Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4968. 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 22-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.73375 3.17337 0. C -0.26692 3.34364 0.01226 C -1.01482 5.41261 0.01226 C -2.25148 4.60562 0.00078 H -2.10704 2.62668 -0.9032 H -2.10707 2.62569 0.90259 H -2.88919 4.78784 -0.9015 H -2.8876 4.78743 0.90428 C 0.31011 3.95007 -1.18112 H 1.42983 3.9431 -1.1945 C -0.25436 5.29831 -1.31646 H 0.6014 6.02042 -1.33113 H -1.3959 6.46687 0.01229 H 0.11416 2.28939 0.01226 C -0.2006 5.25381 1.23482 H -0.81456 5.44457 2.15169 C 0.25709 3.98619 1.23511 H -0.09424 3.44736 2.15175 O -0.00691 3.13561 -2.42582 O -0.8021 4.56917 -2.6018 C -0.75037 3.51709 -3.56894 H 0.10879 3.76323 -4.1573 H -1.6779 3.45899 -4.09922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4767 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(1,6) 1.1198 estimate D2E/DX2 ! ! R5 R(2,9) 1.4577 estimate D2E/DX2 ! ! R6 R(2,14) 1.121 estimate D2E/DX2 ! ! R7 R(2,17) 1.4774 estimate D2E/DX2 ! ! R8 R(3,4) 1.4767 estimate D2E/DX2 ! ! R9 R(3,11) 1.5352 estimate D2E/DX2 ! ! R10 R(3,13) 1.121 estimate D2E/DX2 ! ! R11 R(3,15) 1.4774 estimate D2E/DX2 ! ! R12 R(4,7) 1.1198 estimate D2E/DX2 ! ! R13 R(4,8) 1.1198 estimate D2E/DX2 ! ! R14 R(9,10) 1.1198 estimate D2E/DX2 ! ! R15 R(9,11) 1.4679 estimate D2E/DX2 ! ! R16 R(9,19) 1.5209 estimate D2E/DX2 ! ! R17 R(11,12) 1.1198 estimate D2E/DX2 ! ! R18 R(11,20) 1.576 estimate D2E/DX2 ! ! R19 R(15,16) 1.1198 estimate D2E/DX2 ! ! R20 R(15,17) 1.3477 estimate D2E/DX2 ! ! R21 R(17,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.416 estimate D2E/DX2 ! ! R23 R(20,21) 1.43 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 103.2525 estimate D2E/DX2 ! ! A2 A(2,1,5) 113.2098 estimate D2E/DX2 ! ! A3 A(2,1,6) 112.386 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.2554 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.4693 estimate D2E/DX2 ! ! A7 A(1,2,9) 115.745 estimate D2E/DX2 ! ! A8 A(1,2,14) 103.2516 estimate D2E/DX2 ! ! A9 A(1,2,17) 114.1614 estimate D2E/DX2 ! ! A10 A(9,2,14) 104.8732 estimate D2E/DX2 ! ! A11 A(9,2,17) 110.8717 estimate D2E/DX2 ! ! A12 A(14,2,17) 106.7648 estimate D2E/DX2 ! ! A13 A(4,3,11) 111.5556 estimate D2E/DX2 ! ! A14 A(4,3,13) 103.2526 estimate D2E/DX2 ! ! A15 A(4,3,15) 114.1549 estimate D2E/DX2 ! ! A16 A(11,3,13) 103.7942 estimate D2E/DX2 ! ! A17 A(11,3,15) 115.7983 estimate D2E/DX2 ! ! A18 A(13,3,15) 106.7627 estimate D2E/DX2 ! ! A19 A(1,4,3) 103.2522 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.2561 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.2558 estimate D2E/DX2 ! ! A22 A(3,4,7) 113.2185 estimate D2E/DX2 ! ! A23 A(3,4,8) 112.3776 estimate D2E/DX2 ! ! A24 A(7,4,8) 107.4686 estimate D2E/DX2 ! ! A25 A(2,9,10) 113.7665 estimate D2E/DX2 ! ! A26 A(2,9,11) 107.7806 estimate D2E/DX2 ! ! A27 A(2,9,19) 111.3898 estimate D2E/DX2 ! ! A28 A(10,9,11) 112.9 estimate D2E/DX2 ! ! A29 A(10,9,19) 101.2626 estimate D2E/DX2 ! ! A30 A(11,9,19) 109.6485 estimate D2E/DX2 ! ! A31 A(3,11,9) 100.3152 estimate D2E/DX2 ! ! A32 A(3,11,12) 109.9905 estimate D2E/DX2 ! ! A33 A(3,11,20) 124.6227 estimate D2E/DX2 ! ! A34 A(9,11,12) 107.4354 estimate D2E/DX2 ! ! A35 A(9,11,20) 77.5201 estimate D2E/DX2 ! ! A36 A(12,11,20) 123.5907 estimate D2E/DX2 ! ! A37 A(3,15,16) 110.9196 estimate D2E/DX2 ! ! A38 A(3,15,17) 106.7642 estimate D2E/DX2 ! ! A39 A(16,15,17) 110.2578 estimate D2E/DX2 ! ! A40 A(2,17,15) 106.7646 estimate D2E/DX2 ! ! A41 A(2,17,18) 110.9138 estimate D2E/DX2 ! ! A42 A(15,17,18) 110.2561 estimate D2E/DX2 ! ! A43 A(9,19,21) 128.7457 estimate D2E/DX2 ! ! A44 A(11,20,21) 151.5701 estimate D2E/DX2 ! ! A45 A(19,21,20) 70.8048 estimate D2E/DX2 ! ! A46 A(19,21,22) 94.8355 estimate D2E/DX2 ! ! A47 A(19,21,23) 147.2043 estimate D2E/DX2 ! ! A48 A(20,21,22) 103.3964 estimate D2E/DX2 ! ! A49 A(20,21,23) 110.1065 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.8506 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -66.0558 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.9697 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 64.4746 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 53.153 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -60.8214 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -176.3165 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 175.1496 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 61.1751 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -54.32 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0449 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 121.2857 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.2081 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.1857 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0551 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 118.5613 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.3077 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -118.4515 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0547 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -172.5201 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 61.484 estimate D2E/DX2 ! ! D21 D(1,2,9,19) -58.8373 estimate D2E/DX2 ! ! D22 D(14,2,9,10) -59.4795 estimate D2E/DX2 ! ! D23 D(14,2,9,11) 174.5246 estimate D2E/DX2 ! ! D24 D(14,2,9,19) 54.2033 estimate D2E/DX2 ! ! D25 D(17,2,9,10) 55.3972 estimate D2E/DX2 ! ! D26 D(17,2,9,11) -70.5988 estimate D2E/DX2 ! ! D27 D(17,2,9,19) 169.0799 estimate D2E/DX2 ! ! D28 D(1,2,17,15) -66.6009 estimate D2E/DX2 ! ! D29 D(1,2,17,18) 53.545 estimate D2E/DX2 ! ! D30 D(9,2,17,15) 66.2865 estimate D2E/DX2 ! ! D31 D(9,2,17,18) -173.5677 estimate D2E/DX2 ! ! D32 D(14,2,17,15) 179.9751 estimate D2E/DX2 ! ! D33 D(14,2,17,18) -59.879 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 69.0912 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -50.1222 estimate D2E/DX2 ! ! D36 D(11,3,4,8) -172.118 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 179.9715 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 60.758 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -61.2378 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -64.5384 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 176.2481 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 54.2523 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -74.4713 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 172.5563 estimate D2E/DX2 ! ! D45 D(4,3,11,20) 7.4084 estimate D2E/DX2 ! ! D46 D(13,3,11,9) 174.9931 estimate D2E/DX2 ! ! D47 D(13,3,11,12) 62.0206 estimate D2E/DX2 ! ! D48 D(13,3,11,20) -103.1272 estimate D2E/DX2 ! ! D49 D(15,3,11,9) 58.3438 estimate D2E/DX2 ! ! D50 D(15,3,11,12) -54.6286 estimate D2E/DX2 ! ! D51 D(15,3,11,20) 140.2235 estimate D2E/DX2 ! ! D52 D(4,3,15,16) -53.5977 estimate D2E/DX2 ! ! D53 D(4,3,15,17) 66.5533 estimate D2E/DX2 ! ! D54 D(11,3,15,16) 174.7952 estimate D2E/DX2 ! ! D55 D(11,3,15,17) -65.0539 estimate D2E/DX2 ! ! D56 D(13,3,15,16) 59.8228 estimate D2E/DX2 ! ! D57 D(13,3,15,17) 179.9737 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 7.7188 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 122.6402 estimate D2E/DX2 ! ! D60 D(2,9,11,20) -115.7303 estimate D2E/DX2 ! ! D61 D(10,9,11,3) -118.7869 estimate D2E/DX2 ! ! D62 D(10,9,11,12) -3.8654 estimate D2E/DX2 ! ! D63 D(10,9,11,20) 117.764 estimate D2E/DX2 ! ! D64 D(19,9,11,3) 129.1306 estimate D2E/DX2 ! ! D65 D(19,9,11,12) -115.9479 estimate D2E/DX2 ! ! D66 D(19,9,11,20) 5.6815 estimate D2E/DX2 ! ! D67 D(2,9,19,21) 117.64 estimate D2E/DX2 ! ! D68 D(10,9,19,21) -121.0732 estimate D2E/DX2 ! ! D69 D(11,9,19,21) -1.575 estimate D2E/DX2 ! ! D70 D(3,11,20,21) -113.8485 estimate D2E/DX2 ! ! D71 D(9,11,20,21) -19.8316 estimate D2E/DX2 ! ! D72 D(12,11,20,21) 82.9598 estimate D2E/DX2 ! ! D73 D(3,15,17,2) 0.0383 estimate D2E/DX2 ! ! D74 D(3,15,17,18) -120.5293 estimate D2E/DX2 ! ! D75 D(16,15,17,2) 120.6137 estimate D2E/DX2 ! ! D76 D(16,15,17,18) 0.046 estimate D2E/DX2 ! ! D77 D(9,19,21,20) -4.627 estimate D2E/DX2 ! ! D78 D(9,19,21,22) 97.8912 estimate D2E/DX2 ! ! D79 D(9,19,21,23) -102.1967 estimate D2E/DX2 ! ! D80 D(11,20,21,19) 18.2032 estimate D2E/DX2 ! ! D81 D(11,20,21,22) -72.3032 estimate D2E/DX2 ! ! D82 D(11,20,21,23) 163.3293 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733746 3.173375 0.000000 2 6 0 -0.266917 3.343640 0.012258 3 6 0 -1.014816 5.412612 0.012260 4 6 0 -2.251484 4.605617 0.000781 5 1 0 -2.107038 2.626678 -0.903203 6 1 0 -2.107070 2.625691 0.902587 7 1 0 -2.889191 4.787839 -0.901503 8 1 0 -2.887595 4.787426 0.904278 9 6 0 0.310108 3.950067 -1.181117 10 1 0 1.429828 3.943097 -1.194503 11 6 0 -0.254361 5.298311 -1.316462 12 1 0 0.601397 6.020424 -1.331130 13 1 0 -1.395904 6.466867 0.012292 14 1 0 0.114159 2.289389 0.012260 15 6 0 -0.200600 5.253805 1.234820 16 1 0 -0.814562 5.444565 2.151690 17 6 0 0.257087 3.986194 1.235109 18 1 0 -0.094236 3.447356 2.151746 19 8 0 -0.006909 3.135607 -2.425823 20 8 0 -0.802096 4.569168 -2.601802 21 6 0 -0.750366 3.517088 -3.568938 22 1 0 0.108790 3.763232 -4.157296 23 1 0 -1.677904 3.458989 -4.099219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476729 0.000000 3 C 2.351850 2.200000 0.000000 4 C 1.522948 2.351855 1.476727 0.000000 5 H 1.119821 2.176729 3.129290 2.180425 0.000000 6 H 1.119818 2.166633 3.122921 2.180417 1.805790 7 H 2.180425 3.130015 2.176830 1.119818 2.298344 8 H 2.180424 3.122206 2.166531 1.119821 2.923198 9 C 2.485081 1.457688 2.306211 2.896270 2.769691 10 H 3.468070 2.166694 3.097101 3.926792 3.785134 11 C 2.904652 2.363555 1.535207 2.490674 3.277319 12 H 3.915417 3.118306 2.187756 3.451753 4.363056 13 H 3.310798 3.321018 1.121018 2.048513 4.011347 14 H 2.048496 1.121010 3.321010 3.310787 2.426016 15 C 2.864177 2.268874 1.477437 2.479744 3.886831 16 H 3.260825 3.048110 2.149019 2.719373 4.352397 17 C 2.479836 1.477437 2.268868 2.863595 3.465508 18 H 2.719020 2.148949 3.047474 3.259131 3.749346 19 O 2.977920 2.460716 3.484950 3.617658 2.643468 20 O 3.096059 2.936264 2.754990 2.979176 2.891605 21 C 3.717862 3.617841 4.060533 4.022579 3.120823 22 H 4.585409 4.207421 4.622569 4.854906 4.097654 23 H 4.109537 4.348383 4.600065 4.295783 3.330378 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 C 3.455220 3.318970 3.908369 0.000000 10 H 4.317753 4.410597 4.874209 1.119822 0.000000 11 C 3.936954 2.715714 3.482329 1.467891 2.165172 12 H 4.883595 3.726667 4.323239 2.096123 2.240592 13 H 4.006622 2.425710 2.416880 3.266341 3.976246 14 H 2.416535 4.012147 4.005797 2.054360 2.433518 15 C 3.263740 3.465476 2.747128 2.792366 3.205910 16 H 3.343186 3.749316 2.507058 3.821781 4.299849 17 C 2.747868 3.886748 3.261969 2.417077 2.698183 18 H 2.507395 4.350976 3.339882 3.394729 3.710244 19 O 3.968501 3.655266 4.702811 1.520900 2.057280 20 O 4.214357 2.700888 4.085283 1.907519 2.711815 21 C 4.757076 3.647546 5.117731 2.648352 3.251564 22 H 5.639721 4.542895 5.970496 2.988825 3.248944 23 H 5.088874 3.668575 5.316303 3.564922 4.281324 11 12 13 14 15 11 C 0.000000 12 H 1.119814 0.000000 13 H 2.105762 2.448123 0.000000 14 H 3.309822 3.995337 4.442028 0.000000 15 C 2.552237 2.795533 2.096389 3.222032 0.000000 16 H 3.516148 3.803497 2.441328 3.923624 1.119817 17 C 2.914402 3.292753 3.222017 2.096410 1.347707 18 H 3.934481 4.385773 3.922887 2.441663 2.028626 19 O 2.443195 3.144925 4.355572 2.583600 4.233744 20 O 1.575996 2.385486 3.284412 3.587511 3.943374 21 C 2.914176 3.619632 4.684349 3.883250 5.137560 22 H 3.249413 3.650314 5.192226 4.422379 5.602896 23 H 3.626750 4.406640 5.102096 4.635053 5.818571 16 17 18 19 20 16 H 0.000000 17 C 2.028644 0.000000 18 H 2.123137 1.119820 0.000000 19 O 5.190108 3.767707 4.589003 0.000000 20 O 4.833442 4.022886 4.935154 1.648754 0.000000 21 C 6.036960 4.930912 5.758611 1.415969 1.430000 22 H 6.594146 5.399049 6.320206 1.845345 1.974540 23 H 6.615266 5.698876 6.448465 2.386851 2.059561 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.813343 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686507 -0.066531 1.545321 2 6 0 0.633244 -0.997087 0.399914 3 6 0 1.092705 0.937001 -0.542531 4 6 0 1.005331 1.272196 0.892994 5 1 0 -0.279680 -0.003348 2.107895 6 1 0 1.486084 -0.339947 2.280108 7 1 0 0.201977 2.017263 1.124270 8 1 0 1.967735 1.679896 1.294936 9 6 0 -0.452829 -0.774700 -0.546577 10 1 0 -0.542803 -1.573613 -1.326092 11 6 0 -0.280583 0.565684 -1.119646 12 1 0 -0.209875 0.448853 -2.231102 13 1 0 1.326856 1.922513 -1.022760 14 1 0 0.399129 -1.982594 0.880152 15 6 0 2.201997 0.022629 -0.883434 16 1 0 3.177756 0.418147 -0.502055 17 6 0 1.920816 -1.162015 -0.305620 18 1 0 2.734398 -1.447705 0.408847 19 8 0 -1.809716 -0.869461 0.133874 20 8 0 -1.644784 0.700450 -0.342113 21 6 0 -2.802066 0.130672 0.275099 22 1 0 -3.386719 -0.204368 -0.556062 23 1 0 -3.269590 0.849901 0.914654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4247944 1.0535282 1.0289599 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 684.4528775823 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.04D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -500.112090827 A.U. after 24 cycles NFock= 24 Conv=0.48D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09775 -19.07177 -10.28851 -10.26028 -10.22664 Alpha occ. eigenvalues -- -10.20113 -10.19983 -10.19563 -10.18357 -10.18157 Alpha occ. eigenvalues -- -10.17846 -1.08905 -0.91218 -0.85907 -0.78962 Alpha occ. eigenvalues -- -0.76200 -0.75546 -0.66396 -0.60580 -0.59114 Alpha occ. eigenvalues -- -0.57686 -0.53189 -0.51388 -0.49314 -0.47650 Alpha occ. eigenvalues -- -0.46287 -0.45517 -0.43357 -0.40925 -0.39840 Alpha occ. eigenvalues -- -0.37930 -0.36935 -0.34544 -0.33768 -0.32956 Alpha occ. eigenvalues -- -0.30637 -0.28312 -0.25230 -0.24188 -0.21239 Alpha occ. eigenvalues -- -0.11318 Alpha virt. eigenvalues -- -0.05444 -0.01902 0.02890 0.06653 0.09691 Alpha virt. eigenvalues -- 0.10536 0.12840 0.14112 0.14538 0.15252 Alpha virt. eigenvalues -- 0.17034 0.18015 0.18831 0.19173 0.20186 Alpha virt. eigenvalues -- 0.21799 0.23059 0.24345 0.24778 0.26181 Alpha virt. eigenvalues -- 0.27726 0.30005 0.30649 0.36815 0.39748 Alpha virt. eigenvalues -- 0.41633 0.47181 0.49039 0.51216 0.51344 Alpha virt. eigenvalues -- 0.52315 0.53971 0.56051 0.57063 0.58749 Alpha virt. eigenvalues -- 0.60636 0.62677 0.63937 0.66665 0.67162 Alpha virt. eigenvalues -- 0.67496 0.70199 0.70465 0.71699 0.72926 Alpha virt. eigenvalues -- 0.75911 0.77203 0.79522 0.80906 0.81288 Alpha virt. eigenvalues -- 0.82162 0.83426 0.83654 0.84873 0.85125 Alpha virt. eigenvalues -- 0.85692 0.86927 0.90306 0.90784 0.92666 Alpha virt. eigenvalues -- 0.93243 0.94840 0.95704 0.96539 0.98342 Alpha virt. eigenvalues -- 1.06857 1.10953 1.12677 1.15398 1.17837 Alpha virt. eigenvalues -- 1.22014 1.22664 1.25363 1.32135 1.33872 Alpha virt. eigenvalues -- 1.38515 1.41647 1.43036 1.46967 1.50458 Alpha virt. eigenvalues -- 1.53282 1.54811 1.57449 1.58074 1.61186 Alpha virt. eigenvalues -- 1.63366 1.64263 1.72009 1.74761 1.76361 Alpha virt. eigenvalues -- 1.77636 1.79149 1.80604 1.82486 1.82926 Alpha virt. eigenvalues -- 1.84530 1.87570 1.89046 1.91149 1.92639 Alpha virt. eigenvalues -- 1.98082 1.99265 1.99821 2.00376 2.01434 Alpha virt. eigenvalues -- 2.02752 2.05272 2.07116 2.07996 2.08994 Alpha virt. eigenvalues -- 2.09269 2.13014 2.14613 2.16043 2.17028 Alpha virt. eigenvalues -- 2.19450 2.21821 2.24821 2.25456 2.28343 Alpha virt. eigenvalues -- 2.29743 2.31121 2.31582 2.35798 2.36205 Alpha virt. eigenvalues -- 2.38646 2.41873 2.43851 2.44701 2.45802 Alpha virt. eigenvalues -- 2.47971 2.49187 2.51618 2.51733 2.53260 Alpha virt. eigenvalues -- 2.54362 2.56750 2.60423 2.64594 2.66270 Alpha virt. eigenvalues -- 2.67764 2.70186 2.70768 2.71190 2.73863 Alpha virt. eigenvalues -- 2.76544 2.77085 2.79211 2.80966 2.83066 Alpha virt. eigenvalues -- 2.85134 2.87517 2.90821 2.94789 2.98043 Alpha virt. eigenvalues -- 2.98700 3.03808 3.04662 3.10775 3.13813 Alpha virt. eigenvalues -- 3.17996 3.20526 3.25603 3.33356 3.35073 Alpha virt. eigenvalues -- 3.37540 3.39725 3.42102 3.44593 3.45297 Alpha virt. eigenvalues -- 3.46940 3.53807 3.55726 4.05720 4.24068 Alpha virt. eigenvalues -- 4.33003 4.46362 4.49525 4.56332 4.61277 Alpha virt. eigenvalues -- 4.77339 4.83520 4.87683 5.25130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007410 0.375204 -0.085071 0.336747 0.373975 0.371624 2 C 0.375204 5.082853 0.013916 -0.074525 -0.025763 -0.032161 3 C -0.085071 0.013916 5.136017 0.365623 0.001735 0.002342 4 C 0.336747 -0.074525 0.365623 5.019514 -0.030947 -0.035592 5 H 0.373975 -0.025763 0.001735 -0.030947 0.592118 -0.033627 6 H 0.371624 -0.032161 0.002342 -0.035592 -0.033627 0.652793 7 H -0.027798 0.001024 -0.025522 0.369237 -0.010518 0.004499 8 H -0.034827 0.002438 -0.033625 0.368536 0.004445 -0.014397 9 C -0.026997 0.332823 -0.073417 -0.024229 -0.010632 0.005542 10 H 0.007166 -0.047125 0.003947 0.000148 0.000410 -0.000120 11 C -0.021235 -0.078506 0.315591 -0.017460 0.002095 0.000069 12 H 0.000595 0.005881 -0.073653 0.006193 -0.000039 0.000030 13 H 0.009318 0.001373 0.365453 -0.057842 -0.000217 -0.000317 14 H -0.056562 0.368529 -0.000070 0.009523 -0.003026 -0.005092 15 C -0.037845 -0.101896 0.397701 -0.026164 0.000962 0.001070 16 H 0.000093 0.008134 -0.045052 -0.001347 0.000086 -0.000273 17 C -0.017807 0.354753 -0.103208 -0.040377 0.004975 -0.009230 18 H 0.000315 -0.045642 0.009186 -0.000150 -0.000309 0.006511 19 O -0.005946 -0.048461 0.003789 -0.000923 0.010801 0.000096 20 O 0.008452 0.001365 -0.029573 0.002256 0.001244 0.000166 21 C 0.000144 0.002797 0.000892 -0.000326 -0.000044 -0.000041 22 H 0.000086 -0.000716 -0.000305 0.000044 0.000180 0.000001 23 H 0.000110 0.000445 0.000082 0.000037 -0.000822 -0.000003 7 8 9 10 11 12 1 C -0.027798 -0.034827 -0.026997 0.007166 -0.021235 0.000595 2 C 0.001024 0.002438 0.332823 -0.047125 -0.078506 0.005881 3 C -0.025522 -0.033625 -0.073417 0.003947 0.315591 -0.073653 4 C 0.369237 0.368536 -0.024229 0.000148 -0.017460 0.006193 5 H -0.010518 0.004445 -0.010632 0.000410 0.002095 -0.000039 6 H 0.004499 -0.014397 0.005542 -0.000120 0.000069 0.000030 7 H 0.592551 -0.033171 0.004213 -0.000065 -0.009457 0.000364 8 H -0.033171 0.658688 0.000032 0.000029 0.005422 -0.000134 9 C 0.004213 0.000032 5.061038 0.336746 0.245020 -0.060023 10 H -0.000065 0.000029 0.336746 0.685315 -0.040794 -0.004874 11 C -0.009457 0.005422 0.245020 -0.040794 4.909518 0.377143 12 H 0.000364 -0.000134 -0.060023 -0.004874 0.377143 0.652758 13 H -0.002395 -0.005605 0.009518 -0.000484 -0.041918 -0.006888 14 H -0.000258 -0.000326 -0.041633 -0.007478 0.011857 -0.000342 15 C 0.004400 -0.008300 -0.014894 0.000750 -0.026765 0.004560 16 H -0.000274 0.006004 0.000213 0.000044 0.003326 -0.000100 17 C 0.000877 0.001053 -0.026754 0.002128 -0.013883 0.001082 18 H 0.000062 -0.000135 0.003609 0.000360 0.000188 0.000068 19 O 0.000399 -0.000011 0.310715 -0.043898 -0.030968 0.000330 20 O 0.008084 0.000239 -0.239521 0.023915 0.242770 -0.014917 21 C 0.000211 -0.000004 -0.013218 -0.001194 -0.012961 -0.000564 22 H 0.000011 0.000000 -0.000253 0.001706 -0.001932 0.000922 23 H -0.000113 0.000000 0.000252 -0.000145 0.001383 -0.000036 13 14 15 16 17 18 1 C 0.009318 -0.056562 -0.037845 0.000093 -0.017807 0.000315 2 C 0.001373 0.368529 -0.101896 0.008134 0.354753 -0.045642 3 C 0.365453 -0.000070 0.397701 -0.045052 -0.103208 0.009186 4 C -0.057842 0.009523 -0.026164 -0.001347 -0.040377 -0.000150 5 H -0.000217 -0.003026 0.000962 0.000086 0.004975 -0.000309 6 H -0.000317 -0.005092 0.001070 -0.000273 -0.009230 0.006511 7 H -0.002395 -0.000258 0.004400 -0.000274 0.000877 0.000062 8 H -0.005605 -0.000326 -0.008300 0.006004 0.001053 -0.000135 9 C 0.009518 -0.041633 -0.014894 0.000213 -0.026754 0.003609 10 H -0.000484 -0.007478 0.000750 0.000044 0.002128 0.000360 11 C -0.041918 0.011857 -0.026765 0.003326 -0.013883 0.000188 12 H -0.006888 -0.000342 0.004560 -0.000100 0.001082 0.000068 13 H 0.695897 -0.000044 -0.050940 -0.005831 0.012524 -0.000533 14 H -0.000044 0.676675 0.012025 -0.000451 -0.046394 -0.006308 15 C -0.050940 0.012025 5.073523 0.375592 0.530600 -0.048163 16 H -0.005831 -0.000451 0.375592 0.613885 -0.044997 -0.014821 17 C 0.012524 -0.046394 0.530600 -0.044997 5.103237 0.363285 18 H -0.000533 -0.006308 -0.048163 -0.014821 0.363285 0.639103 19 O -0.000088 0.001876 0.000087 0.000002 0.002959 -0.000063 20 O -0.000104 0.000648 0.000948 -0.000020 0.000812 0.000012 21 C 0.000048 -0.000089 -0.000019 0.000000 -0.000184 0.000001 22 H -0.000003 -0.000009 0.000003 0.000000 0.000024 0.000000 23 H -0.000001 0.000001 -0.000001 0.000000 -0.000009 0.000000 19 20 21 22 23 1 C -0.005946 0.008452 0.000144 0.000086 0.000110 2 C -0.048461 0.001365 0.002797 -0.000716 0.000445 3 C 0.003789 -0.029573 0.000892 -0.000305 0.000082 4 C -0.000923 0.002256 -0.000326 0.000044 0.000037 5 H 0.010801 0.001244 -0.000044 0.000180 -0.000822 6 H 0.000096 0.000166 -0.000041 0.000001 -0.000003 7 H 0.000399 0.008084 0.000211 0.000011 -0.000113 8 H -0.000011 0.000239 -0.000004 0.000000 0.000000 9 C 0.310715 -0.239521 -0.013218 -0.000253 0.000252 10 H -0.043898 0.023915 -0.001194 0.001706 -0.000145 11 C -0.030968 0.242770 -0.012961 -0.001932 0.001383 12 H 0.000330 -0.014917 -0.000564 0.000922 -0.000036 13 H -0.000088 -0.000104 0.000048 -0.000003 -0.000001 14 H 0.001876 0.000648 -0.000089 -0.000009 0.000001 15 C 0.000087 0.000948 -0.000019 0.000003 -0.000001 16 H 0.000002 -0.000020 0.000000 0.000000 0.000000 17 C 0.002959 0.000812 -0.000184 0.000024 -0.000009 18 H -0.000063 0.000012 0.000001 0.000000 0.000000 19 O 8.642213 -0.485526 0.282593 -0.064155 -0.014527 20 O -0.485526 9.007378 0.166863 -0.021234 -0.025324 21 C 0.282593 0.166863 4.525301 0.388719 0.320398 22 H -0.064155 -0.021234 0.388719 0.669697 -0.075734 23 H -0.014527 -0.025324 0.320398 -0.075734 0.656121 Mulliken charges: 1 1 C -0.177149 2 C -0.096739 3 C -0.146778 4 C -0.167976 5 H 0.122917 6 H 0.086109 7 H 0.123638 8 H 0.083648 9 C 0.221848 10 H 0.083515 11 C 0.181499 12 H 0.111645 13 H 0.079079 14 H 0.086948 15 C -0.087232 16 H 0.105786 17 C -0.075468 18 H 0.093424 19 O -0.561292 20 O -0.648934 21 C 0.340676 22 H 0.102949 23 H 0.137887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031877 2 C -0.009791 3 C -0.067699 4 C 0.039310 9 C 0.305363 11 C 0.293144 15 C 0.018554 17 C 0.017956 19 O -0.561292 20 O -0.648934 21 C 0.581512 Electronic spatial extent (au): = 1357.1781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7414 Y= 0.9347 Z= 0.6984 Tot= 1.3825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6835 YY= -69.3682 ZZ= -63.3867 XY= -1.3274 XZ= 0.4364 YZ= 1.5611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1293 YY= -5.5554 ZZ= 0.4261 XY= -1.3274 XZ= 0.4364 YZ= 1.5611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.1066 YYY= 2.9635 ZZZ= 0.0281 XYY= -1.3374 XXY= 8.3755 XXZ= 14.2744 XZZ= -10.9900 YZZ= 0.6371 YYZ= 2.0485 XYZ= -6.1673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.0139 YYYY= -388.3638 ZZZZ= -353.9680 XXXY= -14.1213 XXXZ= -0.1355 YYYX= 1.4833 YYYZ= 1.2481 ZZZX= 9.0393 ZZZY= -0.1003 XXYY= -254.2605 XXZZ= -239.0800 YYZZ= -123.4665 XXYZ= 6.0617 YYXZ= 2.0239 ZZXY= 0.8828 N-N= 6.844528775823D+02 E-N=-2.534929682059D+03 KE= 4.969504477497D+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 -0.051066802 -0.005792677 0.004621060 2 6 0.076429826 -0.130614999 -0.000456925 3 6 -0.046794600 0.147670309 -0.052505766 4 6 -0.047997522 -0.026423933 0.008779375 5 1 0.013756620 0.004557860 0.013365027 6 1 0.009056097 0.002632743 -0.012345270 7 1 0.013597935 0.004494064 0.012757781 8 1 0.008245992 0.003490809 -0.011984295 9 6 0.057338365 -0.047557382 -0.029434969 10 1 -0.012495455 -0.008904772 0.005267317 11 6 0.039047508 -0.064042076 -0.040399444 12 1 -0.023388317 0.004473807 -0.024327596 13 1 0.003681689 -0.004647519 0.001137744 14 1 0.000813805 0.008071713 -0.002520154 15 6 -0.029506447 -0.032329454 0.022939909 16 1 0.026513792 0.025499678 -0.007303925 17 6 -0.055510325 -0.004761269 0.034246890 18 1 0.037188279 -0.000131581 -0.003522041 19 8 0.142428595 -0.313018197 0.060547973 20 8 -0.239151892 0.369686192 -0.052045912 21 6 0.105285421 0.100510971 0.101398529 22 1 -0.002304962 -0.004343880 -0.040476239 23 1 -0.025167603 -0.028520409 0.012260929 ------------------------------------------------------------------- Cartesian Forces: Max 0.369686192 RMS 0.079361182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.232767876 RMS 0.043913209 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 --- 0.00783 0.00902 0.01084 0.01900 0.02143 Eigenvalues --- 0.02860 0.03020 0.03133 0.03826 0.04151 Eigenvalues --- 0.04446 0.04603 0.04907 0.05257 0.05322 Eigenvalues --- 0.05401 0.05694 0.05888 0.06109 0.06278 Eigenvalues --- 0.06690 0.07041 0.07084 0.07084 0.07405 Eigenvalues --- 0.07680 0.08101 0.08620 0.09560 0.10434 Eigenvalues --- 0.10780 0.11067 0.13009 0.13369 0.14488 Eigenvalues --- 0.17117 0.18932 0.19461 0.25214 0.25964 Eigenvalues --- 0.27143 0.28783 0.29633 0.30455 0.31461 Eigenvalues --- 0.31462 0.31496 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31583 Eigenvalues --- 0.34417 0.34801 0.34930 0.37230 0.37230 Eigenvalues --- 0.38912 0.41103 0.50028 RFO step: Lambda=-4.51397669D-01 EMin= 7.83027060D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.02997681 RMS(Int)= 0.00116508 Iteration 2 RMS(Cart)= 0.00141313 RMS(Int)= 0.00040674 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00040673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79061 0.04791 0.00000 0.02426 0.02431 2.81492 R2 2.87795 0.06780 0.00000 0.03507 0.03498 2.91294 R3 2.11616 -0.01759 0.00000 -0.00943 -0.00943 2.10673 R4 2.11615 -0.01426 0.00000 -0.00764 -0.00764 2.10851 R5 2.75463 0.02557 0.00000 0.01492 0.01518 2.76981 R6 2.11840 -0.00731 0.00000 -0.00392 -0.00392 2.11448 R7 2.79195 0.01578 0.00000 0.00828 0.00831 2.80026 R8 2.79061 0.04294 0.00000 0.02151 0.02143 2.81204 R9 2.90112 0.01730 0.00000 0.00803 0.00776 2.90888 R10 2.11842 -0.00562 0.00000 -0.00302 -0.00302 2.11540 R11 2.79195 0.02987 0.00000 0.01526 0.01531 2.80727 R12 2.11615 -0.01729 0.00000 -0.00927 -0.00927 2.10688 R13 2.11615 -0.01379 0.00000 -0.00739 -0.00739 2.10877 R14 2.11616 -0.01250 0.00000 -0.00670 -0.00670 2.10946 R15 2.77391 0.21010 0.00000 0.10616 0.10599 2.87990 R16 2.87408 -0.01055 0.00000 -0.00467 -0.00476 2.86932 R17 2.11614 -0.01467 0.00000 -0.00786 -0.00786 2.10828 R18 2.97820 -0.09115 0.00000 -0.05467 -0.05448 2.92372 R19 2.11615 -0.01617 0.00000 -0.00867 -0.00867 2.10748 R20 2.54680 0.02917 0.00000 0.01203 0.01217 2.55896 R21 2.11615 -0.01449 0.00000 -0.00776 -0.00776 2.10839 R22 2.67579 0.10607 0.00000 0.05192 0.05192 2.72772 R23 2.70231 0.06679 0.00000 0.03192 0.03194 2.73425 R24 2.02201 0.01940 0.00000 0.00968 0.00968 2.03169 R25 2.02201 0.01729 0.00000 0.00863 0.00863 2.03064 A1 1.80210 0.01511 0.00000 0.01022 0.01029 1.81239 A2 1.97588 -0.00551 0.00000 -0.00466 -0.00476 1.97113 A3 1.96151 -0.01054 0.00000 -0.00683 -0.00682 1.95469 A4 1.92433 0.00524 0.00000 0.00305 0.00303 1.92736 A5 1.92432 -0.00697 0.00000 -0.00309 -0.00309 1.92123 A6 1.87569 0.00283 0.00000 0.00152 0.00151 1.87720 A7 2.02013 -0.01256 0.00000 -0.00893 -0.00883 2.01130 A8 1.80208 0.02322 0.00000 0.01574 0.01572 1.81780 A9 1.99249 -0.02182 0.00000 -0.01329 -0.01332 1.97917 A10 1.83038 -0.00526 0.00000 -0.00141 -0.00140 1.82898 A11 1.93508 0.01698 0.00000 0.00775 0.00754 1.94261 A12 1.86340 0.00269 0.00000 0.00298 0.00309 1.86649 A13 1.94701 -0.00163 0.00000 -0.00244 -0.00255 1.94446 A14 1.80210 0.02634 0.00000 0.01795 0.01791 1.82001 A15 1.99238 -0.03045 0.00000 -0.01736 -0.01714 1.97524 A16 1.81155 -0.01349 0.00000 -0.00564 -0.00548 1.80607 A17 2.02106 0.02134 0.00000 0.00956 0.00931 2.03037 A18 1.86336 0.00087 0.00000 0.00074 0.00082 1.86418 A19 1.80209 0.00587 0.00000 0.00419 0.00413 1.80622 A20 1.92433 0.01498 0.00000 0.00817 0.00814 1.93247 A21 1.92433 -0.01157 0.00000 -0.00510 -0.00501 1.91932 A22 1.97603 -0.01223 0.00000 -0.00776 -0.00773 1.96831 A23 1.96136 0.00181 0.00000 -0.00009 -0.00012 1.96124 A24 1.87568 0.00132 0.00000 0.00080 0.00078 1.87646 A25 1.98560 0.00931 0.00000 0.00366 0.00361 1.98921 A26 1.88113 -0.00547 0.00000 -0.00110 -0.00145 1.87968 A27 1.94412 -0.01633 0.00000 -0.01022 -0.01002 1.93410 A28 1.97048 -0.00406 0.00000 -0.00225 -0.00191 1.96857 A29 1.76736 -0.02625 0.00000 -0.01662 -0.01670 1.75066 A30 1.91373 0.04395 0.00000 0.02706 0.02696 1.94068 A31 1.75083 -0.02146 0.00000 -0.00865 -0.00814 1.74269 A32 1.91970 0.01920 0.00000 0.01074 0.01039 1.93008 A33 2.17508 -0.04380 0.00000 -0.02723 -0.02806 2.14702 A34 1.87510 -0.01359 0.00000 -0.00743 -0.00761 1.86749 A35 1.35298 0.08846 0.00000 0.05973 0.06017 1.41315 A36 2.15706 0.00645 0.00000 0.00236 0.00188 2.15894 A37 1.93591 0.00409 0.00000 0.00459 0.00437 1.94029 A38 1.86339 0.03043 0.00000 0.01876 0.01874 1.88212 A39 1.92436 -0.00328 0.00000 0.00071 0.00067 1.92503 A40 1.86339 0.00822 0.00000 0.00589 0.00588 1.86927 A41 1.93581 0.01421 0.00000 0.01147 0.01148 1.94729 A42 1.92433 0.00350 0.00000 0.00440 0.00426 1.92859 A43 2.24704 -0.18193 0.00000 -0.11133 -0.11183 2.13520 A44 2.64540 -0.19443 0.00000 -0.12876 -0.12941 2.51599 A45 1.23578 0.23277 0.00000 0.14618 0.14702 1.38279 A46 1.65519 0.00950 0.00000 0.00866 0.00745 1.66265 A47 2.56920 -0.04580 0.00000 -0.03116 -0.03211 2.53709 A48 1.80461 0.03772 0.00000 0.02524 0.02348 1.82809 A49 1.92172 -0.15405 0.00000 -0.08962 -0.08783 1.83389 A50 2.02197 0.00960 0.00000 0.00267 0.00153 2.02350 D1 -1.15289 -0.00610 0.00000 -0.00019 -0.00022 -1.15311 D2 3.14106 -0.00851 0.00000 -0.00423 -0.00421 3.13685 D3 1.12529 -0.01551 0.00000 -0.01107 -0.01101 1.11429 D4 0.92770 0.00680 0.00000 0.00746 0.00740 0.93510 D5 -1.06153 0.00439 0.00000 0.00342 0.00341 -1.05812 D6 -3.07730 -0.00261 0.00000 -0.00342 -0.00339 -3.08069 D7 3.05694 -0.00166 0.00000 0.00075 0.00070 3.05764 D8 1.06771 -0.00407 0.00000 -0.00329 -0.00329 1.06442 D9 -0.94806 -0.01106 0.00000 -0.01014 -0.01009 -0.95815 D10 0.00078 0.00856 0.00000 0.00484 0.00478 0.00556 D11 2.11683 0.00502 0.00000 0.00219 0.00215 2.11898 D12 -2.09803 0.00876 0.00000 0.00507 0.00504 -2.09299 D13 -2.11509 0.00375 0.00000 0.00293 0.00288 -2.11221 D14 0.00096 0.00021 0.00000 0.00028 0.00026 0.00122 D15 2.06928 0.00395 0.00000 0.00317 0.00315 2.07243 D16 2.09976 0.00133 0.00000 0.00109 0.00107 2.10083 D17 -2.06737 -0.00220 0.00000 -0.00156 -0.00156 -2.06893 D18 0.00095 0.00154 0.00000 0.00133 0.00133 0.00228 D19 -3.01104 -0.01240 0.00000 -0.00949 -0.00943 -3.02048 D20 1.07310 -0.00950 0.00000 -0.00831 -0.00839 1.06471 D21 -1.02691 -0.05027 0.00000 -0.03477 -0.03459 -1.06149 D22 -1.03811 0.00626 0.00000 0.00434 0.00439 -1.03373 D23 3.04603 0.00916 0.00000 0.00551 0.00543 3.05145 D24 0.94603 -0.03161 0.00000 -0.02094 -0.02077 0.92526 D25 0.96686 0.01452 0.00000 0.01070 0.01080 0.97766 D26 -1.23218 0.01741 0.00000 0.01187 0.01184 -1.22034 D27 2.95100 -0.02335 0.00000 -0.01458 -0.01436 2.93664 D28 -1.16240 0.01138 0.00000 0.00815 0.00807 -1.15433 D29 0.93454 0.02880 0.00000 0.02366 0.02369 0.95822 D30 1.15692 -0.01077 0.00000 -0.00968 -0.00972 1.14719 D31 -3.02933 0.00665 0.00000 0.00583 0.00589 -3.02344 D32 3.14116 -0.00707 0.00000 -0.00587 -0.00589 3.13527 D33 -1.04509 0.01035 0.00000 0.00964 0.00972 -1.03537 D34 1.20587 0.01863 0.00000 0.00728 0.00711 1.21298 D35 -0.87480 0.00321 0.00000 -0.00120 -0.00128 -0.87608 D36 -3.00403 0.00929 0.00000 0.00367 0.00356 -3.00046 D37 3.14110 0.01600 0.00000 0.00901 0.00897 -3.13312 D38 1.06043 0.00057 0.00000 0.00054 0.00058 1.06101 D39 -1.06880 0.00666 0.00000 0.00540 0.00542 -1.06338 D40 -1.12641 0.01862 0.00000 0.01259 0.01250 -1.11391 D41 3.07611 0.00320 0.00000 0.00412 0.00412 3.08023 D42 0.94688 0.00928 0.00000 0.00898 0.00896 0.95584 D43 -1.29977 -0.00500 0.00000 -0.00115 -0.00114 -1.30091 D44 3.01168 0.01360 0.00000 0.00749 0.00766 3.01933 D45 0.12930 0.08461 0.00000 0.06348 0.06329 0.19259 D46 3.05420 -0.02772 0.00000 -0.01790 -0.01788 3.03632 D47 1.08246 -0.00911 0.00000 -0.00926 -0.00908 1.07338 D48 -1.79991 0.06190 0.00000 0.04673 0.04655 -1.75336 D49 1.01829 -0.03086 0.00000 -0.02000 -0.02004 0.99825 D50 -0.95345 -0.01226 0.00000 -0.01137 -0.01124 -0.96469 D51 2.44736 0.05876 0.00000 0.04462 0.04439 2.49176 D52 -0.93546 -0.02786 0.00000 -0.02364 -0.02369 -0.95914 D53 1.16157 -0.01073 0.00000 -0.00859 -0.00847 1.15311 D54 3.05075 -0.01553 0.00000 -0.01164 -0.01152 3.03923 D55 -1.13540 0.00160 0.00000 0.00340 0.00370 -1.13171 D56 1.04410 -0.01125 0.00000 -0.01046 -0.01046 1.03364 D57 3.14113 0.00588 0.00000 0.00459 0.00476 -3.13729 D58 0.13472 0.00306 0.00000 0.00232 0.00244 0.13716 D59 2.14048 0.01031 0.00000 0.00788 0.00781 2.14829 D60 -2.01988 0.03856 0.00000 0.02474 0.02485 -1.99502 D61 -2.07322 -0.00195 0.00000 0.00001 0.00022 -2.07301 D62 -0.06746 0.00529 0.00000 0.00556 0.00559 -0.06187 D63 2.05537 0.03354 0.00000 0.02242 0.02263 2.07800 D64 2.25375 0.00593 0.00000 0.00528 0.00551 2.25926 D65 -2.02367 0.01318 0.00000 0.01084 0.01088 -2.01279 D66 0.09916 0.04143 0.00000 0.02770 0.02792 0.12708 D67 2.05321 0.00144 0.00000 0.00079 0.00109 2.05430 D68 -2.11313 -0.01054 0.00000 -0.00936 -0.00869 -2.12182 D69 -0.02749 -0.00999 0.00000 -0.00897 -0.00825 -0.03574 D70 -1.98703 -0.03405 0.00000 -0.02906 -0.02810 -2.01513 D71 -0.34613 0.00706 0.00000 0.00545 0.00523 -0.34090 D72 1.44792 0.04603 0.00000 0.03401 0.03446 1.48238 D73 0.00067 0.00152 0.00000 0.00174 0.00192 0.00259 D74 -2.10363 -0.02262 0.00000 -0.01818 -0.01813 -2.12176 D75 2.10511 0.02305 0.00000 0.01906 0.01923 2.12434 D76 0.00080 -0.00109 0.00000 -0.00086 -0.00082 -0.00001 D77 -0.08076 -0.01982 0.00000 -0.01184 -0.01173 -0.09248 D78 1.70852 0.01909 0.00000 0.01333 0.01483 1.72336 D79 -1.78367 -0.09483 0.00000 -0.07247 -0.07115 -1.85482 D80 0.31771 -0.00030 0.00000 -0.00322 -0.00099 0.31671 D81 -1.26193 -0.05228 0.00000 -0.03825 -0.03865 -1.30058 D82 2.85063 -0.00360 0.00000 -0.00844 -0.00841 2.84223 Item Value Threshold Converged? Maximum Force 0.232768 0.000450 NO RMS Force 0.043913 0.000300 NO Maximum Displacement 0.159212 0.001800 NO RMS Displacement 0.030464 0.001200 NO Predicted change in Energy=-1.734946D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734366 3.157648 -0.004921 2 6 0 -0.253398 3.316332 0.015968 3 6 0 -1.018780 5.426668 -0.006506 4 6 0 -2.260414 4.606534 -0.014836 5 1 0 -2.099502 2.604942 -0.901607 6 1 0 -2.109814 2.619982 0.897803 7 1 0 -2.893091 4.790385 -0.914254 8 1 0 -2.895123 4.787687 0.884935 9 6 0 0.327996 3.915645 -1.188665 10 1 0 1.444177 3.913100 -1.203083 11 6 0 -0.261178 5.312779 -1.341628 12 1 0 0.595561 6.026890 -1.368661 13 1 0 -1.386316 6.484031 -0.004404 14 1 0 0.134071 2.266701 0.028385 15 6 0 -0.210093 5.250485 1.227113 16 1 0 -0.818187 5.453290 2.139709 17 6 0 0.250382 3.977134 1.242907 18 1 0 -0.092864 3.448909 2.163764 19 8 0 0.038615 3.061154 -2.409970 20 8 0 -0.869180 4.653419 -2.602302 21 6 0 -0.741083 3.545451 -3.524000 22 1 0 0.106533 3.795533 -4.136290 23 1 0 -1.687371 3.492337 -4.030370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489591 0.000000 3 C 2.379184 2.244957 0.000000 4 C 1.541459 2.386144 1.488067 0.000000 5 H 1.114834 2.180853 3.151397 2.195138 0.000000 6 H 1.115776 2.169980 3.144139 2.191341 1.799502 7 H 2.198946 3.163246 2.177591 1.114914 2.325104 8 H 2.190030 3.146220 2.173390 1.115912 2.930721 9 C 2.495826 1.465721 2.344035 2.924905 2.773642 10 H 3.479862 2.173472 3.128713 3.951807 3.789436 11 C 2.932859 2.414318 1.539313 2.501221 3.302338 12 H 3.939657 3.159914 2.195867 3.465089 4.380780 13 H 3.344543 3.364259 1.119421 2.071026 4.044866 14 H 2.070254 1.118933 3.363878 3.348170 2.442977 15 C 2.867278 2.282476 1.485541 2.482121 3.885899 16 H 3.272429 3.065265 2.155733 2.727467 4.359410 17 C 2.483517 1.481835 2.296292 2.877874 3.464651 18 H 2.735426 2.157863 3.078786 3.284001 3.759704 19 O 2.989487 2.456738 3.534173 3.662021 2.656093 20 O 3.119658 3.003719 2.712646 2.938147 2.932970 21 C 3.677081 3.580742 3.998607 3.968438 3.099484 22 H 4.567715 4.195287 4.580616 4.821467 4.092343 23 H 4.039612 4.296523 4.514436 4.206463 3.278182 6 7 8 9 10 6 H 0.000000 7 H 2.933892 0.000000 8 H 2.305606 1.799193 0.000000 9 C 3.460493 3.349011 3.930493 0.000000 10 H 4.326284 4.434517 4.894307 1.116277 0.000000 11 C 3.960260 2.717077 3.488692 1.523978 2.210550 12 H 4.905398 3.729091 4.335803 2.135731 2.283784 13 H 4.033398 2.442669 2.438237 3.307257 4.007270 14 H 2.432224 4.052315 4.032997 2.058600 2.437935 15 C 3.261430 3.463469 2.746024 2.811996 3.229715 16 H 3.352352 3.751181 2.516176 3.841375 4.320270 17 C 2.744355 3.898223 3.267926 2.433588 2.722521 18 H 2.521481 4.372073 3.358628 3.410828 3.730097 19 O 3.968846 3.717836 4.737524 1.518381 2.039116 20 O 4.233765 2.639030 4.035256 1.993968 2.803124 21 C 4.720409 3.604410 5.061793 2.594950 3.208923 22 H 5.624607 4.513201 5.933549 2.958372 3.225960 23 H 5.022584 3.584532 5.224636 3.509442 4.239952 11 12 13 14 15 11 C 0.000000 12 H 1.115655 0.000000 13 H 2.103791 2.449084 0.000000 14 H 3.363295 4.037788 4.483138 0.000000 15 C 2.570004 2.826646 2.102801 3.233939 0.000000 16 H 3.528415 3.825750 2.445898 3.939395 1.115231 17 C 2.953890 3.337804 3.243316 2.100994 1.354145 18 H 3.973677 4.426955 3.947903 2.451317 2.033895 19 O 2.510188 3.192194 4.419645 2.566290 4.252458 20 O 1.547166 2.356642 3.219883 3.690996 3.931323 21 C 2.848948 3.548189 4.630242 3.875634 5.075645 22 H 3.201153 3.588575 5.150641 4.436508 5.566258 23 H 3.546459 4.326712 5.024866 4.614470 5.737122 16 17 18 19 20 16 H 0.000000 17 C 2.031041 0.000000 18 H 2.131716 1.115713 0.000000 19 O 5.211142 3.771920 4.592024 0.000000 20 O 4.809268 4.061578 4.976836 1.842930 0.000000 21 C 5.976905 4.888022 5.725397 1.443446 1.446903 22 H 6.556785 5.384184 6.312732 1.877260 2.010249 23 H 6.532281 5.638916 6.396220 2.406376 2.014182 21 22 23 21 C 0.000000 22 H 1.075124 0.000000 23 H 1.074566 1.822427 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687419 -0.302195 1.522945 2 6 0 0.634713 -1.073597 0.249742 3 6 0 1.072995 1.026077 -0.412912 4 6 0 0.993767 1.138630 1.068775 5 1 0 -0.271150 -0.335586 2.091175 6 1 0 1.493651 -0.669654 2.201119 7 1 0 0.193201 1.837318 1.406360 8 1 0 1.953787 1.484572 1.520379 9 6 0 -0.469559 -0.723127 -0.648084 10 1 0 -0.562341 -1.393262 -1.535995 11 6 0 -0.308772 0.743523 -1.029650 12 1 0 -0.257626 0.787111 -2.143279 13 1 0 1.304554 2.065896 -0.756804 14 1 0 0.417459 -2.122246 0.574005 15 6 0 2.189811 0.162162 -0.874652 16 1 0 3.164692 0.506373 -0.456482 17 6 0 1.927638 -1.104382 -0.473605 18 1 0 2.751180 -1.487430 0.174366 19 8 0 -1.809311 -0.972405 0.021548 20 8 0 -1.627137 0.844676 -0.226279 21 6 0 -2.751734 0.089434 0.282069 22 1 0 -3.362192 -0.106580 -0.580955 23 1 0 -3.191301 0.716165 1.036180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3287249 1.0655634 1.0235206 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 678.8376024136 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997258 -0.073969 -0.002113 -0.000927 Ang= -8.