.00001 0.00120 0.00064 0.00184 2.12586 D76 -2.08438 0.00002 0.00130 0.00073 0.00203 -2.08235 D77 -2.12752 0.00001 0.00112 0.00063 0.00175 -2.12577 D78 -0.00182 0.00000 0.00122 0.00068 0.00190 0.00008 D79 2.07296 0.00000 0.00132 0.00076 0.00209 2.07505 D80 2.08047 0.00001 0.00122 0.00070 0.00192 2.08238 D81 -2.07702 0.00000 0.00132 0.00074 0.00206 -2.07496 D82 -0.00223 0.00000 0.00143 0.00082 0.00225 0.00001 D83 0.00251 -0.00001 -0.00006 -0.00017 -0.00023 0.00228 D84 -3.11980 -0.00001 0.00003 -0.00060 -0.00057 -3.12037 D85 -0.00226 0.00000 -0.00013 0.00027 0.00014 -0.00212 D86 3.12132 -0.00002 -0.00105 0.00038 -0.00066 3.12066 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004140 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-3.825597D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081895 -1.138264 0.720735 2 6 0 -1.401714 -1.336991 -0.543832 3 1 0 -1.046081 -1.910724 1.462109 4 1 0 -1.658147 -2.291100 -0.957997 5 6 0 -0.739444 0.297076 1.070161 6 1 0 -0.498830 0.431368 2.114191 7 6 0 -1.980711 1.153632 0.700518 8 1 0 -2.793572 0.924023 1.374996 9 6 0 -2.352807 0.922484 -0.771026 10 1 0 -3.366763 0.567988 -0.891828 11 6 0 -1.366568 -0.092677 -1.409850 12 1 0 -1.649042 -0.283322 -2.434441 13 6 0 0.446573 0.727723 0.165769 14 1 0 0.695908 1.766073 0.347606 15 1 0 1.313279 0.137901 0.431038 16 6 0 0.068818 0.492933 -1.328044 17 1 0 0.128642 1.413439 -1.895927 18 1 0 0.753509 -0.210017 -1.782488 19 6 0 -2.233994 2.288624 -1.417679 20 6 0 -1.675466 2.635913 0.792493 21 8 0 -1.845580 3.206397 -0.457107 22 8 0 -2.405788 2.598790 -2.552993 23 8 0 -1.322882 3.272360 1.733377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319434 0.000000 3 H 1.071266 2.116469 0.000000 4 H 2.116420 1.071267 2.525118 0.000000 5 C 1.516435 2.390346 2.263190 3.414102 0.000000 6 H 2.178401 3.317737 2.492005 4.265464 1.079781 7 C 2.461924 2.843739 3.292997 3.836783 1.552762 8 H 2.758791 3.275875 3.331232 4.131472 2.169201 9 C 2.843810 2.461996 3.836860 3.293119 2.526667 10 H 3.276015 2.758888 4.131658 3.331386 3.290228 11 C 2.390331 1.516424 3.414111 2.263240 2.587595 12 H 3.317788 2.178484 4.265571 2.492216 3.666943 13 C 2.475098 2.860550 3.296955 3.847855 1.552423 14 H 3.425637 3.850155 4.218469 4.868966 2.177217 15 H 2.729356 3.239887 3.290372 4.081524 2.155803 16 C 2.860496 2.475091 3.847793 3.296996 2.538313 17 H 3.850131 3.425641 4.868925 4.218523 3.285957 18 H 3.239826 2.729345 4.081462 3.290406 3.259395 19 C 4.200441 3.821176 5.228655 4.638618 3.519842 20 C 3.821242 4.200557 4.638579 5.228764 2.534442 21 O 4.565809 4.565843 5.523361 5.523450 3.467021 22 O 5.141552 4.531585 6.189148 5.197499 4.604545 23 O 4.531791 5.141792 5.197554 6.189345 3.103639 6 7 8 9 10 6 H 0.000000 7 C 2.171659 0.000000 8 H 2.460682 1.080918 0.000000 9 C 3.464520 1.535360 2.190819 0.000000 10 H 4.156904 2.190819 2.365122 1.080910 0.000000 11 C 3.666940 2.526680 3.290195 1.552841 2.169240 12 H 4.745927 3.464508 4.156855 2.171682 2.460680 13 C 2.185855 2.521719 3.464001 2.958386 3.960500 14 H 2.515882 2.768379 3.733772 3.355242 4.413264 15 H 2.490555 3.457557 4.286639 3.937096 4.882391 16 C 3.489268 2.958405 3.960498 2.521716 3.463976 17 H 4.176030 3.355354 4.413366 2.768398 3.733746 18 H 4.142925 3.937108 4.882370 3.457574 4.286631 19 C 4.351355 2.416427 3.158211 1.516118 2.126093 20 C 2.826902 1.516176 2.126038 2.416448 3.158122 21 O 4.015731 2.360551 3.076446 2.360526 3.076391 22 O 5.487878 3.585318 4.287693 2.447082 2.794118 23 O 2.982502 2.447150 2.793932 3.585345 4.287515 11 12 13 14 15 11 C 0.000000 12 H 1.079780 0.000000 13 C 2.538328 3.489256 0.000000 14 H 3.285941 4.175955 1.083238 0.000000 15 H 3.259389 4.142916 1.081405 1.743288 0.000000 16 C 1.552406 2.185802 1.558622 2.195890 2.183827 17 H 2.177225 2.515782 2.195877 2.340850 2.906050 18 H 2.155772 2.490516 2.183866 2.906123 2.309564 19 C 2.534380 2.826815 3.482694 3.460291 4.541642 20 C 3.520076 4.351521 2.921818 2.564754 3.911945 21 O 3.467140 4.015796 3.433040 3.030059 4.492534 22 O 3.103344 2.982162 4.362169 4.327517 5.365806 23 O 4.604917 5.488167 3.473262 2.874853 4.297705 16 17 18 19 20 16 C 0.000000 17 H 1.083237 0.000000 18 H 1.081416 1.743255 0.000000 19 C 2.921555 2.564511 3.911709 0.000000 20 C 3.483040 3.460758 4.542000 2.305953 0.000000 21 O 3.433124 3.030256 4.492637 1.384150 1.384157 22 O 3.472579 2.874044 4.297003 1.189392 3.424474 23 O 4.362837 4.328320 5.366532 3.424473 1.189388 21 22 23 21 O 0.000000 22 O 2.252944 0.000000 23 O 2.252951 4.472063 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335337 0.660182 -0.647200 2 6 0 -2.335542 -0.659251 -0.647509 3 1 0 -3.134931 1.263277 -1.027379 4 1 0 -3.135376 -1.261841 -1.027988 5 6 0 -1.099020 1.293936 -0.039375 6 1 0 -1.120121 2.373110 -0.068787 7 6 0 0.115788 0.767804 -0.850853 8 1 0 0.092479 1.182859 -1.848636 9 6 0 0.115629 -0.767555 -0.851121 10 1 0 0.092267 -1.182262 -1.849038 11 6 0 -1.099466 -1.293659 -0.039903 12 1 0 -1.120788 -2.372817 -0.069704 13 6 0 -0.979910 0.779133 1.420354 14 1 0 -0.080823 1.169989 1.881090 15 1 0 -1.820809 1.154615 1.987222 16 6 0 -0.980200 -0.779489 1.420017 17 1 0 -0.081288 -1.170861 1.880655 18 1 0 -1.821241 -1.154950 1.986708 19 6 0 1.426328 -1.153114 -0.193832 20 6 0 1.426781 1.152840 -0.193711 21 8 0 2.111914 -0.000294 0.148000 22 8 0 1.856059 -2.236265 0.044428 23 8 0 1.857067 2.235798 0.044405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784453 0.9302650 0.6866626 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4597681704 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 -0.000043 0.000049 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718735409 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006954 0.000011842 0.000005634 2 6 -0.000001967 -0.000005403 0.000002109 3 1 -0.000001036 -0.000003514 -0.000003254 4 1 -0.000000509 0.000002625 -0.000006845 5 6 0.000042360 -0.000034442 0.000005753 6 1 -0.000001343 0.000009518 -0.000002120 7 6 -0.000062556 0.000052230 -0.000031660 8 1 0.000011888 -0.000010681 0.000002628 9 6 0.000001570 0.000006829 0.000047931 10 1 0.000002585 -0.000003630 -0.000007253 11 6 0.000008496 0.000000757 -0.000009354 12 1 -0.000002897 -0.000003819 0.000003486 13 6 -0.000017305 0.000002511 0.000000947 14 1 0.000002253 0.000003479 -0.000004492 15 1 0.000001718 0.000001800 0.000006593 16 6 0.000003592 0.000003039 -0.000002922 17 1 -0.000002834 0.000003385 0.000000705 18 1 -0.000001974 0.000001532 0.000003681 19 6 0.000018173 -0.000002241 -0.000017602 20 6 0.000015609 -0.000021506 -0.000001250 21 8 -0.000001995 -0.000007630 0.000003822 22 8 -0.000006761 -0.000001301 0.000005572 23 8 -0.000000113 -0.000005379 -0.000002109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062556 RMS 0.000015215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027127 RMS 0.000005320 Search for a local minimum. Step number 16 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 6 8 7 9 10 11 12 13 14 15 16 DE= -4.32D-07 DEPred=-3.83D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.79D-03 DXMaxT set to 7.69D-01 ITU= 0 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00116 0.00620 0.00655 0.00947 0.01642 Eigenvalues --- 0.01950 0.02113 0.02825 0.02899 0.03405 Eigenvalues --- 0.03997 0.04415 0.04478 0.04792 0.04981 Eigenvalues --- 0.05038 0.05154 0.05246 0.05558 0.05708 Eigenvalues --- 0.05886 0.06495 0.07741 0.07821 0.07974 Eigenvalues --- 0.08704 0.08767 0.09206 0.09953 0.11212 Eigenvalues --- 0.12569 0.15955 0.16058 0.16241 0.19315 Eigenvalues --- 0.22810 0.24016 0.24305 0.24863 0.25256 Eigenvalues --- 0.25675 0.25971 0.27729 0.28119 0.28851 Eigenvalues --- 0.29555 0.31946 0.33831 0.36627 0.36753 Eigenvalues --- 0.37144 0.37189 0.37230 0.37230 0.37232 Eigenvalues --- 0.37239 0.37253 0.37374 0.37454 0.39351 Eigenvalues --- 0.50326 0.80349 1.04109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.15108941D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12079 -0.09438 -0.07315 0.05302 -0.00627 Iteration 1 RMS(Cart)= 0.00014758 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49337 0.00000 0.00000 -0.00001 0.00000 2.49337 R2 2.02440 0.00000 0.00000 0.00000 0.00000 2.02440 R3 2.86565 0.00000 -0.00003 0.00001 -0.00002 2.86563 R4 2.02440 0.00000 0.00000 0.00000 0.00000 2.02440 R5 2.86563 0.00000 0.00002 -0.00005 -0.00003 2.86559 R6 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R7 2.93429 0.00002 0.00002 0.00011 0.00014 2.93443 R8 2.93365 -0.00001 -0.00002 0.00000 -0.00002 2.93364 R9 2.04264 -0.00001 -0.00001 -0.00001 -0.00002 2.04262 R10 2.90141 -0.00003 -0.00003 -0.00005 -0.00008 2.90133 R11 2.86516 -0.00003 -0.00005 -0.00003 -0.00008 2.86508 R12 2.04262 0.00000 0.00000 0.00000 0.00000 2.04262 R13 2.93444 0.00000 -0.00001 0.00004 0.00003 2.93447 R14 2.86505 0.00000 0.00000 0.00001 0.00001 2.86506 R15 2.04049 0.00000 0.00000 0.00000 -0.00001 2.04048 R16 2.93362 0.00000 0.00003 -0.00001 0.00001 2.93364 R17 2.04702 0.00000 0.00002 -0.00003 0.00000 2.04702 R18 2.04356 0.00000 0.00000 0.00000 0.00001 2.04357 R19 2.94537 0.00000 0.00000 -0.00001 -0.00001 2.94536 R20 2.04702 0.00000 0.00000 0.00001 0.00000 2.04703 R21 2.04358 0.00000 -0.00001 0.00000 -0.00001 2.04357 R22 2.61566 0.00000 0.00000 0.00001 0.00001 2.61567 R23 2.24763 0.00000 0.00000 0.00000 0.00000 2.24762 R24 2.61568 0.00000 -0.00001 -0.00001 -0.00002 2.61566 R25 2.24762 0.00000 0.00000 0.00000 0.00000 2.24762 A1 2.16854 0.00000 0.00000 -0.00003 -0.00004 2.16850 A2 2.00220 0.00000 -0.00001 0.00001 0.00000 2.00219 A3 2.11238 0.00001 0.00002 0.00002 0.00004 2.11242 A4 2.16845 0.00001 0.00002 0.00004 0.00006 2.16850 A5 2.00219 0.00000 0.00002 -0.00002 -0.00001 2.00218 A6 2.11248 -0.00001 -0.00003 -0.00001 -0.00005 2.11243 A7 1.97234 0.00000 0.00003 0.00007 0.00010 1.97244 A8 1.86164 0.00000 0.00004 -0.00003 0.00001 1.86165 A9 1.87639 0.00001 0.00002 0.00004 0.00006 1.87645 A10 1.91739 0.00000 0.00001 -0.00009 -0.00008 1.91731 A11 1.93750 0.00000 -0.00003 0.00001 -0.00002 1.93748 A12 1.89548 -0.00001 -0.00006 -0.00001 -0.00007 1.89541 A13 1.91286 0.00000 0.00001 -0.00008 -0.00007 1.91279 A14 1.91649 0.00000 0.00002 -0.00005 -0.00004 1.91645 A15 1.94327 -0.00001 -0.00012 -0.00007 -0.00019 1.94308 A16 1.96473 0.00000 0.00001 0.00009 0.00010 1.96483 A17 1.89781 0.00001 0.00007 0.00009 0.00017 1.89798 A18 1.82773 0.00001 0.00000 0.00003 0.00003 1.82776 A19 1.96473 0.00000 0.00003 0.00006 0.00008 1.96482 A20 1.91643 0.00001 -0.00001 0.00004 0.00003 1.91646 A21 1.82776 0.00000 0.00001 -0.00002 0.00000 1.82775 A22 1.91282 0.00000 -0.00002 0.00000 -0.00002 1.91281 A23 1.89797 0.00000 0.00000 0.00001 0.00001 1.89797 A24 1.94318 -0.00001 -0.00002 -0.00009 -0.00010 1.94308 A25 1.86165 0.00000 -0.00001 0.00001 0.00000 1.86165 A26 1.97247 0.00000 -0.00002 -0.00003 -0.00005 1.97243 A27 1.87640 0.00001 0.00002 0.00003 0.00005 1.87645 A28 1.91733 0.00000 0.00000 0.00001 0.00000 1.91733 A29 1.89542 -0.00001 -0.00002 -0.00001 -0.00003 1.89539 A30 1.93745 0.00000 0.00004 -0.00001 0.00002 1.93747 A31 1.92193 0.00000 -0.00002 0.00006 0.00003 1.92197 A32 1.89452 0.00000 0.00000 -0.00001 -0.00002 1.89450 A33 1.90858 0.00000 0.00001 -0.00001 0.00001 1.90858 A34 1.87252 0.00000 0.00000 -0.00003 -0.00003 1.87249 A35 1.94021 0.00000 0.00001 -0.00005 -0.00004 1.94017 A36 1.92536 0.00000 0.00000 0.00004 0.00005 1.92541 A37 1.90861 0.00000 -0.00001 0.00000 -0.00002 1.90859 A38 1.92197 0.00000 0.00000 -0.00003 -0.00002 1.92194 A39 1.89448 0.00000 0.00000 0.00003 0.00003 1.89451 A40 1.94019 0.00000 -0.00001 0.00000 -0.00001 1.94018 A41 1.92541 0.00000 0.00001 0.00000 0.00000 1.92541 A42 1.87246 0.00000 0.00002 0.00001 0.00003 1.87249 A43 1.90018 -0.00001 -0.00003 0.00001 -0.00002 1.90016 A44 2.25336 0.00000 0.00002 -0.00001 0.00001 2.25337 A45 2.12945 0.00001 0.00001 0.00000 0.00001 2.12947 A46 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A47 2.25339 0.00000 -0.00004 0.00002 -0.00002 2.25338 A48 2.12946 0.00000 0.00003 -0.00002 0.00001 2.12947 A49 1.96896 0.00000 0.00001 -0.00002 -0.00001 1.96895 D1 -0.00001 0.00000 -0.00004 0.00009 0.00005 0.00004 D2 -3.12858 0.00000 -0.00005 0.00006 0.00001 -3.12857 D3 3.12864 0.00000 -0.00004 0.00001 -0.00003 3.12861 D4 0.00007 0.00000 -0.00004 -0.00003 -0.00007 0.00000 D5 3.12425 0.00000 0.00003 -0.00003 0.00000 3.12424 D6 1.01555 0.00000 -0.00002 0.00005 0.00003 1.01559 D7 -1.01486 0.00001 0.00003 0.00005 0.00008 -1.01478 D8 -0.02984 0.00000 0.00004 -0.00012 -0.00008 -0.02992 D9 -2.13853 0.00000 -0.00001 -0.00003 -0.00004 -2.13857 D10 2.11425 0.00000 0.00003 -0.00003 0.00000 2.11425 D11 -1.01560 0.00000 0.00002 0.00001 0.00003 -1.01557 D12 -3.12430 0.00000 0.00004 0.00001 0.00005 -3.12425 D13 1.01476 0.00000 0.00000 0.00002 0.00002 1.01478 D14 2.13856 0.00000 0.00001 -0.00002 -0.00001 2.13855 D15 0.02985 0.00000 0.00004 -0.00002 0.00001 0.02986 D16 -2.11427 0.00000 -0.00001 -0.00001 -0.00002 -2.11429 D17 1.20444 0.00000 0.00013 -0.00001 0.00012 1.20456 D18 -0.96228 0.00000 0.00010 -0.00003 0.00006 -0.96222 D19 -2.97834 0.00000 0.00016 0.00000 0.00016 -2.97818 D20 -0.93902 0.00000 0.00007 -0.00003 0.00005 -0.93898 D21 -3.10575 0.00000 0.00004 -0.00005 -0.00001 -3.10576 D22 1.16138 0.00000 0.00010 -0.00001 0.00009 1.16146 D23 -3.06112 0.00000 0.00014 0.00002 0.00017 -3.06095 D24 1.05534 0.00000 0.00011 0.00000 0.00011 1.05545 D25 -0.96072 0.00000 0.00017 0.00004 0.00021 -0.96051 D26 3.09428 -0.00001 0.00006 -0.00010 -0.00004 3.09425 D27 -1.14380 -0.00001 0.00005 -0.00011 -0.00007 -1.14387 D28 0.95753 0.00000 0.00005 -0.00007 -0.00002 0.95751 D29 -1.02351 0.00000 0.00009 0.00002 0.00011 -1.02340 D30 1.02160 0.00000 0.00008 0.00001 0.00008 1.02168 D31 3.12292 0.00000 0.00008 0.00005 0.00013 3.12305 D32 1.08624 0.00000 0.00004 -0.00009 -0.00005 1.08619 D33 3.13134 0.00000 0.00003 -0.00010 -0.00008 3.13126 D34 -1.05052 0.00000 0.00003 -0.00006 -0.00003 -1.05055 D35 2.13627 0.00000 -0.00014 0.00010 -0.00004 2.13623 D36 0.00011 0.00000 -0.00014 0.00004 -0.00010 0.00001 D37 -2.08789 0.00001 -0.00012 0.00013 0.00001 -2.08788 D38 0.00003 0.00000 -0.00018 0.00018 0.00000 0.00004 D39 -2.13613 0.00000 -0.00017 0.00012 -0.00006 -2.13619 D40 2.05905 0.00001 -0.00015 0.00021 0.00005 2.05911 D41 -2.05879 -0.00001 -0.00027 0.00001 -0.00027 -2.05905 D42 2.08824 -0.00001 -0.00027 -0.00006 -0.00033 2.08791 D43 0.00024 0.00000 -0.00025 0.00003 -0.00022 0.00002 D44 2.07114 0.00000 0.00014 -0.00015 -0.00001 2.07113 D45 -1.04990 0.00000 0.00035 -0.00025 0.00010 -1.04979 D46 -2.10280 -0.00001 0.00013 -0.00023 -0.00010 -2.10291 D47 1.05935 -0.00001 0.00034 -0.00033 0.00000 1.05935 D48 0.00106 0.00000 0.00018 -0.00006 0.00012 0.00118 D49 -3.11997 0.00000 0.00039 -0.00016 0.00023 -3.11975 D50 0.96214 0.00000 0.00007 0.00000 0.00007 0.96221 D51 3.10574 0.00000 0.00004 -0.00002 0.00002 3.10575 D52 -1.05549 0.00000 0.00006 -0.00003 0.00003 -1.05546 D53 -1.20454 0.00000 0.00005 -0.00009 -0.00004 -1.20458 D54 0.93906 0.00000 0.00002 -0.00012 -0.00010 0.93897 D55 3.06102 0.00000 0.00004 -0.00013 -0.00008 3.06094 D56 2.97814 0.00000 0.00007 -0.00005 0.00003 2.97816 D57 -1.16145 0.00000 0.00004 -0.00007 -0.00003 -1.16148 D58 0.96051 0.00000 0.00006 -0.00008 -0.00002 0.96049 D59 -0.00146 0.00000 0.00025 0.00001 0.00026 -0.00120 D60 3.11943 0.00000 0.00034 -0.00001 0.00033 3.11976 D61 2.10250 0.00000 0.00029 0.00007 0.00036 2.10286 D62 -1.05979 0.00001 0.00038 0.00005 0.00043 -1.05936 D63 -2.07144 0.00000 0.00026 0.00002 0.00028 -2.07116 D64 1.04946 0.00000 0.00035 0.00000 0.00035 1.04981 D65 -0.95755 0.00000 0.00008 -0.00005 0.00003 -0.95752 D66 -3.09433 0.00000 0.00011 -0.00003 0.00008 -3.09425 D67 1.14383 0.00000 0.00008 -0.00004 0.00004 1.14387 D68 1.05050 0.00000 0.00007 -0.00003 0.00004 1.05054 D69 -1.08628 0.00000 0.00009 0.00000 0.00009 -1.08619 D70 -3.13131 0.00000 0.00007 -0.00002 0.00005 -3.13126 D71 -3.12309 0.00000 0.00007 -0.00003 0.00005 -3.12305 D72 1.02331 0.00000 0.00009 0.00000 0.00009 1.02340 D73 -1.02172 0.00000 0.00007 -0.00002 0.00005 -1.02166 D74 0.00002 0.00000 -0.00008 0.00005 -0.00003 0.00000 D75 2.12586 0.00000 -0.00009 0.00002 -0.00008 2.12579 D76 -2.08235 0.00000 -0.00007 0.00002 -0.00005 -2.08240 D77 -2.12577 0.00000 -0.00007 0.00002 -0.00005 -2.12581 D78 0.00008 0.00000 -0.00008 -0.00002 -0.00010 -0.00002 D79 2.07505 0.00000 -0.00006 -0.00001 -0.00007 2.07498 D80 2.08238 0.00000 -0.00007 0.00006 -0.00002 2.08237 D81 -2.07496 0.00000 -0.00009 0.00002 -0.00007 -2.07503 D82 0.00001 0.00000 -0.00007 0.00003 -0.00004 -0.00003 D83 0.00228 0.00000 -0.00014 -0.00005 -0.00020 0.00209 D84 -3.12037 0.00000 -0.00023 -0.00003 -0.00026 -3.12063 D85 -0.00212 0.00000 -0.00003 0.00008 0.00005 -0.00207 D86 3.12066 0.00000 -0.00022 0.00017 -0.00005 3.12061 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-2.082693D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3194 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0713 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5164 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0713 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5164 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0798 -DE/DX = 0.0 ! ! R7 R(5,7) 1.5528 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5524 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0809 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5354 -DE/DX = 0.0 ! ! R11 R(7,20) 1.5162 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0809 -DE/DX = 0.0 ! ! R13 R(9,11) 1.5528 -DE/DX = 0.0 ! ! R14 R(9,19) 1.5161 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0798 -DE/DX = 0.0 ! ! R16 R(11,16) 1.5524 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0832 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0814 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5586 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0832 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0814 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3841 -DE/DX = 0.0 ! ! R23 R(19,22) 1.1894 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3842 -DE/DX = 0.0 ! ! R25 R(20,23) 1.1894 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.2479 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.7174 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.0304 -DE/DX = 0.0 ! ! A4 A(1,2,4) 124.2428 -DE/DX = 0.0 ! ! A5 A(1,2,11) 114.717 -DE/DX = 0.0 ! ! A6 A(4,2,11) 121.0359 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.0067 -DE/DX = 0.0 ! ! A8 A(1,5,7) 106.6638 -DE/DX = 0.0 ! ! A9 A(1,5,13) 107.509 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.8586 -DE/DX = 0.0 ! ! A11 A(6,5,13) 111.0104 -DE/DX = 0.0 ! ! A12 A(7,5,13) 108.6031 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.5987 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.8066 -DE/DX = 0.0 ! ! A15 A(5,7,20) 111.3413 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.5705 -DE/DX = 0.0 ! ! A17 A(8,7,20) 108.7366 -DE/DX = 0.0 ! ! A18 A(9,7,20) 104.7212 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.571 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.8032 -DE/DX = 0.0 ! ! A21 A(7,9,19) 104.7227 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5968 -DE/DX = 0.0 ! ! A23 A(10,9,19) 108.7454 -DE/DX = 0.0 ! ! A24 A(11,9,19) 111.336 -DE/DX = 0.0 ! ! A25 A(2,11,9) 106.6649 -DE/DX = 0.0 ! ! A26 A(2,11,12) 113.0144 -DE/DX = 0.0 ! ! A27 A(2,11,16) 107.51 -DE/DX = 0.0 ! ! A28 A(9,11,12) 109.8549 -DE/DX = 0.0 ! ! A29 A(9,11,16) 108.5998 -DE/DX = 0.0 ! ! A30 A(12,11,16) 111.0075 -DE/DX = 0.0 ! ! A31 A(5,13,14) 110.1186 -DE/DX = 0.0 ! ! A32 A(5,13,15) 108.5477 -DE/DX = 0.0 ! ! A33 A(5,13,16) 109.3535 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.2874 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.1658 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.3152 -DE/DX = 0.0 ! ! A37 A(11,16,13) 109.3553 -DE/DX = 0.0 ! ! A38 A(11,16,17) 110.1205 -DE/DX = 0.0 ! ! A39 A(11,16,18) 108.5459 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.1649 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.3177 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.2838 -DE/DX = 0.0 ! ! A43 A(9,19,21) 108.8725 -DE/DX = 0.0 ! ! A44 A(9,19,22) 129.1082 -DE/DX = 0.0 ! ! A45 A(21,19,22) 122.0087 -DE/DX = 0.0 ! ! A46 A(7,20,21) 108.8705 -DE/DX = 0.0 ! ! A47 A(7,20,23) 129.11 -DE/DX = 0.0 ! ! A48 A(21,20,23) 122.009 -DE/DX = 0.0 ! ! A49 A(19,21,20) 112.8129 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0005 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) -179.2545 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 179.2577 -DE/DX = 0.0 ! ! D4 D(5,1,2,11) 0.0037 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 179.0061 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 58.187 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) -58.1469 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -1.7094 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -122.5286 -DE/DX = 0.0 ! ! D10 D(3,1,5,13) 121.1375 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) -58.1893 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) -179.0093 -DE/DX = 0.0 ! ! D13 D(1,2,11,16) 58.1417 -DE/DX = 0.0 ! ! D14 D(4,2,11,9) 122.5304 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) 1.7104 -DE/DX = 0.0 ! ! D16 D(4,2,11,16) -121.1385 -DE/DX = 0.0 ! ! D17 D(1,5,7,8) 69.0094 -DE/DX = 0.0 ! ! D18 D(1,5,7,9) -55.1348 -DE/DX = 0.0 ! ! D19 D(1,5,7,20) -170.6465 -DE/DX = 0.0 ! ! D20 D(6,5,7,8) -53.802 -DE/DX = 0.0 ! ! D21 D(6,5,7,9) -177.9462 -DE/DX = 0.0 ! ! D22 D(6,5,7,20) 66.5421 -DE/DX = 0.0 ! ! D23 D(13,5,7,8) -175.389 -DE/DX = 0.0 ! ! D24 D(13,5,7,9) 60.4668 -DE/DX = 0.0 ! ! D25 D(13,5,7,20) -55.0449 -DE/DX = 0.0 ! ! D26 D(1,5,13,14) 177.2894 -DE/DX = 0.0 ! ! D27 D(1,5,13,15) -65.5348 -DE/DX = 0.0 ! ! D28 D(1,5,13,16) 54.8622 -DE/DX = 0.0 ! ! D29 D(6,5,13,14) -58.6425 -DE/DX = 0.0 ! ! D30 D(6,5,13,15) 58.5332 -DE/DX = 0.0 ! ! D31 D(6,5,13,16) 178.9303 -DE/DX = 0.0 ! ! D32 D(7,5,13,14) 62.2368 -DE/DX = 0.0 ! ! D33 D(7,5,13,15) 179.4126 -DE/DX = 0.0 ! ! D34 D(7,5,13,16) -60.1904 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 122.3995 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) 0.0064 -DE/DX = 0.0 ! ! D37 D(5,7,9,19) -119.6272 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 0.0018 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -122.3913 -DE/DX = 0.0 ! ! D40 D(8,7,9,19) 117.9751 -DE/DX = 0.0 ! ! D41 D(20,7,9,10) -117.9597 -DE/DX = 0.0 ! ! D42 D(20,7,9,11) 119.6472 -DE/DX = 0.0 ! ! D43 D(20,7,9,19) 0.0135 -DE/DX = 0.0 ! ! D44 D(5,7,20,21) 118.6674 -DE/DX = 0.0 ! ! D45 D(5,7,20,23) -60.1546 -DE/DX = 0.0 ! ! D46 D(8,7,20,21) -120.4817 -DE/DX = 0.0 ! ! D47 D(8,7,20,23) 60.6963 -DE/DX = 0.0 ! ! D48 D(9,7,20,21) 0.0606 -DE/DX = 0.0 ! ! D49 D(9,7,20,23) -178.7614 -DE/DX = 0.0 ! ! D50 D(7,9,11,2) 55.1264 -DE/DX = 0.0 ! ! D51 D(7,9,11,12) 177.9457 -DE/DX = 0.0 ! ! D52 D(7,9,11,16) -60.4752 -DE/DX = 0.0 ! ! D53 D(10,9,11,2) -69.0149 -DE/DX = 0.0 ! ! D54 D(10,9,11,12) 53.8044 -DE/DX = 0.0 ! ! D55 D(10,9,11,16) 175.3835 -DE/DX = 0.0 ! ! D56 D(19,9,11,2) 170.6347 -DE/DX = 0.0 ! ! D57 D(19,9,11,12) -66.546 -DE/DX = 0.0 ! ! D58 D(19,9,11,16) 55.0331 -DE/DX = 0.0 ! ! D59 D(7,9,19,21) -0.0837 -DE/DX = 0.0 ! ! D60 D(7,9,19,22) 178.7304 -DE/DX = 0.0 ! ! D61 D(10,9,19,21) 120.4645 -DE/DX = 0.0 ! ! D62 D(10,9,19,22) -60.7214 -DE/DX = 0.0 ! ! D63 D(11,9,19,21) -118.6846 -DE/DX = 0.0 ! ! D64 D(11,9,19,22) 60.1295 -DE/DX = 0.0 ! ! D65 D(2,11,16,13) -54.8636 -DE/DX = 0.0 ! ! D66 D(2,11,16,17) -177.2921 -DE/DX = 0.0 ! ! D67 D(2,11,16,18) 65.5364 -DE/DX = 0.0 ! ! D68 D(9,11,16,13) 60.1891 -DE/DX = 0.0 ! ! D69 D(9,11,16,17) -62.2394 -DE/DX = 0.0 ! ! D70 D(9,11,16,18) -179.4109 -DE/DX = 0.0 ! ! D71 D(12,11,16,13) -178.9401 -DE/DX = 0.0 ! ! D72 D(12,11,16,17) 58.6314 -DE/DX = 0.0 ! ! D73 D(12,11,16,18) -58.5401 -DE/DX = 0.0 ! ! D74 D(5,13,16,11) 0.0013 -DE/DX = 0.0 ! ! D75 D(5,13,16,17) 121.803 -DE/DX = 0.0 ! ! D76 D(5,13,16,18) -119.3098 -DE/DX = 0.0 ! ! D77 D(14,13,16,11) -121.7974 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0043 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.8916 -DE/DX = 0.0 ! ! D80 D(15,13,16,11) 119.3118 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.8865 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0008 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) 0.1308 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) -178.7841 -DE/DX = 0.0 ! ! D85 D(7,20,21,19) -0.1215 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) 178.8005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081895 -1.138264 0.720735 2 6 0 -1.401714 -1.336991 -0.543832 3 1 0 -1.046081 -1.910724 1.462109 4 1 0 -1.658147 -2.291100 -0.957997 5 6 0 -0.739444 0.297076 1.070161 6 1 0 -0.498830 0.431368 2.114191 7 6 0 -1.980711 1.153632 0.700518 8 1 0 -2.793572 0.924023 1.374996 9 6 0 -2.352807 0.922484 -0.771026 10 1 0 -3.366763 0.567988 -0.891828 11 6 0 -1.366568 -0.092677 -1.409850 12 1 0 -1.649042 -0.283322 -2.434441 13 6 0 0.446573 0.727723 0.165769 14 1 0 0.695908 1.766073 0.347606 15 1 0 1.313279 0.137901 0.431038 16 6 0 0.068818 0.492933 -1.328044 17 1 0 0.128642 1.413439 -1.895927 18 1 0 0.753509 -0.210017 -1.782488 19 6 0 -2.233994 2.288624 -1.417679 20 6 0 -1.675466 2.635913 0.792493 21 8 0 -1.845580 3.206397 -0.457107 22 8 0 -2.405788 2.598790 -2.552993 23 8 0 -1.322882 3.272360 1.733377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319434 0.000000 3 H 1.071266 2.116469 0.000000 4 H 2.116420 1.071267 2.525118 0.000000 5 C 1.516435 2.390346 2.263190 3.414102 0.000000 6 H 2.178401 3.317737 2.492005 4.265464 1.079781 7 C 2.461924 2.843739 3.292997 3.836783 1.552762 8 H 2.758791 3.275875 3.331232 4.131472 2.169201 9 C 2.843810 2.461996 3.836860 3.293119 2.526667 10 H 3.276015 2.758888 4.131658 3.331386 3.290228 11 C 2.390331 1.516424 3.414111 2.263240 2.587595 12 H 3.317788 2.178484 4.265571 2.492216 3.666943 13 C 2.475098 2.860550 3.296955 3.847855 1.552423 14 H 3.425637 3.850155 4.218469 4.868966 2.177217 15 H 2.729356 3.239887 3.290372 4.081524 2.155803 16 C 2.860496 2.475091 3.847793 3.296996 2.538313 17 H 3.850131 3.425641 4.868925 4.218523 3.285957 18 H 3.239826 2.729345 4.081462 3.290406 3.259395 19 C 4.200441 3.821176 5.228655 4.638618 3.519842 20 C 3.821242 4.200557 4.638579 5.228764 2.534442 21 O 4.565809 4.565843 5.523361 5.523450 3.467021 22 O 5.141552 4.531585 6.189148 5.197499 4.604545 23 O 4.531791 5.141792 5.197554 6.189345 3.103639 6 7 8 9 10 6 H 0.000000 7 C 2.171659 0.000000 8 H 2.460682 1.080918 0.000000 9 C 3.464520 1.535360 2.190819 0.000000 10 H 4.156904 2.190819 2.365122 1.080910 0.000000 11 C 3.666940 2.526680 3.290195 1.552841 2.169240 12 H 4.745927 3.464508 4.156855 2.171682 2.460680 13 C 2.185855 2.521719 3.464001 2.958386 3.960500 14 H 2.515882 2.768379 3.733772 3.355242 4.413264 15 H 2.490555 3.457557 4.286639 3.937096 4.882391 16 C 3.489268 2.958405 3.960498 2.521716 3.463976 17 H 4.176030 3.355354 4.413366 2.768398 3.733746 18 H 4.142925 3.937108 4.882370 3.457574 4.286631 19 C 4.351355 2.416427 3.158211 1.516118 2.126093 20 C 2.826902 1.516176 2.126038 2.416448 3.158122 21 O 4.015731 2.360551 3.076446 2.360526 3.076391 22 O 5.487878 3.585318 4.287693 2.447082 2.794118 23 O 2.982502 2.447150 2.793932 3.585345 4.287515 11 12 13 14 15 11 C 0.000000 12 H 1.079780 0.000000 13 C 2.538328 3.489256 0.000000 14 H 3.285941 4.175955 1.083238 0.000000 15 H 3.259389 4.142916 1.081405 1.743288 0.000000 16 C 1.552406 2.185802 1.558622 2.195890 2.183827 17 H 2.177225 2.515782 2.195877 2.340850 2.906050 18 H 2.155772 2.490516 2.183866 2.906123 2.309564 19 C 2.534380 2.826815 3.482694 3.460291 4.541642 20 C 3.520076 4.351521 2.921818 2.564754 3.911945 21 O 3.467140 4.015796 3.433040 3.030059 4.492534 22 O 3.103344 2.982162 4.362169 4.327517 5.365806 23 O 4.604917 5.488167 3.473262 2.874853 4.297705 16 17 18 19 20 16 C 0.000000 17 H 1.083237 0.000000 18 H 1.081416 1.743255 0.000000 19 C 2.921555 2.564511 3.911709 0.000000 20 C 3.483040 3.460758 4.542000 2.305953 0.000000 21 O 3.433124 3.030256 4.492637 1.384150 1.384157 22 O 3.472579 2.874044 4.297003 1.189392 3.424474 23 O 4.362837 4.328320 5.366532 3.424473 1.189388 21 22 23 21 O 0.000000 22 O 2.252944 0.000000 23 O 2.252951 4.472063 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335337 0.660182 -0.647200 2 6 0 -2.335542 -0.659251 -0.647509 3 1 0 -3.134931 1.263277 -1.027379 4 1 0 -3.135376 -1.261841 -1.027988 5 6 0 -1.099020 1.293936 -0.039375 6 1 0 -1.120121 2.373110 -0.068787 7 6 0 0.115788 0.767804 -0.850853 8 1 0 0.092479 1.182859 -1.848636 9 6 0 0.115629 -0.767555 -0.851121 10 1 0 0.092267 -1.182262 -1.849038 11 6 0 -1.099466 -1.293659 -0.039903 12 1 0 -1.120788 -2.372817 -0.069704 13 6 0 -0.979910 0.779133 1.420354 14 1 0 -0.080823 1.169989 1.881090 15 1 0 -1.820809 1.154615 1.987222 16 6 0 -0.980200 -0.779489 1.420017 17 1 0 -0.081288 -1.170861 1.880655 18 1 0 -1.821241 -1.154950 1.986708 19 6 0 1.426328 -1.153114 -0.193832 20 6 0 1.426781 1.152840 -0.193711 21 8 0 2.111914 -0.000294 0.148000 22 8 0 1.856059 -2.236265 0.044428 23 8 0 1.857067 2.235798 0.044405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784453 0.9302650 0.6866626 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53633 -20.47975 -20.47927 -11.35747 -11.35650 Alpha occ. eigenvalues -- -11.22238 -11.22197 -11.21105 -11.20988 -11.19221 Alpha occ. eigenvalues -- -11.19216 -11.18710 -11.18677 -1.51591 -1.44890 Alpha occ. eigenvalues -- -1.39693 -1.21005 -1.08760 -1.06660 -1.03901 Alpha occ. eigenvalues -- -0.93999 -0.87615 -0.86613 -0.83384 -0.78333 Alpha occ. eigenvalues -- -0.74281 -0.70982 -0.70609 -0.68738 -0.66311 Alpha occ. eigenvalues -- -0.64121 -0.62272 -0.61988 -0.60330 -0.59051 Alpha occ. eigenvalues -- -0.57055 -0.56901 -0.56756 -0.53955 -0.52673 Alpha occ. eigenvalues -- -0.47812 -0.47331 -0.46666 -0.45807 -0.45573 Alpha occ. eigenvalues -- -0.42765 -0.37742 Alpha virt. eigenvalues -- 0.13892 0.16422 0.16708 0.23647 0.26437 Alpha virt. eigenvalues -- 0.28208 0.29983 0.30548 0.32360 0.32525 Alpha virt. eigenvalues -- 0.34314 0.35472 0.35657 0.36265 0.37109 Alpha virt. eigenvalues -- 0.37883 0.40179 0.41100 0.41130 0.45229 Alpha virt. eigenvalues -- 0.45906 0.48962 0.55490 0.57979 0.59784 Alpha virt. eigenvalues -- 0.64542 0.65894 0.68169 0.83367 0.88301 Alpha virt. eigenvalues -- 0.91582 0.95886 0.96918 0.97534 0.98831 Alpha virt. eigenvalues -- 0.99058 1.00256 1.01519 1.04121 1.04567 Alpha virt. eigenvalues -- 1.04791 1.06050 1.07665 1.09347 1.11446 Alpha virt. eigenvalues -- 1.13324 1.16853 1.17322 1.19459 1.23346 Alpha virt. eigenvalues -- 1.23797 1.27256 1.29413 1.29669 1.30705 Alpha virt. eigenvalues -- 1.33073 1.33763 1.34106 1.37081 1.38641 Alpha virt. eigenvalues -- 1.40622 1.40809 1.41193 1.49283 1.61280 Alpha virt. eigenvalues -- 1.63634 1.68007 1.68047 1.79575 1.79937 Alpha virt. eigenvalues -- 1.82107 1.89053 1.90313 1.95177 1.97148 Alpha virt. eigenvalues -- 1.98687 2.03819 2.04361 2.07786 2.17238 Alpha virt. eigenvalues -- 2.25957 2.27015 2.44680 2.56448 2.76347 Alpha virt. eigenvalues -- 2.87921 3.41979 3.55613 3.69112 3.91145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.362578 0.484426 0.404489 -0.033196 0.284142 -0.029939 2 C 0.484426 5.362558 -0.033187 0.404487 -0.101251 0.002982 3 H 0.404489 -0.033187 0.409612 -0.001313 -0.027211 -0.001700 4 H -0.033196 0.404487 -0.001313 0.409615 0.002664 -0.000031 5 C 0.284142 -0.101251 -0.027211 0.002664 5.691364 0.410208 6 H -0.029939 0.002982 -0.001700 -0.000031 0.410208 0.427121 7 C -0.110458 0.004642 0.001450 0.000059 0.181739 -0.040356 8 H -0.003210 0.001007 0.000061 -0.000003 -0.024431 -0.001041 9 C 0.004638 -0.110443 0.000059 0.001450 -0.045691 0.003071 10 H 0.001006 -0.003208 -0.000003 0.000060 0.001659 -0.000031 11 C -0.101245 0.284134 0.002663 -0.027204 -0.079510 -0.000359 12 H 0.002981 -0.029926 -0.000031 -0.001699 -0.000359 0.000005 13 C -0.114077 0.009027 0.000870 0.000005 0.248271 -0.028618 14 H 0.004539 -0.000258 -0.000012 0.000001 -0.043078 -0.001387 15 H -0.001521 0.001019 0.000112 -0.000006 -0.042266 -0.001790 16 C 0.009020 -0.114079 0.000005 0.000870 -0.063450 0.002576 17 H -0.000258 0.004539 0.000001 -0.000012 0.003059 -0.000038 18 H 0.001020 -0.001522 -0.000006 0.000112 0.003096 -0.000044 19 C -0.000467 0.005016 0.000002 -0.000021 0.006063 -0.000083 20 C 0.005015 -0.000467 -0.000021 0.000002 -0.055594 -0.000232 21 O -0.000050 -0.000050 0.000000 0.000000 0.001358 0.000034 22 O 0.000000 -0.000002 0.000000 0.000000 -0.000017 0.000000 23 O -0.000002 0.000000 0.000000 0.000000 0.003029 0.002050 7 8 9 10 11 12 1 C -0.110458 -0.003210 0.004638 0.001006 -0.101245 0.002981 2 C 0.004642 0.001007 -0.110443 -0.003208 0.284134 -0.029926 3 H 0.001450 0.000061 0.000059 -0.000003 0.002663 -0.000031 4 H 0.000059 -0.000003 0.001450 0.000060 -0.027204 -0.001699 5 C 0.181739 -0.024431 -0.045691 0.001659 -0.079510 -0.000359 6 H -0.040356 -0.001041 0.003071 -0.000031 -0.000359 0.000005 7 C 6.225638 0.393495 0.038276 -0.030805 -0.045691 0.003071 8 H 0.393495 0.393312 -0.030806 -0.001600 0.001659 -0.000031 9 C 0.038276 -0.030806 6.225705 0.393502 0.181751 -0.040355 10 H -0.030805 -0.001600 0.393502 0.393285 -0.024426 -0.001041 11 C -0.045691 0.001659 0.181751 -0.024426 5.691327 0.410202 12 H 0.003071 -0.000031 -0.040355 -0.001041 0.410202 0.427112 13 C -0.103738 0.002599 0.004536 -0.000096 -0.063450 0.002576 14 H -0.002932 0.000015 0.000771 -0.000004 0.003059 -0.000038 15 H 0.004039 -0.000029 -0.000262 0.000002 0.003097 -0.000044 16 C 0.004542 -0.000096 -0.103733 0.002599 0.248266 -0.028626 17 H 0.000771 -0.000004 -0.002936 0.000015 -0.043071 -0.001387 18 H -0.000262 0.000002 0.004040 -0.000029 -0.042271 -0.001790 19 C -0.060690 0.002613 0.088425 -0.031297 -0.055599 -0.000232 20 C 0.088470 -0.031307 -0.060680 0.002613 0.006060 -0.000083 21 O -0.099219 0.001282 -0.099227 0.001281 0.001360 0.000034 22 O 0.002385 -0.000005 -0.084333 -0.000254 0.003033 0.002052 23 O -0.084317 -0.000254 0.002385 -0.000005 -0.000017 0.000000 13 14 15 16 17 18 1 C -0.114077 0.004539 -0.001521 0.009020 -0.000258 0.001020 2 C 0.009027 -0.000258 0.001019 -0.114079 0.004539 -0.001522 3 H 0.000870 -0.000012 0.000112 0.000005 0.000001 -0.000006 4 H 0.000005 0.000001 -0.000006 0.000870 -0.000012 0.000112 5 C 0.248271 -0.043078 -0.042266 -0.063450 0.003059 0.003096 6 H -0.028618 -0.001387 -0.001790 0.002576 -0.000038 -0.000044 7 C -0.103738 -0.002932 0.004039 0.004542 0.000771 -0.000262 8 H 0.002599 0.000015 -0.000029 -0.000096 -0.000004 0.000002 9 C 0.004536 0.000771 -0.000262 -0.103733 -0.002936 0.004040 10 H -0.000096 -0.000004 0.000002 0.002599 0.000015 -0.000029 11 C -0.063450 0.003059 0.003097 0.248266 -0.043071 -0.042271 12 H 0.002576 -0.000038 -0.000044 -0.028626 -0.001387 -0.001790 13 C 5.508024 0.387286 0.396544 0.225143 -0.040381 -0.038646 14 H 0.387286 0.472698 -0.020969 -0.040381 -0.002356 0.001697 15 H 0.396544 -0.020969 0.463925 -0.038651 0.001697 -0.004126 16 C 0.225143 -0.040381 -0.038651 5.508088 0.387276 0.396546 17 H -0.040381 -0.002356 0.001697 0.387276 0.472678 -0.020973 18 H -0.038646 0.001697 -0.004126 0.396546 -0.020973 0.463931 19 C 0.002223 -0.000337 0.000009 -0.008883 0.003632 -0.000089 20 C -0.008868 0.003626 -0.000089 0.002222 -0.000337 0.000009 21 O 0.000554 -0.000240 0.000005 0.000553 -0.000242 0.000005 22 O 0.000025 -0.000002 0.000000 -0.001755 0.001274 -0.000007 23 O -0.001750 0.001268 -0.000007 0.000025 -0.000002 0.000000 19 20 21 22 23 1 C -0.000467 0.005015 -0.000050 0.000000 -0.000002 2 C 0.005016 -0.000467 -0.000050 -0.000002 0.000000 3 H 0.000002 -0.000021 0.000000 0.000000 0.000000 4 H -0.000021 0.000002 0.000000 0.000000 0.000000 5 C 0.006063 -0.055594 0.001358 -0.000017 0.003029 6 H -0.000083 -0.000232 0.000034 0.000000 0.002050 7 C -0.060690 0.088470 -0.099219 0.002385 -0.084317 8 H 0.002613 -0.031307 0.001282 -0.000005 -0.000254 9 C 0.088425 -0.060680 -0.099227 -0.084333 0.002385 10 H -0.031297 0.002613 0.001281 -0.000254 -0.000005 11 C -0.055599 0.006060 0.001360 0.003033 -0.000017 12 H -0.000232 -0.000083 0.000034 0.002052 0.000000 13 C 0.002223 -0.008868 0.000554 0.000025 -0.001750 14 H -0.000337 0.003626 -0.000240 -0.000002 0.001268 15 H 0.000009 -0.000089 0.000005 0.000000 -0.000007 16 C -0.008883 0.002222 0.000553 -0.001755 0.000025 17 H 0.003632 -0.000337 -0.000242 0.001274 -0.000002 18 H -0.000089 0.000009 0.000005 -0.000007 0.000000 19 C 4.444134 -0.075655 0.180528 0.571642 -0.001195 20 C -0.075655 4.444123 0.180501 -0.001195 0.571655 21 O 0.180528 0.180501 8.636603 -0.046927 -0.046927 22 O 0.571642 -0.001195 -0.046927 8.122212 -0.000002 23 O -0.001195 0.571655 -0.046927 -0.000002 8.122176 Mulliken charges: 1 1 C -0.169432 2 C -0.169443 3 H 0.244159 4 H 0.244158 5 C -0.353796 6 H 0.257602 7 C -0.370108 8 H 0.296773 9 C -0.370142 10 H 0.296778 11 C -0.353769 12 H 0.257608 13 C -0.388060 14 H 0.237032 15 H 0.239312 16 C -0.388076 17 H 0.237051 18 H 0.239309 19 C 0.930263 20 C 0.930234 21 O -0.711216 22 O -0.568127 23 O -0.568112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074727 2 C 0.074715 5 C -0.096194 7 C -0.073335 9 C -0.073364 11 C -0.096160 13 C 0.088285 16 C 0.088284 19 C 0.930263 20 C 0.930234 21 O -0.711216 22 O -0.568127 23 O -0.568112 Electronic spatial extent (au): = 1810.7541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5147 Y= 0.0010 Z= -1.8406 Tot= 5.8137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2765 YY= -85.8429 ZZ= -71.6380 XY= -0.0014 XZ= -2.7296 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3574 YY= -4.9238 ZZ= 9.2812 XY= -0.0014 XZ= -2.7296 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9510 YYY= 0.0146 ZZZ= 0.4049 XYY= -31.5950 XXY= -0.0103 XXZ= -10.0724 XZZ= 9.7036 YZZ= -0.0027 YYZ= -4.6750 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.5180 YYYY= -856.7285 ZZZZ= -362.2611 XXXY= -0.0320 XXXZ= 7.1615 YYYX= -0.0042 YYYZ= 0.0012 ZZZX= -7.1128 ZZZY= 0.0032 XXYY= -366.4159 XXZZ= -244.9462 YYZZ= -180.5210 XXYZ= 0.0021 YYXZ= -0.7887 ZZXY= 0.0050 N-N= 8.384597681704D+02 E-N=-3.094201539229D+03 KE= 6.046334614428D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RHF|3-21G|C10H10O3|CYK13|16-Oct-20 15|0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||4 -1-3 exo||0,1|C,-1.0818952257,-1.1382644295,0.7207345525|C,-1.40171407 86,-1.3369914593,-0.5438320349|H,-1.0460805759,-1.9107235622,1.4621086 527|H,-1.6581465627,-2.291099954,-0.95799689|C,-0.7394439584,0.2970761 343,1.0701611248|H,-0.4988304826,0.4313682947,2.1141905325|C,-1.980711 1789,1.1536324187,0.7005184462|H,-2.7935724658,0.9240232717,1.37499592 57|C,-2.3528074414,0.9224843382,-0.7710263034|H,-3.3667627723,0.567988 0328,-0.8918282301|C,-1.36656813,-0.0926765102,-1.4098497874|H,-1.6490 423112,-0.2833223137,-2.4344412519|C,0.4465730058,0.7277228599,0.16576 89872|H,0.6959082446,1.7660734628,0.3476056585|H,1.3132792547,0.137901 4356,0.4310382234|C,0.0688179086,0.492932932,-1.3280439678|H,0.1286421 975,1.4134391965,-1.8959265406|H,0.7535089108,-0.2100172731,-1.7824878 251|C,-2.2339936086,2.2886241726,-1.4176788369|C,-1.6754660646,2.63591 31369,0.7924927924|O,-1.8455800283,3.2063971033,-0.4571072491|O,-2.405 7880533,2.5987896767,-2.5529926956|O,-1.3228820637,3.2723604553,1.7333 772867||Version=EM64W-G09RevD.01|State=1-A|HF=-605.7187354|RMSD=8.841e -009|RMSF=1.521e-005|Dipole=-0.0154985,-2.2589259,0.3588121|Quadrupole =6.4902466,-3.5514633,-2.9387833,0.8994525,-2.7051973,-0.24525|PG=C01 [X(C10H10O3)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:08:29 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" --------- 4-1-3 exo --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0818952257,-1.1382644295,0.7207345525 C,0,-1.4017140786,-1.3369914593,-0.5438320349 H,0,-1.0460805759,-1.9107235622,1.4621086527 H,0,-1.6581465627,-2.291099954,-0.95799689 C,0,-0.7394439584,0.2970761343,1.0701611248 H,0,-0.4988304826,0.4313682947,2.1141905325 C,0,-1.9807111789,1.1536324187,0.7005184462 H,0,-2.7935724658,0.9240232717,1.3749959257 C,0,-2.3528074414,0.9224843382,-0.7710263034 H,0,-3.3667627723,0.5679880328,-0.8918282301 C,0,-1.36656813,-0.0926765102,-1.4098497874 H,0,-1.6490423112,-0.2833223137,-2.4344412519 C,0,0.4465730058,0.7277228599,0.1657689872 H,0,0.6959082446,1.7660734628,0.3476056585 H,0,1.3132792547,0.1379014356,0.4310382234 C,0,0.0688179086,0.492932932,-1.3280439678 H,0,0.1286421975,1.4134391965,-1.8959265406 H,0,0.7535089108,-0.2100172731,-1.7824878251 C,0,-2.2339936086,2.2886241726,-1.4176788369 C,0,-1.6754660646,2.6359131369,0.7924927924 O,0,-1.8455800283,3.2063971033,-0.4571072491 O,0,-2.4057880533,2.5987896767,-2.5529926956 O,0,-1.3228820637,3.2723604553,1.7333772867 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3194 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0713 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5164 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0713 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.5164 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0798 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.5528 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.5524 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0809 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5354 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.5162 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0809 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.5528 calculate D2E/DX2 analytically ! ! R14 R(9,19) 1.5161 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.5524 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0832 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5586 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0832 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0814 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3841 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.1894 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3842 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.1894 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.2479 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.7174 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.0304 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 124.2428 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 114.717 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 121.0359 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.0067 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 106.6638 calculate D2E/DX2 analytically ! ! A9 A(1,5,13) 107.509 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.8586 calculate D2E/DX2 analytically ! ! A11 A(6,5,13) 111.0104 calculate D2E/DX2 analytically ! ! A12 A(7,5,13) 108.6031 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.5987 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 109.8066 calculate D2E/DX2 analytically ! ! A15 A(5,7,20) 111.3413 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 112.5705 calculate D2E/DX2 analytically ! ! A17 A(8,7,20) 108.7366 calculate D2E/DX2 analytically ! ! A18 A(9,7,20) 104.7212 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.571 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.8032 calculate D2E/DX2 analytically ! ! A21 A(7,9,19) 104.7227 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.5968 calculate D2E/DX2 analytically ! ! A23 A(10,9,19) 108.7454 calculate D2E/DX2 analytically ! ! A24 A(11,9,19) 111.336 calculate D2E/DX2 analytically ! ! A25 A(2,11,9) 106.6649 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 113.0144 calculate D2E/DX2 analytically ! ! A27 A(2,11,16) 107.51 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 109.8549 calculate D2E/DX2 analytically ! ! A29 A(9,11,16) 108.5998 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 111.0075 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 110.1186 calculate D2E/DX2 analytically ! ! A32 A(5,13,15) 108.5477 calculate D2E/DX2 analytically ! ! A33 A(5,13,16) 109.3535 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.2874 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.1658 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.3152 calculate D2E/DX2 analytically ! ! A37 A(11,16,13) 109.3553 calculate D2E/DX2 analytically ! ! A38 A(11,16,17) 110.1205 calculate D2E/DX2 analytically ! ! A39 A(11,16,18) 108.5459 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.1649 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.3177 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.2838 