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.264834149 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0079 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 -0.043994503 0.003315889 0.004220536 2 6 0.067189740 -0.115747367 -0.000017800 3 6 -0.040510002 0.131949892 -0.047734963 4 6 -0.036063721 -0.029383422 0.008234474 5 1 0.011965348 0.004051162 0.011004278 6 1 0.007922950 0.002088627 -0.010728176 7 1 0.011920162 0.003215951 0.010601091 8 1 0.007581623 0.003506886 -0.010249210 9 6 0.039269939 -0.020865646 -0.036001666 10 1 -0.012654716 -0.005856913 0.006277057 11 6 0.049092571 -0.100495947 -0.031076987 12 1 -0.021904728 0.003795368 -0.023397076 13 1 0.001932835 -0.005210651 0.001622481 14 1 -0.000822583 0.007125500 -0.001974510 15 6 -0.027579093 -0.037297184 0.018208361 16 1 0.024870086 0.025004045 -0.005852976 17 6 -0.056414637 0.004147463 0.027828602 18 1 0.035403945 -0.000690938 -0.002730553 19 8 0.061690721 -0.168816772 0.029708678 20 8 -0.163049994 0.226836505 -0.044322476 21 6 0.109132555 0.104486333 0.120614837 22 1 -0.005135021 -0.004205579 -0.036006174 23 1 -0.019843478 -0.030953202 0.011772173 ------------------------------------------------------------------- Cartesian Forces: Max 0.226836505 RMS 0.057084906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152460669 RMS 0.028890687 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= -1.53D-01 DEPred=-1.73D-01 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0216D+00 Trust test= 8.80D-01 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05506108 RMS(Int)= 0.00901081 Iteration 2 RMS(Cart)= 0.01239471 RMS(Int)= 0.00244394 Iteration 3 RMS(Cart)= 0.00018202 RMS(Int)= 0.00243826 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00243826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81492 0.03739 0.04861 0.00000 0.04881 2.86373 R2 2.91294 0.04376 0.06996 0.00000 0.06939 2.98232 R3 2.10673 -0.01478 -0.01885 0.00000 -0.01885 2.08788 R4 2.10851 -0.01235 -0.01528 0.00000 -0.01528 2.09323 R5 2.76981 0.02412 0.03036 0.00000 0.03191 2.80172 R6 2.11448 -0.00699 -0.00785 0.00000 -0.00785 2.10663 R7 2.80026 0.01327 0.01662 0.00000 0.01699 2.81725 R8 2.81204 0.03249 0.04286 0.00000 0.04236 2.85440 R9 2.90888 0.01298 0.01552 0.00000 0.01378 2.92266 R10 2.11540 -0.00555 -0.00603 0.00000 -0.00603 2.10937 R11 2.80727 0.02405 0.03063 0.00000 0.03093 2.83820 R12 2.10688 -0.01479 -0.01853 0.00000 -0.01853 2.08835 R13 2.10877 -0.01201 -0.01477 0.00000 -0.01477 2.09400 R14 2.10946 -0.01272 -0.01340 0.00000 -0.01340 2.09606 R15 2.87990 0.11468 0.21198 0.00000 0.20978 3.08969 R16 2.86932 -0.03191 -0.00952 0.00000 -0.01017 2.85915 R17 2.10828 -0.01383 -0.01572 0.00000 -0.01572 2.09256 R18 2.92372 -0.06903 -0.10896 0.00000 -0.10807 2.81565 R19 2.10748 -0.01380 -0.01733 0.00000 -0.01733 2.09015 R20 2.55896 0.01989 0.02433 0.00000 0.02536 2.58432 R21 2.10839 -0.01282 -0.01553 0.00000 -0.01553 2.09287 R22 2.72772 0.04056 0.10385 0.00000 0.10497 2.83269 R23 2.73425 0.01422 0.06389 0.00000 0.06449 2.79874 R24 2.03169 0.01548 0.01937 0.00000 0.01937 2.05106 R25 2.03064 0.01346 0.01726 0.00000 0.01726 2.04789 A1 1.81239 0.01160 0.02059 0.00000 0.02100 1.83339 A2 1.97113 -0.00483 -0.00952 0.00000 -0.01012 1.96100 A3 1.95469 -0.00849 -0.01364 0.00000 -0.01354 1.94115 A4 1.92736 0.00157 0.00606 0.00000 0.00594 1.93329 A5 1.92123 -0.00196 -0.00617 0.00000 -0.00607 1.91517 A6 1.87720 0.00224 0.00301 0.00000 0.00293 1.88013 A7 2.01130 -0.01043 -0.01766 0.00000 -0.01700 1.99431 A8 1.81780 0.01626 0.03145 0.00000 0.03124 1.84905 A9 1.97917 -0.01554 -0.02664 0.00000 -0.02677 1.95240 A10 1.82898 -0.00036 -0.00281 0.00000 -0.00272 1.82626 A11 1.94261 0.00898 0.01507 0.00000 0.01362 1.95623 A12 1.86649 0.00429 0.00618 0.00000 0.00690 1.87338 A13 1.94446 -0.00002 -0.00510 0.00000 -0.00571 1.93875 A14 1.82001 0.01898 0.03583 0.00000 0.03553 1.85554 A15 1.97524 -0.02160 -0.03428 0.00000 -0.03292 1.94232 A16 1.80607 -0.00670 -0.01097 0.00000 -0.00986 1.79621 A17 2.03037 0.01056 0.01861 0.00000 0.01682 2.04719 A18 1.86418 0.00193 0.00165 0.00000 0.00219 1.86637 A19 1.80622 0.00324 0.00826 0.00000 0.00791 1.81413 A20 1.93247 0.00933 0.01629 0.00000 0.01598 1.94846 A21 1.91932 -0.00528 -0.01002 0.00000 -0.00935 1.90996 A22 1.96831 -0.00935 -0.01546 0.00000 -0.01523 1.95308 A23 1.96124 0.00120 -0.00023 0.00000 -0.00039 1.96085 A24 1.87646 0.00106 0.00156 0.00000 0.00147 1.87793 A25 1.98921 0.00363 0.00722 0.00000 0.00681 1.99601 A26 1.87968 0.00133 -0.00289 0.00000 -0.00474 1.87494 A27 1.93410 -0.00854 -0.02004 0.00000 -0.01837 1.91573 A28 1.96857 -0.00198 -0.00382 0.00000 -0.00192 1.96665 A29 1.75066 -0.01321 -0.03341 0.00000 -0.03364 1.71702 A30 1.94068 0.01868 0.05391 0.00000 0.05261 1.99329 A31 1.74269 -0.00934 -0.01629 0.00000 -0.01316 1.72952 A32 1.93008 0.01377 0.02077 0.00000 0.01864 1.94873 A33 2.14702 -0.03281 -0.05612 0.00000 -0.06020 2.08682 A34 1.86749 -0.00886 -0.01523 0.00000 -0.01635 1.85113 A35 1.41315 0.06433 0.12035 0.00000 0.12218 1.53533 A36 2.15894 0.00089 0.00376 0.00000 0.00023 2.15917 A37 1.94029 0.00488 0.00875 0.00000 0.00753 1.94782 A38 1.88212 0.02235 0.03747 0.00000 0.03718 1.91930 A39 1.92503 0.00079 0.00134 0.00000 0.00115 1.92618 A40 1.86927 0.00374 0.01176 0.00000 0.01174 1.88102 A41 1.94729 0.01409 0.02297 0.00000 0.02301 1.97031 A42 1.92859 0.00576 0.00851 0.00000 0.00760 1.93618 A43 2.13520 -0.10695 -0.22367 0.00000 -0.22588 1.90932 A44 2.51599 -0.13707 -0.25882 0.00000 -0.26189 2.25410 A45 1.38279 0.15246 0.29404 0.00000 0.29902 1.68181 A46 1.66265 0.01492 0.01491 0.00000 0.00505 1.66770 A47 2.53709 -0.04946 -0.06421 0.00000 -0.06865 2.46845 A48 1.82809 0.02848 0.04696 0.00000 0.03569 1.86378 A49 1.83389 -0.09326 -0.17566 0.00000 -0.16631 1.66758 A50 2.02350 0.00689 0.00306 0.00000 -0.00409 2.01941 D1 -1.15311 0.00230 -0.00044 0.00000 -0.00046 -1.15357 D2 3.13685 -0.00242 -0.00842 0.00000 -0.00823 3.12863 D3 1.11429 -0.00974 -0.02202 0.00000 -0.02161 1.09268 D4 0.93510 0.00893 0.01481 0.00000 0.01452 0.94962 D5 -1.05812 0.00422 0.00682 0.00000 0.00676 -1.05136 D6 -3.08069 -0.00310 -0.00677 0.00000 -0.00662 -3.08731 D7 3.05764 0.00199 0.00141 0.00000 0.00122 3.05886 D8 1.06442 -0.00273 -0.00658 0.00000 -0.00654 1.05788 D9 -0.95815 -0.01005 -0.02017 0.00000 -0.01992 -0.97807 D10 0.00556 0.00656 0.00955 0.00000 0.00915 0.01471 D11 2.11898 0.00213 0.00430 0.00000 0.00401 2.12300 D12 -2.09299 0.00591 0.01007 0.00000 0.00979 -2.08320 D13 -2.11221 0.00468 0.00577 0.00000 0.00551 -2.10669 D14 0.00122 0.00025 0.00052 0.00000 0.00037 0.00159 D15 2.07243 0.00403 0.00629 0.00000 0.00616 2.07859 D16 2.10083 0.00216 0.00214 0.00000 0.00202 2.10286 D17 -2.06893 -0.00226 -0.00312 0.00000 -0.00311 -2.07204 D18 0.00228 0.00152 0.00266 0.00000 0.00267 0.00495 D19 -3.02048 -0.00968 -0.01887 0.00000 -0.01864 -3.03911 D20 1.06471 -0.01073 -0.01679 0.00000 -0.01728 1.04743 D21 -1.06149 -0.02939 -0.06917 0.00000 -0.06770 -1.12919 D22 -1.03373 0.00462 0.00877 0.00000 0.00894 -1.02479 D23 3.05145 0.00357 0.01085 0.00000 0.01030 3.06175 D24 0.92526 -0.01509 -0.04153 0.00000 -0.04012 0.88514 D25 0.97766 0.01373 0.02159 0.00000 0.02210 0.99976 D26 -1.22034 0.01268 0.02367 0.00000 0.02345 -1.19689 D27 2.93664 -0.00598 -0.02871 0.00000 -0.02697 2.90968 D28 -1.15433 0.00773 0.01615 0.00000 0.01568 -1.13865 D29 0.95822 0.02564 0.04737 0.00000 0.04751 1.00573 D30 1.14719 -0.01290 -0.01945 0.00000 -0.01965 1.12754 D31 -3.02344 0.00502 0.01178 0.00000 0.01217 -3.01127 D32 3.13527 -0.00638 -0.01179 0.00000 -0.01192 3.12335 D33 -1.03537 0.01154 0.01944 0.00000 0.01991 -1.01545 D34 1.21298 0.00718 0.01422 0.00000 0.01292 1.22590 D35 -0.87608 -0.00121 -0.00256 0.00000 -0.00321 -0.87928 D36 -3.00046 0.00344 0.00713 0.00000 0.00633 -2.99413 D37 -3.13312 0.00926 0.01794 0.00000 0.01751 -3.11562 D38 1.06101 0.00086 0.00117 0.00000 0.00138 1.06239 D39 -1.06338 0.00552 0.01085 0.00000 0.01091 -1.05246 D40 -1.11391 0.01235 0.02500 0.00000 0.02444 -1.08947 D41 3.08023 0.00396 0.00823 0.00000 0.00831 3.08853 D42 0.95584 0.00861 0.01791 0.00000 0.01784 0.97368 D43 -1.30091 -0.00150 -0.00228 0.00000 -0.00207 -1.30298 D44 3.01933 0.00818 0.01531 0.00000 0.01642 3.03575 D45 0.19259 0.06560 0.12658 0.00000 0.12478 0.31737 D46 3.03632 -0.01987 -0.03576 0.00000 -0.03546 3.00086 D47 1.07338 -0.01019 -0.01817 0.00000 -0.01698 1.05640 D48 -1.75336 0.04723 0.09310 0.00000 0.09138 -1.66198 D49 0.99825 -0.02319 -0.04008 0.00000 -0.04014 0.95811 D50 -0.96469 -0.01351 -0.02248 0.00000 -0.02166 -0.98635 D51 2.49176 0.04391 0.08879 0.00000 0.08670 2.57846 D52 -0.95914 -0.02472 -0.04737 0.00000 -0.04765 -1.00679 D53 1.15311 -0.00635 -0.01693 0.00000 -0.01625 1.13686 D54 3.03923 -0.01305 -0.02305 0.00000 -0.02224 3.01699 D55 -1.13171 0.00532 0.00739 0.00000 0.00916 -1.12255 D56 1.03364 -0.01194 -0.02092 0.00000 -0.02094 1.01270 D57 -3.13729 0.00643 0.00952 0.00000 0.01046 -3.12684 D58 0.13716 0.00195 0.00487 0.00000 0.00551 0.14267 D59 2.14829 0.01018 0.01563 0.00000 0.01517 2.16346 D60 -1.99502 0.02785 0.04971 0.00000 0.04981 -1.94521 D61 -2.07301 -0.00236 0.00043 0.00000 0.00166 -2.07135 D62 -0.06187 0.00587 0.01118 0.00000 0.01132 -0.05055 D63 2.07800 0.02354 0.04526 0.00000 0.04596 2.12396 D64 2.25926 0.00372 0.01101 0.00000 0.01242 2.27168 D65 -2.01279 0.01195 0.02176 0.00000 0.02208 -1.99071 D66 0.12708 0.02963 0.05584 0.00000 0.05672 0.18381 D67 2.05430 0.00283 0.00218 0.00000 0.00348 2.05777 D68 -2.12182 -0.00398 -0.01738 0.00000 -0.01383 -2.13565 D69 -0.03574 -0.00550 -0.01651 0.00000 -0.01296 -0.04870 D70 -2.01513 -0.03246 -0.05620 0.00000 -0.04919 -2.06433 D71 -0.34090 0.00036 0.01046 0.00000 0.00979 -0.33110 D72 1.48238 0.03138 0.06892 0.00000 0.07161 1.55399 D73 0.00259 0.00152 0.00383 0.00000 0.00485 0.00743 D74 -2.12176 -0.02146 -0.03626 0.00000 -0.03596 -2.15772 D75 2.12434 0.02210 0.03846 0.00000 0.03943 2.16377 D76 -0.00001 -0.00088 -0.00164 0.00000 -0.00137 -0.00139 D77 -0.09248 -0.01582 -0.02345 0.00000 -0.02489 -0.11737 D78 1.72336 0.01784 0.02967 0.00000 0.03770 1.76106 D79 -1.85482 -0.06644 -0.14230 0.00000 -0.13360 -1.98842 D80 0.31671 0.00674 -0.00198 0.00000 0.01033 0.32704 D81 -1.30058 -0.04265 -0.07731 0.00000 -0.07890 -1.37948 D82 2.84223 -0.01922 -0.01681 0.00000 -0.01504 2.82719 Item Value Threshold Converged? Maximum Force 0.152461 0.000450 NO RMS Force 0.028891 0.000300 NO Maximum Displacement 0.313586 0.001800 NO RMS Displacement 0.064061 0.001200 NO Predicted change in Energy=-1.159126D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737040 3.125480 -0.016060 2 6 0 -0.228032 3.260162 0.019350 3 6 0 -1.028700 5.453151 -0.049458 4 6 0 -2.279930 4.606996 -0.048022 5 1 0 -2.087964 2.560495 -0.898305 6 1 0 -2.114710 2.608223 0.887705 7 1 0 -2.904403 4.793000 -0.940603 8 1 0 -2.910021 4.788095 0.845321 9 6 0 0.360560 3.844290 -1.209665 10 1 0 1.469583 3.849392 -1.228088 11 6 0 -0.279964 5.336790 -1.397731 12 1 0 0.578518 6.034272 -1.449896 13 1 0 -1.369060 6.516209 -0.044030 14 1 0 0.171439 2.220065 0.056143 15 6 0 -0.227529 5.243893 1.203566 16 1 0 -0.820593 5.471886 2.108918 17 6 0 0.238254 3.958966 1.250938 18 1 0 -0.086626 3.454342 2.181721 19 8 0 0.124893 2.915950 -2.380907 20 8 0 -0.999039 4.819362 -2.595741 21 6 0 -0.716795 3.612857 -3.406998 22 1 0 0.107990 3.864264 -4.066209 23 1 0 -1.694260 3.568894 -3.872866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515420 0.000000 3 C 2.433293 2.335595 0.000000 4 C 1.578177 2.455359 1.510483 0.000000 5 H 1.104859 2.188829 3.195316 2.224410 0.000000 6 H 1.107691 2.176837 3.186112 2.213137 1.786848 7 H 2.235652 3.230180 2.179037 1.105108 2.377486 8 H 2.209559 3.195289 2.186847 1.108095 2.945881 9 C 2.518195 1.482607 2.421685 2.983843 2.782148 10 H 3.503639 2.187507 3.194155 4.003169 3.798178 11 C 2.986968 2.514597 1.546605 2.520749 3.350539 12 H 3.984817 3.241125 2.209543 3.488996 4.413786 13 H 3.410753 3.450768 1.116228 2.115371 4.110265 14 H 2.113595 1.114779 3.450266 3.423084 2.476241 15 C 2.872940 2.310315 1.501910 2.486858 3.883260 16 H 3.295607 3.099862 2.168466 2.744101 4.373307 17 C 2.490335 1.490824 2.351338 2.906629 3.462117 18 H 2.768078 2.175672 3.140207 3.333309 3.780328 19 O 3.017151 2.450361 3.633706 3.753020 2.687228 20 O 3.173111 3.140741 2.624143 2.859484 3.028122 21 C 3.574479 3.478957 3.841490 3.835938 3.046492 22 H 4.511501 4.143627 4.466645 4.732825 4.069109 23 H 3.882448 4.170670 4.314145 4.006257 3.165420 6 7 8 9 10 6 H 0.000000 7 H 2.956277 0.000000 8 H 2.320810 1.785940 0.000000 9 C 3.471856 3.410635 3.976234 0.000000 10 H 4.343298 4.483837 4.935698 1.109187 0.000000 11 C 4.004321 2.718888 3.499936 1.634991 2.302617 12 H 4.945267 3.732409 4.357853 2.213874 2.369999 13 H 4.086132 2.475999 2.480299 3.389607 4.070847 14 H 2.463461 4.132106 4.088151 2.067884 2.447270 15 C 3.256989 3.459251 2.744423 2.851039 3.276852 16 H 3.371448 3.755360 2.535736 3.880358 4.360389 17 C 2.737313 3.921066 3.280795 2.466308 2.770152 18 H 2.550200 4.413704 3.396531 3.442896 3.768905 19 O 3.974209 3.843752 4.808761 1.512998 2.002123 20 O 4.274137 2.524002 3.936209 2.172666 2.984193 21 C 4.626870 3.501639 4.926829 2.458155 3.095778 22 H 5.573087 4.439198 5.838235 2.867757 3.147870 23 H 4.874700 3.400154 5.022531 3.375021 4.133211 11 12 13 14 15 11 C 0.000000 12 H 1.107336 0.000000 13 H 2.099919 2.449853 0.000000 14 H 3.468644 4.120927 4.565087 0.000000 15 C 2.603484 2.883622 2.116218 3.258725 0.000000 16 H 3.550650 3.865093 2.454915 3.971442 1.106059 17 C 3.030247 3.423037 3.286319 2.110870 1.367566 18 H 4.048885 4.504120 3.996703 2.471461 2.044293 19 O 2.644052 3.285801 4.544750 2.534883 4.288586 20 O 1.489976 2.297315 3.086654 3.893437 3.900024 21 C 2.683267 3.372141 4.490485 3.836948 4.914973 22 H 3.072396 3.431534 5.039088 4.438603 5.457699 23 H 3.354398 4.136955 4.842768 4.553821 5.543202 16 17 18 19 20 16 H 0.000000 17 C 2.036225 0.000000 18 H 2.148137 1.107497 0.000000 19 O 5.252169 3.780347 4.599150 0.000000 20 O 4.753045 4.131357 5.051724 2.220890 0.000000 21 C 5.821691 4.767418 5.626368 1.498993 1.481032 22 H 6.448170 5.319585 6.264386 1.933864 2.073645 23 H 6.337697 5.490003 6.265431 2.441638 1.917824 21 22 23 21 C 0.000000 22 H 1.085373 0.000000 23 H 1.083699 1.836499 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692501 -0.433684 1.502689 2 6 0 0.633664 -1.146732 0.166800 3 6 0 1.027942 1.093930 -0.361390 4 6 0 0.973253 1.078278 1.148021 5 1 0 -0.247625 -0.533967 2.074370 6 1 0 1.513773 -0.828845 2.132245 7 1 0 0.181063 1.742383 1.538743 8 1 0 1.931145 1.393034 1.607635 9 6 0 -0.510745 -0.747520 -0.687063 10 1 0 -0.614637 -1.339698 -1.619173 11 6 0 -0.373367 0.856697 -0.971341 12 1 0 -0.364731 0.973077 -2.072511 13 1 0 1.253346 2.146692 -0.656095 14 1 0 0.449197 -2.220923 0.400934 15 6 0 2.155378 0.244901 -0.874978 16 1 0 3.130677 0.575648 -0.471538 17 6 0 1.931538 -1.067523 -0.562451 18 1 0 2.777461 -1.486177 0.016938 19 8 0 -1.809282 -1.151043 -0.023638 20 8 0 -1.585544 1.056073 -0.128190 21 6 0 -2.622369 0.074585 0.265677 22 1 0 -3.287292 -0.037327 -0.584845 23 1 0 -3.010535 0.658273 1.092140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1440197 1.0982802 1.0150535 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.0569531080 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.64D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999279 -0.037547 -0.005421 -0.001640 Ang= -4.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.418598146 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0096 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 -0.030582353 0.018704533 0.003105212 2 6 0.051776189 -0.086106901 0.001109308 3 6 -0.026394717 0.103048220 -0.035915532 4 6 -0.014003339 -0.033707419 0.007894985 5 1 0.008153661 0.002417364 0.006043644 6 1 0.005544926 0.000914711 -0.007338266 7 1 0.008324507 0.000962532 0.006074944 8 1 0.006145156 0.003566292 -0.006646740 9 6 0.026817267 0.000766963 -0.029677401 10 1 -0.009442879 0.001708924 0.011334907 11 6 0.044230473 -0.126958628 -0.015946507 12 1 -0.017055110 0.004279532 -0.019079313 13 1 -0.001086377 -0.005805029 0.002475576 14 1 -0.003261247 0.005311268 -0.001737431 15 6 -0.023736924 -0.046135454 0.010059989 16 1 0.021558590 0.024193616 -0.002509045 17 6 -0.058070774 0.020224764 0.014685684 18 1 0.031641281 -0.001911552 -0.000596047 19 8 -0.033631544 -0.004441742 0.003104297 20 8 -0.052216629 0.073283136 -0.014049635 21 6 0.083252049 0.083612082 0.087064968 22 1 -0.009933763 -0.000994102 -0.024798903 23 1 -0.008028442 -0.036933112 0.005341305 ------------------------------------------------------------------- Cartesian Forces: Max 0.126958628 RMS 0.035848723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057262956 RMS 0.013824242 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 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.707 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.17586. Iteration 1 RMS(Cart)= 0.06251027 RMS(Int)= 0.01541387 Iteration 2 RMS(Cart)= 0.02281049 RMS(Int)= 0.00441657 Iteration 3 RMS(Cart)= 0.00048933 RMS(Int)= 0.00438611 Iteration 4 RMS(Cart)= 0.00000463 RMS(Int)= 0.00438611 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00438611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86373 0.01971 0.05739 0.00000 0.05761 2.92134 R2 2.98232 0.00939 0.08159 0.00000 0.08049 3.06281 R3 2.08788 -0.00865 -0.02217 0.00000 -0.02217 2.06571 R4 2.09323 -0.00830 -0.01796 0.00000 -0.01796 2.07527 R5 2.80172 0.01671 0.03752 0.00000 0.04011 2.84183 R6 2.10663 -0.00618 -0.00923 0.00000 -0.00923 2.09740 R7 2.81725 0.00847 0.01998 0.00000 0.02101 2.83826 R8 2.85440 0.01582 0.04981 0.00000 0.04896 2.90336 R9 2.92266 0.00628 0.01620 0.00000 0.01310 2.93576 R10 2.10937 -0.00519 -0.00710 0.00000 -0.00710 2.10227 R11 2.83820 0.01346 0.03637 0.00000 0.03696 2.87516 R12 2.08835 -0.00945 -0.02179 0.00000 -0.02179 2.06656 R13 2.09400 -0.00827 -0.01737 0.00000 -0.01737 2.07663 R14 2.09606 -0.00962 -0.01575 0.00000 -0.01575 2.08031 R15 3.08969 0.00748 0.24668 0.00000 0.23900 3.32868 R16 2.85915 -0.04199 -0.01196 0.00000 -0.01424 2.84491 R17 2.09256 -0.00963 -0.01848 0.00000 -0.01848 2.07408 R18 2.81565 -0.04046 -0.12708 0.00000 -0.12694 2.68870 R19 2.09015 -0.00863 -0.02038 0.00000 -0.02038 2.06977 R20 2.58432 0.00285 0.02982 0.00000 0.03210 2.61643 R21 2.09287 -0.00891 -0.01826 0.00000 -0.01826 2.07461 R22 2.83269 -0.02292 0.12343 0.00000 0.12905 2.96174 R23 2.79874 -0.02543 0.07583 0.00000 0.07978 2.87852 R24 2.05106 0.00728 0.02277 0.00000 0.02277 2.07383 R25 2.04789 0.00645 0.02029 0.00000 0.02029 2.06819 A1 1.83339 0.00682 0.02469 0.00000 0.02532 1.85870 A2 1.96100 -0.00345 -0.01190 0.00000 -0.01294 1.94806 A3 1.94115 -0.00549 -0.01592 0.00000 -0.01568 1.92547 A4 1.93329 -0.00198 0.00698 0.00000 0.00662 1.93991 A5 1.91517 0.00281 -0.00713 0.00000 -0.00672 1.90844 A6 1.88013 0.00137 0.00345 0.00000 0.00328 1.88341 A7 1.99431 -0.00610 -0.01998 0.00000 -0.01888 1.97543 A8 1.84905 0.00738 0.03674 0.00000 0.03621 1.88526 A9 1.95240 -0.00868 -0.03148 0.00000 -0.03153 1.92087 A10 1.82626 0.00395 -0.00320 0.00000 -0.00285 1.82341 A11 1.95623 -0.00055 0.01602 0.00000 0.01320 1.96944 A12 1.87338 0.00654 0.00811 0.00000 0.00944 1.88282 A13 1.93875 0.00159 -0.00672 0.00000 -0.00771 1.93104 A14 1.85554 0.00978 0.04178 0.00000 0.04107 1.89661 A15 1.94232 -0.01128 -0.03871 0.00000 -0.03620 1.90612 A16 1.79621 0.00051 -0.01159 0.00000 -0.00931 1.78690 A17 2.04719 -0.00081 0.01978 0.00000 0.01599 2.06317 A18 1.86637 0.00283 0.00257 0.00000 0.00361 1.86998 A19 1.81413 0.00142 0.00930 0.00000 0.00867 1.82280 A20 1.94846 0.00186 0.01879 0.00000 0.01799 1.96645 A21 1.90996 0.00134 -0.01100 0.00000 -0.00958 1.90038 A22 1.95308 -0.00523 -0.01791 0.00000 -0.01742 1.93565 A23 1.96085 -0.00031 -0.00046 0.00000 -0.00077 1.96009 A24 1.87793 0.00106 0.00173 0.00000 0.00154 1.87947 A25 1.99601 -0.00368 0.00800 0.00000 0.00714 2.00315 A26 1.87494 0.00785 -0.00558 0.00000 -0.00772 1.86722 A27 1.91573 0.00346 -0.02160 0.00000 -0.01728 1.89845 A28 1.96665 -0.00007 -0.00226 0.00000 0.00028 1.96692 A29 1.71702 0.00470 -0.03956 0.00000 -0.03923 1.67779 A30 1.99329 -0.01345 0.06186 0.00000 0.05735 2.05064 A31 1.72952 0.00231 -0.01548 0.00000 -0.01000 1.71952 A32 1.94873 0.00497 0.02192 0.00000 0.01834 1.96706 A33 2.08682 -0.01617 -0.07078 0.00000 -0.07504 2.01178 A34 1.85113 -0.00218 -0.01923 0.00000 -0.02139 1.82974 A35 1.53533 0.03382 0.14367 0.00000 0.14432 1.67965 A36 2.15917 -0.00529 0.00027 0.00000 -0.00706 2.15212 A37 1.94782 0.00595 0.00885 0.00000 0.00693 1.95475 A38 1.91930 0.01139 0.04372 0.00000 0.04279 1.96209 A39 1.92618 0.00471 0.00135 0.00000 0.00114 1.92731 A40 1.88102 0.00028 0.01381 0.00000 0.01376 1.89478 A41 1.97031 0.01265 0.02706 0.00000 0.02708 1.99739 A42 1.93618 0.00677 0.00893 0.00000 0.00731 1.94349 A43 1.90932 -0.01688 -0.26560 0.00000 -0.26614 1.64319 A44 2.25410 -0.05726 -0.30794 0.00000 -0.31042 1.94368 A45 1.68181 0.04815 0.35160 0.00000 0.35971 2.04152 A46 1.66770 0.01958 0.00594 0.00000 -0.01688 1.65082 A47 2.46845 -0.04711 -0.08072 0.00000 -0.08560 2.38284 A48 1.86378 0.01357 0.04197 0.00000 0.02089 1.88467 A49 1.66758 -0.01191 -0.19555 0.00000 -0.18408 1.48350 A50 2.01941 0.00113 -0.00481 0.00000 -0.01780 2.00161 D1 -1.15357 0.00995 -0.00054 0.00000 -0.00004 -1.15361 D2 3.12863 0.00371 -0.00967 0.00000 -0.00904 3.11959 D3 1.09268 -0.00396 -0.02541 0.00000 -0.02461 1.06807 D4 0.94962 0.00998 0.01708 0.00000 0.01686 0.96648 D5 -1.05136 0.00374 0.00795 0.00000 0.00785 -1.04351 D6 -3.08731 -0.00394 -0.00779 0.00000 -0.00771 -3.09502 D7 3.05886 0.00543 0.00144 0.00000 0.00144 3.06030 D8 1.05788 -0.00081 -0.00769 0.00000 -0.00757 1.05031 D9 -0.97807 -0.00849 -0.02342 0.00000 -0.02313 -1.00120 D10 0.01471 0.00372 0.01076 0.00000 0.01001 0.02472 D11 2.12300 -0.00070 0.00472 0.00000 0.00404 2.12704 D12 -2.08320 0.00264 0.01152 0.00000 0.01089 -2.07231 D13 -2.10669 0.00478 0.00648 0.00000 0.00614 -2.10055 D14 0.00159 0.00036 0.00044 0.00000 0.00017 0.00177 D15 2.07859 0.00370 0.00724 0.00000 0.00702 2.08560 D16 2.10286 0.00254 0.00238 0.00000 0.00227 2.10512 D17 -2.07204 -0.00188 -0.00366 0.00000 -0.00370 -2.07574 D18 0.00495 0.00146 0.00314 0.00000 0.00314 0.00809 D19 -3.03911 -0.00801 -0.02191 0.00000 -0.02185 -3.06096 D20 1.04743 -0.01145 -0.02032 0.00000 -0.02122 1.02621 D21 -1.12919 -0.00215 -0.07961 0.00000 -0.07605 -1.20525 D22 -1.02479 0.00029 0.01051 0.00000 0.01043 -1.01436 D23 3.06175 -0.00315 0.01211 0.00000 0.01106 3.07281 D24 0.88514 0.00614 -0.04718 0.00000 -0.04378 0.84136 D25 0.99976 0.01005 0.02598 0.00000 0.02653 1.02628 D26 -1.19689 0.00661 0.02758 0.00000 0.02715 -1.16974 D27 2.90968 0.01590 -0.03171 0.00000 -0.02768 2.88199 D28 -1.13865 0.00367 0.01844 0.00000 0.01767 -1.12098 D29 1.00573 0.02073 0.05587 0.00000 0.05613 1.06187 D30 1.12754 -0.01272 -0.02311 0.00000 -0.02351 1.10403 D31 -3.01127 0.00433 0.01431 0.00000 0.01496 -2.99631 D32 3.12335 -0.00443 -0.01401 0.00000 -0.01417 3.10918 D33 -1.01545 0.01262 0.02341 0.00000 0.02429 -0.99116 D34 1.22590 -0.00489 0.01519 0.00000 0.01226 1.23816 D35 -0.87928 -0.00523 -0.00377 0.00000 -0.00533 -0.88462 D36 -2.99413 -0.00259 0.00744 0.00000 0.00564 -2.98849 D37 -3.11562 0.00161 0.02059 0.00000 0.01944 -3.09617 D38 1.06239 0.00126 0.00162 0.00000 0.00185 1.06424 D39 -1.05246 0.00390 0.01283 0.00000 0.01283 -1.03963 D40 -1.08947 0.00480 0.02873 0.00000 0.02772 -1.06175 D41 3.08853 0.00446 0.00977 0.00000 0.01013 3.09866 D42 0.97368 0.00709 0.02098 0.00000 0.02110 0.99478 D43 -1.30298 0.00232 -0.00243 0.00000 -0.00165 -1.30462 D44 3.03575 0.00201 0.01931 0.00000 0.02152 3.05727 D45 0.31737 0.04000 0.14672 0.00000 0.14220 0.45956 D46 3.00086 -0.00985 -0.04170 0.00000 -0.04077 2.96009 D47 1.05640 -0.01016 -0.01997 0.00000 -0.01760 1.03880 D48 -1.66198 0.02783 0.10745 0.00000 0.10307 -1.55891 D49 0.95811 -0.01330 -0.04720 0.00000 -0.04704 0.91107 D50 -0.98635 -0.01361 -0.02547 0.00000 -0.02387 -1.01022 D51 2.57846 0.02438 0.10195 0.00000 0.09680 2.67526 D52 -1.00679 -0.02026 -0.05602 0.00000 -0.05646 -1.06325 D53 1.13686 -0.00212 -0.01910 0.00000 -0.01808 1.11878 D54 3.01699 -0.01067 -0.02615 0.00000 -0.02461 2.99238 D55 -1.12255 0.00747 0.01077 0.00000 0.01377 -1.10878 D56 1.01270 -0.01287 -0.02463 0.00000 -0.02468 0.98802 D57 -3.12684 0.00527 0.01229 0.00000 0.01370 -3.11314 D58 0.14267 0.00162 0.00648 0.00000 0.00743 0.15010 D59 2.16346 0.00725 0.01784 0.00000 0.01686 2.18032 D60 -1.94521 0.01235 0.05857 0.00000 0.05714 -1.88807 D61 -2.07135 0.00048 0.00195 0.00000 0.00385 -2.06750 D62 -0.05055 0.00612 0.01331 0.00000 0.01328 -0.03727 D63 2.12396 0.01122 0.05404 0.00000 0.05356 2.17752 D64 2.27168 0.00297 0.01461 0.00000 0.01762 2.28930 D65 -1.99071 0.00861 0.02597 0.00000 0.02705 -1.96366 D66 0.18381 0.01371 0.06670 0.00000 0.06733 0.25113 D67 2.05777 0.00309 0.00409 0.00000 0.00414 2.06192 D68 -2.13565 0.00258 -0.01627 0.00000 -0.01233 -2.14798 D69 -0.04870 -0.00039 -0.01524 0.00000 -0.01253 -0.06123 D70 -2.06433 -0.02887 -0.05785 0.00000 -0.04234 -2.10666 D71 -0.33110 -0.00788 0.01151 0.00000 0.01337 -0.31773 D72 1.55399 0.01185 0.08420 0.00000 0.08889 1.64288 D73 0.00743 0.00125 0.00570 0.00000 0.00731 0.01474 D74 -2.15772 -0.01912 -0.04228 0.00000 -0.04176 -2.19948 D75 2.16377 0.01981 0.04637 0.00000 0.04795 2.21172 D76 -0.00139 -0.00056 -0.00161 0.00000 -0.00111 -0.00250 D77 -0.11737 -0.01137 -0.02926 0.00000 -0.03653 -0.15390 D78 1.76106 0.01192 0.04434 0.00000 0.05466 1.81573 D79 -1.98842 -0.03244 -0.15709 0.00000 -0.14189 -2.13030 D80 0.32704 0.01153 0.01214 0.00000 0.03256 0.35960 D81 -1.37948 -0.02662 -0.09277 0.00000 -0.09420 -1.47368 D82 2.82719 -0.02686 -0.01769 0.00000 -0.01349 2.81369 Item Value Threshold Converged? Maximum Force 0.057263 0.000450 NO RMS Force 0.013824 0.000300 NO Maximum Displacement 0.408552 0.001800 NO RMS Displacement 0.081164 0.001200 NO Predicted change in Energy=-1.339467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743056 3.086784 -0.030696 2 6 0 -0.201449 3.192043 0.016241 3 6 0 -1.044621 5.481649 -0.108381 4 6 0 -2.306462 4.605356 -0.089075 5 1 0 -2.081020 2.507284 -0.893767 6 1 0 -2.119425 2.593707 0.875523 7 1 0 -2.924634 4.791919 -0.971667 8 1 0 -2.927895 4.788520 0.798540 9 6 0 0.392002 3.757557 -1.244520 10 1 0 1.492461 3.770091 -1.271105 11 6 0 -0.311613 5.356234 -1.472362 12 1 0 0.548685 6.032789 -1.554746 13 1 0 -1.353182 6.550447 -0.100784 14 1 0 0.211086 2.163639 0.080020 15 6 0 -0.245383 5.236592 1.162853 16 1 0 -0.814782 5.495837 2.061853 17 6 0 0.226696 3.937770 1.247671 18 1 0 -0.072247 3.464656 2.192151 19 8 0 0.215769 2.756030 -2.354613 20 8 0 -1.138204 5.005449 -2.576017 21 6 0 -0.676580 3.706652 -3.224330 22 1 0 0.121998 3.948865 -3.937033 23 1 0 -1.681572 3.677165 -3.656669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545909 0.000000 3 C 2.495841 2.443106 0.000000 4 C 1.620770 2.537642 1.536393 0.000000 5 H 1.093129 2.197680 3.246197 2.258375 0.000000 6 H 1.098185 2.185178 3.234730 2.238786 1.771816 7 H 2.277946 3.309275 2.180696 1.093577 2.436660 8 H 2.233244 3.254879 2.202193 1.098903 2.963973 9 C 2.545933 1.503831 2.515391 3.055409 2.793214 10 H 3.531868 2.204706 3.273858 4.065302 3.808783 11 C 3.045953 2.629030 1.553536 2.541008 3.403246 12 H 4.031594 3.331748 2.221340 3.512495 4.447632 13 H 3.486240 3.552332 1.112473 2.166162 4.183985 14 H 2.164053 1.109895 3.552673 3.511214 2.513981 15 C 2.879107 2.344531 1.521470 2.492755 3.879223 16 H 3.323250 3.141365 2.182417 2.764879 4.389817 17 C 2.497663 1.501944 2.416338 2.940994 3.457976 18 H 2.806322 2.196724 3.210331 3.390709 3.804553 19 O 3.057284 2.446453 3.750085 3.861907 2.733347 20 O 3.244345 3.299357 2.514905 2.776649 3.155898 21 C 3.423581 3.315400 3.604886 3.646095 2.973627 22 H 4.413738 4.038041 4.285908 4.597302 4.024042 23 H 3.674236 3.989534 4.031404 3.738951 3.026848 6 7 8 9 10 6 H 0.000000 7 H 2.982047 0.000000 8 H 2.340246 1.770214 0.000000 9 C 3.486602 3.484885 4.032207 0.000000 10 H 4.363211 4.543624 4.985998 1.100851 0.000000 11 C 4.051209 2.719747 3.510588 1.761463 2.410609 12 H 4.985208 3.734124 4.378672 2.301624 2.467989 13 H 4.146817 2.514024 2.528417 3.486263 4.147013 14 H 2.499813 4.224528 4.154452 2.080315 2.459298 15 C 3.252604 3.454315 2.743969 2.896420 3.330897 16 H 3.395854 3.761545 2.561543 3.925563 4.405699 17 C 2.729337 3.947899 3.298020 2.504160 2.823918 18 H 2.585150 4.461780 3.442309 3.480234 3.812577 19 O 3.989143 3.989927 4.894488 1.505464 1.957614 20 O 4.323473 2.410573 3.825923 2.381523 3.185797 21 C 4.486562 3.362446 4.735224 2.250357 2.919564 22 H 5.479154 4.334294 5.694956 2.712772 3.002882 23 H 4.680423 3.161822 4.757869 3.181924 3.971654 11 12 13 14 15 11 C 0.000000 12 H 1.097555 0.000000 13 H 2.095766 2.449301 0.000000 14 H 3.588281 4.213876 4.660870 0.000000 15 C 2.638760 2.941057 2.133123 3.289974 0.000000 16 H 3.572582 3.902198 2.465579 4.010438 1.095274 17 C 3.114545 3.513734 3.337728 2.123957 1.384554 18 H 4.130861 4.584769 4.052216 2.496802 2.056499 19 O 2.795990 3.389361 4.683903 2.505671 4.328789 20 O 1.422800 2.223515 2.925749 4.117159 3.850935 21 C 2.433869 3.114434 4.278025 3.753341 4.666264 22 H 2.871117 3.193759 4.864277 4.396781 5.272765 23 H 3.076891 3.865371 4.583438 4.453735 5.265192 16 17 18 19 20 16 H 0.000000 17 C 2.043316 0.000000 18 H 2.166571 1.097837 0.000000 19 O 5.298467 3.791185 4.610659 0.000000 20 O 4.674925 4.198033 5.123059 2.634796 0.000000 21 C 5.582474 4.568164 5.455461 1.567283 1.523247 22 H 6.265566 5.185773 6.151349 1.983860 2.134677 23 H 6.063035 5.268961 6.069909 2.478658 1.796495 21 22 23 21 C 0.000000 22 H 1.097424 0.000000 23 H 1.094438 1.845343 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705194 -0.495239 1.497031 2 6 0 0.623274 -1.219421 0.133696 3 6 0 0.968390 1.147552 -0.363396 4 6 0 0.958302 1.072117 1.171111 5 1 0 -0.207643 -0.633979 2.082190 6 1 0 1.546323 -0.884817 2.085879 7 1 0 0.182510 1.720040 1.588548 8 1 0 1.918845 1.376038 1.609947 9 6 0 -0.573933 -0.813960 -0.681048 10 1 0 -0.701960 -1.371326 -1.621699 11 6 0 -0.460249 0.925827 -0.931990 12 1 0 -0.507885 1.056450 -2.020702 13 1 0 1.185973 2.195453 -0.666970 14 1 0 0.472717 -2.301691 0.328352 15 6 0 2.098420 0.281444 -0.899829 16 1 0 3.078093 0.619332 -0.545289 17 6 0 1.917091 -1.060760 -0.612427 18 1 0 2.791813 -1.481459 -0.099475 19 8 0 -1.815848 -1.339980 -0.012189 20 8 0 -1.524173 1.278264 -0.055511 21 6 0 -2.423724 0.083524 0.233777 22 1 0 -3.157410 0.007205 -0.578762 23 1 0 -2.757807 0.665981 1.098027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9486146 1.1500503 1.0091652 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.2907623072 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.08D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.012713 -0.009068 -0.000252 Ang= -1.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.440516396 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0102 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 -0.015982750 0.032749723 0.001938047 2 6 0.036532478 -0.054775519 0.001643350 3 6 -0.010050041 0.073466413 -0.020357839 4 6 0.009058352 -0.036590332 0.008492068 5 1 0.003766435 -0.000290176 -0.000229000 6 1 0.002603706 -0.000524001 -0.003017567 7 1 0.003744517 -0.001300804 0.000504027 8 1 0.004192304 0.003626748 -0.002127278 9 6 0.026221722 0.007884479 -0.006696389 10 1 -0.003804487 0.011007997 0.017457480 11 6 0.034408146 -0.109841971 0.023696903 12 1 -0.010521251 0.006649415 -0.013858275 13 1 -0.004592971 -0.005677830 0.003586795 14 1 -0.005639845 0.003091054 -0.001661144 15 6 -0.018636467 -0.055689063 0.001610200 16 1 0.017619811 0.023737386 0.001801738 17 6 -0.059378519 0.037616844 -0.001669901 18 1 0.027400083 -0.003697223 0.002299809 19 8 -0.082673204 0.077798760 -0.002632589 20 8 0.027749087 -0.008922704 0.008221715 21 6 0.028302604 0.044201486 -0.003828678 22 1 -0.013582125 0.004620165 -0.009172762 23 1 0.003262414 -0.049140847 -0.006000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.109841971 RMS 0.029001293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056550264 RMS 0.012518834 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.01153 0.01237 0.01898 0.02716 Eigenvalues --- 0.02757 0.02919 0.03573 0.03933 0.04224 Eigenvalues --- 0.04489 0.04914 0.05138 0.05315 0.05428 Eigenvalues --- 0.05507 0.05651 0.05806 0.06293 0.06376 Eigenvalues --- 0.07170 0.07249 0.07451 0.07527 0.07687 Eigenvalues --- 0.08749 0.08806 0.09262 0.09712 0.10203 Eigenvalues --- 0.11003 0.12262 0.12656 0.12850 0.14241 Eigenvalues --- 0.16557 0.19044 0.22907 0.25066 0.25937 Eigenvalues --- 0.26435 0.27456 0.30195 0.30874 0.31459 Eigenvalues --- 0.31461 0.31532 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31593 0.31722 Eigenvalues --- 0.33971 0.34464 0.35020 0.37102 0.37233 Eigenvalues --- 0.38386 0.41332 0.50316 RFO step: Lambda=-8.98803286D-02 EMin= 8.95131884D-03 Quartic linear search produced a step of -0.35204. Iteration 1 RMS(Cart)= 0.06184997 RMS(Int)= 0.00489178 Iteration 2 RMS(Cart)= 0.00524806 RMS(Int)= 0.00256775 Iteration 3 RMS(Cart)= 0.00002669 RMS(Int)= 0.00256768 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00256768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92134 0.00243 -0.02028 0.01584 -0.00468 2.91667 R2 3.06281 -0.01748 -0.02834 -0.01849 -0.04661 3.01620 R3 2.06571 -0.00083 0.00780 -0.00761 0.00019 2.06591 R4 2.07527 -0.00315 0.00632 -0.01107 -0.00475 2.07052 R5 2.84183 0.00572 -0.01412 0.02464 0.00975 2.85158 R6 2.09740 -0.00506 0.00325 -0.01267 -0.00942 2.08798 R7 2.83826 0.00337 -0.00740 0.01709 0.00976 2.84802 R8 2.90336 0.00138 -0.01724 0.01405 -0.00281 2.90055 R9 2.93576 0.00116 -0.00461 -0.00764 -0.01150 2.92426 R10 2.10227 -0.00416 0.00250 -0.01057 -0.00807 2.09420 R11 2.87516 0.00173 -0.01301 0.00731 -0.00596 2.86920 R12 2.06656 -0.00275 0.00767 -0.01125 -0.00358 2.06299 R13 2.07663 -0.00348 0.00611 -0.01159 -0.00548 2.07115 R14 2.08031 -0.00410 0.00555 -0.01399 -0.00845 2.07186 R15 3.32868 -0.04967 -0.08414 -0.09259 -0.17541 3.15327 R16 2.84491 -0.02347 0.00501 -0.06984 -0.06292 2.78199 R17 2.07408 -0.00311 0.00651 -0.01228 -0.00577 2.06831 R18 2.68870 0.00071 0.04469 -0.04115 0.00131 2.69001 R19 2.06977 -0.00206 0.00717 -0.00957 -0.00240 2.06737 R20 2.61643 -0.01514 -0.01130 -0.01272 -0.02427 2.59216 R21 2.07461 -0.00389 0.00643 -0.01274 -0.00631 2.06830 R22 2.96174 -0.04335 -0.04543 -0.07618 -0.12162 2.84011 R23 2.87852 -0.02670 -0.02808 -0.06419 -0.09345 2.78507 R24 2.07383 -0.00291 -0.00802 0.00031 -0.00771 2.06612 R25 2.06819 0.00070 -0.00714 0.00447 -0.00267 2.06552 A1 1.85870 0.00268 -0.00891 0.03017 0.02113 1.87983 A2 1.94806 -0.00195 0.00456 -0.02339 -0.01856 1.92950 A3 1.92547 -0.00266 0.00552 -0.01446 -0.00936 1.91610 A4 1.93991 -0.00281 -0.00233 -0.00409 -0.00661 1.93330 A5 1.90844 0.00419 0.00237 0.00986 0.01257 1.92101 A6 1.88341 0.00063 -0.00115 0.00222 0.00097 1.88438 A7 1.97543 -0.00052 0.00665 -0.01336 -0.00913 1.96629 A8 1.88526 0.00096 -0.01275 0.02755 0.01546 1.90073 A9 1.92087 -0.00512 0.01110 -0.04750 -0.03726 1.88361 A10 1.82341 0.00483 0.00100 0.02231 0.02371 1.84712 A11 1.96944 -0.00708 -0.00465 -0.03032 -0.03525 1.93419 A12 1.88282 0.00847 -0.00332 0.05271 0.04931 1.93213 A13 1.93104 0.00266 0.00271 -0.00718 -0.00629 1.92476 A14 1.89661 0.00326 -0.01446 0.03860 0.02437 1.92098 A15 1.90612 -0.00522 0.01275 -0.04032 -0.02932 1.87680 A16 1.78690 0.00424 0.00328 0.03258 0.03556 1.82246 A17 2.06317 -0.00668 -0.00563 -0.03573 -0.04100 2.02217 A18 1.86998 0.00334 -0.00127 0.02630 0.02542 1.89540 A19 1.82280 0.00233 -0.00305 0.02728 0.02474 1.84754 A20 1.96645 -0.00393 -0.00633 -0.01570 -0.02212 1.94433 A21 1.90038 0.00428 0.00337 0.01650 0.01990 1.92029 A22 1.93565 -0.00186 0.00613 -0.01871 -0.01281 1.92284 A23 1.96009 -0.00236 0.00027 -0.01705 -0.01718 1.94291 A24 1.87947 0.00149 -0.00054 0.00758 0.00710 1.88657 A25 2.00315 -0.00846 -0.00251 -0.02992 -0.03373 1.96942 A26 1.86722 0.00937 0.00272 0.03142 0.03508 1.90230 A27 1.89845 0.01258 0.00608 0.04227 0.04875 1.94720 A28 1.96692 0.00004 -0.00010 -0.00166 -0.00096 1.96597 A29 1.67779 0.01749 0.01381 0.07313 0.08559 1.76338 A30 2.05064 -0.03234 -0.02019 -0.11923 -0.13822 1.91242 A31 1.71952 0.00672 0.00352 0.05202 0.05484 1.77436 A32 1.96706 -0.00313 -0.00646 -0.00564 -0.01483 1.95223 A33 2.01178 0.00077 0.02642 -0.03035 -0.00779 2.00399 A34 1.82974 0.00426 0.00753 0.02329 0.03272 1.86246 A35 1.67965 0.00862 -0.05080 0.09388 0.04134 1.72099 A36 2.15212 -0.00867 0.00248 -0.06131 -0.05764 2.09448 A37 1.95475 0.00694 -0.00244 0.04725 0.04197 1.99672 A38 1.96209 0.00273 -0.01506 0.02655 0.01185 1.97395 A39 1.92731 0.00608 -0.00040 0.05232 0.04838 1.97569 A40 1.89478 0.00140 -0.00484 0.03142 0.02657 1.92134 A41 1.99739 0.00943 -0.00953 0.06283 0.04948 2.04686 A42 1.94349 0.00519 -0.00257 0.04352 0.03648 1.97997 A43 1.64319 0.04786 0.09369 0.10076 0.19728 1.84047 A44 1.94368 0.01136 0.10928 -0.05627 0.05262 1.99629 A45 2.04152 -0.03840 -0.12663 -0.03843 -0.16777 1.87376 A46 1.65082 0.02380 0.00594 0.10292 0.11378 1.76460 A47 2.38284 -0.03878 0.03014 -0.20097 -0.16537 2.21747 A48 1.88467 0.00296 -0.00735 0.03783 0.04057 1.92524 A49 1.48350 0.05655 0.06480 0.15731 0.21009 1.69360 A50 2.00161 -0.00396 0.00627 -0.02620 -0.02139 1.98022 D1 -1.15361 0.01188 0.00001 0.05543 0.05563 -1.09798 D2 3.11959 0.00567 0.00318 0.01837 0.02192 3.14151 D3 1.06807 -0.00221 0.00866 -0.03451 -0.02499 1.04308 D4 0.96648 0.00901 -0.00593 0.05610 0.04997 1.01645 D5 -1.04351 0.00280 -0.00277 0.01904 0.01627 -1.02724 D6 -3.09502 -0.00509 0.00271 -0.03384 -0.03065 -3.12567 D7 3.06030 0.00675 -0.00051 0.03386 0.03328 3.09358 D8 1.05031 0.00053 0.00266 -0.00321 -0.00043 1.04988 D9 -1.00120 -0.00735 0.00814 -0.05609 -0.04735 -1.04855 D10 0.02472 0.00122 -0.00352 0.00533 0.00218 0.02690 D11 2.12704 -0.00169 -0.00142 -0.00855 -0.00998 2.11706 D12 -2.07231 0.00059 -0.00383 0.00218 -0.00190 -2.07421 D13 -2.10055 0.00355 -0.00216 0.01708 0.01539 -2.08516 D14 0.00177 0.00064 -0.00006 0.00319 0.00323 0.00500 D15 2.08560 0.00291 -0.00247 0.01392 0.01132 2.09692 D16 2.10512 0.00183 -0.00080 0.01057 0.01029 2.11542 D17 -2.07574 -0.00108 0.00130 -0.00331 -0.00187 -2.07761 D18 0.00809 0.00119 -0.00111 0.00741 0.00621 0.01431 D19 -3.06096 -0.00874 0.00769 -0.05569 -0.04744 -3.10840 D20 1.02621 -0.01018 0.00747 -0.05709 -0.04924 0.97696 D21 -1.20525 0.01550 0.02677 0.04233 0.06803 -1.13721 D22 -1.01436 -0.00488 -0.00367 -0.01569 -0.01881 -1.03317 D23 3.07281 -0.00632 -0.00389 -0.01709 -0.02061 3.05220 D24 0.84136 0.01935 0.01541 0.08233 0.09666 0.93802 D25 1.02628 0.00460 -0.00934 0.04556 0.03607 1.06235 D26 -1.16974 0.00316 -0.00956 0.04415 0.03427 -1.13547 D27 2.88199 0.02883 0.00975 0.14358 0.15154 3.03354 D28 -1.12098 0.00138 -0.00622 0.02112 0.01396 -1.10702 D29 1.06187 0.01621 -0.01976 0.14917 0.12959 1.19146 D30 1.10403 -0.00903 0.00828 -0.05901 -0.05045 1.05358 D31 -2.99631 0.00581 -0.00527 0.06904 0.06518 -2.93113 D32 3.10918 -0.00185 0.00499 -0.01620 -0.01159 3.09759 D33 -0.99116 0.01298 -0.00855 0.11185 0.10405 -0.88712 D34 1.23816 -0.01088 -0.00431 -0.06520 -0.06912 1.16904 D35 -0.88462 -0.00659 0.00188 -0.05290 -0.05054 -0.93516 D36 -2.98849 -0.00558 -0.00199 -0.03779 -0.03935 -3.02785 D37 -3.09617 -0.00274 -0.00685 -0.00944 -0.01638 -3.11256 D38 1.06424 0.00156 -0.00065 0.00286 0.00219 1.06643 D39 -1.03963 0.00257 -0.00452 0.01797 0.01338 -1.02626 D40 -1.06175 0.00019 -0.00976 0.02128 0.01094 -1.05081 D41 3.09866 0.00448 -0.00356 0.03357 0.02952 3.12818 D42 0.99478 0.00549 -0.00743 0.04868 0.04071 1.03549 D43 -1.30462 0.00554 0.00058 0.04552 0.04674 -1.25789 D44 3.05727 -0.00165 -0.00758 -0.00502 -0.01335 3.04392 D45 0.45956 0.01893 -0.05006 0.17095 0.12030 0.57987 D46 2.96009 -0.00155 0.01435 -0.01287 0.00212 2.96221 D47 1.03880 -0.00873 0.00620 -0.06340 -0.05796 0.98083 D48 -1.55891 0.01184 -0.03629 0.11257 0.07569 -1.48322 D49 0.91107 -0.00525 0.01656 -0.05038 -0.03243 0.87864 D50 -1.01022 -0.01244 0.00840 -0.10091 -0.09251 -1.10273 D51 2.67526 0.00813 -0.03408 0.07506 0.04114 2.71640 D52 -1.06325 -0.01676 0.01988 -0.15887 -0.13882 -1.20206 D53 1.11878 -0.00105 0.00637 -0.03107 -0.02418 1.09459 D54 2.99238 -0.00989 0.00866 -0.08003 -0.07295 2.91943 D55 -1.10878 0.00583 -0.00485 0.04778 0.04168 -1.06710 D56 0.98802 -0.01383 0.00869 -0.11995 -0.11188 0.87614 D57 -3.11314 0.00189 -0.00482 0.00786 0.00275 -3.11039 D58 0.15010 0.00191 -0.00262 0.01222 0.00914 0.15924 D59 2.18032 0.00229 -0.00593 0.03231 0.02640 2.20672 D60 -1.88807 -0.00214 -0.02011 0.01225 -0.00683 -1.89490 D61 -2.06750 0.00572 -0.00135 0.02824 0.02692 -2.04058 D62 -0.03727 0.00611 -0.00467 0.04834 0.04417 0.00690 D63 2.17752 0.00167 -0.01885 0.02828 0.01095 2.18847 D64 2.28930 0.00370 -0.00620 0.01088 0.00521 2.29451 D65 -1.96366 0.00409 -0.00952 0.03098 0.02247 -1.94119 D66 0.25113 -0.00035 -0.02370 0.01092 -0.01075 0.24038 D67 2.06192 0.00233 -0.00146 0.01704 0.01373 2.07565 D68 -2.14798 0.00472 0.00434 0.02986 0.03750 -2.11048 D69 -0.06123 0.00276 0.00441 0.02616 0.02860 -0.03263 D70 -2.10666 -0.02419 0.01490 -0.14959 -0.13721 -2.24388 D71 -0.31773 -0.01207 -0.00471 -0.04989 -0.05562 -0.37335 D72 1.64288 -0.00356 -0.03129 0.02652 -0.00844 1.63444 D73 0.01474 0.00052 -0.00257 0.01186 0.00887 0.02360 D74 -2.19948 -0.01638 0.01470 -0.12340 -0.10979 -2.30927 D75 2.21172 0.01649 -0.01688 0.13513 0.11888 2.33060 D76 -0.00250 -0.00041 0.00039 -0.00013 0.00023 -0.00227 D77 -0.15390 -0.00378 0.01286 -0.05001 -0.03354 -0.18744 D78 1.81573 0.00203 -0.01924 0.04267 0.01425 1.82998 D79 -2.13030 -0.01226 0.04995 -0.07330 -0.03596 -2.16626 D80 0.35960 0.00454 -0.01146 0.05109 0.03063 0.39023 D81 -1.47368 -0.00811 0.03316 -0.07929 -0.04407 -1.51775 D82 2.81369 -0.02199 0.00475 -0.10346 -0.11217 2.70153 Item Value Threshold Converged? Maximum Force 0.056550 0.000450 NO RMS Force 0.012519 0.000300 NO Maximum Displacement 0.317003 0.001800 NO RMS Displacement 0.061116 0.001200 NO Predicted change in Energy=-7.636310D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751746 3.085457 -0.004494 2 6 0 -0.210336 3.149066 0.042357 3 6 0 -1.053250 5.481834 -0.112661 4 6 0 -2.297389 4.583563 -0.078649 5 1 0 -2.085884 2.507855 -0.870451 6 1 0 -2.130146 2.591768 0.897493 7 1 0 -2.901774 4.743557 -0.973578 8 1 0 -2.921044 4.799568 0.796348 9 6 0 0.384460 3.759295 -1.202993 10 1 0 1.480604 3.775609 -1.187121 11 6 0 -0.277219 5.273444 -1.435140 12 1 0 0.560261 5.971638 -1.530466 13 1 0 -1.354616 6.548047 -0.134603 14 1 0 0.188985 2.120143 0.094159 15 6 0 -0.269587 5.226273 1.162424 16 1 0 -0.758329 5.585265 2.072977 17 6 0 0.184409 3.935988 1.265593 18 1 0 -0.015089 3.480843 2.240768 19 8 0 0.132239 2.923781 -2.388563 20 8 0 -1.090944 4.979273 -2.565471 21 6 0 -0.674503 3.783912 -3.320294 22 1 0 0.078830 4.049847 -4.066730 23 1 0 -1.651359 3.551009 -3.751818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543433 0.000000 3 C 2.498444 2.485224 0.000000 4 C 1.596104 2.535392 1.534904 0.000000 5 H 1.093231 2.182213 3.238076 2.231647 0.000000 6 H 1.095671 2.174283 3.245397 2.224427 1.770488 7 H 2.238523 3.289128 2.168704 1.091686 2.382157 8 H 2.224136 3.261992 2.186422 1.096004 2.954261 9 C 2.540440 1.508993 2.494589 3.022562 2.789137 10 H 3.510413 2.182533 3.238222 4.019294 3.798331 11 C 3.001378 2.588523 1.547450 2.529247 3.352406 12 H 4.000501 3.321822 2.203065 3.492948 4.408571 13 H 3.487717 3.590788 1.108202 2.179712 4.171256 14 H 2.169792 1.104909 3.589831 3.504334 2.501164 15 C 2.853346 2.360688 1.518315 2.462786 3.849846 16 H 3.398795 3.218506 2.207870 2.828712 4.460564 17 C 2.466824 1.507109 2.412680 2.895801 3.428773 18 H 2.865922 2.231862 3.258891 3.435779 3.861940 19 O 3.042914 2.465256 3.623362 3.740811 2.719877 20 O 3.252968 3.305434 2.504050 2.792199 3.157674 21 C 3.555675 3.453390 3.649013 3.712339 3.101943 22 H 4.558818 4.216589 4.355095 4.672907 4.156913 23 H 3.777467 4.078464 4.162845 3.869843 3.095037 6 7 8 9 10 6 H 0.000000 7 H 2.954067 0.000000 8 H 2.347367 1.770917 0.000000 9 C 3.478276 3.438130 4.000736 0.000000 10 H 4.334121 4.493080 4.935296 1.096380 0.000000 11 C 4.008230 2.717005 3.491978 1.668639 2.322706 12 H 4.955482 3.715373 4.348252 2.243346 2.405714 13 H 4.161588 2.520667 2.525381 3.455861 4.102764 14 H 2.499228 4.192273 4.164693 2.099437 2.459781 15 C 3.236122 3.424022 2.710408 2.859196 3.269244 16 H 3.496380 3.818944 2.631433 3.920729 4.349243 17 C 2.701776 3.897510 3.257269 2.482974 2.778785 18 H 2.658629 4.501046 3.502850 3.478026 3.751587 19 O 4.003346 3.810381 4.794244 1.472167 1.996788 20 O 4.332694 2.422559 3.831890 2.349789 3.156187 21 C 4.618423 3.374719 4.798463 2.367482 3.032323 22 H 5.625752 4.351187 5.762886 2.894619 3.214394 23 H 4.771318 3.271747 4.884343 3.268707 4.054295 11 12 13 14 15 11 C 0.000000 12 H 1.094502 0.000000 13 H 2.115844 2.438736 0.000000 14 H 3.535450 4.196578 4.694823 0.000000 15 C 2.598004 2.914768 2.146311 3.316553 0.000000 16 H 3.554657 3.856523 2.481112 4.101243 1.094007 17 C 3.048910 3.478949 3.339460 2.160920 1.371711 18 H 4.098101 4.556017 4.104200 2.549721 2.067395 19 O 2.568577 3.195147 4.519555 2.610166 4.251170 20 O 1.423493 2.186893 2.905114 4.109316 3.825289 21 C 2.435229 3.084521 4.272191 3.895154 4.726428 22 H 2.923906 3.218336 4.874155 4.587907 5.371166 23 H 3.197192 3.960443 4.706860 4.497308 5.372669 16 17 18 19 20 16 H 0.000000 17 C 2.064155 0.000000 18 H 2.238114 1.094496 0.000000 19 O 5.270859 3.792117 4.665054 0.000000 20 O 4.689676 4.170374 5.148076 2.398442 0.000000 21 C 5.686763 4.668106 5.608216 1.502924 1.473794 22 H 6.383913 5.334584 6.333808 2.021663 2.118015 23 H 6.234095 5.356554 6.212357 2.330901 1.939439 21 22 23 21 C 0.000000 22 H 1.093343 0.000000 23 H 1.093025 1.827994 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760991 -0.496038 1.490577 2 6 0 0.686721 -1.241901 0.141370 3 6 0 0.915395 1.182844 -0.353261 4 6 0 0.933287 1.059358 1.176563 5 1 0 -0.143246 -0.675034 2.078344 6 1 0 1.617534 -0.859937 2.068856 7 1 0 0.121460 1.645799 1.611075 8 1 0 1.878383 1.424211 1.594774 9 6 0 -0.511467 -0.836861 -0.681640 10 1 0 -0.585367 -1.388908 -1.626009 11 6 0 -0.483337 0.816574 -0.904619 12 1 0 -0.554431 0.989976 -1.982957 13 1 0 1.061190 2.240279 -0.651061 14 1 0 0.567189 -2.322933 0.336066 15 6 0 2.074879 0.363818 -0.891844 16 1 0 3.062870 0.774318 -0.663339 17 6 0 1.966630 -0.973800 -0.607851 18 1 0 2.885615 -1.408658 -0.202528 19 8 0 -1.772591 -1.225113 -0.028876 20 8 0 -1.570694 1.164679 -0.054437 21 6 0 -2.510422 0.061521 0.213936 22 1 0 -3.275123 0.016189 -0.566177 23 1 0 -2.885865 0.435079 1.170075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0451299 1.1333630 1.0171248 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 668.0769678833 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.68D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.003879 -0.001015 -0.014410 Ang= -1.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525165690 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0100 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 -0.012856925 0.022321821 -0.000867368 2 6 0.026502588 -0.038493665 0.002920232 3 6 -0.006197128 0.057629532 -0.016736940 4 6 0.005002134 -0.027171629 0.004594961 5 1 0.002236251 -0.000632854 -0.000152673 6 1 0.001166317 -0.001042570 -0.001773145 7 1 0.001215874 -0.000058398 0.000074443 8 1 0.002133345 0.002233778 -0.001085959 9 6 0.005008277 0.013752740 -0.026011311 10 1 -0.001690187 0.005653803 0.010444696 11 6 0.027179373 -0.087635227 0.015117112 12 1 -0.007228887 0.006974996 -0.011877678 13 1 -0.004469562 -0.005257694 0.003061075 14 1 -0.003312542 0.002486677 0.000639208 15 6 -0.016254276 -0.042784615 0.003366855 16 1 0.015978451 0.018409238 -0.001360887 17 6 -0.045662917 0.026815424 -0.000518212 18 1 0.023087584 -0.003899798 -0.000206971 19 8 -0.047835620 0.033124705 -0.008005932 20 8 0.005820425 0.005282205 -0.006693107 21 6 0.031020974 0.036991292 0.041205116 22 1 -0.006521419 0.002613899 -0.008689016 23 1 0.005677871 -0.027313662 0.002555502 ------------------------------------------------------------------- Cartesian Forces: Max 0.087635227 RMS 0.021485412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038395285 RMS 0.007815465 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= -8.46D-02 DEPred=-7.64D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-01 DXNew= 8.4853D-01 2.1939D+00 Trust test= 1.11D+00 RLast= 7.31D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00879 0.01134 0.01169 0.01909 0.02484 Eigenvalues --- 0.02742 0.02946 0.03403 0.03748 0.04083 Eigenvalues --- 0.04584 0.05051 0.05161 0.05302 0.05480 Eigenvalues --- 0.05593 0.05804 0.06075 0.06469 0.06646 Eigenvalues --- 0.07225 0.07463 0.07716 0.07751 0.07906 Eigenvalues --- 0.08902 0.09305 0.09540 0.09786 0.10064 Eigenvalues --- 0.10694 0.11392 0.11788 0.12574 0.13679 Eigenvalues --- 0.16715 0.17888 0.19296 0.25032 0.26237 Eigenvalues --- 0.26576 0.27300 0.30266 0.30807 0.31405 Eigenvalues --- 0.31463 0.31557 0.31579 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31586 0.31628 0.31682 Eigenvalues --- 0.34025 0.34400 0.35023 0.37152 0.37230 Eigenvalues --- 0.40814 0.42277 0.50151 RFO step: Lambda=-3.65038367D-02 EMin= 8.78681207D-03 Quartic linear search produced a step of 0.94069. Iteration 1 RMS(Cart)= 0.06635403 RMS(Int)= 0.01006652 Iteration 2 RMS(Cart)= 0.01159793 RMS(Int)= 0.00489716 Iteration 3 RMS(Cart)= 0.00018332 RMS(Int)= 0.00489380 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00489380 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00489380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91667 0.00583 -0.00440 0.01996 0.01430 2.93096 R2 3.01620 -0.00919 -0.04385 -0.01054 -0.05564 2.96056 R3 2.06591 -0.00023 0.00018 0.00274 0.00293 2.06883 R4 2.07052 -0.00139 -0.00447 0.00083 -0.00364 2.06688 R5 2.85158 0.00629 0.00918 0.01592 0.02385 2.87543 R6 2.08798 -0.00348 -0.00886 -0.00704 -0.01590 2.07208 R7 2.84802 0.00158 0.00918 0.00062 0.01128 2.85930 R8 2.90055 0.00547 -0.00265 0.02424 0.02205 2.92260 R9 2.92426 0.00005 -0.01082 -0.00353 -0.01402 2.91024 R10 2.09420 -0.00390 -0.00759 -0.01098 -0.01857 2.07563 R11 2.86920 0.00113 -0.00561 -0.00177 -0.00690 2.86230 R12 2.06299 -0.00074 -0.00336 0.00374 0.00038 2.06336 R13 2.07115 -0.00164 -0.00515 0.00016 -0.00499 2.06615 R14 2.07186 -0.00145 -0.00795 0.00346 -0.00449 2.06737 R15 3.15327 -0.03147 -0.16501 -0.03335 -0.19956 2.95371 R16 2.78199 -0.02104 -0.05919 -0.04507 -0.10083 2.68116 R17 2.06831 -0.00005 -0.00543 0.00866 0.00324 2.07154 R18 2.69001 -0.01230 0.00123 -0.05716 -0.06011 2.62990 R19 2.06737 -0.00223 -0.00225 -0.00535 -0.00760 2.05977 R20 2.59216 -0.01139 -0.02283 -0.01850 -0.03888 2.55327 R21 2.06830 -0.00277 -0.00594 -0.00470 -0.01064 2.05766 R22 2.84011 -0.03840 -0.11441 -0.06453 -0.17682 2.66329 R23 2.78507 -0.02719 -0.08791 -0.04812 -0.13734 2.64773 R24 2.06612 0.00207 -0.00725 0.01241 0.00515 2.07127 R25 2.06552 -0.00026 -0.00251 -0.00258 -0.00509 2.06043 A1 1.87983 0.00146 0.01987 0.00927 0.02896 1.90879 A2 1.92950 -0.00149 -0.01746 -0.00565 -0.02277 1.90673 A3 1.91610 -0.00130 -0.00881 -0.00231 -0.01212 1.90398 A4 1.93330 -0.00076 -0.00622 0.00357 -0.00336 1.92994 A5 1.92101 0.00200 0.01182 -0.00239 0.01067 1.93168 A6 1.88438 0.00009 0.00091 -0.00261 -0.00209 1.88229 A7 1.96629 -0.00244 -0.00859 -0.01739 -0.03030 1.93599 A8 1.90073 0.00214 0.01455 0.02019 0.03569 1.93642 A9 1.88361 -0.00250 -0.03505 -0.00452 -0.04264 1.84097 A10 1.84712 0.00314 0.02230 0.00922 0.03282 1.87994 A11 1.93419 -0.00436 -0.03316 -0.01442 -0.05069 1.88350 A12 1.93213 0.00440 0.04638 0.00815 0.05491 1.98703 A13 1.92476 -0.00050 -0.00591 -0.01738 -0.03017 1.89458 A14 1.92098 0.00254 0.02292 0.01135 0.03440 1.95538 A15 1.87680 -0.00234 -0.02758 -0.00475 -0.03717 1.83963 A16 1.82246 0.00399 0.03346 0.03237 0.06695 1.88942 A17 2.02217 -0.00550 -0.03857 -0.03602 -0.07614 1.94603 A18 1.89540 0.00241 0.02391 0.01778 0.04350 1.93890 A19 1.84754 0.00134 0.02327 0.01823 0.04305 1.89059 A20 1.94433 -0.00166 -0.02081 -0.00347 -0.02517 1.91915 A21 1.92029 0.00230 0.01872 -0.00136 0.01819 1.93848 A22 1.92284 -0.00100 -0.01205 -0.00221 -0.01489 1.90795 A23 1.94291 -0.00163 -0.01616 -0.00986 -0.02721 1.91570 A24 1.88657 0.00061 0.00668 -0.00135 0.00531 1.89188 A25 1.96942 -0.00366 -0.03173 -0.00847 -0.04359 1.92583 A26 1.90230 0.00451 0.03300 -0.00272 0.03084 1.93315 A27 1.94720 0.00384 0.04586 -0.01305 0.03700 1.98420 A28 1.96597 -0.00126 -0.00090 -0.01645 -0.01416 1.95181 A29 1.76338 0.00743 0.08051 0.01867 0.09611 1.85949 A30 1.91242 -0.01123 -0.13002 0.02401 -0.10645 1.80597 A31 1.77436 0.00677 0.05159 0.04253 0.09679 1.87115 A32 1.95223 -0.00064 -0.01395 0.00668 -0.02177 1.93047 A33 2.00399 -0.00664 -0.00733 -0.05034 -0.07269 1.93130 A34 1.86246 0.00203 0.03078 0.02599 0.05855 1.92101 A35 1.72099 0.00846 0.03889 0.04054 0.07942 1.80041 A36 2.09448 -0.00483 -0.05422 -0.03323 -0.09321 2.00126 A37 1.99672 0.00384 0.03948 0.02963 0.05352 2.05024 A38 1.97395 0.00241 0.01115 0.01322 0.02482 1.99876 A39 1.97569 0.00444 0.04551 0.04801 0.07764 2.05333 A40 1.92134 0.00222 0.02499 0.02351 0.04811 1.96945 A41 2.04686 0.00459 0.04654 0.02062 0.04929 2.09615 A42 1.97997 0.00411 0.03431 0.04843 0.06420 2.04417 A43 1.84047 0.00832 0.18558 -0.08709 0.10037 1.94084 A44 1.99629 -0.01203 0.04949 -0.10482 -0.05856 1.93773 A45 1.87376 0.00400 -0.15782 0.12244 -0.03500 1.83876 A46 1.76460 0.01053 0.10703 0.01753 0.12041 1.88501 A47 2.21747 -0.02904 -0.15556 -0.11815 -0.26534 1.95213 A48 1.92524 0.00134 0.03817 -0.00952 0.03134 1.95658 A49 1.69360 0.01701 0.19763 0.00333 0.18555 1.87914 A50 1.98022 -0.00122 -0.02012 0.00162 -0.03026 1.94996 D1 -1.09798 0.00629 0.05233 0.00520 0.05818 -1.03980 D2 3.14151 0.00249 0.02062 -0.00882 0.01307 -3.12861 D3 1.04308 -0.00258 -0.02351 -0.02757 -0.04797 0.99511 D4 1.01645 0.00538 0.04701 0.01203 0.05827 1.07472 D5 -1.02724 0.00158 0.01530 -0.00199 0.01316 -1.01408 D6 -3.12567 -0.00348 -0.02883 -0.02073 -0.04788 3.10963 D7 3.09358 0.00375 0.03130 0.00386 0.03485 3.12843 D8 1.04988 -0.00005 -0.00041 -0.01016 -0.01026 1.03962 D9 -1.04855 -0.00512 -0.04454 -0.02890 -0.07130 -1.11985 D10 0.02690 0.00036 0.00205 -0.00205 0.00107 0.02797 D11 2.11706 -0.00094 -0.00939 0.00456 -0.00505 2.11201 D12 -2.07421 0.00027 -0.00178 -0.00027 -0.00291 -2.07712 D13 -2.08516 0.00172 0.01448 -0.00314 0.01273 -2.07242 D14 0.00500 0.00042 0.00304 0.00347 0.00662 0.01162 D15 2.09692 0.00163 0.01064 -0.00136 0.00876 2.10568 D16 2.11542 0.00081 0.00968 -0.00063 0.01064 2.12605 D17 -2.07761 -0.00049 -0.00176 0.00598 0.00452 -2.07309 D18 0.01431 0.00072 0.00585 0.00115 0.00666 0.02097 D19 -3.10840 -0.00485 -0.04463 -0.02153 -0.06422 3.11057 D20 0.97696 -0.00400 -0.04632 0.00826 -0.03723 0.93973 D21 -1.13721 0.00457 0.06400 -0.01162 0.05231 -1.08490 D22 -1.03317 -0.00160 -0.01769 -0.00075 -0.01719 -1.05035 D23 3.05220 -0.00076 -0.01939 0.02904 0.00980 3.06199 D24 0.93802 0.00781 0.09093 0.00916 0.09934 1.03736 D25 1.06235 0.00319 0.03393 0.00671 0.03966 1.10201 D26 -1.13547 0.00404 0.03223 0.03650 0.06664 -1.06883 D27 3.03354 0.01261 0.14256 0.01662 0.15618 -3.09346 D28 -1.10702 0.00145 0.01313 0.02237 0.03223 -1.07479 D29 1.19146 0.01411 0.12191 0.13712 0.25893 1.45039 D30 1.05358 -0.00609 -0.04746 -0.01168 -0.05806 0.99552 D31 -2.93113 0.00657 0.06132 0.10307 0.16864 -2.76249 D32 3.09759 -0.00218 -0.01090 -0.00415 -0.01629 3.08130 D33 -0.88712 0.01048 0.09787 0.11059 0.21041 -0.67671 D34 1.16904 -0.00709 -0.06502 -0.03504 -0.09996 1.06908 D35 -0.93516 -0.00535 -0.04754 -0.04052 -0.08684 -1.02199 D36 -3.02785 -0.00440 -0.03702 -0.03097 -0.06707 -3.09492 D37 -3.11256 -0.00110 -0.01541 0.00070 -0.01603 -3.12859 D38 1.06643 0.00065 0.00206 -0.00477 -0.00291 1.06352 D39 -1.02626 0.00160 0.01258 0.00477 0.01686 -1.00940 D40 -1.05081 0.00183 0.01030 0.02555 0.03306 -1.01775 D41 3.12818 0.00357 0.02777 0.02008 0.04618 -3.10883 D42 1.03549 0.00453 0.03829 0.02963 0.06595 1.10144 D43 -1.25789 0.00403 0.04396 0.03938 0.08390 -1.17399 D44 3.04392 -0.00162 -0.01256 -0.01559 -0.02935 3.01457 D45 0.57987 0.01515 0.11317 0.09178 0.19746 0.77732 D46 2.96221 -0.00093 0.00199 0.01654 0.02065 2.98286 D47 0.98083 -0.00658 -0.05453 -0.03843 -0.09260 0.88823 D48 -1.48322 0.01020 0.07120 0.06895 0.13421 -1.34902 D49 0.87864 -0.00360 -0.03050 -0.00789 -0.03367 0.84497 D50 -1.10273 -0.00925 -0.08703 -0.06286 -0.14692 -1.24965 D51 2.71640 0.00752 0.03870 0.04451 0.07988 2.79628 D52 -1.20206 -0.01424 -0.13058 -0.13804 -0.26787 -1.46993 D53 1.09459 -0.00163 -0.02275 -0.02577 -0.04616 1.04843 D54 2.91943 -0.00784 -0.06862 -0.08597 -0.15858 2.76084 D55 -1.06710 0.00477 0.03921 0.02631 0.06312 -1.00398 D56 0.87614 -0.01121 -0.10524 -0.11746 -0.22451 0.65164 D57 -3.11039 0.00140 0.00259 -0.00518 -0.00280 -3.11319 D58 0.15924 -0.00010 0.00860 -0.01825 -0.01070 0.14853 D59 2.20672 0.00299 0.02483 0.01817 0.04246 2.24918 D60 -1.89490 0.00240 -0.00643 0.01049 0.00405 -1.89085 D61 -2.04058 0.00215 0.02532 0.00689 0.03315 -2.00743 D62 0.00690 0.00524 0.04155 0.04331 0.08632 0.09322 D63 2.18847 0.00464 0.01030 0.03563 0.04791 2.23637 D64 2.29451 0.00043 0.00491 -0.02092 -0.01349 2.28102 D65 -1.94119 0.00352 0.02114 0.01549 0.03968 -1.90152 D66 0.24038 0.00293 -0.01012 0.00782 0.00126 0.24164 D67 2.07565 0.00158 0.01292 0.01521 0.02587 2.10151 D68 -2.11048 0.00329 0.03528 0.01002 0.05381 -2.05667 D69 -0.03263 0.00096 0.02691 0.01096 0.03610 0.00348 D70 -2.24388 -0.01488 -0.12907 -0.04409 -0.16677 -2.41065 D71 -0.37335 -0.00465 -0.05232 0.01085 -0.04095 -0.41431 D72 1.63444 0.00173 -0.00794 0.05713 0.03995 1.67438 D73 0.02360 0.00036 0.00834 -0.00135 0.00657 0.03017 D74 -2.30927 -0.01207 -0.10328 -0.09758 -0.20541 -2.51468 D75 2.33060 0.01253 0.11183 0.10074 0.21677 2.54737 D76 -0.00227 0.00011 0.00021 0.00452 0.00479 0.00252 D77 -0.18744 -0.00549 -0.03155 -0.02857 -0.06060 -0.24804 D78 1.82998 0.00210 0.01341 0.01356 0.01584 1.84581 D79 -2.16626 -0.01410 -0.03382 -0.07175 -0.11841 -2.28467 D80 0.39023 0.00453 0.02881 0.01649 0.03673 0.42696 D81 -1.51775 -0.01032 -0.04146 -0.06093 -0.10120 -1.61895 D82 2.70153 -0.01768 -0.10551 -0.06113 -0.18882 2.51270 Item Value Threshold Converged? Maximum Force 0.038395 0.000450 NO RMS Force 0.007815 0.000300 NO Maximum Displacement 0.299656 0.001800 NO RMS Displacement 0.072249 0.001200 NO Predicted change in Energy=-5.946043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779182 3.074470 -0.008417 2 6 0 -0.229346 3.079106 0.051442 3 6 0 -1.076853 5.494868 -0.143028 4 6 0 -2.299857 4.549100 -0.102143 5 1 0 -2.105011 2.495329 -0.878459 6 1 0 -2.170282 2.582987 0.886998 7 1 0 -2.887945 4.679552 -1.012827 8 1 0 -2.931281 4.798169 0.755007 9 6 0 0.360323 3.738557 -1.186589 10 1 0 1.451980 3.764965 -1.119981 11 6 0 -0.243908 5.164845 -1.395619 12 1 0 0.560037 5.898112 -1.528577 13 1 0 -1.374176 6.550909 -0.195950 14 1 0 0.163994 2.056958 0.104343 15 6 0 -0.304622 5.209103 1.128273 16 1 0 -0.621759 5.723279 2.035527 17 6 0 0.126012 3.934058 1.248180 18 1 0 0.125432 3.501820 2.247581 19 8 0 0.045557 3.065755 -2.395423 20 8 0 -1.068806 5.000027 -2.504296 21 6 0 -0.655733 3.909104 -3.280430 22 1 0 0.032025 4.208418 -4.079659 23 1 0 -1.550026 3.427542 -3.676870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550998 0.000000 3 C 2.523830 2.567488 0.000000 4 C 1.566660 2.543912 1.546573 0.000000 5 H 1.094779 2.173392 3.255028 2.204225 0.000000 6 H 1.093746 2.170603 3.276522 2.204720 1.768836 7 H 2.194193 3.280586 2.168259 1.091884 2.324192 8 H 2.209364 3.278816 2.175031 1.093361 2.941769 9 C 2.531122 1.521613 2.497823 2.984888 2.778206 10 H 3.486082 2.160901 3.215898 3.965746 3.784507 11 C 2.941269 2.538603 1.540031 2.505823 3.295069 12 H 3.969356 3.326617 2.182145 3.468939 4.370820 13 H 3.504972 3.664049 