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 108.8725 calculate D2E/DX2 analytically ! ! A44 A(9,19,22) 129.1082 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 122.0087 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 108.8705 calculate D2E/DX2 analytically ! ! A47 A(7,20,23) 129.11 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 122.009 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 112.8129 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) -179.2545 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 179.2577 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,11) 0.0037 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 179.0061 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 58.187 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,13) -58.1469 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -1.7094 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -122.5286 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,13) 121.1375 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,9) -58.1893 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) -179.0093 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,16) 58.1417 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,9) 122.5304 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) 1.7104 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,16) -121.1385 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,8) 69.0094 calculate D2E/DX2 analytically ! ! D18 D(1,5,7,9) -55.1348 calculate D2E/DX2 analytically ! ! D19 D(1,5,7,20) -170.6465 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,8) -53.802 calculate D2E/DX2 analytically ! ! D21 D(6,5,7,9) -177.9462 calculate D2E/DX2 analytically ! ! D22 D(6,5,7,20) 66.5421 calculate D2E/DX2 analytically ! ! D23 D(13,5,7,8) -175.389 calculate D2E/DX2 analytically ! ! D24 D(13,5,7,9) 60.4668 calculate D2E/DX2 analytically ! ! D25 D(13,5,7,20) -55.0449 calculate D2E/DX2 analytically ! ! D26 D(1,5,13,14) 177.2894 calculate D2E/DX2 analytically ! ! D27 D(1,5,13,15) -65.5348 calculate D2E/DX2 analytically ! ! D28 D(1,5,13,16) 54.8622 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,14) -58.6425 calculate D2E/DX2 analytically ! ! D30 D(6,5,13,15) 58.5332 calculate D2E/DX2 analytically ! ! D31 D(6,5,13,16) 178.9303 calculate D2E/DX2 analytically ! ! D32 D(7,5,13,14) 62.2368 calculate D2E/DX2 analytically ! ! D33 D(7,5,13,15) 179.4126 calculate D2E/DX2 analytically ! ! D34 D(7,5,13,16) -60.1904 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 122.3995 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) 0.0064 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,19) -119.6272 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 0.0018 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -122.3913 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,19) 117.9751 calculate D2E/DX2 analytically ! ! D41 D(20,7,9,10) -117.9597 calculate D2E/DX2 analytically ! ! D42 D(20,7,9,11) 119.6472 calculate D2E/DX2 analytically ! ! D43 D(20,7,9,19) 0.0135 calculate D2E/DX2 analytically ! ! D44 D(5,7,20,21) 118.6674 calculate D2E/DX2 analytically ! ! D45 D(5,7,20,23) -60.1546 calculate D2E/DX2 analytically ! ! D46 D(8,7,20,21) -120.4817 calculate D2E/DX2 analytically ! ! D47 D(8,7,20,23) 60.6963 calculate D2E/DX2 analytically ! ! D48 D(9,7,20,21) 0.0606 calculate D2E/DX2 analytically ! ! D49 D(9,7,20,23) -178.7614 calculate D2E/DX2 analytically ! ! D50 D(7,9,11,2) 55.1264 calculate D2E/DX2 analytically ! ! D51 D(7,9,11,12) 177.9457 calculate D2E/DX2 analytically ! ! D52 D(7,9,11,16) -60.4752 calculate D2E/DX2 analytically ! ! D53 D(10,9,11,2) -69.0149 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,12) 53.8044 calculate D2E/DX2 analytically ! ! D55 D(10,9,11,16) 175.3835 calculate D2E/DX2 analytically ! ! D56 D(19,9,11,2) 170.6347 calculate D2E/DX2 analytically ! ! D57 D(19,9,11,12) -66.546 calculate D2E/DX2 analytically ! ! D58 D(19,9,11,16) 55.0331 calculate D2E/DX2 analytically ! ! D59 D(7,9,19,21) -0.0837 calculate D2E/DX2 analytically ! ! D60 D(7,9,19,22) 178.7304 calculate D2E/DX2 analytically ! ! D61 D(10,9,19,21) 120.4645 calculate D2E/DX2 analytically ! ! D62 D(10,9,19,22) -60.7214 calculate D2E/DX2 analytically ! ! D63 D(11,9,19,21) -118.6846 calculate D2E/DX2 analytically ! ! D64 D(11,9,19,22) 60.1295 calculate D2E/DX2 analytically ! ! D65 D(2,11,16,13) -54.8636 calculate D2E/DX2 analytically ! ! D66 D(2,11,16,17) -177.2921 calculate D2E/DX2 analytically ! ! D67 D(2,11,16,18) 65.5364 calculate D2E/DX2 analytically ! ! D68 D(9,11,16,13) 60.1891 calculate D2E/DX2 analytically ! ! D69 D(9,11,16,17) -62.2394 calculate D2E/DX2 analytically ! ! D70 D(9,11,16,18) -179.4109 calculate D2E/DX2 analytically ! ! D71 D(12,11,16,13) -178.9401 calculate D2E/DX2 analytically ! ! D72 D(12,11,16,17) 58.6314 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,18) -58.5401 calculate D2E/DX2 analytically ! ! D74 D(5,13,16,11) 0.0013 calculate D2E/DX2 analytically ! ! D75 D(5,13,16,17) 121.803 calculate D2E/DX2 analytically ! ! D76 D(5,13,16,18) -119.3098 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,11) -121.7974 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0043 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.8916 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,11) 119.3118 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.8865 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0008 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,20) 0.1308 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) -178.7841 calculate D2E/DX2 analytically ! ! D85 D(7,20,21,19) -0.1215 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) 178.8005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081895 -1.138264 0.720735 2 6 0 -1.401714 -1.336991 -0.543832 3 1 0 -1.046081 -1.910724 1.462109 4 1 0 -1.658147 -2.291100 -0.957997 5 6 0 -0.739444 0.297076 1.070161 6 1 0 -0.498830 0.431368 2.114191 7 6 0 -1.980711 1.153632 0.700518 8 1 0 -2.793572 0.924023 1.374996 9 6 0 -2.352807 0.922484 -0.771026 10 1 0 -3.366763 0.567988 -0.891828 11 6 0 -1.366568 -0.092677 -1.409850 12 1 0 -1.649042 -0.283322 -2.434441 13 6 0 0.446573 0.727723 0.165769 14 1 0 0.695908 1.766073 0.347606 15 1 0 1.313279 0.137901 0.431038 16 6 0 0.068818 0.492933 -1.328044 17 1 0 0.128642 1.413439 -1.895927 18 1 0 0.753509 -0.210017 -1.782488 19 6 0 -2.233994 2.288624 -1.417679 20 6 0 -1.675466 2.635913 0.792493 21 8 0 -1.845580 3.206397 -0.457107 22 8 0 -2.405788 2.598790 -2.552993 23 8 0 -1.322882 3.272360 1.733377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319434 0.000000 3 H 1.071266 2.116469 0.000000 4 H 2.116420 1.071267 2.525118 0.000000 5 C 1.516435 2.390346 2.263190 3.414102 0.000000 6 H 2.178401 3.317737 2.492005 4.265464 1.079781 7 C 2.461924 2.843739 3.292997 3.836783 1.552762 8 H 2.758791 3.275875 3.331232 4.131472 2.169201 9 C 2.843810 2.461996 3.836860 3.293119 2.526667 10 H 3.276015 2.758888 4.131658 3.331386 3.290228 11 C 2.390331 1.516424 3.414111 2.263240 2.587595 12 H 3.317788 2.178484 4.265571 2.492216 3.666943 13 C 2.475098 2.860550 3.296955 3.847855 1.552423 14 H 3.425637 3.850155 4.218469 4.868966 2.177217 15 H 2.729356 3.239887 3.290372 4.081524 2.155803 16 C 2.860496 2.475091 3.847793 3.296996 2.538313 17 H 3.850131 3.425641 4.868925 4.218523 3.285957 18 H 3.239826 2.729345 4.081462 3.290406 3.259395 19 C 4.200441 3.821176 5.228655 4.638618 3.519842 20 C 3.821242 4.200557 4.638579 5.228764 2.534442 21 O 4.565809 4.565843 5.523361 5.523450 3.467021 22 O 5.141552 4.531585 6.189148 5.197499 4.604545 23 O 4.531791 5.141792 5.197554 6.189345 3.103639 6 7 8 9 10 6 H 0.000000 7 C 2.171659 0.000000 8 H 2.460682 1.080918 0.000000 9 C 3.464520 1.535360 2.190819 0.000000 10 H 4.156904 2.190819 2.365122 1.080910 0.000000 11 C 3.666940 2.526680 3.290195 1.552841 2.169240 12 H 4.745927 3.464508 4.156855 2.171682 2.460680 13 C 2.185855 2.521719 3.464001 2.958386 3.960500 14 H 2.515882 2.768379 3.733772 3.355242 4.413264 15 H 2.490555 3.457557 4.286639 3.937096 4.882391 16 C 3.489268 2.958405 3.960498 2.521716 3.463976 17 H 4.176030 3.355354 4.413366 2.768398 3.733746 18 H 4.142925 3.937108 4.882370 3.457574 4.286631 19 C 4.351355 2.416427 3.158211 1.516118 2.126093 20 C 2.826902 1.516176 2.126038 2.416448 3.158122 21 O 4.015731 2.360551 3.076446 2.360526 3.076391 22 O 5.487878 3.585318 4.287693 2.447082 2.794118 23 O 2.982502 2.447150 2.793932 3.585345 4.287515 11 12 13 14 15 11 C 0.000000 12 H 1.079780 0.000000 13 C 2.538328 3.489256 0.000000 14 H 3.285941 4.175955 1.083238 0.000000 15 H 3.259389 4.142916 1.081405 1.743288 0.000000 16 C 1.552406 2.185802 1.558622 2.195890 2.183827 17 H 2.177225 2.515782 2.195877 2.340850 2.906050 18 H 2.155772 2.490516 2.183866 2.906123 2.309564 19 C 2.534380 2.826815 3.482694 3.460291 4.541642 20 C 3.520076 4.351521 2.921818 2.564754 3.911945 21 O 3.467140 4.015796 3.433040 3.030059 4.492534 22 O 3.103344 2.982162 4.362169 4.327517 5.365806 23 O 4.604917 5.488167 3.473262 2.874853 4.297705 16 17 18 19 20 16 C 0.000000 17 H 1.083237 0.000000 18 H 1.081416 1.743255 0.000000 19 C 2.921555 2.564511 3.911709 0.000000 20 C 3.483040 3.460758 4.542000 2.305953 0.000000 21 O 3.433124 3.030256 4.492637 1.384150 1.384157 22 O 3.472579 2.874044 4.297003 1.189392 3.424474 23 O 4.362837 4.328320 5.366532 3.424473 1.189388 21 22 23 21 O 0.000000 22 O 2.252944 0.000000 23 O 2.252951 4.472063 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335337 0.660182 -0.647200 2 6 0 -2.335542 -0.659251 -0.647509 3 1 0 -3.134931 1.263277 -1.027379 4 1 0 -3.135376 -1.261841 -1.027988 5 6 0 -1.099020 1.293936 -0.039375 6 1 0 -1.120121 2.373110 -0.068787 7 6 0 0.115788 0.767804 -0.850853 8 1 0 0.092479 1.182859 -1.848636 9 6 0 0.115629 -0.767555 -0.851121 10 1 0 0.092267 -1.182262 -1.849038 11 6 0 -1.099466 -1.293659 -0.039903 12 1 0 -1.120788 -2.372817 -0.069704 13 6 0 -0.979910 0.779133 1.420354 14 1 0 -0.080823 1.169989 1.881090 15 1 0 -1.820809 1.154615 1.987222 16 6 0 -0.980200 -0.779489 1.420017 17 1 0 -0.081288 -1.170861 1.880655 18 1 0 -1.821241 -1.154950 1.986708 19 6 0 1.426328 -1.153114 -0.193832 20 6 0 1.426781 1.152840 -0.193711 21 8 0 2.111914 -0.000294 0.148000 22 8 0 1.856059 -2.236265 0.044428 23 8 0 1.857067 2.235798 0.044405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784453 0.9302650 0.6866626 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4597681704 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1-3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718735409 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 3.20D+01 1.80D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 2.46D+00 3.02D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.69D-01 1.55D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 3.07D-02 5.73D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 5.46D-03 1.99D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.31D-04 5.76D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 6.30D-05 2.63D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 2.04D-06 2.90D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 2.85D-07 1.32D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.96D-08 4.47D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.09D-10 3.89D-06. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 3.11D-11 1.05D-06. 1 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 3.11D-12 2.93D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 7.75D-14 4.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 38 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 4.66D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-02 3.66D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-04 1.43D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.78D-06 1.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-08 1.34D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.23D-11 8.53D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.04D-13 6.82D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 470 with 72 vectors. Isotropic polarizability for W= 0.000000 84.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53633 -20.47975 -20.47927 -11.35747 -11.35650 Alpha occ. eigenvalues -- -11.22238 -11.22197 -11.21105 -11.20988 -11.19221 Alpha occ. eigenvalues -- -11.19216 -11.18710 -11.18677 -1.51591 -1.44890 Alpha occ. eigenvalues -- -1.39693 -1.21005 -1.08760 -1.06660 -1.03901 Alpha occ. eigenvalues -- -0.93999 -0.87615 -0.86613 -0.83384 -0.78333 Alpha occ. eigenvalues -- -0.74281 -0.70982 -0.70609 -0.68738 -0.66311 Alpha occ. eigenvalues -- -0.64121 -0.62272 -0.61988 -0.60330 -0.59051 Alpha occ. eigenvalues -- -0.57055 -0.56901 -0.56756 -0.53955 -0.52673 Alpha occ. eigenvalues -- -0.47812 -0.47331 -0.46666 -0.45807 -0.45573 Alpha occ. eigenvalues -- -0.42765 -0.37742 Alpha virt. eigenvalues -- 0.13892 0.16422 0.16708 0.23647 0.26437 Alpha virt. eigenvalues -- 0.28208 0.29983 0.30548 0.32360 0.32525 Alpha virt. eigenvalues -- 0.34314 0.35472 0.35657 0.36265 0.37109 Alpha virt. eigenvalues -- 0.37883 0.40179 0.41100 0.41130 0.45229 Alpha virt. eigenvalues -- 0.45906 0.48962 0.55490 0.57979 0.59784 Alpha virt. eigenvalues -- 0.64542 0.65894 0.68169 0.83367 0.88301 Alpha virt. eigenvalues -- 0.91582 0.95886 0.96918 0.97534 0.98831 Alpha virt. eigenvalues -- 0.99058 1.00256 1.01519 1.04121 1.04567 Alpha virt. eigenvalues -- 1.04791 1.06050 1.07665 1.09347 1.11446 Alpha virt. eigenvalues -- 1.13324 1.16853 1.17322 1.19459 1.23346 Alpha virt. eigenvalues -- 1.23797 1.27256 1.29413 1.29669 1.30705 Alpha virt. eigenvalues -- 1.33073 1.33763 1.34106 1.37081 1.38641 Alpha virt. eigenvalues -- 1.40622 1.40809 1.41193 1.49283 1.61280 Alpha virt. eigenvalues -- 1.63634 1.68007 1.68047 1.79575 1.79937 Alpha virt. eigenvalues -- 1.82107 1.89053 1.90313 1.95177 1.97148 Alpha virt. eigenvalues -- 1.98687 2.03819 2.04361 2.07786 2.17238 Alpha virt. eigenvalues -- 2.25957 2.27015 2.44680 2.56448 2.76347 Alpha virt. eigenvalues -- 2.87921 3.41979 3.55613 3.69112 3.91145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.362578 0.484426 0.404489 -0.033196 0.284142 -0.029939 2 C 0.484426 5.362558 -0.033187 0.404487 -0.101251 0.002982 3 H 0.404489 -0.033187 0.409612 -0.001313 -0.027211 -0.001700 4 H -0.033196 0.404487 -0.001313 0.409615 0.002664 -0.000031 5 C 0.284142 -0.101251 -0.027211 0.002664 5.691364 0.410208 6 H -0.029939 0.002982 -0.001700 -0.000031 0.410208 0.427121 7 C -0.110458 0.004642 0.001450 0.000059 0.181739 -0.040356 8 H -0.003210 0.001007 0.000061 -0.000003 -0.024431 -0.001041 9 C 0.004638 -0.110443 0.000059 0.001450 -0.045691 0.003071 10 H 0.001006 -0.003208 -0.000003 0.000060 0.001659 -0.000031 11 C -0.101245 0.284134 0.002663 -0.027204 -0.079510 -0.000359 12 H 0.002981 -0.029926 -0.000031 -0.001699 -0.000359 0.000005 13 C -0.114077 0.009027 0.000870 0.000005 0.248271 -0.028618 14 H 0.004539 -0.000258 -0.000012 0.000001 -0.043078 -0.001387 15 H -0.001521 0.001019 0.000112 -0.000006 -0.042266 -0.001790 16 C 0.009020 -0.114079 0.000005 0.000870 -0.063450 0.002576 17 H -0.000258 0.004539 0.000001 -0.000012 0.003059 -0.000038 18 H 0.001020 -0.001522 -0.000006 0.000112 0.003096 -0.000044 19 C -0.000467 0.005016 0.000002 -0.000021 0.006063 -0.000083 20 C 0.005015 -0.000467 -0.000021 0.000002 -0.055594 -0.000232 21 O -0.000050 -0.000050 0.000000 0.000000 0.001358 0.000034 22 O 0.000000 -0.000002 0.000000 0.000000 -0.000017 0.000000 23 O -0.000002 0.000000 0.000000 0.000000 0.003029 0.002050 7 8 9 10 11 12 1 C -0.110458 -0.003210 0.004638 0.001006 -0.101245 0.002981 2 C 0.004642 0.001007 -0.110443 -0.003208 0.284134 -0.029926 3 H 0.001450 0.000061 0.000059 -0.000003 0.002663 -0.000031 4 H 0.000059 -0.000003 0.001450 0.000060 -0.027204 -0.001699 5 C 0.181739 -0.024431 -0.045691 0.001659 -0.079510 -0.000359 6 H -0.040356 -0.001041 0.003071 -0.000031 -0.000359 0.000005 7 C 6.225638 0.393495 0.038276 -0.030805 -0.045691 0.003071 8 H 0.393495 0.393312 -0.030806 -0.001600 0.001659 -0.000031 9 C 0.038276 -0.030806 6.225705 0.393502 0.181751 -0.040355 10 H -0.030805 -0.001600 0.393502 0.393285 -0.024426 -0.001041 11 C -0.045691 0.001659 0.181751 -0.024426 5.691327 0.410202 12 H 0.003071 -0.000031 -0.040355 -0.001041 0.410202 0.427112 13 C -0.103738 0.002599 0.004536 -0.000096 -0.063450 0.002576 14 H -0.002932 0.000015 0.000771 -0.000004 0.003059 -0.000038 15 H 0.004039 -0.000029 -0.000262 0.000002 0.003097 -0.000044 16 C 0.004542 -0.000096 -0.103733 0.002599 0.248266 -0.028626 17 H 0.000771 -0.000004 -0.002936 0.000015 -0.043071 -0.001387 18 H -0.000262 0.000002 0.004040 -0.000029 -0.042271 -0.001790 19 C -0.060690 0.002613 0.088425 -0.031297 -0.055599 -0.000232 20 C 0.088470 -0.031307 -0.060680 0.002613 0.006060 -0.000083 21 O -0.099219 0.001282 -0.099227 0.001281 0.001360 0.000034 22 O 0.002385 -0.000005 -0.084333 -0.000254 0.003033 0.002052 23 O -0.084317 -0.000254 0.002385 -0.000005 -0.000017 0.000000 13 14 15 16 17 18 1 C -0.114077 0.004539 -0.001521 0.009020 -0.000258 0.001020 2 C 0.009027 -0.000258 0.001019 -0.114079 0.004539 -0.001522 3 H 0.000870 -0.000012 0.000112 0.000005 0.000001 -0.000006 4 H 0.000005 0.000001 -0.000006 0.000870 -0.000012 0.000112 5 C 0.248271 -0.043078 -0.042266 -0.063450 0.003059 0.003096 6 H -0.028618 -0.001387 -0.001790 0.002576 -0.000038 -0.000044 7 C -0.103738 -0.002932 0.004039 0.004542 0.000771 -0.000262 8 H 0.002599 0.000015 -0.000029 -0.000096 -0.000004 0.000002 9 C 0.004536 0.000771 -0.000262 -0.103733 -0.002936 0.004040 10 H -0.000096 -0.000004 0.000002 0.002599 0.000015 -0.000029 11 C -0.063450 0.003059 0.003097 0.248266 -0.043071 -0.042271 12 H 0.002576 -0.000038 -0.000044 -0.028626 -0.001387 -0.001790 13 C 5.508024 0.387286 0.396544 0.225143 -0.040381 -0.038646 14 H 0.387286 0.472698 -0.020969 -0.040381 -0.002356 0.001697 15 H 0.396544 -0.020969 0.463925 -0.038651 0.001697 -0.004126 16 C 0.225143 -0.040381 -0.038651 5.508088 0.387276 0.396546 17 H -0.040381 -0.002356 0.001697 0.387276 0.472678 -0.020973 18 H -0.038646 0.001697 -0.004126 0.396546 -0.020973 0.463931 19 C 0.002223 -0.000337 0.000009 -0.008883 0.003632 -0.000089 20 C -0.008868 0.003626 -0.000089 0.002222 -0.000337 0.000009 21 O 0.000554 -0.000240 0.000005 0.000553 -0.000242 0.000005 22 O 0.000025 -0.000002 0.000000 -0.001755 0.001274 -0.000007 23 O -0.001750 0.001268 -0.000007 0.000025 -0.000002 0.000000 19 20 21 22 23 1 C -0.000467 0.005015 -0.000050 0.000000 -0.000002 2 C 0.005016 -0.000467 -0.000050 -0.000002 0.000000 3 H 0.000002 -0.000021 0.000000 0.000000 0.000000 4 H -0.000021 0.000002 0.000000 0.000000 0.000000 5 C 0.006063 -0.055594 0.001358 -0.000017 0.003029 6 H -0.000083 -0.000232 0.000034 0.000000 0.002050 7 C -0.060690 0.088470 -0.099219 0.002385 -0.084317 8 H 0.002613 -0.031307 0.001282 -0.000005 -0.000254 9 C 0.088425 -0.060680 -0.099227 -0.084333 0.002385 10 H -0.031297 0.002613 0.001281 -0.000254 -0.000005 11 C -0.055599 0.006060 0.001360 0.003033 -0.000017 12 H -0.000232 -0.000083 0.000034 0.002052 0.000000 13 C 0.002223 -0.008868 0.000554 0.000025 -0.001750 14 H -0.000337 0.003626 -0.000240 -0.000002 0.001268 15 H 0.000009 -0.000089 0.000005 0.000000 -0.000007 16 C -0.008883 0.002222 0.000553 -0.001755 0.000025 17 H 0.003632 -0.000337 -0.000242 0.001274 -0.000002 18 H -0.000089 0.000009 0.000005 -0.000007 0.000000 19 C 4.444134 -0.075655 0.180528 0.571642 -0.001195 20 C -0.075655 4.444123 0.180501 -0.001195 0.571655 21 O 0.180528 0.180501 8.636603 -0.046927 -0.046927 22 O 0.571642 -0.001195 -0.046927 8.122212 -0.000002 23 O -0.001195 0.571655 -0.046927 -0.000002 8.122176 Mulliken charges: 1 1 C -0.169432 2 C -0.169443 3 H 0.244159 4 H 0.244158 5 C -0.353796 6 H 0.257602 7 C -0.370108 8 H 0.296773 9 C -0.370142 10 H 0.296778 11 C -0.353769 12 H 0.257608 13 C -0.388060 14 H 0.237032 15 H 0.239312 16 C -0.388076 17 H 0.237051 18 H 0.239309 19 C 0.930263 20 C 0.930234 21 O -0.711216 22 O -0.568127 23 O -0.568112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074727 2 C 0.074715 5 C -0.096194 7 C -0.073335 9 C -0.073364 11 C -0.096160 13 C 0.088285 16 C 0.088284 19 C 0.930263 20 C 0.930234 21 O -0.711216 22 O -0.568127 23 O -0.568112 APT charges: 1 1 C -0.061168 2 C -0.061177 3 H 0.039780 4 H 0.039778 5 C 0.109297 6 H 0.000991 7 C -0.103835 8 H 0.029158 9 C -0.103900 10 H 0.029181 11 C 0.109324 12 H 0.000998 13 C 0.039767 14 H -0.001315 15 H -0.006447 16 C 0.039741 17 H -0.001289 18 H -0.006454 19 C 1.191447 20 C 1.191465 21 O -0.972040 22 O -0.751647 23 O -0.751655 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021388 2 C -0.021399 5 C 0.110287 7 C -0.074677 9 C -0.074719 11 C 0.110322 13 C 0.032005 16 C 0.031998 19 C 1.191447 20 C 1.191465 21 O -0.972040 22 O -0.751647 23 O -0.751655 Electronic spatial extent (au): = 1810.7541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5147 Y= 0.0010 Z= -1.8406 Tot= 5.8137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2765 YY= -85.8429 ZZ= -71.6380 XY= -0.0014 XZ= -2.7296 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3574 YY= -4.9238 ZZ= 9.2812 XY= -0.0014 XZ= -2.7296 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9510 YYY= 0.0146 ZZZ= 0.4049 XYY= -31.5950 XXY= -0.0103 XXZ= -10.0724 XZZ= 9.7036 YZZ= -0.0027 YYZ= -4.6750 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.5180 YYYY= -856.7285 ZZZZ= -362.2611 XXXY= -0.0320 XXXZ= 7.1615 YYYX= -0.0042 YYYZ= 0.0012 ZZZX= -7.1128 ZZZY= 0.0032 XXYY= -366.4159 XXZZ= -244.9462 YYZZ= -180.5210 XXYZ= 0.0021 YYXZ= -0.7887 ZZXY= 0.0050 N-N= 8.384597681704D+02 E-N=-3.094201539059D+03 KE= 6.046334612721D+02 Exact polarizability: 83.350 0.005 101.486 4.664 0.001 67.190 Approx polarizability: 73.714 0.006 102.460 5.744 0.001 62.956 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 --- 0.0007 0.0008 0.0009 0.8381 1.2191 1.3840 Low frequencies --- 47.4195 140.1350 181.2589 Diagonal vibrational polarizability: 12.1101024 16.5786551 10.3368869 Diagonal vibrational hyperpolarizability: -82.6457026 0.0523866 -28.9003509 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 -- 47.4195 140.1350 181.2589 Red. masses -- 4.9827 15.7877 5.6464 Frc consts -- 0.0066 0.1827 0.1093 IR Inten -- 0.2172 1.7506 8.1169 Raman Activ -- 0.3378 0.2027 0.3110 Depolar (P) -- 0.7500 0.4802 0.1472 Depolar (U) -- 0.8571 0.6488 0.2566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.08 -0.01 0.00 0.02 -0.01 0.00 0.08 2 6 0.01 -0.06 0.08 -0.01 0.00 0.02 -0.01 0.00 0.08 3 1 -0.02 -0.12 -0.15 -0.01 0.00 0.02 -0.06 0.00 0.20 4 1 0.02 -0.12 0.15 -0.01 0.00 0.02 -0.06 0.00 0.20 5 6 -0.03 0.04 -0.13 0.00 0.00 0.00 0.07 0.00 -0.08 6 1 -0.06 0.03 -0.24 0.00 0.00 0.00 0.07 0.00 -0.08 7 6 0.02 -0.03 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.16 8 1 0.12 -0.05 -0.03 0.01 0.02 0.00 0.04 0.04 -0.14 9 6 -0.02 -0.03 0.01 0.00 0.00 -0.02 0.01 0.00 -0.16 10 1 -0.12 -0.05 0.03 0.01 -0.02 0.00 0.04 -0.04 -0.14 11 6 0.03 0.04 0.13 0.00 0.00 0.00 0.07 0.00 -0.08 12 1 0.06 0.03 0.24 0.00 0.00 0.00 0.07 0.00 -0.08 13 6 -0.08 0.19 -0.07 0.03 0.00 0.00 0.26 0.00 -0.09 14 1 -0.16 0.34 -0.04 0.04 -0.01 -0.01 0.30 0.01 -0.19 15 1 -0.17 0.15 -0.17 0.04 0.00 0.02 0.32 -0.01 0.01 16 6 0.08 0.19 0.07 0.03 0.00 0.00 0.25 0.00 -0.09 17 1 0.16 0.34 0.04 0.04 0.01 -0.01 0.30 -0.01 -0.19 18 1 0.17 0.15 0.17 0.04 0.00 0.02 0.32 0.01 0.01 19 6 0.03 -0.05 -0.09 -0.04 0.00 0.05 -0.07 0.00 0.00 20 6 -0.03 -0.05 0.09 -0.04 0.00 0.05 -0.07 0.00 0.00 21 8 0.00 -0.06 0.00 -0.36 0.00 0.69 -0.14 0.00 0.13 22 8 0.08 -0.06 -0.23 0.18 -0.01 -0.39 -0.17 0.00 0.14 23 8 -0.08 -0.06 0.23 0.18 0.01 -0.39 -0.17 0.00 0.14 4 5 6 A A A Frequencies -- 202.4613 291.0929 350.3749 Red. masses -- 4.1784 2.2143 4.7548 Frc consts -- 0.1009 0.1105 0.3439 IR Inten -- 1.5327 0.2869 6.5455 Raman Activ -- 0.9605 0.4299 3.6885 Depolar (P) -- 0.7500 0.7500 0.4957 Depolar (U) -- 0.8571 0.8571 0.6629 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 0.02 0.02 0.11 0.00 0.20 0.00 -0.12 2 6 -0.04 0.12 -0.02 -0.02 0.11 0.00 0.20 0.00 -0.12 3 1 0.08 0.19 0.04 0.05 0.14 0.00 0.34 -0.01 -0.42 4 1 -0.08 0.19 -0.04 -0.05 0.14 0.00 0.34 0.01 -0.42 5 6 0.10 0.00 -0.01 0.03 0.02 0.03 0.07 0.00 0.11 6 1 0.22 0.00 -0.01 0.13 0.02 0.05 0.10 0.00 0.12 7 6 0.01 -0.11 -0.06 0.00 -0.05 0.01 0.00 -0.02 0.04 8 1 -0.01 -0.17 -0.08 -0.02 -0.04 0.02 -0.08 0.01 0.05 9 6 -0.01 -0.11 0.06 0.00 -0.05 -0.01 0.00 0.02 0.04 10 1 0.01 -0.17 0.08 0.02 -0.04 -0.02 -0.08 -0.01 0.05 11 6 -0.10 0.00 0.01 -0.03 0.02 -0.03 0.07 0.00 0.11 12 1 -0.22 0.00 0.01 -0.13 0.02 -0.05 0.10 0.00 0.12 13 6 0.15 -0.01 -0.02 -0.15 -0.02 0.03 0.03 -0.01 0.12 14 1 0.28 -0.18 -0.12 -0.33 0.14 0.26 0.01 0.00 0.14 15 1 0.30 0.17 0.08 -0.37 -0.22 -0.16 0.01 0.00 0.08 16 6 -0.15 -0.01 0.02 0.15 -0.02 -0.03 0.03 0.01 0.12 17 1 -0.28 -0.18 0.12 0.33 0.14 -0.26 0.01 0.00 0.14 18 1 -0.30 0.17 -0.08 0.37 -0.22 0.16 0.01 0.00 0.08 19 6 0.06 -0.04 0.04 0.02 -0.04 0.02 -0.05 0.01 -0.03 20 6 -0.06 -0.04 -0.04 -0.02 -0.04 -0.02 -0.05 -0.01 -0.03 21 8 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 22 8 0.22 0.01 -0.04 0.08 -0.01 0.05 -0.21 -0.07 -0.09 23 8 -0.22 0.01 0.04 -0.08 -0.01 -0.05 -0.21 0.07 -0.09 7 8 9 A A A Frequencies -- 417.6938 418.5941 473.7777 Red. masses -- 4.4858 2.8088 5.7006 Frc consts -- 0.4611 0.2900 0.7539 IR Inten -- 0.3780 4.2395 11.4040 Raman Activ -- 5.6399 1.5402 1.0562 Depolar (P) -- 0.7500 0.6991 0.7420 Depolar (U) -- 0.8571 0.8229 0.8519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.19 0.02 0.00 0.13 -0.13 0.00 -0.03 2 6 0.12 -0.01 -0.19 0.02 0.00 0.13 -0.13 0.00 -0.03 3 1 -0.25 -0.05 0.38 -0.11 0.00 0.40 -0.17 0.01 0.05 4 1 0.25 -0.05 -0.39 -0.11 0.00 0.40 -0.17 -0.01 0.05 5 6 -0.11 0.06 0.11 0.10 0.00 -0.04 -0.09 0.01 -0.07 6 1 -0.10 0.05 -0.03 0.13 0.00 -0.06 -0.10 0.01 -0.09 7 6 -0.08 -0.02 0.08 0.08 -0.02 -0.05 0.03 -0.03 0.17 8 1 -0.09 0.06 0.12 0.09 0.01 -0.04 0.23 -0.08 0.14 9 6 0.07 -0.02 -0.08 0.08 0.02 -0.06 0.03 0.03 0.17 10 1 0.09 0.06 -0.11 0.09 -0.01 -0.04 0.23 0.08 0.14 11 6 0.11 0.06 -0.11 0.10 0.00 -0.04 -0.09 -0.01 -0.07 12 1 0.10 0.05 0.03 0.13 0.00 -0.06 -0.10 -0.01 -0.09 13 6 0.01 0.16 0.08 -0.13 0.01 -0.02 0.09 0.00 -0.10 14 1 0.08 0.12 -0.02 -0.24 0.01 0.20 0.19 -0.01 -0.29 15 1 0.09 0.14 0.22 -0.27 0.00 -0.22 0.23 0.00 0.11 16 6 -0.01 0.16 -0.08 -0.13 0.00 -0.02 0.09 0.00 -0.10 17 1 -0.08 0.12 0.02 -0.24 0.00 0.20 0.19 0.01 -0.29 18 1 -0.08 0.14 -0.21 -0.28 0.00 -0.23 0.23 0.00 0.11 19 6 0.07 -0.08 -0.02 0.04 0.00 -0.02 0.05 -0.01 0.16 20 6 -0.07 -0.08 0.02 0.04 -0.01 -0.02 0.05 0.01 0.16 21 8 0.00 -0.06 0.00 0.07 0.00 0.05 0.26 0.00 0.04 22 8 0.07 -0.07 0.07 -0.09 -0.05 -0.04 -0.11 -0.13 -0.11 23 8 -0.06 -0.07 -0.07 -0.09 0.05 -0.04 -0.11 0.13 -0.11 10 11 12 A A A Frequencies -- 575.6662 625.9955 639.0349 Red. masses -- 3.7420 5.3825 6.8813 Frc consts -- 0.7306 1.2427 1.6557 IR Inten -- 2.8276 7.1929 8.7990 Raman Activ -- 6.3323 2.4028 8.3136 Depolar (P) -- 0.7500 0.7500 0.0500 Depolar (U) -- 0.8571 0.8571 0.0952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.17 -0.15 0.14 -0.10 0.21 0.00 0.08 2 6 0.05 -0.01 -0.17 0.15 0.14 0.10 0.21 0.00 0.08 3 1 -0.12 0.02 0.37 -0.25 -0.04 -0.19 0.02 -0.14 0.27 4 1 0.12 0.02 -0.37 0.25 -0.04 0.19 0.02 0.14 0.27 5 6 0.05 -0.04 0.00 -0.19 0.12 -0.06 0.07 0.20 -0.06 6 1 0.06 -0.04 -0.05 -0.11 0.12 0.14 0.07 0.20 -0.11 7 6 -0.02 -0.08 -0.14 -0.11 0.07 -0.12 -0.08 0.01 0.21 8 1 -0.20 -0.26 -0.21 -0.13 -0.07 -0.18 0.08 -0.15 0.13 9 6 0.02 -0.08 0.14 0.11 0.07 0.12 -0.08 -0.01 0.21 10 1 0.20 -0.26 0.21 0.13 -0.07 0.18 0.08 0.15 0.13 11 6 -0.05 -0.04 0.00 0.19 0.11 0.06 0.07 -0.20 -0.06 12 1 -0.06 -0.04 0.05 0.11 0.12 -0.14 0.07 -0.20 -0.10 13 6 -0.02 0.02 0.00 -0.03 -0.14 -0.07 0.00 0.04 -0.20 14 1 -0.11 0.07 0.14 0.04 -0.12 -0.23 -0.04 -0.02 -0.05 15 1 -0.14 -0.02 -0.14 0.08 -0.14 0.10 -0.04 -0.07 -0.20 16 6 0.02 0.02 0.00 0.03 -0.14 0.07 0.00 -0.04 -0.20 17 1 0.11 0.07 -0.14 -0.04 -0.12 0.23 -0.04 0.03 -0.06 18 1 0.14 -0.02 0.14 -0.09 -0.14 -0.10 -0.04 0.07 -0.20 19 6 -0.04 0.07 0.16 0.08 -0.02 0.12 -0.16 0.02 0.12 20 6 0.04 0.08 -0.16 -0.08 -0.02 -0.12 -0.16 -0.02 0.12 21 8 0.00 0.06 0.00 0.00 -0.02 0.00 -0.14 0.00 -0.14 22 8 -0.08 0.00 -0.11 0.00 -0.11 -0.02 0.02 0.07 -0.04 23 8 0.08 0.00 0.11 0.00 -0.11 0.02 0.02 -0.06 -0.04 13 14 15 A A A Frequencies -- 674.9364 697.5811 732.7235 Red. masses -- 13.2454 5.4132 3.8549 Frc consts -- 3.5550 1.5520 1.2194 IR Inten -- 0.2801 1.7041 2.1569 Raman Activ -- 5.8113 0.5097 1.0092 Depolar (P) -- 0.2207 0.7500 0.7500 Depolar (U) -- 0.3615 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.12 -0.13 -0.08 -0.05 -0.04 0.12 2 6 -0.03 0.00 -0.02 -0.12 -0.13 0.08 0.05 -0.04 -0.12 3 1 0.00 0.04 -0.02 0.22 -0.10 -0.24 -0.17 -0.06 0.33 4 1 0.00 -0.04 -0.02 -0.22 -0.10 0.24 0.17 -0.06 -0.33 5 6 0.02 -0.06 -0.01 0.02 0.07 0.13 0.05 0.05 -0.09 6 1 0.10 -0.06 -0.04 -0.20 0.06 0.08 -0.10 0.05 0.06 7 6 -0.04 -0.13 -0.02 0.02 0.16 -0.06 0.12 0.17 -0.08 8 1 0.14 0.03 0.05 -0.23 0.15 -0.05 0.32 0.15 -0.09 9 6 -0.04 0.13 -0.02 -0.02 0.16 0.06 -0.12 0.17 0.08 10 1 0.14 -0.03 0.05 0.23 0.15 0.05 -0.32 0.15 0.09 11 6 0.02 0.06 -0.01 -0.02 0.07 -0.13 -0.05 0.05 0.09 12 1 0.10 0.06 -0.04 0.20 0.06 -0.08 0.10 0.05 -0.06 13 6 0.01 0.00 0.02 0.01 0.06 0.14 0.01 -0.07 -0.10 14 1 0.00 0.03 0.01 0.01 0.00 0.20 -0.08 -0.03 0.05 15 1 0.00 0.01 0.00 -0.02 -0.01 0.15 -0.09 -0.05 -0.26 16 6 0.01 0.00 0.02 -0.01 0.06 -0.14 -0.01 -0.07 0.10 17 1 0.00 -0.03 0.01 -0.01 0.00 -0.20 0.08 -0.03 -0.05 18 1 0.00 -0.01 0.00 0.02 -0.01 -0.15 0.09 -0.05 0.26 19 6 -0.03 0.41 0.04 -0.08 -0.05 0.24 -0.08 -0.07 -0.03 20 6 -0.03 -0.41 0.04 0.08 -0.05 -0.24 0.08 -0.07 0.03 21 8 0.26 0.00 0.11 0.00 -0.06 0.00 0.00 -0.10 0.00 22 8 -0.10 0.46 -0.07 0.10 -0.06 -0.03 0.09 0.01 0.04 23 8 -0.10 -0.46 -0.07 -0.10 -0.06 0.03 -0.09 0.01 -0.04 16 17 18 A A A Frequencies -- 758.7092 834.2483 834.7438 Red. masses -- 4.7952 1.8119 5.5920 Frc consts -- 1.6263 0.7430 2.2958 IR Inten -- 20.4697 15.4446 18.5379 Raman Activ -- 3.5320 4.1561 0.3742 Depolar (P) -- 0.0446 0.0567 0.7476 Depolar (U) -- 0.0854 0.1073 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.09 -0.03 0.00 0.10 0.14 -0.03 0.06 2 6 0.05 -0.01 0.09 -0.03 0.00 0.10 -0.14 -0.03 -0.07 3 1 0.13 -0.16 -0.36 0.30 0.04 -0.51 0.26 0.17 0.14 4 1 0.13 0.16 -0.36 0.29 -0.04 -0.52 -0.27 0.17 -0.12 5 6 -0.10 0.25 0.06 0.01 -0.07 0.04 0.09 -0.06 -0.01 6 1 -0.17 0.25 0.05 0.02 -0.07 0.10 -0.08 -0.06 0.04 7 6 -0.08 0.05 -0.05 0.00 -0.01 -0.02 -0.10 0.15 -0.05 8 1 -0.18 0.00 -0.07 0.02 0.07 0.01 -0.09 0.21 -0.02 9 6 -0.08 -0.05 -0.05 0.00 0.01 -0.02 0.10 0.15 0.05 10 1 -0.18 0.00 -0.07 0.02 -0.06 0.01 0.09 0.22 0.02 11 6 -0.10 -0.25 0.06 0.01 0.07 0.04 -0.09 -0.06 0.00 12 1 -0.17 -0.25 0.05 0.02 0.07 0.10 0.08 -0.06 -0.05 13 6 -0.04 0.05 -0.08 0.01 -0.06 -0.10 0.04 0.02 -0.08 14 1 0.03 -0.08 -0.11 -0.10 0.03 0.04 -0.07 0.07 0.09 15 1 0.05 -0.02 0.09 -0.10 -0.15 -0.21 -0.08 0.09 -0.30 16 6 -0.04 -0.05 -0.08 0.01 0.06 -0.10 -0.04 0.01 0.08 17 1 0.03 0.08 -0.11 -0.10 -0.03 0.04 0.07 0.07 -0.09 18 1 0.05 0.02 0.09 -0.10 0.15 -0.21 0.08 0.08 0.31 19 6 0.13 0.02 -0.13 -0.02 -0.01 0.05 0.29 0.02 -0.03 20 6 0.13 -0.02 -0.13 -0.03 0.01 0.05 -0.29 0.02 0.03 21 8 0.14 0.00 0.15 0.01 0.00 -0.02 0.00 0.11 0.00 22 8 -0.02 0.00 0.04 0.01 -0.01 -0.01 -0.03 -0.15 0.03 23 8 -0.02 0.00 0.04 0.01 0.01 -0.01 0.03 -0.15 -0.03 19 20 21 A A A Frequencies -- 856.9418 897.3748 903.7352 Red. masses -- 3.0609 3.0132 1.8465 Frc consts -- 1.3243 1.4296 0.8885 IR Inten -- 1.5706 1.2121 4.8501 Raman Activ -- 15.1215 0.6751 2.8467 Depolar (P) -- 0.0275 0.7500 0.7457 Depolar (U) -- 0.0536 0.8571 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 -0.03 -0.05 -0.02 -0.08 0.01 -0.04 2 6 0.04 0.00 -0.02 0.03 -0.05 0.02 -0.08 -0.01 -0.04 3 1 -0.04 0.06 0.27 -0.10 -0.18 -0.07 -0.06 0.05 -0.02 4 1 -0.04 -0.06 0.27 0.10 -0.18 0.07 -0.06 -0.05 -0.02 5 6 0.02 -0.12 0.07 0.05 0.13 -0.05 0.04 0.02 0.00 6 1 0.06 -0.12 0.18 0.04 0.13 -0.16 0.07 0.02 -0.03 7 6 -0.03 -0.04 0.11 0.04 -0.03 -0.09 -0.03 -0.03 0.09 8 1 -0.27 -0.12 0.08 0.24 -0.16 -0.15 -0.12 -0.18 0.03 9 6 -0.03 0.04 0.11 -0.04 -0.03 0.09 -0.03 0.03 0.09 10 1 -0.27 0.12 0.08 -0.24 -0.16 0.15 -0.12 0.18 0.03 11 6 0.02 0.12 0.07 -0.05 0.13 0.05 0.04 -0.02 0.00 12 1 0.06 0.12 0.18 -0.04 0.13 0.16 0.07 -0.02 -0.03 13 6 -0.05 -0.13 -0.13 0.05 -0.02 0.18 0.09 0.04 -0.01 14 1 0.09 -0.27 -0.29 0.00 -0.16 0.39 -0.18 0.33 0.26 15 1 0.13 0.04 0.02 -0.05 -0.14 0.11 -0.22 -0.28 -0.26 16 6 -0.05 0.13 -0.13 -0.05 -0.02 -0.18 0.09 -0.04 -0.01 17 1 0.09 0.27 -0.29 0.00 -0.16 -0.39 -0.18 -0.33 0.26 18 1 0.13 -0.04 0.02 0.05 -0.14 -0.11 -0.22 0.28 -0.25 19 6 0.06 0.00 -0.13 0.09 0.01 -0.09 0.04 0.00 -0.08 20 6 0.06 0.00 -0.13 -0.09 0.01 0.09 0.04 0.00 -0.08 21 8 -0.02 0.00 0.05 0.00 0.05 0.00 -0.02 0.00 0.03 22 8 -0.01 0.01 0.03 -0.03 -0.02 0.02 -0.01 0.00 0.02 23 8 -0.01 -0.01 0.03 0.03 -0.02 -0.02 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 920.0556 972.3074 1022.7975 Red. masses -- 2.4824 3.4238 2.4134 Frc consts -- 1.2381 1.9071 1.4875 IR Inten -- 50.8141 7.9868 0.2959 Raman Activ -- 2.1460 2.1176 8.1839 Depolar (P) -- 0.6564 0.4916 0.3196 Depolar (U) -- 0.7925 0.6591 0.4844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.07 -0.09 0.02 -0.05 -0.10 0.04 -0.04 2 6 -0.07 0.00 0.07 -0.09 -0.02 -0.05 -0.11 -0.04 -0.04 3 1 0.15 0.02 -0.38 -0.17 -0.01 0.04 -0.06 0.06 -0.12 4 1 0.15 -0.02 -0.38 -0.17 0.01 0.04 -0.07 -0.05 -0.12 5 6 0.02 0.01 -0.04 0.00 0.12 0.09 0.16 0.08 0.01 6 1 0.10 0.01 -0.22 -0.03 0.13 0.37 0.45 0.09 0.07 7 6 0.12 -0.07 0.09 0.18 0.11 0.01 -0.10 -0.03 -0.03 8 1 0.12 -0.20 0.03 0.31 0.16 0.03 -0.13 -0.04 -0.03 9 6 0.12 0.07 0.09 0.18 -0.11 0.01 -0.09 0.03 -0.03 10 1 0.12 0.20 0.03 0.31 -0.16 0.03 -0.13 0.04 -0.03 11 6 0.02 -0.01 -0.04 0.00 -0.12 0.09 0.16 -0.08 0.01 12 1 0.10 -0.01 -0.22 -0.03 -0.13 0.37 0.46 -0.09 0.07 13 6 -0.05 0.09 0.02 0.01 -0.13 -0.02 -0.03 -0.03 0.01 14 1 0.12 -0.12 -0.13 -0.03 -0.15 0.07 0.09 -0.34 0.06 15 1 0.12 0.27 0.15 0.00 -0.22 0.02 0.09 0.19 0.03 16 6 -0.05 -0.09 0.02 0.01 0.13 -0.02 -0.02 0.03 0.01 17 1 0.12 0.12 -0.13 -0.03 0.15 0.07 0.09 0.34 0.07 18 1 0.12 -0.27 0.14 0.00 0.22 0.02 0.09 -0.20 0.02 19 6 0.02 0.01 -0.08 0.01 0.04 -0.01 -0.03 -0.02 0.04 20 6 0.02 -0.01 -0.08 0.01 -0.04 -0.01 -0.03 0.02 0.05 21 8 -0.11 0.00 -0.02 -0.10 0.00 -0.05 0.04 0.00 0.01 22 8 -0.02 0.02 0.01 -0.04 0.04 -0.02 0.02 -0.02 0.00 23 8 -0.02 -0.02 0.01 -0.04 -0.04 -0.02 0.02 0.02 0.00 25 26 27 A A A Frequencies -- 1023.6783 1054.3549 1093.9345 Red. masses -- 3.1011 3.0060 2.8795 Frc consts -- 1.9146 1.9689 2.0303 IR Inten -- 25.6990 49.6042 1.4145 Raman Activ -- 0.0222 0.1039 12.2123 Depolar (P) -- 0.6918 0.7500 0.6947 Depolar (U) -- 0.8178 0.8571 0.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.03 -0.05 0.10 0.00 0.05 -0.04 0.01 -0.04 2 6 0.12 -0.03 0.05 -0.10 0.00 -0.05 -0.04 -0.01 -0.04 3 1 -0.30 -0.27 -0.07 0.13 0.15 0.22 0.00 0.16 0.12 4 1 0.30 -0.27 0.06 -0.13 0.15 -0.22 0.00 -0.16 0.12 5 6 0.12 0.04 0.02 -0.08 0.04 -0.06 0.06 -0.05 0.12 6 1 0.34 0.05 0.09 -0.23 0.03 -0.15 0.02 -0.04 0.11 7 6 0.03 -0.01 0.14 0.12 -0.03 0.05 0.01 0.11 0.00 8 1 -0.01 0.16 0.21 0.30 -0.04 0.04 -0.12 0.43 0.14 9 6 -0.04 0.00 -0.14 -0.12 -0.03 -0.05 0.01 -0.11 0.00 10 1 0.01 0.16 -0.22 -0.30 -0.04 -0.04 -0.12 -0.43 0.14 11 6 -0.11 0.04 -0.02 0.08 0.04 0.06 0.06 0.05 0.12 12 1 -0.32 0.05 -0.09 0.23 0.03 0.15 0.02 0.04 0.11 13 6 0.04 -0.01 -0.05 -0.08 -0.03 0.01 -0.02 0.20 -0.09 14 1 -0.03 -0.03 0.10 0.06 -0.04 -0.25 0.03 0.18 -0.15 15 1 -0.04 0.04 -0.20 0.09 -0.07 0.29 0.02 0.28 -0.09 16 6 -0.04 -0.01 0.05 0.08 -0.03 -0.01 -0.02 -0.20 -0.09 17 1 0.03 -0.02 -0.09 -0.06 -0.04 0.25 0.03 -0.18 -0.15 18 1 0.04 0.03 0.20 -0.09 -0.07 -0.29 0.02 -0.28 -0.09 19 6 0.00 -0.03 0.09 -0.02 -0.04 0.05 0.01 0.02 0.01 20 6 0.00 -0.03 -0.08 0.02 -0.04 -0.05 0.01 -0.02 0.01 21 8 0.00 0.18 0.00 0.00 0.22 0.00 -0.01 0.00 -0.01 22 8 0.00 -0.06 -0.02 0.00 -0.06 -0.01 -0.01 0.01 -0.01 23 8 0.00 -0.06 0.02 0.00 -0.06 0.01 -0.01 -0.01 -0.01 28 29 30 A A A Frequencies -- 1105.0036 1120.3347 1161.9152 Red. masses -- 4.6888 2.5948 1.5659 Frc consts -- 3.3732 1.9189 1.2455 IR Inten -- 37.5209 4.0728 5.0704 Raman Activ -- 0.3885 2.4074 0.6475 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.08 0.05 0.02 -0.05 0.05 0.05 -0.02 -0.11 2 6 -0.12 -0.08 -0.05 -0.02 -0.05 -0.05 -0.05 -0.02 0.11 3 1 0.07 -0.04 0.23 0.17 -0.11 -0.34 -0.30 -0.07 0.55 4 1 -0.07 -0.04 -0.23 -0.17 -0.11 0.34 0.30 -0.07 -0.55 5 6 0.03 0.23 -0.09 -0.02 0.12 0.16 0.02 0.02 0.06 6 1 0.00 0.23 -0.31 -0.05 0.12 0.39 0.09 0.02 0.17 7 6 -0.13 -0.07 0.15 0.04 -0.07 -0.05 0.02 -0.01 -0.04 8 1 -0.22 -0.06 0.16 0.09 -0.22 -0.11 -0.02 -0.04 -0.05 9 6 0.13 -0.07 -0.15 -0.04 -0.07 0.05 -0.02 -0.01 0.04 10 1 0.22 -0.06 -0.16 -0.09 -0.22 0.11 0.02 -0.04 0.05 11 6 -0.03 0.23 0.09 0.02 0.12 -0.16 -0.02 0.02 -0.06 12 1 0.00 0.23 0.31 0.05 0.13 -0.39 -0.09 0.02 -0.17 13 6 0.00 -0.08 -0.08 0.00 0.00 -0.12 -0.04 0.01 -0.01 14 1 -0.01 -0.18 0.03 -0.04 0.07 -0.11 0.02 0.01 -0.14 15 1 0.01 -0.14 -0.04 0.01 0.04 -0.12 0.05 0.07 0.09 16 6 0.00 -0.08 0.08 0.00 0.00 0.12 0.04 0.01 0.01 17 1 0.01 -0.18 -0.03 0.04 0.07 0.11 -0.02 0.01 0.14 18 1 -0.01 -0.14 0.04 -0.01 0.04 0.12 -0.05 0.07 -0.09 19 6 0.02 0.06 0.06 0.01 -0.01 -0.05 0.03 0.01 -0.02 20 6 -0.02 0.06 -0.06 -0.01 -0.01 0.05 -0.03 0.01 0.02 21 8 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 22 8 0.00 0.04 -0.01 -0.01 0.01 0.01 0.00 0.01 0.00 23 8 0.00 0.04 0.01 0.01 0.01 -0.01 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1184.6623 1200.1383 1208.7550 Red. masses -- 3.5412 1.9256 4.3492 Frc consts -- 2.9281 1.6341 3.7440 IR Inten -- 14.4419 32.4167 200.0180 Raman Activ -- 10.5818 0.8762 0.1525 Depolar (P) -- 0.6804 0.7500 0.7500 Depolar (U) -- 0.8098 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.03 0.02 -0.06 -0.04 0.02 -0.01 2 6 -0.02 0.01 0.03 -0.03 0.02 0.06 0.04 0.02 0.01 3 1 0.17 0.15 -0.12 -0.06 0.08 0.23 0.00 0.05 -0.04 4 1 0.17 -0.15 -0.11 0.06 0.08 -0.23 0.00 0.05 0.04 5 6 0.08 -0.03 -0.16 -0.09 0.00 0.02 -0.04 -0.04 0.02 6 1 -0.32 -0.04 -0.14 -0.32 -0.01 0.04 -0.20 -0.04 0.13 7 6 -0.08 0.23 0.10 -0.02 -0.03 0.03 0.19 -0.05 0.07 8 1 0.01 0.28 0.11 0.05 -0.12 -0.01 0.51 0.05 0.10 9 6 -0.08 -0.23 0.10 0.02 -0.03 -0.03 -0.19 -0.05 -0.07 10 1 0.00 -0.28 0.11 -0.05 -0.12 0.01 -0.51 0.05 -0.10 11 6 0.08 0.03 -0.16 0.09 0.00 -0.02 0.04 -0.04 -0.02 12 1 -0.31 0.04 -0.14 0.32 -0.01 -0.04 0.20 -0.04 -0.13 13 6 0.01 -0.07 0.06 0.14 0.00 -0.01 0.04 0.01 0.00 14 1 0.03 -0.22 0.15 -0.08 0.13 0.32 -0.02 0.07 0.08 15 1 0.00 0.15 -0.10 -0.14 -0.12 -0.34 -0.03 0.01 -0.10 16 6 0.01 0.07 0.06 -0.14 0.00 0.01 -0.04 0.01 0.00 17 1 0.03 0.22 0.15 0.08 0.13 -0.32 0.02 0.07 -0.08 18 1 0.00 -0.15 -0.10 0.14 -0.12 0.34 0.03 0.01 0.10 19 6 0.03 0.01 -0.05 -0.05 -0.03 -0.01 0.18 0.15 0.14 20 6 0.03 -0.01 -0.05 0.05 -0.03 0.01 -0.18 0.15 -0.14 21 8 0.01 0.00 0.03 0.00 0.05 0.00 0.00 -0.19 0.00 22 8 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 23 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.02 34 35 36 A A A Frequencies -- 1267.1426 1283.2851 1303.6580 Red. masses -- 1.1866 1.0902 4.1494 Frc consts -- 1.1226 1.0578 4.1549 IR Inten -- 33.8370 1.3881 215.4651 Raman Activ -- 1.9477 3.2489 4.0977 Depolar (P) -- 0.4157 0.4737 0.7368 Depolar (U) -- 0.5873 0.6428 0.8485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.02 0.00 2 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.02 0.00 3 1 0.16 0.31 0.10 0.23 0.42 0.13 0.14 0.23 0.07 4 1 0.16 -0.31 0.10 0.23 -0.42 0.13 0.14 -0.23 0.07 5 6 0.01 0.01 0.02 -0.01 0.02 0.02 0.00 0.01 -0.02 6 1 -0.28 0.01 0.17 -0.04 0.02 -0.33 -0.14 0.01 0.31 7 6 0.01 0.01 -0.01 0.01 -0.03 -0.01 -0.12 -0.05 -0.04 8 1 0.12 -0.39 -0.18 -0.09 0.14 0.06 0.25 -0.19 -0.11 9 6 0.01 -0.01 -0.01 0.01 0.03 -0.01 -0.12 0.05 -0.04 10 1 0.12 0.39 -0.18 -0.09 -0.14 0.06 0.25 0.19 -0.11 11 6 0.01 -0.01 0.02 -0.01 -0.02 0.02 0.00 -0.01 -0.02 12 1 -0.28 -0.01 0.17 -0.04 -0.02 -0.33 -0.14 -0.01 0.31 13 6 0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 14 1 0.01 -0.08 0.07 0.00 -0.12 0.07 0.00 0.09 -0.05 15 1 0.00 0.17 -0.12 0.01 -0.24 0.16 0.00 0.20 -0.12 16 6 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 17 1 0.01 0.08 0.07 0.00 0.12 0.07 0.00 -0.09 -0.05 18 1 0.00 -0.17 -0.12 0.01 0.24 0.16 0.00 -0.20 -0.12 19 6 -0.06 -0.03 -0.01 0.01 0.01 0.01 0.25 0.12 0.11 20 6 -0.06 0.03 -0.01 0.01 -0.01 0.01 0.25 -0.12 0.11 21 8 0.05 0.00 0.02 -0.01 0.00 -0.01 -0.19 0.00 -0.09 22 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 37 38 39 A A A Frequencies -- 1326.6280 1380.5660 1392.8080 Red. masses -- 1.2173 1.3940 1.1924 Frc consts -- 1.2622 1.5654 1.3629 IR Inten -- 2.5437 0.5844 0.2746 Raman Activ -- 10.5715 7.1315 13.2080 Depolar (P) -- 0.6216 0.7500 0.7500 Depolar (U) -- 0.7667 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.00 0.00 0.03 -0.02 0.01 2 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.03 -0.02 -0.01 3 1 0.15 0.25 0.03 0.01 0.01 0.00 0.03 -0.02 0.01 4 1 0.15 -0.25 0.03 -0.01 0.01 0.00 -0.03 -0.02 -0.01 5 6 -0.01 0.01 -0.05 0.03 -0.01 -0.04 -0.02 0.00 -0.03 6 1 0.30 0.03 0.24 -0.12 0.00 0.36 0.37 0.02 0.19 7 6 -0.01 0.03 0.01 -0.09 0.02 0.05 -0.04 0.01 0.00 8 1 0.06 0.02 0.00 0.33 -0.28 -0.09 0.24 0.00 -0.01 9 6 -0.01 -0.03 0.01 0.09 0.02 -0.05 0.04 0.01 0.00 10 1 0.06 -0.02 0.00 -0.34 -0.28 0.09 -0.24 0.00 0.01 11 6 -0.01 -0.01 -0.05 -0.03 -0.01 0.04 0.02 0.00 0.03 12 1 0.30 -0.03 0.24 0.12 0.00 -0.36 -0.37 0.02 -0.19 13 6 -0.03 -0.02 0.03 -0.04 0.01 0.04 0.05 -0.01 0.03 14 1 -0.02 0.37 -0.31 0.04 -0.18 0.03 -0.03 0.40 -0.16 15 1 0.01 -0.07 0.12 0.01 0.31 -0.08 -0.02 -0.25 0.09 16 6 -0.03 0.02 0.03 0.04 0.01 -0.04 -0.05 -0.01 -0.03 17 1 -0.03 -0.37 -0.31 -0.04 -0.18 -0.03 0.03 0.40 0.16 18 1 0.01 0.07 0.12 -0.01 0.31 0.08 0.02 -0.25 -0.09 19 6 -0.02 -0.01 -0.02 -0.02 0.00 0.02 -0.01 0.00 0.02 20 6 -0.02 0.01 -0.02 0.02 0.00 -0.02 0.01 0.00 -0.02 21 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1395.8260 1434.9062 1438.1236 Red. masses -- 1.3586 1.3578 1.3139 Frc consts -- 1.5596 1.6471 1.6011 IR Inten -- 5.4004 6.3527 0.8009 Raman Activ -- 1.2984 4.8544 5.5197 Depolar (P) -- 0.6562 0.6386 0.7500 Depolar (U) -- 0.7924 0.7794 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 0.01 0.01 2 6 0.01 -0.01 0.00 0.00 0.02 -0.01 0.01 0.01 -0.01 3 1 0.04 0.08 0.05 -0.05 -0.09 -0.02 -0.04 -0.05 -0.03 4 1 0.04 -0.08 0.05 -0.05 0.09 -0.02 0.04 -0.05 0.03 5 6 -0.06 0.01 0.00 0.06 -0.04 0.04 0.06 0.00 -0.06 6 1 0.13 0.01 0.05 -0.02 -0.05 -0.11 -0.28 0.00 0.25 7 6 -0.04 -0.07 0.02 -0.07 0.03 0.00 0.05 0.02 0.05 8 1 0.44 0.33 0.16 0.52 -0.11 -0.09 -0.40 -0.28 -0.05 9 6 -0.04 0.07 0.02 -0.07 -0.03 0.00 -0.05 0.02 -0.05 10 1 0.44 -0.33 0.16 0.52 0.11 -0.09 0.39 -0.28 0.05 11 6 -0.06 -0.01 0.00 0.06 0.04 0.04 -0.06 0.00 0.06 12 1 0.13 -0.01 0.05 -0.02 0.05 -0.12 0.28 0.00 -0.25 13 6 0.03 0.00 0.00 -0.03 0.04 -0.02 0.01 -0.01 0.03 14 1 0.01 -0.12 0.13 0.01 -0.02 -0.05 -0.01 0.25 -0.14 15 1 -0.03 0.21 -0.22 0.02 -0.30 0.27 0.01 -0.12 0.09 16 6 0.03 0.00 0.00 -0.03 -0.04 -0.02 -0.01 -0.01 -0.03 17 1 0.01 0.12 0.13 0.01 0.02 -0.05 0.01 0.25 0.14 18 1 -0.03 -0.21 -0.23 0.02 0.30 0.27 -0.01 -0.12 -0.09 19 6 -0.02 -0.02 -0.06 0.00 -0.01 -0.03 0.02 0.01 -0.02 20 6 -0.02 0.02 -0.06 0.00 0.01 -0.03 -0.02 0.01 0.02 21 8 0.01 0.00 0.02 0.01 0.00 0.01 0.00 -0.01 0.00 22 8 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 23 8 0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 43 44 45 A A A Frequencies -- 1458.0636 1468.0363 1476.1433 Red. masses -- 1.3551 1.4513 1.5854 Frc consts -- 1.6974 1.8428 2.0354 IR Inten -- 0.5897 0.0478 8.3422 Raman Activ -- 0.9462 1.6969 1.7217 Depolar (P) -- 0.7500 0.7500 0.7189 Depolar (U) -- 0.8571 0.8571 0.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.01 0.03 0.00 0.02 0.02 0.00 2 6 -0.02 0.00 -0.02 0.01 0.03 0.00 0.02 -0.02 0.00 3 1 -0.01 -0.05 -0.01 -0.13 -0.16 -0.06 0.02 0.03 0.04 4 1 0.01 -0.05 0.01 0.13 -0.16 0.06 0.02 -0.03 0.04 5 6 -0.01 0.02 -0.07 0.10 0.00 0.04 -0.10 -0.04 0.01 6 1 -0.11 0.03 0.37 -0.43 -0.02 -0.18 0.54 -0.03 -0.11 7 6 0.00 -0.08 -0.05 -0.07 -0.03 -0.02 0.01 0.10 0.00 8 1 -0.11 0.51 0.20 0.29 0.16 0.04 0.00 -0.25 -0.15 9 6 0.00 -0.08 0.05 0.07 -0.03 0.02 0.01 -0.10 0.00 10 1 0.11 0.51 -0.20 -0.29 0.16 -0.04 0.00 0.25 -0.15 11 6 0.01 0.02 0.07 -0.10 0.00 -0.04 -0.10 0.04 0.01 12 1 0.11 0.03 -0.37 0.43 -0.02 0.18 0.54 0.03 -0.11 13 6 0.00 0.00 0.04 0.00 -0.01 -0.01 0.02 0.03 -0.01 14 1 0.01 0.00 0.01 -0.01 0.18 -0.15 0.01 -0.21 0.20 15 1 -0.02 0.13 -0.07 0.02 -0.17 0.12 -0.02 -0.01 -0.06 16 6 0.00 0.00 -0.04 0.00 -0.01 0.01 0.02 -0.03 -0.01 17 1 -0.01 0.00 -0.01 0.01 0.18 0.15 0.01 0.21 0.20 18 1 0.02 0.13 0.07 -0.02 -0.17 -0.12 -0.02 0.01 -0.06 19 6 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.02 0.02 0.01 20 6 0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.02 0.01 21 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 23 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 46 47 48 A A A Frequencies -- 1496.8828 1511.8041 1529.4830 Red. masses -- 1.3538 1.3372 1.5036 Frc consts -- 1.7873 1.8007 2.0725 IR Inten -- 0.3338 2.4840 4.3418 Raman Activ -- 0.0631 2.6715 0.4794 Depolar (P) -- 0.7500 0.7487 0.7500 Depolar (U) -- 0.8571 0.8563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 0.01 0.00 0.01 -0.10 -0.06 -0.04 2 6 -0.05 0.03 -0.02 0.01 0.00 0.01 0.10 -0.06 0.04 3 1 -0.14 -0.28 -0.07 0.02 0.01 -0.01 0.25 0.49 0.12 4 1 0.14 -0.28 0.07 0.02 -0.01 -0.01 -0.25 0.50 -0.12 5 6 -0.03 0.00 0.02 -0.01 -0.02 -0.08 0.03 0.04 0.02 6 1 0.05 0.00 -0.22 -0.03 -0.01 0.48 -0.07 0.04 -0.10 7 6 0.02 0.01 0.00 0.01 -0.03 0.01 -0.01 -0.01 -0.01 8 1 -0.04 -0.04 -0.02 -0.09 0.09 0.06 0.00 0.05 0.02 9 6 -0.02 0.01 0.00 0.01 0.03 0.01 0.01 -0.01 0.01 10 1 0.04 -0.04 0.02 -0.09 -0.09 0.06 0.00 0.05 -0.02 11 6 0.03 0.00 -0.02 -0.01 0.02 -0.08 -0.03 0.04 -0.02 12 1 -0.05 0.00 0.22 -0.03 0.01 0.48 0.07 0.04 0.10 13 6 0.00 -0.08 0.06 0.00 0.08 -0.02 0.00 -0.05 0.04 14 1 -0.01 0.24 -0.17 0.03 -0.26 0.23 -0.02 0.24 -0.16 15 1 -0.02 0.40 -0.28 0.00 -0.26 0.22 0.01 0.20 -0.11 16 6 0.00 -0.07 -0.06 0.00 -0.08 -0.02 0.00 -0.05 -0.04 17 1 0.01 0.24 0.17 0.03 0.26 0.23 0.02 0.24 0.16 18 1 0.02 0.40 0.28 0.00 0.26 0.22 -0.01 0.20 0.11 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1662.4473 1682.5836 1828.5145 Red. masses -- 1.0726 1.0855 5.5226 Frc consts -- 1.7466 1.8107 10.8791 IR Inten -- 5.0923 9.7105 0.6247 Raman Activ -- 15.0365 10.6483 14.6714 Depolar (P) -- 0.7500 0.6999 0.1958 Depolar (U) -- 0.8571 0.8234 0.3274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.45 0.02 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.45 0.02 3 1 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.39 -0.12 -0.18 4 1 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.39 0.12 -0.18 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.05 0.00 6 1 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.25 -0.07 -0.13 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 11 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.05 0.00 12 1 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.25 0.07 -0.13 13 6 0.00 -0.03 -0.04 0.00 0.03 0.05 0.00 0.01 -0.01 14 1 -0.29 0.22 0.36 0.29 -0.22 -0.35 -0.03 0.00 0.06 15 1 0.32 0.22 0.30 -0.32 -0.23 -0.29 0.04 0.00 0.04 16 6 0.00 -0.03 0.04 0.00 -0.03 0.05 0.00 -0.01 -0.01 17 1 0.29 0.22 -0.36 0.29 0.22 -0.35 -0.03 0.00 0.06 18 1 -0.32 0.22 -0.29 -0.32 0.23 -0.29 0.04 0.00 0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1987.4349 2076.2264 3229.5555 Red. masses -- 13.0604 12.8039 1.0613 Frc consts -- 30.3943 32.5195 6.5219 IR Inten -- 547.7891 128.7603 14.9790 Raman Activ -- 7.7076 17.0793 26.6966 Depolar (P) -- 0.7500 0.2083 0.7500 Depolar (U) -- 0.8571 0.3447 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 6 1 0.03 0.01 0.01 -0.03 -0.01 0.00 0.00 -0.06 0.00 7 6 -0.02 -0.04 -0.01 0.04 0.03 0.02 0.00 0.00 0.00 8 1 0.04 0.04 0.02 -0.07 -0.06 0.00 0.00 0.00 0.00 9 6 0.02 -0.04 0.01 0.04 -0.03 0.02 0.00 0.00 0.00 10 1 -0.04 0.04 -0.02 -0.07 0.06 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 12 1 -0.03 0.01 -0.01 -0.03 0.01 0.00 0.00 -0.06 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.04 14 1 0.01 0.02 -0.02 0.00 -0.02 0.01 0.51 0.21 0.24 15 1 -0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.30 0.12 0.18 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.04 17 1 -0.01 0.02 0.02 0.00 0.02 0.01 -0.51 0.21 -0.24 18 1 0.01 -0.01 0.02 0.00 0.01 0.01 0.30 0.12 -0.18 19 6 -0.26 0.51 -0.14 -0.22 0.54 -0.12 0.00 0.00 0.00 20 6 0.26 0.51 0.14 -0.22 -0.54 -0.12 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.00 22 8 0.15 -0.35 0.08 0.13 -0.32 0.07 0.00 0.00 0.00 23 8 -0.15 -0.35 -0.08 0.13 0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3242.9224 3265.5390 3272.3209 Red. masses -- 1.0611 1.1038 1.0857 Frc consts -- 6.5745 6.9349 6.8495 IR Inten -- 25.1013 0.3134 0.0035 Raman Activ -- 111.2253 40.1320 32.5617 Depolar (P) -- 0.0911 0.7500 0.7500 Depolar (U) -- 0.1671 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 0.17 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 8 1 0.00 0.00 -0.01 0.00 0.02 -0.04 0.03 -0.26 0.63 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 10 1 0.00 0.00 -0.01 0.00 0.02 0.04 -0.03 -0.26 -0.63 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.17 0.01 13 6 -0.01 -0.03 -0.04 0.06 -0.01 -0.01 0.00 0.00 0.00 14 1 0.49 0.20 0.23 -0.30 -0.13 -0.16 -0.01 0.00 0.00 15 1 -0.32 0.13 0.20 -0.47 0.20 0.31 -0.04 0.02 0.03 16 6 -0.01 0.03 -0.04 -0.06 -0.01 0.01 0.00 0.00 0.00 17 1 0.49 -0.20 0.23 0.30 -0.13 0.16 0.01 0.00 0.01 18 1 -0.32 -0.13 0.20 0.47 0.20 -0.32 0.04 0.02 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3282.9719 3287.8105 3288.0897 Red. masses -- 1.0855 1.1034 1.0864 Frc consts -- 6.8931 7.0273 6.9205 IR Inten -- 1.7910 31.3064 25.5759 Raman Activ -- 81.0367 77.5473 2.7614 Depolar (P) -- 0.7275 0.7498 0.7498 Depolar (U) -- 0.8422 0.8570 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 -0.02 0.01 0.01 -0.01 0.00 0.04 -0.04 0.02 4 1 0.02 0.02 0.01 0.01 0.00 0.00 -0.04 -0.04 -0.02 5 6 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 6 1 -0.01 0.42 -0.01 0.00 0.11 0.00 -0.02 0.67 -0.02 7 6 0.00 0.02 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.01 8 1 0.02 -0.21 0.51 -0.01 0.06 -0.15 0.00 0.06 -0.16 9 6 0.00 -0.02 -0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 10 1 0.02 0.21 0.52 0.00 -0.06 -0.14 0.00 0.07 0.17 11 6 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 12 1 -0.01 -0.42 -0.01 0.00 -0.07 0.00 0.02 0.68 0.02 13 6 -0.01 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 14 1 0.08 0.03 0.04 0.32 0.14 0.17 0.02 0.00 0.01 15 1 0.02 -0.01 -0.01 0.43 -0.19 -0.29 -0.06 0.03 0.04 16 6 -0.01 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 17 1 0.08 -0.03 0.04 0.32 -0.14 0.17 -0.03 0.01 -0.02 18 1 0.01 0.01 -0.01 0.43 0.19 -0.29 0.04 0.02 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3293.4375 3364.7653 3392.0699 Red. masses -- 1.0882 1.0858 1.1045 Frc consts -- 6.9545 7.2428 7.4875 IR Inten -- 0.3447 2.4198 17.2571 Raman Activ -- 198.0189 75.9672 155.1043 Depolar (P) -- 0.1299 0.7500 0.1500 Depolar (U) -- 0.2299 0.8571 0.2608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 2 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 3 1 0.03 -0.03 0.02 0.52 -0.40 0.25 0.52 -0.40 0.25 4 1 0.03 0.03 0.02 -0.52 -0.40 -0.25 0.52 0.40 0.25 5 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 1 -0.01 0.55 -0.02 0.00 -0.06 0.00 0.00 -0.05 0.00 7 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.15 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.15 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 -0.01 -0.55 -0.02 0.00 -0.06 0.00 0.00 0.05 0.00 13 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.14 0.06 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.14 -0.06 0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1411.668661940.029142628.27941 X 0.99999 0.00000 -0.00409 Y 0.00000 1.00000 0.00000 Z 0.00409 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06136 0.04465 0.03295 Rotational constants (GHZ): 1.27845 0.93026 0.68666 Zero-point vibrational energy 526012.9 (Joules/Mol) 125.72009 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.23 201.62 260.79 291.30 418.82 (Kelvin) 504.11 600.97 602.26 681.66 828.25 900.67 919.43 971.08 1003.66 1054.22 1091.61 1200.30 1201.01 1232.95 1291.12 1300.27 1323.75 1398.93 1471.58 1472.84 1516.98 1573.93 1589.85 1611.91 1671.73 1704.46 1726.73 1739.13 1823.13 1846.36 1875.67 1908.72 1986.32 2003.94 2008.28 2064.51 2069.14 2097.83 2112.17 2123.84 2153.68 2175.15 2200.58 2391.89 2420.86 2630.82 2859.47 2987.22 4646.60 4665.84 4698.38 4708.13 4723.46 4730.42 4730.82 4738.52 4841.14 4880.43 Zero-point correction= 0.200348 (Hartree/Particle) Thermal correction to Energy= 0.209098 Thermal correction to Enthalpy= 0.210042 Thermal correction to Gibbs Free Energy= 0.165628 Sum of electronic and zero-point Energies= -605.518388 Sum of electronic and thermal Energies= -605.509637 Sum of electronic and thermal Enthalpies= -605.508693 Sum of electronic and thermal Free Energies= -605.553107 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.211 35.247 93.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.355 Vibrational 129.434 29.285 21.684 Vibration 1 0.595 1.979 4.922 Vibration 2 0.615 1.913 2.802 Vibration 3 0.630 1.865 2.315 Vibration 4 0.639 1.836 2.111 Vibration 5 0.687 1.690 1.468 Vibration 6 0.727 1.574 1.165 Vibration 7 0.781 1.432 0.900 Vibration 8 0.781 1.430 0.897 Vibration 9 0.831 1.308 0.727 Vibration 10 0.932 1.084 0.493 Q Log10(Q) Ln(Q) Total Bot 0.655214D-76 -76.183617 -175.419260 Total V=0 0.932693D+16 15.969739 36.771682 Vib (Bot) 0.730491D-90 -90.136385 -207.546697 Vib (Bot) 1 0.436052D+01 0.639538 1.472591 Vib (Bot) 2 0.145095D+01 0.161651 0.372216 Vib (Bot) 3 0.110761D+01 0.044385 0.102200 Vib (Bot) 4 0.983925D+00 -0.007038 -0.016206 Vib (Bot) 5 0.656558D+00 -0.182727 -0.420745 Vib (Bot) 6 0.526450D+00 -0.278643 -0.641600 Vib (Bot) 7 0.421118D+00 -0.375596 -0.864842 Vib (Bot) 8 0.419924D+00 -0.376829 -0.867681 Vib (Bot) 9 0.354885D+00 -0.449913 -1.035962 Vib (Bot) 10 0.265854D+00 -0.575357 -1.324809 Vib (V=0) 0.103985D+03 2.016970 4.644246 Vib (V=0) 1 0.488909D+01 0.689228 1.587006 Vib (V=0) 2 0.203468D+01 0.308496 0.710339 Vib (V=0) 3 0.171523D+01 0.234323 0.539548 Vib (V=0) 4 0.160368D+01 0.205118 0.472301 Vib (V=0) 5 0.132527D+01 0.122304 0.281615 Vib (V=0) 6 0.122605D+01 0.088508 0.203798 Vib (V=0) 7 0.115371D+01 0.062098 0.142985 Vib (V=0) 8 0.115294D+01 0.061808 0.142319 Vib (V=0) 9 0.111314D+01 0.046551 0.107187 Vib (V=0) 10 0.106628D+01 0.027873 0.064180 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.960401D+06 5.982453 13.775106 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006951 0.000011838 0.000005632 2 6 -0.000001966 -0.000005400 0.000002113 3 1 -0.000001037 -0.000003512 -0.000003256 4 1 -0.000000511 0.000002625 -0.000006847 5 6 0.000042360 -0.000034442 0.000005756 6 1 -0.000001343 0.000009518 -0.000002122 7 6 -0.000062563 0.000052216 -0.000031659 8 1 0.000011891 -0.000010680 0.000002625 9 6 0.000001569 0.000006837 0.000047929 10 1 0.000002586 -0.000003632 -0.000007253 11 6 0.000008498 0.000000756 -0.000009347 12 1 -0.000002897 -0.000003819 0.000003483 13 6 -0.000017305 0.000002504 0.000000945 14 1 0.000002253 0.000003483 -0.000004493 15 1 0.000001717 0.000001802 0.000006591 16 6 0.000003584 0.000003041 -0.000002916 17 1 -0.000002833 0.000003385 0.000000704 18 1 -0.000001973 0.000001529 0.000003680 19 6 0.000018177 -0.000002232 -0.000017608 20 6 0.000015616 -0.000021503 -0.000001230 21 8 -0.000001993 -0.000007633 0.000003796 22 8 -0.000006758 -0.000001306 0.000005585 23 8 -0.000000123 -0.000005377 -0.000002108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062563 RMS 0.000015214 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027128 RMS 0.000005320 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 --- 0.00116 0.00562 0.00633 0.01410 0.01722 Eigenvalues --- 0.01926 0.02272 0.02907 0.02971 0.03294 Eigenvalues --- 0.04024 0.04341 0.04647 0.04724 0.05028 Eigenvalues --- 0.05131 0.05173 0.05335 0.05361 0.05835 Eigenvalues --- 0.06110 0.06568 0.07788 0.08239 0.09304 Eigenvalues --- 0.09415 0.09805 0.10005 0.10938 0.12040 Eigenvalues --- 0.12593 0.12960 0.13898 0.17065 0.19258 Eigenvalues --- 0.20402 0.21958 0.22540 0.23484 0.25112 Eigenvalues --- 0.25792 0.25893 0.26556 0.27389 0.28310 Eigenvalues --- 0.28814 0.32358 0.33731 0.36999 0.37357 Eigenvalues --- 0.37705 0.37963 0.37981 0.38125 0.38270 Eigenvalues --- 0.38312 0.38469 0.40190 0.40287 0.40981 Eigenvalues --- 0.62726 1.03402 1.04946 Angle between quadratic step and forces= 60.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014872 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49337 0.00000 0.00000 0.00001 0.00001 2.49337 R2 2.02440 0.00000 0.00000 0.00000 0.00000 2.02440 R3 2.86565 0.00000 0.00000 -0.00004 -0.00004 2.86561 R4 2.02440 0.00000 0.00000 0.00000 0.00000 2.02440 R5 2.86563 0.00000 0.00000 -0.00002 -0.00002 2.86561 R6 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R7 2.93429 0.00002 0.00000 0.00021 0.00021 2.93451 R8 2.93365 -0.00001 0.00000 -0.00004 -0.00004 2.93361 R9 2.04264 -0.00001 0.00000 -0.00002 -0.00002 2.04262 R10 2.90141 -0.00003 0.00000 -0.00013 -0.00013 2.90128 R11 2.86516 -0.00003 0.00000 -0.00011 -0.00011 2.86505 R12 2.04262 0.00000 0.00000 -0.00001 -0.00001 2.04262 R13 2.93444 0.00000 0.00000 0.00006 0.00006 2.93451 R14 2.86505 0.00000 0.00000 0.00000 0.00000 2.86505 R15 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R16 2.93362 0.00000 0.00000 -0.00001 -0.00001 2.93361 R17 2.04702 0.00000 0.00000 0.00000 0.00000 2.04703 R18 2.04356 0.00000 0.00000 0.00001 0.00001 2.04357 R19 2.94537 0.00000 0.00000 -0.00001 -0.00001 2.94535 R20 2.04702 0.00000 0.00000 0.00000 0.00000 2.04703 R21 2.04358 0.00000 0.00000 -0.00001 -0.00001 2.04357 R22 2.61566 0.00000 0.00000 0.00001 0.00001 2.61567 R23 2.24763 0.00000 0.00000 -0.00001 -0.00001 2.24762 R24 2.61568 0.00000 0.00000 0.00000 0.00000 2.61567 R25 2.24762 0.00000 0.00000 0.00000 0.00000 2.24762 A1 2.16854 0.00000 0.00000 -0.00004 -0.00004 2.16850 A2 2.00220 0.00000 0.00000 -0.00001 -0.00001 2.00219 A3 2.11238 0.00001 0.00000 0.00004 0.00004 2.11242 A4 2.16845 0.00001 0.00000 0.00005 0.00005 2.16850 A5 2.00219 0.00000 0.00000 0.00000 0.00000 2.00219 A6 2.11248 -0.00001 0.00000 -0.00005 -0.00005 2.11242 A7 1.97234 0.00000 0.00000 0.00010 0.00010 1.97244 A8 1.86164 0.00000 0.00000 -0.00001 -0.00001 1.86163 A9 1.87639 0.00001 0.00000 0.00007 0.00007 1.87645 A10 1.91739 0.00000 0.00000 -0.00009 -0.00009 1.91730 A11 1.93750 0.00000 0.00000 -0.00001 -0.00001 1.93749 A12 1.89548 -0.00001 0.00000 -0.00006 -0.00006 1.89542 A13 1.91286 0.00000 0.00000 -0.00010 -0.00010 1.91276 A14 1.91649 0.00000 0.00000 -0.00003 -0.00003 1.91646 A15 1.94327 -0.00001 0.00000 -0.00021 -0.00021 1.94306 A16 1.96473 0.00000 0.00000 0.00013 0.00013 1.96486 A17 1.89781 0.00001 0.00000 0.00018 0.00018 1.89799 A18 1.82773 0.00001 0.00000 0.00004 0.00004 1.82777 A19 1.96473 0.00000 0.00000 0.00012 0.00012 1.96486 A20 1.91643 0.00001 0.00000 0.00003 0.00003 1.91646 A21 1.82776 0.00000 0.00000 0.00001 0.00001 1.82777 A22 1.91282 