1.098373 2.207470 4.177041 14 H 2.196355 1.096495 3.663348 3.510551 2.511265 15 C 2.832499 2.387911 1.514664 2.435259 3.825303 16 H 3.540271 3.328998 2.237272 2.960463 4.594672 17 C 2.438788 1.513077 2.412151 2.843675 3.401470 18 H 2.983238 2.264416 3.336577 3.535538 3.969890 19 O 3.004587 2.462295 3.497667 3.600057 2.692862 20 O 3.231380 3.305515 2.412575 2.736633 3.160788 21 C 3.558766 3.460068 3.540520 3.635140 3.141437 22 H 4.597969 4.290647 4.287380 4.623242 4.212990 23 H 3.692523 3.970632 4.121379 3.820839 3.001356 6 7 8 9 10 6 H 0.000000 7 H 2.918897 0.000000 8 H 2.345970 1.772339 0.000000 9 C 3.469735 3.386282 3.965757 0.000000 10 H 4.306485 4.436542 4.878121 1.094007 0.000000 11 C 3.948069 2.715322 3.461447 1.563037 2.216230 12 H 4.927443 3.693165 4.314386 2.195568 2.347942 13 H 4.189388 2.541804 2.530018 3.449518 4.074614 14 H 2.517557 4.176170 4.185490 2.129044 2.464786 15 C 3.230385 3.396806 2.684684 2.821922 3.197786 16 H 3.684898 3.939217 2.798115 3.909685 4.253542 17 C 2.688644 3.840814 3.215112 2.453818 2.719370 18 H 2.822365 4.593230 3.640301 3.450325 3.628974 19 O 3.989648 3.622340 4.667765 1.418809 2.023283 20 O 4.307691 2.374121 3.759337 2.317341 3.129868 21 C 4.628163 3.273894 4.717341 2.333586 3.021716 22 H 5.670966 4.260710 5.701139 2.949305 3.312494 23 H 4.682615 3.233370 4.840250 3.153991 3.957723 11 12 13 14 15 11 C 0.000000 12 H 1.096214 0.000000 13 H 2.153575 2.437871 0.000000 14 H 3.474944 4.192582 4.759385 0.000000 15 C 2.525010 2.877711 2.167477 3.347245 0.000000 16 H 3.496768 3.758995 2.496116 4.217675 1.089983 17 C 2.939617 3.428741 3.344247 2.198479 1.351134 18 H 4.021812 4.493380 4.185286 2.585069 2.086292 19 O 2.342985 3.006386 4.358855 2.698246 4.139203 20 O 1.391685 2.100408 2.797668 4.121462 3.717963 21 C 2.301955 2.916032 4.124234 3.944500 4.609765 22 H 2.862684 3.105138 4.748458 4.706599 5.313874 23 H 3.150916 3.895028 4.680080 4.371949 5.273935 16 17 18 19 20 16 H 0.000000 17 C 2.092938 0.000000 18 H 2.353325 1.088868 0.000000 19 O 5.209708 3.746500 4.664120 0.000000 20 O 4.618760 4.079823 5.123589 2.234964 0.000000 21 C 5.617097 4.595656 5.597768 1.409355 1.401116 22 H 6.333856 5.335726 6.367258 2.035316 2.078519 23 H 6.226039 5.227024 6.157256 2.078191 2.019705 21 22 23 21 C 0.000000 22 H 1.096069 0.000000 23 H 1.090333 1.809666 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790877 -0.533326 1.480122 2 6 0 0.723433 -1.288655 0.127152 3 6 0 0.840621 1.237283 -0.317706 4 6 0 0.887459 1.007004 1.210910 5 1 0 -0.102779 -0.765868 2.068209 6 1 0 1.662004 -0.882589 2.041758 7 1 0 0.045662 1.520784 1.679546 8 1 0 1.814082 1.419908 1.618730 9 6 0 -0.487034 -0.846864 -0.682104 10 1 0 -0.507995 -1.361976 -1.647023 11 6 0 -0.502742 0.706813 -0.852188 12 1 0 -0.627622 0.968187 -1.909436 13 1 0 0.917664 2.301925 -0.576600 14 1 0 0.641859 -2.370542 0.285798 15 6 0 2.009442 0.454006 -0.878548 16 1 0 2.986329 0.937478 -0.875773 17 6 0 1.966080 -0.873292 -0.629620 18 1 0 2.914154 -1.373921 -0.439463 19 8 0 -1.726880 -1.122780 -0.049908 20 8 0 -1.550820 1.105129 -0.027770 21 6 0 -2.462964 0.059457 0.166370 22 1 0 -3.282196 0.086344 -0.561301 23 1 0 -2.830586 0.126922 1.190639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1087256 1.1663532 1.0571292 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 678.9406923611 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.86D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.014896 -0.002753 -0.010297 Ang= -2.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580373952 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0089 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 -0.004783729 0.006432592 -0.002930791 2 6 0.010475940 -0.010068632 0.003167286 3 6 0.004338437 0.021161301 -0.003721779 4 6 -0.000055983 -0.009910547 -0.000525422 5 1 0.000313985 -0.000483662 0.000589226 6 1 -0.000100404 -0.001300028 -0.000857396 7 1 -0.000893307 0.001348596 0.001160966 8 1 -0.000010811 0.000556700 -0.000050751 9 6 0.005593946 0.011066948 -0.013730086 10 1 0.001210942 0.001698780 0.004540065 11 6 0.013451968 -0.017485517 0.025270088 12 1 -0.001806198 0.003430416 -0.005508900 13 1 -0.003664619 -0.002583148 0.000875701 14 1 -0.001612838 0.000348555 0.002931139 15 6 -0.014805354 -0.017664133 0.005622881 16 1 0.012123543 0.010183466 -0.002462326 17 6 -0.024553368 0.007412622 0.002983941 18 1 0.016164432 -0.003035980 -0.001567791 19 8 -0.004226030 -0.022662176 -0.004350605 20 8 -0.016712254 0.018154621 -0.018883551 21 6 0.011305818 0.003958797 0.016291927 22 1 -0.000819839 0.003039370 -0.005973302 23 1 -0.000934276 -0.003598939 -0.002870519 ------------------------------------------------------------------- Cartesian Forces: Max 0.025270088 RMS 0.009480826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014830298 RMS 0.003246557 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= -5.52D-02 DEPred=-5.95D-02 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.0872D+00 Trust test= 9.28D-01 RLast= 1.03D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00858 0.01073 0.01184 0.01906 0.01965 Eigenvalues --- 0.02648 0.02710 0.03254 0.03627 0.03950 Eigenvalues --- 0.04605 0.04917 0.05018 0.05364 0.05425 Eigenvalues --- 0.05540 0.05677 0.06122 0.06684 0.06890 Eigenvalues --- 0.07747 0.07831 0.07951 0.08013 0.08435 Eigenvalues --- 0.09053 0.09516 0.09660 0.09918 0.10849 Eigenvalues --- 0.11255 0.11590 0.11944 0.12530 0.14015 Eigenvalues --- 0.16815 0.19291 0.20461 0.25616 0.26298 Eigenvalues --- 0.26730 0.27263 0.30492 0.30729 0.31375 Eigenvalues --- 0.31463 0.31554 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31586 0.31588 0.31651 0.31683 Eigenvalues --- 0.33835 0.34335 0.35060 0.37213 0.37266 Eigenvalues --- 0.40563 0.40964 0.50162 RFO step: Lambda=-1.76989033D-02 EMin= 8.57529823D-03 Quartic linear search produced a step of 0.19111. Iteration 1 RMS(Cart)= 0.04651843 RMS(Int)= 0.00499219 Iteration 2 RMS(Cart)= 0.00438124 RMS(Int)= 0.00216531 Iteration 3 RMS(Cart)= 0.00003120 RMS(Int)= 0.00216496 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00216496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93096 0.00483 0.00273 0.01396 0.01622 2.94718 R2 2.96056 0.00048 -0.01063 0.00823 -0.00343 2.95712 R3 2.06883 -0.00031 0.00056 -0.00135 -0.00079 2.06804 R4 2.06688 -0.00008 -0.00070 -0.00022 -0.00092 2.06597 R5 2.87543 0.00697 0.00456 0.01955 0.02317 2.89860 R6 2.07208 -0.00076 -0.00304 -0.00138 -0.00442 2.06765 R7 2.85930 0.00090 0.00216 0.00189 0.00487 2.86418 R8 2.92260 0.00579 0.00421 0.01721 0.02122 2.94382 R9 2.91024 0.00245 -0.00268 0.01281 0.01033 2.92057 R10 2.07563 -0.00153 -0.00355 -0.00344 -0.00699 2.06864 R11 2.86230 0.00169 -0.00132 0.00436 0.00394 2.86624 R12 2.06336 -0.00033 0.00007 -0.00145 -0.00138 2.06198 R13 2.06615 0.00009 -0.00095 0.00047 -0.00048 2.06567 R14 2.06737 0.00153 -0.00086 0.00574 0.00488 2.07225 R15 2.95371 0.00067 -0.03814 0.04149 0.00191 2.95562 R16 2.68116 0.00810 -0.01927 0.04429 0.02466 2.70582 R17 2.07154 0.00164 0.00062 0.00519 0.00581 2.07736 R18 2.62990 0.01483 -0.01149 0.07107 0.05964 2.68954 R19 2.05977 -0.00077 -0.00145 -0.00188 -0.00334 2.05643 R20 2.55327 -0.00214 -0.00743 -0.00153 -0.00687 2.54640 R21 2.05766 -0.00024 -0.00203 0.00000 -0.00204 2.05562 R22 2.66329 0.00433 -0.03379 0.04455 0.01092 2.67422 R23 2.64773 0.00506 -0.02625 0.04244 0.01680 2.66452 R24 2.07127 0.00467 0.00098 0.01263 0.01362 2.08489 R25 2.06043 0.00340 -0.00097 0.01121 0.01023 2.07066 A1 1.90879 0.00027 0.00553 0.00475 0.01012 1.91891 A2 1.90673 -0.00041 -0.00435 0.00148 -0.00272 1.90401 A3 1.90398 -0.00016 -0.00232 -0.00390 -0.00647 1.89751 A4 1.92994 0.00104 -0.00064 0.00757 0.00660 1.93654 A5 1.93168 -0.00026 0.00204 -0.00315 -0.00063 1.93104 A6 1.88229 -0.00050 -0.00040 -0.00699 -0.00748 1.87481 A7 1.93599 -0.00048 -0.00579 -0.00475 -0.01110 1.92489 A8 1.93642 0.00168 0.00682 0.00978 0.01656 1.95298 A9 1.84097 -0.00065 -0.00815 0.00119 -0.00727 1.83369 A10 1.87994 -0.00022 0.00627 0.00203 0.00846 1.88840 A11 1.88350 -0.00022 -0.00969 -0.00068 -0.01038 1.87311 A12 1.98703 -0.00018 0.01049 -0.00807 0.00194 1.98897 A13 1.89458 -0.00098 -0.00577 -0.00502 -0.01229 1.88230 A14 1.95538 0.00082 0.00657 0.00103 0.00762 1.96299 A15 1.83963 -0.00066 -0.00710 -0.00329 -0.01115 1.82848 A16 1.88942 0.00098 0.01279 0.01124 0.02407 1.91348 A17 1.94603 -0.00119 -0.01455 -0.01640 -0.03083 1.91520 A18 1.93890 0.00094 0.00831 0.01129 0.01947 1.95837 A19 1.89059 0.00044 0.00823 0.00673 0.01502 1.90561 A20 1.91915 0.00072 -0.00481 0.00847 0.00345 1.92260 A21 1.93848 0.00012 0.00348 -0.00220 0.00159 1.94007 A22 1.90795 -0.00033 -0.00284 -0.00204 -0.00516 1.90280 A23 1.91570 -0.00050 -0.00520 -0.00326 -0.00848 1.90721 A24 1.89188 -0.00045 0.00102 -0.00771 -0.00678 1.88510 A25 1.92583 -0.00057 -0.00833 -0.01561 -0.02474 1.90109 A26 1.93315 -0.00215 0.00589 -0.01864 -0.01252 1.92062 A27 1.98420 -0.00171 0.00707 -0.01364 -0.00629 1.97791 A28 1.95181 -0.00043 -0.00271 -0.00610 -0.00910 1.94271 A29 1.85949 0.00021 0.01837 0.01921 0.03799 1.89747 A30 1.80597 0.00500 -0.02034 0.03886 0.01771 1.82368 A31 1.87115 0.00290 0.01850 0.01881 0.03759 1.90874 A32 1.93047 -0.00002 -0.00416 -0.00120 -0.00864 1.92182 A33 1.93130 -0.00193 -0.01389 0.01590 -0.00074 1.93056 A34 1.92101 -0.00014 0.01119 0.00349 0.01497 1.93598 A35 1.80041 0.00303 0.01518 0.01101 0.02600 1.82641 A36 2.00126 -0.00322 -0.01781 -0.04322 -0.06292 1.93834 A37 2.05024 0.00192 0.01023 0.04032 0.03850 2.08873 A38 1.99876 0.00066 0.00474 0.00603 0.01043 2.00920 A39 2.05333 0.00177 0.01484 0.04797 0.05057 2.10391 A40 1.96945 0.00200 0.00919 0.01285 0.02104 1.99049 A41 2.09615 0.00008 0.00942 0.02612 0.02213 2.11828 A42 2.04417 0.00248 0.01227 0.05515 0.05531 2.09948 A43 1.94084 -0.00906 0.01918 -0.06253 -0.04413 1.89670 A44 1.93773 -0.01076 -0.01119 -0.05004 -0.06158 1.87616 A45 1.83876 0.01164 -0.00669 0.06781 0.06078 1.89954 A46 1.88501 0.00130 0.02301 0.00575 0.02827 1.91327 A47 1.95213 -0.00490 -0.05071 0.00147 -0.04951 1.90262 A48 1.95658 -0.00270 0.00599 -0.02648 -0.02220 1.93438 A49 1.87914 -0.00229 0.03546 -0.01565 0.01943 1.89857 A50 1.94996 -0.00241 -0.00578 -0.02782 -0.03489 1.91507 D1 -1.03980 -0.00071 0.01112 -0.01852 -0.00734 -1.04715 D2 -3.12861 -0.00122 0.00250 -0.02438 -0.02153 3.13305 D3 0.99511 -0.00158 -0.00917 -0.02103 -0.02895 0.96616 D4 1.07472 0.00048 0.01114 -0.00535 0.00542 1.08014 D5 -1.01408 -0.00004 0.00251 -0.01121 -0.00877 -1.02285 D6 3.10963 -0.00039 -0.00915 -0.00787 -0.01619 3.09344 D7 3.12843 -0.00045 0.00666 -0.01517 -0.00877 3.11966 D8 1.03962 -0.00097 -0.00196 -0.02103 -0.02295 1.01667 D9 -1.11985 -0.00132 -0.01363 -0.01769 -0.03037 -1.15022 D10 0.02797 0.00007 0.00020 0.00830 0.00897 0.03694 D11 2.11201 0.00035 -0.00096 0.01484 0.01393 2.12594 D12 -2.07712 0.00033 -0.00056 0.00934 0.00874 -2.06838 D13 -2.07242 -0.00025 0.00243 -0.00132 0.00155 -2.07087 D14 0.01162 0.00003 0.00126 0.00522 0.00651 0.01813 D15 2.10568 0.00002 0.00167 -0.00028 0.00132 2.10700 D16 2.12605 -0.00013 0.00203 0.00454 0.00705 2.13310 D17 -2.07309 0.00015 0.00086 0.01108 0.01201 -2.06108 D18 0.02097 0.00014 0.00127 0.00558 0.00681 0.02778 D19 3.11057 -0.00160 -0.01227 -0.01779 -0.02962 3.08095 D20 0.93973 0.00088 -0.00712 0.01437 0.00708 0.94681 D21 -1.08490 -0.00290 0.01000 -0.01351 -0.00288 -1.08779 D22 -1.05035 0.00003 -0.00328 -0.00733 -0.01056 -1.06091 D23 3.06199 0.00252 0.00187 0.02483 0.02614 3.08813 D24 1.03736 -0.00126 0.01898 -0.00305 0.01617 1.05353 D25 1.10201 -0.00044 0.00758 -0.01628 -0.00940 1.09261 D26 -1.06883 0.00204 0.01274 0.01589 0.02730 -1.04153 D27 -3.09346 -0.00174 0.02985 -0.01199 0.01733 -3.07613 D28 -1.07479 0.00049 0.00616 0.01309 0.01842 -1.05637 D29 1.45039 0.00858 0.04948 0.18050 0.22936 1.67975 D30 0.99552 -0.00052 -0.01110 0.00785 -0.00302 0.99250 D31 -2.76249 0.00758 0.03223 0.17526 0.20792 -2.55457 D32 3.08130 -0.00105 -0.00311 0.00491 0.00163 3.08293 D33 -0.67671 0.00704 0.04021 0.17232 0.21257 -0.46414 D34 1.06908 -0.00104 -0.01910 -0.01696 -0.03572 1.03336 D35 -1.02199 -0.00197 -0.01659 -0.03002 -0.04584 -1.06783 D36 -3.09492 -0.00093 -0.01282 -0.01744 -0.02961 -3.12452 D37 -3.12859 0.00003 -0.00306 -0.00566 -0.00921 -3.13779 D38 1.06352 -0.00090 -0.00056 -0.01872 -0.01932 1.04420 D39 -1.00940 0.00015 0.00322 -0.00614 -0.00309 -1.01249 D40 -1.01775 0.00121 0.00632 0.00656 0.01168 -1.00608 D41 -3.10883 0.00028 0.00882 -0.00650 0.00156 -3.10727 D42 1.10144 0.00132 0.01260 0.00608 0.01779 1.11923 D43 -1.17399 0.00087 0.01603 0.01824 0.03371 -1.14027 D44 3.01457 -0.00073 -0.00561 0.00316 -0.00319 3.01139 D45 0.77732 0.00503 0.03774 0.04883 0.08500 0.86233 D46 2.98286 -0.00012 0.00395 0.01324 0.01739 3.00025 D47 0.88823 -0.00172 -0.01770 -0.00183 -0.01951 0.86872 D48 -1.34902 0.00404 0.02565 0.04383 0.06868 -1.28033 D49 0.84497 -0.00119 -0.00643 0.00203 -0.00301 0.84196 D50 -1.24965 -0.00279 -0.02808 -0.01305 -0.03991 -1.28956 D51 2.79628 0.00297 0.01527 0.03262 0.04828 2.84456 D52 -1.46993 -0.00823 -0.05119 -0.17041 -0.22178 -1.69171 D53 1.04843 -0.00100 -0.00882 -0.01034 -0.01832 1.03011 D54 2.76084 -0.00605 -0.03031 -0.15402 -0.18605 2.57479 D55 -1.00398 0.00117 0.01206 0.00605 0.01741 -0.98657 D56 0.65164 -0.00713 -0.04290 -0.16489 -0.20861 0.44303 D57 -3.11319 0.00010 -0.00054 -0.00483 -0.00515 -3.11834 D58 0.14853 -0.00059 -0.00205 -0.01379 -0.01592 0.13261 D59 2.24918 0.00106 0.00812 -0.00186 0.00644 2.25562 D60 -1.89085 -0.00105 0.00077 -0.04471 -0.04518 -1.93603 D61 -2.00743 0.00203 0.00634 0.02448 0.03072 -1.97671 D62 0.09322 0.00368 0.01650 0.03640 0.05308 0.14630 D63 2.23637 0.00158 0.00916 -0.00645 0.00146 2.23784 D64 2.28102 -0.00076 -0.00258 -0.01648 -0.01947 2.26155 D65 -1.90152 0.00089 0.00758 -0.00456 0.00289 -1.89863 D66 0.24164 -0.00122 0.00024 -0.04741 -0.04872 0.19292 D67 2.10151 0.00200 0.00494 0.05135 0.05530 2.15681 D68 -2.05667 0.00036 0.01028 0.03671 0.04677 -2.00989 D69 0.00348 0.00229 0.00690 0.05612 0.06248 0.06595 D70 -2.41065 -0.00156 -0.03187 0.00604 -0.02470 -2.43535 D71 -0.41431 0.00253 -0.00783 0.04021 0.03273 -0.38158 D72 1.67438 0.00265 0.00763 0.02882 0.03400 1.70838 D73 0.03017 0.00017 0.00126 -0.00095 0.00022 0.03039 D74 -2.51468 -0.00676 -0.03925 -0.15257 -0.19583 -2.71051 D75 2.54737 0.00747 0.04143 0.15651 0.20089 2.74827 D76 0.00252 0.00053 0.00092 0.00489 0.00485 0.00736 D77 -0.24804 -0.00408 -0.01158 -0.05074 -0.06304 -0.31108 D78 1.84581 -0.00036 0.00303 -0.04254 -0.03862 1.80719 D79 -2.28467 -0.00569 -0.02263 -0.07264 -0.09481 -2.37948 D80 0.42696 0.00087 0.00702 0.00852 0.01595 0.44291 D81 -1.61895 -0.00625 -0.01934 -0.02521 -0.04346 -1.66241 D82 2.51270 0.00012 -0.03609 0.03782 0.00115 2.51385 Item Value Threshold Converged? Maximum Force 0.014830 0.000450 NO RMS Force 0.003247 0.000300 NO Maximum Displacement 0.311862 0.001800 NO RMS Displacement 0.047674 0.001200 NO Predicted change in Energy=-1.464648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809255 3.062021 -0.009428 2 6 0 -0.251382 3.051748 0.062794 3 6 0 -1.112728 5.506545 -0.138526 4 6 0 -2.329837 4.535089 -0.097737 5 1 0 -2.131124 2.480385 -0.878754 6 1 0 -2.205052 2.566129 0.880885 7 1 0 -2.923429 4.670460 -1.003245 8 1 0 -2.960593 4.782726 0.759994 9 6 0 0.343355 3.712669 -1.187099 10 1 0 1.434549 3.749467 -1.084862 11 6 0 -0.258548 5.144051 -1.374463 12 1 0 0.537250 5.889166 -1.515690 13 1 0 -1.417138 6.556425 -0.196872 14 1 0 0.147114 2.035247 0.134233 15 6 0 -0.334718 5.204814 1.128041 16 1 0 -0.482031 5.823465 2.011097 17 6 0 0.093858 3.932815 1.246747 18 1 0 0.290463 3.509507 2.229317 19 8 0 0.018477 3.025745 -2.400692 20 8 0 -1.075317 5.041820 -2.535523 21 6 0 -0.618447 3.934302 -3.279021 22 1 0 0.091386 4.252757 -4.061289 23 1 0 -1.480280 3.439683 -3.740821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559580 0.000000 3 C 2.545096 2.609305 0.000000 4 C 1.564843 2.558524 1.557801 0.000000 5 H 1.094362 2.178623 3.277608 2.207099 0.000000 6 H 1.093262 2.172999 3.298244 2.202290 1.763277 7 H 2.194568 3.300984 2.173802 1.091155 2.332311 8 H 2.208714 3.289711 2.178499 1.093106 2.945215 9 C 2.538500 1.533871 2.537257 3.001506 2.781483 10 H 3.485886 2.155525 3.235968 3.970165 3.790392 11 C 2.933063 2.538403 1.545498 2.508206 3.293537 12 H 3.970851 3.341331 2.182981 3.473370 4.375580 13 H 3.521328 3.702590 1.094677 2.220055 4.193905 14 H 2.214110 1.094156 3.702905 3.526798 2.532717 15 C 2.838953 2.403620 1.516751 2.435480 3.831033 16 H 3.670098 3.395806 2.262542 3.085690 4.716665 17 C 2.440921 1.515656 2.418978 2.836312 3.402624 18 H 3.101779 2.279684 3.400556 3.651433 4.072257 19 O 3.009994 2.478359 3.542794 3.618880 2.689702 20 O 3.292328 3.374982 2.441918 2.788080 3.228089 21 C 3.587358 3.475826 3.546684 3.662016 3.188001 22 H 4.631184 4.309057 4.290681 4.653146 4.267245 23 H 3.764857 4.015990 4.169358 3.897913 3.087925 6 7 8 9 10 6 H 0.000000 7 H 2.914484 0.000000 8 H 2.344944 1.767200 0.000000 9 C 3.476419 3.409258 3.981491 0.000000 10 H 4.302458 4.454981 4.877334 1.096590 0.000000 11 C 3.939689 2.731974 3.462298 1.564048 2.212534 12 H 4.930149 3.704611 4.317158 2.209685 2.359887 13 H 4.207711 2.544801 2.538474 3.488099 4.098738 14 H 2.524283 4.203146 4.195004 2.144335 2.466218 15 C 3.243747 3.395487 2.684927 2.836574 3.185166 16 H 3.854403 4.046739 2.965074 3.919844 4.190430 17 C 2.699384 3.835440 3.207638 2.456485 2.695824 18 H 2.989285 4.703866 3.788054 3.422860 3.514298 19 O 3.990498 3.648664 4.685272 1.431859 2.064084 20 O 4.367744 2.429259 3.805499 2.365908 3.173960 21 C 4.657685 3.321750 4.745431 2.313076 3.010530 22 H 5.704684 4.314535 5.730638 2.935328 3.304013 23 H 4.759050 3.330438 4.924676 3.149867 3.955542 11 12 13 14 15 11 C 0.000000 12 H 1.099289 0.000000 13 H 2.173442 2.450337 0.000000 14 H 3.479280 4.210362 4.795578 0.000000 15 C 2.504400 2.866702 2.180339 3.356482 0.000000 16 H 3.460284 3.671714 2.507346 4.274229 1.088218 17 C 2.908955 3.413936 3.354172 2.200293 1.347497 18 H 3.995043 4.443957 4.252763 2.565807 2.116063 19 O 2.370044 3.041633 4.402671 2.724607 4.162337 20 O 1.423244 2.087685 2.807162 4.202549 3.741223 21 C 2.284811 2.875145 4.124691 3.980301 4.595312 22 H 2.852348 3.058872 4.745129 4.745825 5.293120 23 H 3.161827 3.875771 4.719920 4.431354 5.304132 16 17 18 19 20 16 H 0.000000 17 C 2.119064 0.000000 18 H 2.449237 1.087790 0.000000 19 O 5.248012 3.759291 4.663152 0.000000 20 O 4.651313 4.111256 5.188162 2.297634 0.000000 21 C 5.618976 4.581479 5.598960 1.415136 1.410005 22 H 6.298396 5.317669 6.337489 2.066024 2.076482 23 H 6.305829 5.253277 6.227596 2.052696 2.045381 21 22 23 21 C 0.000000 22 H 1.103276 0.000000 23 H 1.095748 1.798310 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801008 -0.566059 1.481001 2 6 0 0.735128 -1.308829 0.111241 3 6 0 0.846755 1.268127 -0.282853 4 6 0 0.900540 0.977945 1.246736 5 1 0 -0.088599 -0.816454 2.067114 6 1 0 1.670818 -0.928618 2.035260 7 1 0 0.067731 1.486755 1.734754 8 1 0 1.830044 1.380276 1.657874 9 6 0 -0.492792 -0.848910 -0.684654 10 1 0 -0.483500 -1.337133 -1.666520 11 6 0 -0.488351 0.708875 -0.824417 12 1 0 -0.626546 1.009368 -1.872770 13 1 0 0.916411 2.336997 -0.508646 14 1 0 0.673416 -2.393867 0.237973 15 6 0 2.005424 0.482279 -0.866344 16 1 0 2.953310 0.981624 -1.057087 17 6 0 1.963403 -0.846577 -0.646966 18 1 0 2.879751 -1.432725 -0.651779 19 8 0 -1.733594 -1.146787 -0.035116 20 8 0 -1.577810 1.145505 -0.019397 21 6 0 -2.461399 0.056231 0.125055 22 1 0 -3.268639 0.103626 -0.625502 23 1 0 -2.891271 0.081913 1.132634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0679429 1.1590184 1.0442277 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.0068744244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.78D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009513 -0.000895 -0.000553 Ang= -1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.594702861 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000856767 0.003037005 -0.002620907 2 6 0.002382810 0.000399776 0.001127684 3 6 0.004669945 0.000526294 -0.001364288 4 6 0.000914048 -0.004441651 -0.002241063 5 1 -0.000021115 0.000366413 -0.000214797 6 1 -0.000260848 -0.000822252 -0.000279101 7 1 -0.001004608 0.000601965 -0.000018621 8 1 0.000045835 0.000027496 0.000320973 9 6 0.001045718 0.007497602 -0.006843564 10 1 -0.000241082 0.000767149 -0.000349628 11 6 0.004395111 -0.002795223 0.009266797 12 1 -0.000947635 -0.000292277 -0.001830047 13 1 -0.002528128 -0.001475615 0.000163293 14 1 -0.002043625 -0.000416856 0.002911120 15 6 -0.007631767 -0.010455371 0.004753686 16 1 0.007597545 0.005090568 -0.003043348 17 6 -0.013832914 0.005168476 0.002749169 18 1 0.010018900 -0.000880914 -0.002920454 19 8 -0.004843007 -0.000081225 0.004888332 20 8 0.001118235 -0.002380959 -0.000600035 21 6 0.001827124 -0.001164998 -0.002727685 22 1 0.000418361 0.000869282 -0.000105558 23 1 -0.000222136 0.000855318 -0.001021959 ------------------------------------------------------------------- Cartesian Forces: Max 0.013832914 RMS 0.003821213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007548025 RMS 0.001499721 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= -1.43D-02 DEPred=-1.46D-02 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 2.4000D+00 2.0287D+00 Trust test= 9.78D-01 RLast= 6.76D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00847 0.01046 0.01192 0.01517 0.01923 Eigenvalues --- 0.02373 0.02620 0.03254 0.03614 0.03984 Eigenvalues --- 0.04547 0.04939 0.04952 0.05302 0.05440 Eigenvalues --- 0.05507 0.05679 0.06016 0.06676 0.06847 Eigenvalues --- 0.07879 0.07963 0.08043 0.08122 0.08711 Eigenvalues --- 0.09023 0.09372 0.09510 0.09969 0.11186 Eigenvalues --- 0.11601 0.12078 0.12494 0.13513 0.14946 Eigenvalues --- 0.16855 0.19287 0.22526 0.26059 0.26310 Eigenvalues --- 0.26774 0.27627 0.30506 0.30738 0.31353 Eigenvalues --- 0.31462 0.31553 0.31579 0.31582 0.31582 Eigenvalues --- 0.31582 0.31584 0.31605 0.31687 0.31765 Eigenvalues --- 0.33648 0.34271 0.34786 0.37193 0.37238 Eigenvalues --- 0.40584 0.40722 0.50301 RFO step: Lambda=-8.28753973D-03 EMin= 8.47039959D-03 Quartic linear search produced a step of 0.68663. Iteration 1 RMS(Cart)= 0.05485725 RMS(Int)= 0.01658640 Iteration 2 RMS(Cart)= 0.01348762 RMS(Int)= 0.00363795 Iteration 3 RMS(Cart)= 0.00041640 RMS(Int)= 0.00360827 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00360827 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00360827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94718 0.00023 0.01113 -0.00592 0.00474 2.95192 R2 2.95712 -0.00301 -0.00236 -0.02035 -0.02489 2.93223 R3 2.06804 -0.00002 -0.00054 0.00079 0.00025 2.06830 R4 2.06597 0.00024 -0.00063 0.00188 0.00125 2.06721 R5 2.89860 0.00198 0.01591 0.00120 0.01581 2.91441 R6 2.06765 -0.00017 -0.00304 0.00048 -0.00256 2.06510 R7 2.86418 -0.00062 0.00335 -0.00569 -0.00074 2.86344 R8 2.94382 0.00141 0.01457 -0.00257 0.01100 2.95481 R9 2.92057 -0.00177 0.00709 -0.01111 -0.00399 2.91658 R10 2.06864 -0.00072 -0.00480 -0.00161 -0.00641 2.06223 R11 2.86624 0.00045 0.00271 -0.00260 0.00181 2.86806 R12 2.06198 0.00064 -0.00095 0.00425 0.00330 2.06529 R13 2.06567 0.00023 -0.00033 0.00161 0.00128 2.06695 R14 2.07225 -0.00025 0.00335 -0.00278 0.00057 2.07283 R15 2.95562 -0.00755 0.00131 -0.04685 -0.04754 2.90809 R16 2.70582 -0.00095 0.01693 -0.02346 -0.00732 2.69850 R17 2.07736 -0.00065 0.00399 -0.00454 -0.00055 2.07681 R18 2.68954 0.00133 0.04095 -0.01702 0.02460 2.71414 R19 2.05643 -0.00060 -0.00229 -0.00170 -0.00399 2.05245 R20 2.54640 -0.00496 -0.00472 -0.01577 -0.01649 2.52991 R21 2.05562 -0.00048 -0.00140 -0.00161 -0.00301 2.05261 R22 2.67422 -0.00039 0.00750 -0.02151 -0.01425 2.65996 R23 2.66452 -0.00077 0.01153 -0.01922 -0.00708 2.65745 R24 2.08489 0.00060 0.00935 -0.00226 0.00709 2.09198 R25 2.07066 0.00022 0.00703 -0.00390 0.00313 2.07379 A1 1.91891 -0.00076 0.00695 -0.00705 -0.00012 1.91879 A2 1.90401 0.00037 -0.00187 0.00241 0.00063 1.90464 A3 1.89751 0.00016 -0.00444 0.00424 -0.00037 1.89714 A4 1.93654 0.00033 0.00453 -0.00485 -0.00057 1.93596 A5 1.93104 0.00017 -0.00043 0.00529 0.00512 1.93617 A6 1.87481 -0.00025 -0.00514 0.00033 -0.00482 1.86999 A7 1.92489 -0.00061 -0.00762 -0.01071 -0.01820 1.90669 A8 1.95298 -0.00061 0.01137 -0.01614 -0.00538 1.94760 A9 1.83369 0.00242 -0.00500 0.03709 0.03291 1.86660 A10 1.88840 0.00091 0.00581 0.01541 0.02127 1.90967 A11 1.87311 -0.00129 -0.00713 -0.01251 -0.01873 1.85438 A12 1.98897 -0.00088 0.00133 -0.01366 -0.01344 1.97553 A13 1.88230 -0.00010 -0.00844 0.00691 -0.00169 1.88060 A14 1.96299 -0.00084 0.00523 -0.01850 -0.01386 1.94913 A15 1.82848 0.00181 -0.00765 0.03322 0.02665 1.85513 A16 1.91348 0.00002 0.01653 -0.00714 0.00920 1.92268 A17 1.91520 -0.00100 -0.02117 -0.01223 -0.03289 1.88231 A18 1.95837 0.00013 0.01337 -0.00076 0.01159 1.96996 A19 1.90561 -0.00052 0.01031 -0.00772 0.00193 1.90754 A20 1.92260 0.00063 0.00237 0.00695 0.00925 1.93186 A21 1.94007 -0.00007 0.00109 -0.00298 -0.00144 1.93863 A22 1.90280 0.00008 -0.00354 0.00547 0.00188 1.90468 A23 1.90721 0.00016 -0.00583 -0.00019 -0.00572 1.90149 A24 1.88510 -0.00028 -0.00466 -0.00129 -0.00608 1.87903 A25 1.90109 0.00012 -0.01699 0.01140 -0.00577 1.89531 A26 1.92062 -0.00018 -0.00860 0.00548 -0.00364 1.91699 A27 1.97791 -0.00140 -0.00432 -0.01504 -0.01882 1.95909 A28 1.94271 -0.00037 -0.00625 -0.00201 -0.00811 1.93460 A29 1.89747 0.00032 0.02608 -0.00675 0.01981 1.91728 A30 1.82368 0.00154 0.01216 0.00620 0.01700 1.84068 A31 1.90874 0.00076 0.02581 -0.00878 0.01658 1.92532 A32 1.92182 0.00049 -0.00593 0.01526 0.00833 1.93015 A33 1.93056 0.00035 -0.00051 0.01051 0.00990 1.94046 A34 1.93598 0.00015 0.01028 0.00380 0.01409 1.95007 A35 1.82641 -0.00086 0.01785 -0.02338 -0.00662 1.81979 A36 1.93834 -0.00092 -0.04321 0.00068 -0.04297 1.89537 A37 2.08873 0.00081 0.02643 0.01974 0.02509 2.11382 A38 2.00920 -0.00044 0.00716 -0.00918 -0.00344 2.00576 A39 2.10391 0.00112 0.03473 0.03323 0.04702 2.15093 A40 1.99049 0.00007 0.01445 -0.00798 0.00422 1.99471 A41 2.11828 -0.00066 0.01520 0.01080 0.00353 2.12182 A42 2.09948 0.00208 0.03798 0.04038 0.05757 2.15706 A43 1.89670 0.00084 -0.03030 0.01741 -0.01545 1.88125 A44 1.87616 0.00175 -0.04228 0.03399 -0.00929 1.86686 A45 1.89954 -0.00335 0.04173 -0.05003 -0.00988 1.88966 A46 1.91327 0.00112 0.01941 0.00328 0.02333 1.93660 A47 1.90262 0.00200 -0.03400 0.03474 0.00020 1.90281 A48 1.93438 0.00057 -0.01524 0.01343 -0.00260 1.93178 A49 1.89857 -0.00007 0.01334 -0.01484 -0.00051 1.89806 A50 1.91507 -0.00028 -0.02396 0.01333 -0.01075 1.90432 D1 -1.04715 -0.00028 -0.00504 -0.00725 -0.01250 -1.05965 D2 3.13305 -0.00061 -0.01478 -0.00870 -0.02344 3.10960 D3 0.96616 -0.00078 -0.01988 -0.00700 -0.02573 0.94042 D4 1.08014 -0.00011 0.00372 -0.01617 -0.01289 1.06725 D5 -1.02285 -0.00044 -0.00602 -0.01763 -0.02383 -1.04668 D6 3.09344 -0.00061 -0.01112 -0.01593 -0.02611 3.06733 D7 3.11966 -0.00012 -0.00602 -0.01207 -0.01850 3.10116 D8 1.01667 -0.00045 -0.01576 -0.01353 -0.02944 0.98723 D9 -1.15022 -0.00062 -0.02086 -0.01183 -0.03173 -1.18195 D10 0.03694 0.00015 0.00616 -0.00118 0.00531 0.04225 D11 2.12594 0.00031 0.00956 0.00498 0.01456 2.14050 D12 -2.06838 0.00033 0.00600 0.00601 0.01209 -2.05630 D13 -2.07087 -0.00003 0.00107 0.00363 0.00497 -2.06590 D14 0.01813 0.00014 0.00447 0.00979 0.01422 0.03236 D15 2.10700 0.00015 0.00091 0.01082 0.01175 2.11874 D16 2.13310 -0.00004 0.00484 0.00291 0.00805 2.14115 D17 -2.06108 0.00013 0.00824 0.00908 0.01730 -2.04378 D18 0.02778 0.00015 0.00468 0.01010 0.01482 0.04261 D19 3.08095 0.00087 -0.02033 0.03644 0.01663 3.09759 D20 0.94681 0.00137 0.00486 0.02805 0.03259 0.97940 D21 -1.08779 0.00044 -0.00198 0.02600 0.02538 -1.06241 D22 -1.06091 0.00033 -0.00725 0.01977 0.01214 -1.04877 D23 3.08813 0.00083 0.01795 0.01138 0.02810 3.11623 D24 1.05353 -0.00011 0.01110 0.00933 0.02089 1.07442 D25 1.09261 -0.00097 -0.00645 0.00487 -0.00297 1.08964 D26 -1.04153 -0.00047 0.01875 -0.00351 0.01298 -1.02854 D27 -3.07613 -0.00141 0.01190 -0.00556 0.00578 -3.07035 D28 -1.05637 0.00053 0.01265 0.01538 0.02798 -1.02838 D29 1.67975 0.00485 0.15749 0.13568 0.29004 1.96979 D30 0.99250 0.00042 -0.00207 0.01550 0.01413 1.00663 D31 -2.55457 0.00473 0.14276 0.13580 0.27619 -2.27837 D32 3.08293 0.00013 0.00112 0.01781 0.01988 3.10281 D33 -0.46414 0.00444 0.14596 0.13812 0.28194 -0.18220 D34 1.03336 0.00032 -0.02453 0.01197 -0.01223 1.02113 D35 -1.06783 -0.00019 -0.03147 0.00485 -0.02587 -1.09370 D36 -3.12452 0.00002 -0.02033 0.00335 -0.01637 -3.14089 D37 -3.13779 -0.00024 -0.00632 -0.00382 -0.01049 3.13490 D38 1.04420 -0.00075 -0.01327 -0.01095 -0.02414 1.02006 D39 -1.01249 -0.00055 -0.00212 -0.01245 -0.01463 -1.02713 D40 -1.00608 0.00062 0.00802 0.00640 0.01320 -0.99287 D41 -3.10727 0.00011 0.00107 -0.00072 -0.00044 -3.10771 D42 1.11923 0.00031 0.01222 -0.00222 0.00906 1.12829 D43 -1.14027 -0.00041 0.02315 0.00409 0.02667 -1.11361 D44 3.01139 -0.00141 -0.00219 -0.00475 -0.00795 3.00344 D45 0.86233 -0.00081 0.05837 -0.02329 0.03408 0.89641 D46 3.00025 0.00068 0.01194 0.02677 0.03912 3.03937 D47 0.86872 -0.00032 -0.01340 0.01793 0.00450 0.87323 D48 -1.28033 0.00027 0.04716 -0.00060 0.04653 -1.23381 D49 0.84196 0.00116 -0.00207 0.04067 0.04044 0.88240 D50 -1.28956 0.00016 -0.02740 0.03183 0.00582 -1.28374 D51 2.84456 0.00076 0.03315 0.01329 0.04785 2.89241 D52 -1.69171 -0.00447 -0.15228 -0.11902 -0.27127 -1.96298 D53 1.03011 -0.00056 -0.01258 -0.00431 -0.01659 1.01352 D54 2.57479 -0.00484 -0.12775 -0.13875 -0.26743 2.30736 D55 -0.98657 -0.00093 0.01195 -0.02404 -0.01275 -0.99933 D56 0.44303 -0.00425 -0.14324 -0.12046 -0.26367 0.17936 D57 -3.11834 -0.00034 -0.00354 -0.00576 -0.00899 -3.12733 D58 0.13261 -0.00052 -0.01093 -0.02490 -0.03589 0.09672 D59 2.25562 0.00070 0.00442 -0.00918 -0.00428 2.25134 D60 -1.93603 -0.00083 -0.03102 -0.02020 -0.05202 -1.98804 D61 -1.97671 -0.00030 0.02109 -0.04162 -0.02102 -1.99773 D62 0.14630 0.00092 0.03644 -0.02590 0.01059 0.15689 D63 2.23784 -0.00061 0.00100 -0.03692 -0.03714 2.20069 D64 2.26155 -0.00137 -0.01337 -0.03621 -0.05023 2.21132 D65 -1.89863 -0.00015 0.00198 -0.02049 -0.01863 -1.91725 D66 0.19292 -0.00168 -0.03346 -0.03151 -0.06636 0.12656 D67 2.15681 0.00190 0.03797 0.05756 0.09424 2.25106 D68 -2.00989 0.00136 0.03212 0.05738 0.08835 -1.92154 D69 0.06595 0.00190 0.04290 0.05508 0.09815 0.16411 D70 -2.43535 -0.00030 -0.01696 0.00625 -0.01020 -2.44555 D71 -0.38158 0.00028 0.02247 -0.01204 0.01051 -0.37107 D72 1.70838 -0.00053 0.02334 -0.02102 0.00186 1.71025 D73 0.03039 -0.00035 0.00015 -0.00895 -0.00847 0.02193 D74 -2.71051 -0.00393 -0.13446 -0.12046 -0.26245 -2.97296 D75 2.74827 0.00351 0.13794 0.10321 0.24622 2.99449 D76 0.00736 -0.00006 0.00333 -0.00831 -0.00776 -0.00040 D77 -0.31108 -0.00117 -0.04329 -0.05519 -0.09829 -0.40937 D78 1.80719 -0.00187 -0.02652 -0.06796 -0.09334 1.71385 D79 -2.37948 -0.00030 -0.06510 -0.02842 -0.09213 -2.47161 D80 0.44291 0.00008 0.01095 0.03988 0.05189 0.49480 D81 -1.66241 0.00049 -0.02984 0.05969 0.03103 -1.63138 D82 2.51385 0.00052 0.00079 0.04441 0.04622 2.56007 Item Value Threshold Converged? Maximum Force 0.007548 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.447692 0.001800 NO RMS Displacement 0.065858 0.001200 NO Predicted change in Energy=-7.173467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850163 3.047988 -0.016122 2 6 0 -0.291433 3.044371 0.086172 3 6 0 -1.155191 5.489584 -0.123557 4 6 0 -2.371262 4.506878 -0.104336 5 1 0 -2.153217 2.470871 -0.895335 6 1 0 -2.260349 2.538791 0.860879 7 1 0 -2.962859 4.651331 -1.011852 8 1 0 -3.009875 4.748766 0.750079 9 6 0 0.302177 3.708048 -1.173059 10 1 0 1.393701 3.740656 -1.069672 11 6 0 -0.274846 5.125130 -1.337730 12 1 0 0.517674 5.873304 -1.478960 13 1 0 -1.478450 6.529643 -0.192008 14 1 0 0.102879 2.029721 0.182205 15 6 0 -0.355490 5.201996 1.133906 16 1 0 -0.290600 5.930686 1.936669 17 6 0 0.076851 3.940405 1.251300 18 1 0 0.527371 3.541231 2.155463 19 8 0 -0.051095 3.011803 -2.368711 20 8 0 -1.055283 5.051847 -2.541220 21 6 0 -0.575375 3.952469 -3.275129 22 1 0 0.195136 4.273972 -4.002084 23 1 0 -1.413727 3.497544 -3.817813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562088 0.000000 3 C 2.540851 2.601755 0.000000 4 C 1.551672 2.549688 1.563621 0.000000 5 H 1.094496 2.181398 3.271747 2.195119 0.000000 6 H 1.093922 2.175411 3.301161 2.194836 1.760789 7 H 2.190954 3.305222 2.181605 1.092904 2.328841 8 H 2.196506 3.276532 2.179886 1.093783 2.937696 9 C 2.531157 1.542240 2.529673 2.987905 2.763458 10 H 3.480290 2.158811 3.232760 3.961555 3.771389 11 C 2.922806 2.521375 1.543389 2.509672 3.281628 12 H 3.965975 3.332739 2.186969 3.478888 4.364725 13 H 3.505856 3.692358 1.091285 2.212776 4.174159 14 H 2.211465 1.092803 3.694169 3.512803 2.538833 15 C 2.862929 2.399416 1.517710 2.465718 3.848205 16 H 3.815178 3.428579 2.277416 3.243777 4.843543 17 C 2.473085 1.515267 2.410003 2.855152 3.426481 18 H 3.257567 2.280192 3.438173 3.800163 4.199832 19 O 2.961862 2.466834 3.521242 3.570128 2.623425 20 O 3.320151 3.393614 2.459001 2.822621 3.252050 21 C 3.614457 3.493366 3.554056 3.685988 3.216852 22 H 4.644801 4.296801 4.282997 4.672588 4.291599 23 H 3.852977 4.087298 4.205067 3.965543 3.184616 6 7 8 9 10 6 H 0.000000 7 H 2.909204 0.000000 8 H 2.336248 1.765249 0.000000 9 C 3.474278 3.402386 3.968783 0.000000 10 H 4.303904 4.451100 4.870242 1.096894 0.000000 11 C 3.932589 2.748835 3.461355 1.538894 2.184645 12 H 4.930642 3.718268 4.321666 2.197350 2.341608 13 H 4.200813 2.530547 2.530674 3.477713 4.098536 14 H 2.510896 4.206823 4.171921 2.166390 2.482080 15 C 3.285679 3.421386 2.720018 2.826039 3.170323 16 H 4.067209 4.179892 3.193648 3.868063 4.083037 17 C 2.753081 3.855789 3.229945 2.445870 2.675987 18 H 3.232989 4.842098 3.993163 3.340300 3.345415 19 O 3.941420 3.606589 4.636622 1.427986 2.075130 20 O 4.397944 2.477544 3.839913 2.349544 3.143597 21 C 4.684462 3.363169 4.771077 2.290969 2.964147 22 H 5.717400 4.365411 5.751571 2.887059 3.212479 23 H 4.850374 3.406530 4.997887 3.159646 3.936119 11 12 13 14 15 11 C 0.000000 12 H 1.098998 0.000000 13 H 2.175775 2.464049 0.000000 14 H 3.469069 4.207690 4.784342 0.000000 15 C 2.474146 2.835514 2.186717 3.343526 0.000000 16 H 3.372070 3.510431 2.510180 4.295405 1.086107 17 C 2.868857 3.374128 3.347573 2.189602 1.338772 18 H 3.918506 4.318297 4.297039 2.521627 2.140365 19 O 2.362020 3.050138 4.376137 2.737767 4.142213 20 O 1.436259 2.068183 2.807445 4.229850 3.744170 21 C 2.284506 2.847909 4.118617 4.013745 4.587947 22 H 2.836219 3.004671 4.733458 4.749047 5.248125 23 H 3.177562 3.852892 4.726973 4.522692 5.342709 16 17 18 19 20 16 H 0.000000 17 C 2.136813 0.000000 18 H 2.535043 1.086196 0.000000 19 O 5.207067 3.739405 4.591630 0.000000 20 O 4.626942 4.110989 5.181273 2.280336 0.000000 21 C 5.581871 4.573194 5.556663 1.407593 1.406260 22 H 6.184613 5.265292 6.209885 2.078848 2.074310 23 H 6.347886 5.302249 6.280907 2.047585 2.043044 21 22 23 21 C 0.000000 22 H 1.107030 0.000000 23 H 1.097404 1.795894 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792130 -0.592604 1.492510 2 6 0 0.757838 -1.302422 0.101431 3 6 0 0.849366 1.276859 -0.227302 4 6 0 0.883859 0.944366 1.300169 5 1 0 -0.106691 -0.863104 2.055424 6 1 0 1.650979 -0.967860 2.056625 7 1 0 0.048290 1.445918 1.794849 8 1 0 1.809117 1.339878 1.728921 9 6 0 -0.481927 -0.825518 -0.682181 10 1 0 -0.471215 -1.295252 -1.673349 11 6 0 -0.465021 0.708531 -0.803010 12 1 0 -0.605278 1.036384 -1.842547 13 1 0 0.905053 2.351771 -0.407209 14 1 0 0.725672 -2.389780 0.205531 15 6 0 2.000851 0.513257 -0.855345 16 1 0 2.858446 1.033552 -1.271822 17 6 0 1.963896 -0.812690 -0.674210 18 1 0 2.785008 -1.476971 -0.927835 19 8 0 -1.701223 -1.141004 -0.009181 20 8 0 -1.597775 1.136882 -0.030854 21 6 0 -2.468442 0.036766 0.065323 22 1 0 -3.226991 0.066862 -0.740414 23 1 0 -2.975703 0.072309 1.037804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0597714 1.1577077 1.0518867 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.6532530390 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.81D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009294 0.001843 -0.002936 Ang= -1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.602456263 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001774442 -0.002115800 -0.000714873 2 6 -0.001738277 0.001964868 0.000394157 3 6 -0.000132002 -0.005217363 0.000047812 4 6 0.000601831 0.002160954 -0.001186047 5 1 0.000978404 0.000394870 0.000033671 6 1 0.000026220 -0.000190226 -0.000182571 7 1 0.000401712 0.000347727 0.000403727 8 1 0.000340758 0.000340298 0.000088992 9 6 0.005509910 -0.004914704 0.002348122 10 1 0.000324481 -0.000699131 -0.001739491 11 6 -0.002047124 0.008312580 -0.004906956 12 1 0.000193526 -0.000781395 0.001721541 13 1 -0.001342011 0.000669707 0.000429553 14 1 -0.001042055 -0.000585624 0.001075084 15 6 -0.003124886 0.000625007 0.001650553 16 1 0.002507415 0.001346552 -0.001245982 17 6 -0.003851022 -0.002029968 0.001129147 18 1 0.003023267 0.000833218 -0.001222719 19 8 -0.001372872 -0.001179268 0.003077983 20 8 -0.001079794 -0.000139690 0.004260155 21 6 -0.001715999 0.000651719 -0.007267061 22 1 0.000919872 -0.000412851 0.001945870 23 1 0.000844203 0.000618519 -0.000140665 ------------------------------------------------------------------- Cartesian Forces: Max 0.008312580 RMS 0.002311402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004423863 RMS 0.000827900 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -7.75D-03 DEPred=-7.17D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-01 DXNew= 3.4119D+00 2.5112D+00 Trust test= 1.08D+00 RLast= 8.37D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00823 0.00903 0.01130 0.01494 0.01912 Eigenvalues --- 0.02176 0.02614 0.03229 0.03607 0.03964 Eigenvalues --- 0.04569 0.04913 0.05002 0.05281 0.05419 Eigenvalues --- 0.05476 0.05702 0.06058 0.06734 0.06871 Eigenvalues --- 0.07954 0.08016 0.08059 0.08133 0.08869 Eigenvalues --- 0.09061 0.09162 0.09594 0.09998 0.11195 Eigenvalues --- 0.11635 0.12143 0.12368 0.15406 0.15795 Eigenvalues --- 0.16645 0.19336 0.23421 0.25872 0.26271 Eigenvalues --- 0.26996 0.27730 0.30488 0.30615 0.31376 Eigenvalues --- 0.31467 0.31552 0.31576 0.31582 0.31582 Eigenvalues --- 0.31583 0.31584 0.31622 0.31670 0.31760 Eigenvalues --- 0.33842 0.34400 0.34703 0.37187 0.37250 Eigenvalues --- 0.40405 0.40680 0.50572 RFO step: Lambda=-1.97484003D-03 EMin= 8.23291814D-03 Quartic linear search produced a step of 0.37576. Iteration 1 RMS(Cart)= 0.04515356 RMS(Int)= 0.00279224 Iteration 2 RMS(Cart)= 0.00247831 RMS(Int)= 0.00159058 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00159058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00159058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95192 -0.00212 0.00178 -0.00876 -0.00724 2.94468 R2 2.93223 0.00171 -0.00935 0.01107 0.00067 2.93291 R3 2.06830 -0.00051 0.00010 -0.00268 -0.00259 2.06571 R4 2.06721 -0.00007 0.00047 -0.00075 -0.00029 2.06693 R5 2.91441 0.00052 0.00594 0.00266 0.00812 2.92253 R6 2.06510 0.00026 -0.00096 0.00148 0.00052 2.06562 R7 2.86344 -0.00022 -0.00028 0.00044 0.00104 2.86448 R8 2.95481 -0.00229 0.00413 -0.00928 -0.00559 2.94922 R9 2.91658 -0.00040 -0.00150 0.00091 -0.00073 2.91585 R10 2.06223 0.00101 -0.00241 0.00523 0.00282 2.06505 R11 2.86806 -0.00016 0.00068 -0.00239 -0.00097 2.86708 R12 2.06529 -0.00051 0.00124 -0.00305 -0.00180 2.06349 R13 2.06695 -0.00005 0.00048 -0.00067 -0.00019 2.06676 R14 2.07283 0.00014 0.00022 0.00051 0.00072 2.07355 R15 2.90809 0.00442 -0.01786 0.04266 0.02390 2.93199 