0.00000 0.00000 -0.00007 -0.00007 1.91276 A23 1.89797 0.00000 0.00000 0.00002 0.00002 1.89799 A24 1.94318 -0.00001 0.00000 -0.00012 -0.00012 1.94306 A25 1.86165 0.00000 0.00000 -0.00003 -0.00003 1.86163 A26 1.97247 0.00000 0.00000 -0.00003 -0.00003 1.97244 A27 1.87640 0.00001 0.00000 0.00005 0.00005 1.87645 A28 1.91733 0.00000 0.00000 -0.00003 -0.00003 1.91730 A29 1.89542 -0.00001 0.00000 -0.00001 -0.00001 1.89542 A30 1.93745 0.00000 0.00000 0.00004 0.00004 1.93749 A31 1.92193 0.00000 0.00000 0.00003 0.00003 1.92196 A32 1.89452 0.00000 0.00000 -0.00002 -0.00002 1.89450 A33 1.90858 0.00000 0.00000 0.00001 0.00001 1.90859 A34 1.87252 0.00000 0.00000 -0.00004 -0.00004 1.87248 A35 1.94021 0.00000 0.00000 -0.00003 -0.00003 1.94018 A36 1.92536 0.00000 0.00000 0.00004 0.00004 1.92541 A37 1.90861 0.00000 0.00000 -0.00002 -0.00002 1.90859 A38 1.92197 0.00000 0.00000 0.00000 0.00000 1.92196 A39 1.89448 0.00000 0.00000 0.00001 0.00001 1.89450 A40 1.94019 0.00000 0.00000 -0.00002 -0.00002 1.94018 A41 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A42 1.87246 0.00000 0.00000 0.00002 0.00002 1.87248 A43 1.90018 -0.00001 0.00000 -0.00004 -0.00004 1.90015 A44 2.25336 0.00000 0.00000 0.00002 0.00002 2.25338 A45 2.12945 0.00001 0.00000 0.00002 0.00002 2.12947 A46 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A47 2.25339 0.00000 0.00000 -0.00001 -0.00001 2.25338 A48 2.12946 0.00000 0.00000 0.00001 0.00001 2.12947 A49 1.96896 0.00000 0.00000 -0.00001 -0.00001 1.96895 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.12858 0.00000 0.00000 -0.00004 -0.00004 -3.12862 D3 3.12864 0.00000 0.00000 -0.00001 -0.00001 3.12862 D4 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D5 3.12425 0.00000 0.00000 -0.00002 -0.00002 3.12422 D6 1.01555 0.00000 0.00000 0.00004 0.00004 1.01559 D7 -1.01486 0.00001 0.00000 0.00008 0.00008 -1.01477 D8 -0.02984 0.00000 0.00000 -0.00004 -0.00004 -0.02988 D9 -2.13853 0.00000 0.00000 0.00001 0.00001 -2.13851 D10 2.11425 0.00000 0.00000 0.00006 0.00006 2.11431 D11 -1.01560 0.00000 0.00000 0.00000 0.00000 -1.01559 D12 -3.12430 0.00000 0.00000 0.00008 0.00008 -3.12422 D13 1.01476 0.00000 0.00000 0.00001 0.00001 1.01477 D14 2.13856 0.00000 0.00000 -0.00005 -0.00005 2.13851 D15 0.02985 0.00000 0.00000 0.00003 0.00003 0.02988 D16 -2.11427 0.00000 0.00000 -0.00004 -0.00004 -2.11431 D17 1.20444 0.00000 0.00000 0.00013 0.00013 1.20457 D18 -0.96228 0.00000 0.00000 0.00006 0.00006 -0.96223 D19 -2.97834 0.00000 0.00000 0.00015 0.00015 -2.97819 D20 -0.93902 0.00000 0.00000 0.00007 0.00007 -0.93895 D21 -3.10575 0.00000 0.00000 -0.00001 -0.00001 -3.10575 D22 1.16138 0.00000 0.00000 0.00009 0.00009 1.16147 D23 -3.06112 0.00000 0.00000 0.00017 0.00017 -3.06094 D24 1.05534 0.00000 0.00000 0.00010 0.00010 1.05544 D25 -0.96072 0.00000 0.00000 0.00019 0.00019 -0.96052 D26 3.09428 -0.00001 0.00000 -0.00003 -0.00003 3.09426 D27 -1.14380 -0.00001 0.00000 -0.00007 -0.00007 -1.14386 D28 0.95753 0.00000 0.00000 -0.00002 -0.00002 0.95751 D29 -1.02351 0.00000 0.00000 0.00014 0.00014 -1.02337 D30 1.02160 0.00000 0.00000 0.00010 0.00010 1.02170 D31 3.12292 0.00000 0.00000 0.00015 0.00015 3.12307 D32 1.08624 0.00000 0.00000 -0.00002 -0.00002 1.08622 D33 3.13134 0.00000 0.00000 -0.00006 -0.00006 3.13128 D34 -1.05052 0.00000 0.00000 -0.00001 -0.00001 -1.05053 D35 2.13627 0.00000 0.00000 -0.00009 -0.00009 2.13618 D36 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D37 -2.08789 0.00001 0.00000 0.00001 0.00001 -2.08788 D38 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D39 -2.13613 0.00000 0.00000 -0.00005 -0.00005 -2.13618 D40 2.05905 0.00001 0.00000 0.00007 0.00007 2.05912 D41 -2.05879 -0.00001 0.00000 -0.00034 -0.00034 -2.05912 D42 2.08824 -0.00001 0.00000 -0.00036 -0.00036 2.08788 D43 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D44 2.07114 0.00000 0.00000 -0.00004 -0.00004 2.07109 D45 -1.04990 0.00000 0.00000 0.00003 0.00003 -1.04987 D46 -2.10280 -0.00001 0.00000 -0.00019 -0.00019 -2.10299 D47 1.05935 -0.00001 0.00000 -0.00011 -0.00011 1.05923 D48 0.00106 0.00000 0.00000 0.00008 0.00008 0.00114 D49 -3.11997 0.00000 0.00000 0.00015 0.00015 -3.11983 D50 0.96214 0.00000 0.00000 0.00009 0.00009 0.96223 D51 3.10574 0.00000 0.00000 0.00002 0.00002 3.10575 D52 -1.05549 0.00000 0.00000 0.00005 0.00005 -1.05544 D53 -1.20454 0.00000 0.00000 -0.00004 -0.00004 -1.20457 D54 0.93906 0.00000 0.00000 -0.00011 -0.00011 0.93895 D55 3.06102 0.00000 0.00000 -0.00008 -0.00008 3.06094 D56 2.97814 0.00000 0.00000 0.00006 0.00006 2.97819 D57 -1.16145 0.00000 0.00000 -0.00002 -0.00002 -1.16147 D58 0.96051 0.00000 0.00000 0.00001 0.00001 0.96052 D59 -0.00146 0.00000 0.00000 0.00033 0.00033 -0.00113 D60 3.11943 0.00000 0.00000 0.00039 0.00039 3.11983 D61 2.10250 0.00000 0.00000 0.00049 0.00049 2.10299 D62 -1.05979 0.00001 0.00000 0.00056 0.00056 -1.05923 D63 -2.07144 0.00000 0.00000 0.00035 0.00035 -2.07109 D64 1.04946 0.00000 0.00000 0.00041 0.00041 1.04987 D65 -0.95755 0.00000 0.00000 0.00004 0.00004 -0.95751 D66 -3.09433 0.00000 0.00000 0.00008 0.00008 -3.09426 D67 1.14383 0.00000 0.00000 0.00004 0.00004 1.14386 D68 1.05050 0.00000 0.00000 0.00003 0.00003 1.05053 D69 -1.08628 0.00000 0.00000 0.00007 0.00007 -1.08622 D70 -3.13131 0.00000 0.00000 0.00003 0.00003 -3.13128 D71 -3.12309 0.00000 0.00000 0.00002 0.00002 -3.12307 D72 1.02331 0.00000 0.00000 0.00006 0.00006 1.02337 D73 -1.02172 0.00000 0.00000 0.00002 0.00002 -1.02170 D74 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D75 2.12586 0.00000 0.00000 -0.00005 -0.00005 2.12582 D76 -2.08235 0.00000 0.00000 -0.00003 -0.00003 -2.08237 D77 -2.12577 0.00000 0.00000 -0.00005 -0.00005 -2.12582 D78 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D79 2.07505 0.00000 0.00000 -0.00006 -0.00006 2.07499 D80 2.08238 0.00000 0.00000 -0.00001 -0.00001 2.08237 D81 -2.07496 0.00000 0.00000 -0.00004 -0.00004 -2.07500 D82 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D83 0.00228 0.00000 0.00000 -0.00030 -0.00030 0.00198 D84 -3.12037 0.00000 0.00000 -0.00036 -0.00036 -3.12073 D85 -0.00212 0.00000 0.00000 0.00014 0.00014 -0.00198 D86 3.12066 0.00000 0.00000 0.00007 0.00007 3.12073 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-2.505101D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3194 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0713 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5164 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0713 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5164 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0798 -DE/DX = 0.0 ! ! R7 R(5,7) 1.5528 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5524 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0809 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5354 -DE/DX = 0.0 ! ! R11 R(7,20) 1.5162 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0809 -DE/DX = 0.0 ! ! R13 R(9,11) 1.5528 -DE/DX = 0.0 ! ! R14 R(9,19) 1.5161 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0798 -DE/DX = 0.0 ! ! R16 R(11,16) 1.5524 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0832 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0814 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5586 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0832 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0814 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3841 -DE/DX = 0.0 ! ! R23 R(19,22) 1.1894 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3842 -DE/DX = 0.0 ! ! R25 R(20,23) 1.1894 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.2479 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.7174 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.0304 -DE/DX = 0.0 ! ! A4 A(1,2,4) 124.2428 -DE/DX = 0.0 ! ! A5 A(1,2,11) 114.717 -DE/DX = 0.0 ! ! A6 A(4,2,11) 121.0359 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.0067 -DE/DX = 0.0 ! ! A8 A(1,5,7) 106.6638 -DE/DX = 0.0 ! ! A9 A(1,5,13) 107.509 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.8586 -DE/DX = 0.0 ! ! A11 A(6,5,13) 111.0104 -DE/DX = 0.0 ! ! A12 A(7,5,13) 108.6031 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.5987 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.8066 -DE/DX = 0.0 ! ! A15 A(5,7,20) 111.3413 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.5705 -DE/DX = 0.0 ! ! A17 A(8,7,20) 108.7366 -DE/DX = 0.0 ! ! A18 A(9,7,20) 104.7212 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.571 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.8032 -DE/DX = 0.0 ! ! A21 A(7,9,19) 104.7227 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5968 -DE/DX = 0.0 ! ! A23 A(10,9,19) 108.7454 -DE/DX = 0.0 ! ! A24 A(11,9,19) 111.336 -DE/DX = 0.0 ! ! A25 A(2,11,9) 106.6649 -DE/DX = 0.0 ! ! A26 A(2,11,12) 113.0144 -DE/DX = 0.0 ! ! A27 A(2,11,16) 107.51 -DE/DX = 0.0 ! ! A28 A(9,11,12) 109.8549 -DE/DX = 0.0 ! ! A29 A(9,11,16) 108.5998 -DE/DX = 0.0 ! ! A30 A(12,11,16) 111.0075 -DE/DX = 0.0 ! ! A31 A(5,13,14) 110.1186 -DE/DX = 0.0 ! ! A32 A(5,13,15) 108.5477 -DE/DX = 0.0 ! ! A33 A(5,13,16) 109.3535 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.2874 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.1658 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.3152 -DE/DX = 0.0 ! ! A37 A(11,16,13) 109.3553 -DE/DX = 0.0 ! ! A38 A(11,16,17) 110.1205 -DE/DX = 0.0 ! ! A39 A(11,16,18) 108.5459 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.1649 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.3177 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.2838 -DE/DX = 0.0 ! ! A43 A(9,19,21) 108.8725 -DE/DX = 0.0 ! ! A44 A(9,19,22) 129.1082 -DE/DX = 0.0 ! ! A45 A(21,19,22) 122.0087 -DE/DX = 0.0 ! ! A46 A(7,20,21) 108.8705 -DE/DX = 0.0 ! ! A47 A(7,20,23) 129.11 -DE/DX = 0.0 ! ! A48 A(21,20,23) 122.009 -DE/DX = 0.0 ! ! A49 A(19,21,20) 112.8129 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0005 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) -179.2545 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 179.2577 -DE/DX = 0.0 ! ! D4 D(5,1,2,11) 0.0037 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 179.0061 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 58.187 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) -58.1469 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -1.7094 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -122.5286 -DE/DX = 0.0 ! ! D10 D(3,1,5,13) 121.1375 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) -58.1893 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) -179.0093 -DE/DX = 0.0 ! ! D13 D(1,2,11,16) 58.1417 -DE/DX = 0.0 ! ! D14 D(4,2,11,9) 122.5304 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) 1.7104 -DE/DX = 0.0 ! ! D16 D(4,2,11,16) -121.1385 -DE/DX = 0.0 ! ! D17 D(1,5,7,8) 69.0094 -DE/DX = 0.0 ! ! D18 D(1,5,7,9) -55.1348 -DE/DX = 0.0 ! ! D19 D(1,5,7,20) -170.6465 -DE/DX = 0.0 ! ! D20 D(6,5,7,8) -53.802 -DE/DX = 0.0 ! ! D21 D(6,5,7,9) -177.9462 -DE/DX = 0.0 ! ! D22 D(6,5,7,20) 66.5421 -DE/DX = 0.0 ! ! D23 D(13,5,7,8) -175.389 -DE/DX = 0.0 ! ! D24 D(13,5,7,9) 60.4668 -DE/DX = 0.0 ! ! D25 D(13,5,7,20) -55.0449 -DE/DX = 0.0 ! ! D26 D(1,5,13,14) 177.2894 -DE/DX = 0.0 ! ! D27 D(1,5,13,15) -65.5348 -DE/DX = 0.0 ! ! D28 D(1,5,13,16) 54.8622 -DE/DX = 0.0 ! ! D29 D(6,5,13,14) -58.6425 -DE/DX = 0.0 ! ! D30 D(6,5,13,15) 58.5332 -DE/DX = 0.0 ! ! D31 D(6,5,13,16) 178.9303 -DE/DX = 0.0 ! ! D32 D(7,5,13,14) 62.2368 -DE/DX = 0.0 ! ! D33 D(7,5,13,15) 179.4126 -DE/DX = 0.0 ! ! D34 D(7,5,13,16) -60.1904 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 122.3995 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) 0.0064 -DE/DX = 0.0 ! ! D37 D(5,7,9,19) -119.6272 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 0.0018 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -122.3913 -DE/DX = 0.0 ! ! D40 D(8,7,9,19) 117.9751 -DE/DX = 0.0 ! ! D41 D(20,7,9,10) -117.9597 -DE/DX = 0.0 ! ! D42 D(20,7,9,11) 119.6472 -DE/DX = 0.0 ! ! D43 D(20,7,9,19) 0.0135 -DE/DX = 0.0 ! ! D44 D(5,7,20,21) 118.6674 -DE/DX = 0.0 ! ! D45 D(5,7,20,23) -60.1546 -DE/DX = 0.0 ! ! D46 D(8,7,20,21) -120.4817 -DE/DX = 0.0 ! ! D47 D(8,7,20,23) 60.6963 -DE/DX = 0.0 ! ! D48 D(9,7,20,21) 0.0606 -DE/DX = 0.0 ! ! D49 D(9,7,20,23) -178.7614 -DE/DX = 0.0 ! ! D50 D(7,9,11,2) 55.1264 -DE/DX = 0.0 ! ! D51 D(7,9,11,12) 177.9457 -DE/DX = 0.0 ! ! D52 D(7,9,11,16) -60.4752 -DE/DX = 0.0 ! ! D53 D(10,9,11,2) -69.0149 -DE/DX = 0.0 ! ! D54 D(10,9,11,12) 53.8044 -DE/DX = 0.0 ! ! D55 D(10,9,11,16) 175.3835 -DE/DX = 0.0 ! ! D56 D(19,9,11,2) 170.6347 -DE/DX = 0.0 ! ! D57 D(19,9,11,12) -66.546 -DE/DX = 0.0 ! ! D58 D(19,9,11,16) 55.0331 -DE/DX = 0.0 ! ! D59 D(7,9,19,21) -0.0837 -DE/DX = 0.0 ! ! D60 D(7,9,19,22) 178.7304 -DE/DX = 0.0 ! ! D61 D(10,9,19,21) 120.4645 -DE/DX = 0.0 ! ! D62 D(10,9,19,22) -60.7214 -DE/DX = 0.0 ! ! D63 D(11,9,19,21) -118.6846 -DE/DX = 0.0 ! ! D64 D(11,9,19,22) 60.1295 -DE/DX = 0.0 ! ! D65 D(2,11,16,13) -54.8636 -DE/DX = 0.0 ! ! D66 D(2,11,16,17) -177.2921 -DE/DX = 0.0 ! ! D67 D(2,11,16,18) 65.5364 -DE/DX = 0.0 ! ! D68 D(9,11,16,13) 60.1891 -DE/DX = 0.0 ! ! D69 D(9,11,16,17) -62.2394 -DE/DX = 0.0 ! ! D70 D(9,11,16,18) -179.4109 -DE/DX = 0.0 ! ! D71 D(12,11,16,13) -178.9401 -DE/DX = 0.0 ! ! D72 D(12,11,16,17) 58.6314 -DE/DX = 0.0 ! ! D73 D(12,11,16,18) -58.5401 -DE/DX = 0.0 ! ! D74 D(5,13,16,11) 0.0013 -DE/DX = 0.0 ! ! D75 D(5,13,16,17) 121.803 -DE/DX = 0.0 ! ! D76 D(5,13,16,18) -119.3098 -DE/DX = 0.0 ! ! D77 D(14,13,16,11) -121.7974 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0043 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.8916 -DE/DX = 0.0 ! ! D80 D(15,13,16,11) 119.3118 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.8865 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0008 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) 0.1308 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) -178.7841 -DE/DX = 0.0 ! ! D85 D(7,20,21,19) -0.1215 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) 178.8005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C10H10O3|CYK13|16-Oct-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| 4-1-3 exo||0,1|C,-1.0818952257,-1.1382644295,0.7207345525|C,-1.4017140 786,-1.3369914593,-0.5438320349|H,-1.0460805759,-1.9107235622,1.462108 6527|H,-1.6581465627,-2.291099954,-0.95799689|C,-0.7394439584,0.297076 1343,1.0701611248|H,-0.4988304826,0.4313682947,2.1141905325|C,-1.98071 11789,1.1536324187,0.7005184462|H,-2.7935724658,0.9240232717,1.3749959 257|C,-2.3528074414,0.9224843382,-0.7710263034|H,-3.3667627723,0.56798 80328,-0.8918282301|C,-1.36656813,-0.0926765102,-1.4098497874|H,-1.649 0423112,-0.2833223137,-2.4344412519|C,0.4465730058,0.7277228599,0.1657 689872|H,0.6959082446,1.7660734628,0.3476056585|H,1.3132792547,0.13790 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EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:09:06 2015.