R16 2.69850 0.00012 -0.00275 0.00553 0.00245 2.70095 R17 2.07681 -0.00061 -0.00021 -0.00264 -0.00284 2.07396 R18 2.71414 -0.00135 0.00924 -0.01363 -0.00407 2.71007 R19 2.05245 0.00013 -0.00150 0.00073 -0.00077 2.05167 R20 2.52991 0.00117 -0.00620 0.00584 0.00161 2.53152 R21 2.05261 -0.00007 -0.00113 -0.00011 -0.00124 2.05137 R22 2.65996 0.00349 -0.00536 0.01998 0.01442 2.67439 R23 2.65745 0.00244 -0.00266 0.01313 0.01069 2.66814 R24 2.09198 -0.00076 0.00267 -0.00285 -0.00018 2.09180 R25 2.07379 -0.00083 0.00118 -0.00275 -0.00158 2.07221 A1 1.91879 0.00007 -0.00005 -0.00251 -0.00262 1.91617 A2 1.90464 -0.00047 0.00024 -0.00935 -0.00905 1.89559 A3 1.89714 -0.00004 -0.00014 0.00201 0.00186 1.89900 A4 1.93596 0.00050 -0.00022 0.00382 0.00349 1.93945 A5 1.93617 -0.00021 0.00193 0.00163 0.00367 1.93983 A6 1.86999 0.00013 -0.00181 0.00434 0.00250 1.87249 A7 1.90669 -0.00002 -0.00684 -0.00384 -0.01072 1.89597 A8 1.94760 -0.00050 -0.00202 -0.01033 -0.01266 1.93495 A9 1.86660 0.00061 0.01237 0.00891 0.02187 1.88847 A10 1.90967 0.00012 0.00799 0.00239 0.01042 1.92009 A11 1.85438 -0.00023 -0.00704 0.00340 -0.00330 1.85109 A12 1.97553 0.00005 -0.00505 0.00001 -0.00545 1.97009 A13 1.88060 0.00020 -0.00064 0.00593 0.00553 1.88614 A14 1.94913 -0.00023 -0.00521 -0.00666 -0.01226 1.93687 A15 1.85513 0.00064 0.01001 0.01010 0.02082 1.87595 A16 1.92268 -0.00037 0.00346 -0.00166 0.00179 1.92447 A17 1.88231 0.00011 -0.01236 0.00053 -0.01196 1.87035 A18 1.96996 -0.00029 0.00435 -0.00714 -0.00313 1.96683 A19 1.90754 0.00013 0.00073 -0.00041 0.00003 1.90757 A20 1.93186 0.00057 0.00348 0.00430 0.00776 1.93962 A21 1.93863 -0.00021 -0.00054 0.00164 0.00125 1.93988 A22 1.90468 -0.00047 0.00071 -0.00486 -0.00413 1.90055 A23 1.90149 -0.00012 -0.00215 -0.00340 -0.00543 1.89606 A24 1.87903 0.00008 -0.00228 0.00252 0.00016 1.87919 A25 1.89531 0.00053 -0.00217 0.01348 0.01138 1.90669 A26 1.91699 -0.00063 -0.00137 -0.00467 -0.00637 1.91062 A27 1.95909 0.00033 -0.00707 0.00020 -0.00628 1.95281 A28 1.93460 0.00057 -0.00305 0.00923 0.00652 1.94113 A29 1.91728 -0.00017 0.00744 -0.00949 -0.00187 1.91541 A30 1.84068 -0.00065 0.00639 -0.00924 -0.00388 1.83680 A31 1.92532 -0.00071 0.00623 -0.01162 -0.00577 1.91955 A32 1.93015 0.00008 0.00313 -0.00113 0.00194 1.93209 A33 1.94046 0.00004 0.00372 -0.00538 -0.00100 1.93946 A34 1.95007 0.00008 0.00530 -0.00738 -0.00196 1.94811 A35 1.81979 0.00018 -0.00249 0.00387 0.00070 1.82048 A36 1.89537 0.00037 -0.01615 0.02234 0.00613 1.90150 A37 2.11382 0.00002 0.00943 0.00291 0.00337 2.11719 A38 2.00576 -0.00017 -0.00129 -0.00373 -0.00572 2.00004 A39 2.15093 0.00027 0.01767 0.00557 0.01432 2.16525 A40 1.99471 0.00009 0.00159 0.00064 0.00106 1.99578 A41 2.12182 0.00031 0.00133 0.00638 -0.00187 2.11995 A42 2.15706 -0.00027 0.02163 -0.00171 0.01038 2.16743 A43 1.88125 0.00052 -0.00581 -0.01165 -0.02030 1.86095 A44 1.86686 0.00084 -0.00349 -0.01093 -0.01604 1.85082 A45 1.88966 -0.00126 -0.00371 -0.00179 -0.00742 1.88224 A46 1.93660 -0.00093 0.00877 -0.02078 -0.01145 1.92515 A47 1.90281 0.00064 0.00007 0.01015 0.01060 1.91341 A48 1.93178 0.00066 -0.00098 0.00411 0.00350 1.93528 A49 1.89806 0.00033 -0.00019 -0.00401 -0.00365 1.89441 A50 1.90432 0.00058 -0.00404 0.01257 0.00851 1.91283 D1 -1.05965 -0.00057 -0.00470 -0.01329 -0.01797 -1.07762 D2 3.10960 -0.00038 -0.00881 -0.00703 -0.01585 3.09375 D3 0.94042 -0.00053 -0.00967 -0.00655 -0.01582 0.92460 D4 1.06725 -0.00021 -0.00484 -0.01616 -0.02107 1.04619 D5 -1.04668 -0.00002 -0.00895 -0.00990 -0.01895 -1.06563 D6 3.06733 -0.00017 -0.00981 -0.00942 -0.01892 3.04841 D7 3.10116 -0.00034 -0.00695 -0.01502 -0.02204 3.07913 D8 0.98723 -0.00014 -0.01106 -0.00875 -0.01992 0.96731 D9 -1.18195 -0.00030 -0.01192 -0.00828 -0.01989 -1.20184 D10 0.04225 0.00012 0.00200 0.00312 0.00519 0.04743 D11 2.14050 -0.00003 0.00547 -0.00048 0.00496 2.14546 D12 -2.05630 0.00031 0.00454 0.00658 0.01113 -2.04516 D13 -2.06590 0.00034 0.00187 0.01401 0.01598 -2.04992 D14 0.03236 0.00020 0.00534 0.01041 0.01575 0.04810 D15 2.11874 0.00054 0.00441 0.01746 0.02192 2.14066 D16 2.14115 -0.00001 0.00303 0.00504 0.00815 2.14930 D17 -2.04378 -0.00016 0.00650 0.00144 0.00792 -2.03587 D18 0.04261 0.00018 0.00557 0.00850 0.01409 0.05670 D19 3.09759 0.00083 0.00625 0.03439 0.04087 3.13845 D20 0.97940 0.00018 0.01224 0.01747 0.02962 1.00902 D21 -1.06241 0.00119 0.00954 0.03184 0.04223 -1.02017 D22 -1.04877 0.00027 0.00456 0.02067 0.02497 -1.02380 D23 3.11623 -0.00038 0.01056 0.00376 0.01372 3.12996 D24 1.07442 0.00063 0.00785 0.01812 0.02634 1.10076 D25 1.08964 0.00025 -0.00112 0.02410 0.02234 1.11198 D26 -1.02854 -0.00040 0.00488 0.00718 0.01110 -1.01745 D27 -3.07035 0.00061 0.00217 0.02154 0.02371 -3.04664 D28 -1.02838 0.00057 0.01051 0.00181 0.01246 -1.01593 D29 1.96979 0.00149 0.10899 0.04104 0.14862 2.11841 D30 1.00663 0.00073 0.00531 0.00332 0.00898 1.01561 D31 -2.27837 0.00165 0.10378 0.04255 0.14513 -2.13324 D32 3.10281 0.00075 0.00747 0.00853 0.01647 3.11928 D33 -0.18220 0.00166 0.10594 0.04776 0.15263 -0.02957 D34 1.02113 0.00083 -0.00460 0.00859 0.00402 1.02516 D35 -1.09370 0.00034 -0.00972 0.00658 -0.00295 -1.09666 D36 -3.14089 0.00058 -0.00615 0.00823 0.00221 -3.13868 D37 3.13490 0.00036 -0.00394 0.00634 0.00232 3.13722 D38 1.02006 -0.00013 -0.00907 0.00434 -0.00465 1.01541 D39 -1.02713 0.00011 -0.00550 0.00599 0.00051 -1.02662 D40 -0.99287 0.00029 0.00496 0.00018 0.00474 -0.98813 D41 -3.10771 -0.00020 -0.00017 -0.00182 -0.00223 -3.10994 D42 1.12829 0.00004 0.00340 -0.00017 0.00293 1.13122 D43 -1.11361 -0.00026 0.01002 0.00507 0.01503 -1.09858 D44 3.00344 0.00009 -0.00299 0.02348 0.02023 3.02367 D45 0.89641 -0.00045 0.01280 -0.00038 0.01184 0.90824 D46 3.03937 0.00013 0.01470 0.01048 0.02548 3.06485 D47 0.87323 0.00047 0.00169 0.02889 0.03069 0.90391 D48 -1.23381 -0.00006 0.01748 0.00504 0.02229 -1.21152 D49 0.88240 0.00064 0.01520 0.02002 0.03598 0.91838 D50 -1.28374 0.00099 0.00219 0.03843 0.04118 -1.24256 D51 2.89241 0.00045 0.01798 0.01457 0.03279 2.92520 D52 -1.96298 -0.00135 -0.10193 -0.03760 -0.13915 -2.10213 D53 1.01352 -0.00053 -0.00623 -0.00643 -0.01266 1.00086 D54 2.30736 -0.00195 -0.10049 -0.04968 -0.15003 2.15733 D55 -0.99933 -0.00113 -0.00479 -0.01851 -0.02353 -1.02286 D56 0.17936 -0.00138 -0.09907 -0.04337 -0.14207 0.03729 D57 -3.12733 -0.00056 -0.00338 -0.01221 -0.01557 3.14029 D58 0.09672 -0.00002 -0.01349 -0.01503 -0.02853 0.06819 D59 2.25134 -0.00038 -0.00161 -0.03010 -0.03157 2.21977 D60 -1.98804 0.00019 -0.01955 -0.00507 -0.02487 -2.01291 D61 -1.99773 -0.00063 -0.00790 -0.03466 -0.04273 -2.04046 D62 0.15689 -0.00099 0.00398 -0.04973 -0.04576 0.11113 D63 2.20069 -0.00042 -0.01396 -0.02469 -0.03907 2.16163 D64 2.21132 -0.00035 -0.01888 -0.02276 -0.04163 2.16969 D65 -1.91725 -0.00071 -0.00700 -0.03783 -0.04466 -1.96191 D66 0.12656 -0.00014 -0.02494 -0.01279 -0.03797 0.08859 D67 2.25106 -0.00031 0.03541 0.03453 0.06903 2.32009 D68 -1.92154 0.00046 0.03320 0.04519 0.07798 -1.84356 D69 0.16411 0.00068 0.03688 0.04588 0.08251 0.24662 D70 -2.44555 0.00018 -0.00383 -0.00957 -0.01281 -2.45836 D71 -0.37107 -0.00054 0.00395 -0.02381 -0.01974 -0.39081 D72 1.71025 -0.00018 0.00070 -0.01960 -0.01869 1.69155 D73 0.02193 0.00004 -0.00318 0.00389 0.00084 0.02276 D74 -2.97296 -0.00095 -0.09862 -0.03699 -0.13839 -3.11135 D75 2.99449 0.00086 0.09252 0.03550 0.13006 3.12455 D76 -0.00040 -0.00013 -0.00292 -0.00539 -0.00916 -0.00956 D77 -0.40937 -0.00058 -0.03693 -0.06458 -0.10137 -0.51074 D78 1.71385 -0.00117 -0.03507 -0.07363 -0.10882 1.60503 D79 -2.47161 -0.00062 -0.03462 -0.06444 -0.09865 -2.57026 D80 0.49480 0.00065 0.01950 0.05638 0.07602 0.57082 D81 -1.63138 0.00221 0.01166 0.08069 0.09276 -1.53861 D82 2.56007 0.00089 0.01737 0.06525 0.08247 2.64253 Item Value Threshold Converged? Maximum Force 0.004424 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.226112 0.001800 NO RMS Displacement 0.045326 0.001200 NO Predicted change in Energy=-1.648105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866856 3.032629 -0.009901 2 6 0 -0.312964 3.038934 0.106480 3 6 0 -1.182298 5.474940 -0.118188 4 6 0 -2.392717 4.489895 -0.102809 5 1 0 -2.148078 2.455219 -0.894456 6 1 0 -2.283509 2.517566 0.860412 7 1 0 -2.981388 4.638876 -1.010347 8 1 0 -3.031242 4.734122 0.750879 9 6 0 0.275358 3.687086 -1.168493 10 1 0 1.370143 3.699633 -1.095651 11 6 0 -0.293233 5.121753 -1.328841 12 1 0 0.507181 5.862536 -1.451595 13 1 0 -1.522148 6.511200 -0.187690 14 1 0 0.072930 2.022752 0.221725 15 6 0 -0.363230 5.210164 1.131171 16 1 0 -0.190760 5.988537 1.868145 17 6 0 0.072080 3.949369 1.255635 18 1 0 0.647024 3.583222 2.100483 19 8 0 -0.121883 2.991049 -2.351955 20 8 0 -1.064009 5.064497 -2.536849 21 6 0 -0.553509 3.973956 -3.274155 22 1 0 0.288588 4.292629 -3.918065 23 1 0 -1.358909 3.566472 -3.896850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558258 0.000000 3 C 2.538746 2.596217 0.000000 4 C 1.552027 2.544496 1.560661 0.000000 5 H 1.093126 2.170308 3.264053 2.196921 0.000000 6 H 1.093770 2.173312 3.303995 2.197681 1.761190 7 H 2.196156 3.305692 2.175242 1.091950 2.340127 8 H 2.197649 3.267713 2.173174 1.093684 2.946270 9 C 2.521851 1.546537 2.534625 2.983087 2.732331 10 H 3.478781 2.171288 3.259157 3.971066 3.737235 11 C 2.929221 2.529559 1.543003 2.512017 3.277124 12 H 3.965213 3.327606 2.186903 3.480341 4.355527 13 H 3.500127 3.688535 1.092778 2.202446 4.164407 14 H 2.199153 1.093079 3.689003 3.503074 2.523046 15 C 2.881770 2.401407 1.517194 2.481997 3.857275 16 H 3.882493 3.437813 2.278694 3.313488 4.893607 17 C 2.490274 1.515819 2.405872 2.865791 3.432852 18 H 3.328133 2.279008 3.442023 3.862199 4.249076 19 O 2.920938 2.466314 3.504841 3.530139 2.552819 20 O 3.340438 3.413819 2.456090 2.831993 3.268179 21 C 3.642298 3.515795 3.550839 3.702204 3.242249 22 H 4.637595 4.258001 4.242692 4.667385 4.296001 23 H 3.956182 4.171205 4.236949 4.039334 3.297278 6 7 8 9 10 6 H 0.000000 7 H 2.913199 0.000000 8 H 2.341841 1.764504 0.000000 9 C 3.468722 3.396661 3.964073 0.000000 10 H 4.309599 4.452559 4.883855 1.097278 0.000000 11 C 3.941550 2.749688 3.460085 1.551540 2.200823 12 H 4.931749 3.723192 4.317946 2.206008 2.355748 13 H 4.198488 2.512318 2.513223 3.488355 4.134567 14 H 2.491097 4.206063 4.155408 2.178002 2.496032 15 C 3.318262 3.430338 2.736700 2.831257 3.200785 16 H 4.176453 4.230237 3.300028 3.838634 4.057042 17 C 2.784790 3.864422 3.240559 2.446734 2.697384 18 H 3.355804 4.894593 4.083583 3.291675 3.278983 19 O 3.900784 3.562586 4.596766 1.429283 2.075219 20 O 4.417626 2.487510 3.845558 2.358721 3.140860 21 C 4.712601 3.385490 4.787266 2.281036 2.919172 22 H 5.709673 4.389471 5.745888 2.815494 3.080166 23 H 4.958491 3.480573 5.075578 3.182658 3.913078 11 12 13 14 15 11 C 0.000000 12 H 1.097494 0.000000 13 H 2.177847 2.477175 0.000000 14 H 3.484557 4.211000 4.781011 0.000000 15 C 2.462596 2.802479 2.185219 3.343191 0.000000 16 H 3.313991 3.394654 2.504442 4.302056 1.085699 17 C 2.861373 3.343444 3.344806 2.186510 1.339623 18 H 3.874459 4.222806 4.302802 2.508861 2.146420 19 O 2.369815 3.074380 4.363055 2.756697 4.137014 20 O 1.434105 2.069609 2.796674 4.260819 3.737203 21 C 2.273637 2.830817 4.111220 4.052258 4.579445 22 H 2.780295 2.931871 4.702820 4.726173 5.173154 23 H 3.185787 3.838422 4.738770 4.625570 5.382760 16 17 18 19 20 16 H 0.000000 17 C 2.145334 0.000000 18 H 2.557617 1.085539 0.000000 19 O 5.176768 3.737740 4.556983 0.000000 20 O 4.584800 4.113045 5.160103 2.284946 0.000000 21 C 5.534742 4.572850 5.520932 1.415225 1.411917 22 H 6.048645 5.189592 6.070804 2.077330 2.081599 23 H 6.361301 5.361198 6.323928 2.061080 2.044664 21 22 23 21 C 0.000000 22 H 1.106933 0.000000 23 H 1.096569 1.800556 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794122 -0.644788 1.481763 2 6 0 0.780528 -1.301776 0.068841 3 6 0 0.843304 1.282687 -0.169797 4 6 0 0.873349 0.898960 1.342656 5 1 0 -0.111018 -0.946285 2.015379 6 1 0 1.647728 -1.034623 2.043652 7 1 0 0.034639 1.383231 1.847039 8 1 0 1.795435 1.288052 1.783688 9 6 0 -0.477441 -0.817354 -0.689200 10 1 0 -0.495396 -1.271878 -1.687751 11 6 0 -0.463573 0.731611 -0.777454 12 1 0 -0.587372 1.078836 -1.811186 13 1 0 0.893386 2.366593 -0.299422 14 1 0 0.773768 -2.392071 0.146524 15 6 0 1.991963 0.558604 -0.846675 16 1 0 2.777273 1.103576 -1.361490 17 6 0 1.968816 -0.773853 -0.710247 18 1 0 2.727431 -1.440923 -1.107630 19 8 0 -1.679997 -1.143025 0.011263 20 8 0 -1.603405 1.140545 -0.009200 21 6 0 -2.473365 0.028875 0.020245 22 1 0 -3.154925 0.037983 -0.851933 23 1 0 -3.059950 0.069554 0.945839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0467095 1.1582922 1.0543306 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.3062951806 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.64D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.014375 0.000264 -0.002682 Ang= -1.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.604310886 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217207 -0.000862975 0.000288157 2 6 -0.001796812 0.000989128 -0.000000639 3 6 -0.001594940 -0.002330325 0.000738478 4 6 0.001475152 0.001654373 0.000154906 5 1 0.000212253 0.000338864 -0.000256739 6 1 -0.000172300 0.000142860 0.000045603 7 1 0.000032593 -0.000306033 -0.000114864 8 1 0.000059284 -0.000009471 0.000119807 9 6 0.002729113 -0.003311381 0.002524030 10 1 0.000005233 0.000017143 -0.000964518 11 6 -0.001646903 0.003538843 -0.002856972 12 1 0.000704319 -0.000187483 0.001337566 13 1 -0.000338693 0.000251166 0.000230216 14 1 0.000039532 -0.000155730 0.000315153 15 6 0.000137084 -0.000180143 -0.000637555 16 1 0.000154954 -0.000133902 0.000419665 17 6 0.000096050 0.000276643 -0.001508694 18 1 0.000005181 0.000441144 0.000560970 19 8 -0.003508708 0.003270271 -0.000383424 20 8 0.001897257 -0.003746590 0.000922981 21 6 -0.000992426 0.000420331 -0.003101858 22 1 -0.000228537 0.000291253 0.001421978 23 1 0.001514108 -0.000407989 0.000745752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003746590 RMS 0.001389980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920452 RMS 0.000533799 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.85D-03 DEPred=-1.65D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-01 DXNew= 4.2233D+00 1.5713D+00 Trust test= 1.13D+00 RLast= 5.24D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00657 0.00877 0.01162 0.01750 0.01910 Eigenvalues --- 0.02152 0.02617 0.03240 0.03631 0.03966 Eigenvalues --- 0.04548 0.04933 0.05017 0.05285 0.05429 Eigenvalues --- 0.05456 0.05687 0.06057 0.06727 0.06917 Eigenvalues --- 0.07938 0.08029 0.08073 0.08139 0.08799 Eigenvalues --- 0.09015 0.09119 0.09737 0.09990 0.11150 Eigenvalues --- 0.11695 0.12140 0.12327 0.15953 0.15975 Eigenvalues --- 0.16375 0.19366 0.23616 0.26029 0.26301 Eigenvalues --- 0.26892 0.28074 0.30546 0.30678 0.31357 Eigenvalues --- 0.31464 0.31557 0.31580 0.31582 0.31582 Eigenvalues --- 0.31583 0.31593 0.31631 0.31684 0.31768 Eigenvalues --- 0.33745 0.34174 0.34740 0.37187 0.37271 Eigenvalues --- 0.40139 0.40472 0.50602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.23729486D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.22178 -0.22178 Iteration 1 RMS(Cart)= 0.02592292 RMS(Int)= 0.00065960 Iteration 2 RMS(Cart)= 0.00079569 RMS(Int)= 0.00025968 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00025968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94468 -0.00134 -0.00161 -0.00389 -0.00555 2.93913 R2 2.93291 0.00008 0.00015 -0.00105 -0.00103 2.93187 R3 2.06571 -0.00003 -0.00057 -0.00017 -0.00075 2.06496 R4 2.06693 0.00003 -0.00006 0.00004 -0.00003 2.06690 R5 2.92253 -0.00038 0.00180 -0.00033 0.00139 2.92392 R6 2.06562 0.00019 0.00012 0.00051 0.00063 2.06625 R7 2.86448 -0.00035 0.00023 -0.00066 -0.00028 2.86420 R8 2.94922 -0.00192 -0.00124 -0.00540 -0.00667 2.94255 R9 2.91585 0.00042 -0.00016 0.00351 0.00329 2.91914 R10 2.06505 0.00033 0.00063 0.00072 0.00135 2.06640 R11 2.86708 -0.00034 -0.00022 -0.00138 -0.00146 2.86562 R12 2.06349 0.00004 -0.00040 0.00010 -0.00030 2.06319 R13 2.06676 0.00006 -0.00004 0.00014 0.00010 2.06686 R14 2.07355 -0.00006 0.00016 -0.00020 -0.00003 2.07352 R15 2.93199 0.00104 0.00530 0.00465 0.00965 2.94164 R16 2.70095 0.00025 0.00054 0.00007 0.00047 2.70142 R17 2.07396 0.00024 -0.00063 0.00123 0.00060 2.07457 R18 2.71007 -0.00050 -0.00090 -0.00149 -0.00229 2.70777 R19 2.05167 0.00021 -0.00017 0.00050 0.00033 2.05200 R20 2.53152 -0.00056 0.00036 -0.00156 -0.00086 2.53066 R21 2.05137 0.00029 -0.00028 0.00097 0.00069 2.05206 R22 2.67439 -0.00141 0.00320 -0.00803 -0.00486 2.66953 R23 2.66814 -0.00150 0.00237 -0.00768 -0.00516 2.66298 R24 2.09180 -0.00092 -0.00004 -0.00202 -0.00206 2.08974 R25 2.07221 -0.00138 -0.00035 -0.00407 -0.00442 2.06779 A1 1.91617 0.00001 -0.00058 -0.00002 -0.00064 1.91553 A2 1.89559 -0.00006 -0.00201 -0.00227 -0.00427 1.89132 A3 1.89900 0.00014 0.00041 0.00320 0.00362 1.90262 A4 1.93945 -0.00003 0.00077 -0.00273 -0.00202 1.93743 A5 1.93983 -0.00019 0.00081 -0.00047 0.00041 1.94024 A6 1.87249 0.00015 0.00056 0.00240 0.00296 1.87544 A7 1.89597 0.00043 -0.00238 -0.00079 -0.00319 1.89278 A8 1.93495 -0.00018 -0.00281 -0.00065 -0.00350 1.93144 A9 1.88847 0.00001 0.00485 0.00290 0.00783 1.89629 A10 1.92009 -0.00005 0.00231 0.00198 0.00434 1.92443 A11 1.85109 -0.00040 -0.00073 -0.00327 -0.00405 1.84704 A12 1.97009 0.00021 -0.00121 -0.00029 -0.00148 1.96861 A13 1.88614 0.00041 0.00123 0.00548 0.00679 1.89293 A14 1.93687 -0.00019 -0.00272 -0.00167 -0.00448 1.93239 A15 1.87595 0.00007 0.00462 0.00080 0.00551 1.88146 A16 1.92447 0.00001 0.00040 0.00280 0.00324 1.92771 A17 1.87035 -0.00038 -0.00265 -0.00669 -0.00951 1.86084 A18 1.96683 0.00009 -0.00069 -0.00064 -0.00130 1.96553 A19 1.90757 0.00023 0.00001 0.00218 0.00216 1.90973 A20 1.93962 -0.00017 0.00172 -0.00263 -0.00095 1.93867 A21 1.93988 -0.00015 0.00028 -0.00107 -0.00074 1.93914 A22 1.90055 0.00002 -0.00092 0.00154 0.00063 1.90119 A23 1.89606 -0.00004 -0.00120 -0.00063 -0.00183 1.89423 A24 1.87919 0.00012 0.00004 0.00065 0.00068 1.87986 A25 1.90669 0.00002 0.00252 0.00451 0.00702 1.91371 A26 1.91062 -0.00008 -0.00141 0.00073 -0.00071 1.90991 A27 1.95281 0.00095 -0.00139 0.00392 0.00288 1.95569 A28 1.94113 0.00032 0.00145 -0.00039 0.00109 1.94221 A29 1.91541 0.00010 -0.00042 -0.00003 -0.00039 1.91502 A30 1.83680 -0.00134 -0.00086 -0.00916 -0.01052 1.82627 A31 1.91955 -0.00044 -0.00128 -0.00159 -0.00302 1.91653 A32 1.93209 -0.00029 0.00043 -0.00413 -0.00376 1.92833 A33 1.93946 0.00092 -0.00022 0.00682 0.00695 1.94641 A34 1.94811 0.00024 -0.00044 -0.00588 -0.00627 1.94184 A35 1.82048 -0.00085 0.00015 -0.00245 -0.00262 1.81786 A36 1.90150 0.00043 0.00136 0.00760 0.00898 1.91048 A37 2.11719 0.00040 0.00075 0.00303 0.00284 2.12003 A38 2.00004 0.00003 -0.00127 0.00002 -0.00140 1.99864 A39 2.16525 -0.00044 0.00318 -0.00301 -0.00078 2.16447 A40 1.99578 0.00016 0.00024 0.00165 0.00171 1.99749 A41 2.11995 0.00057 -0.00041 0.00372 0.00234 2.12229 A42 2.16743 -0.00073 0.00230 -0.00544 -0.00410 2.16333 A43 1.86095 0.00173 -0.00450 -0.00104 -0.00717 1.85378 A44 1.85082 0.00173 -0.00356 -0.00179 -0.00622 1.84461 A45 1.88224 -0.00152 -0.00165 -0.01042 -0.01306 1.86917 A46 1.92515 0.00036 -0.00254 0.00436 0.00199 1.92713 A47 1.91341 -0.00052 0.00235 -0.00750 -0.00485 1.90856 A48 1.93528 -0.00011 0.00078 -0.00077 0.00023 1.93551 A49 1.89441 0.00131 -0.00081 0.00778 0.00716 1.90157 A50 1.91283 0.00046 0.00189 0.00625 0.00811 1.92094 D1 -1.07762 0.00001 -0.00399 0.00028 -0.00357 -1.08120 D2 3.09375 -0.00009 -0.00352 -0.00126 -0.00471 3.08904 D3 0.92460 -0.00024 -0.00351 -0.00246 -0.00591 0.91869 D4 1.04619 -0.00006 -0.00467 -0.00452 -0.00912 1.03707 D5 -1.06563 -0.00016 -0.00420 -0.00606 -0.01026 -1.07589 D6 3.04841 -0.00031 -0.00420 -0.00726 -0.01146 3.03695 D7 3.07913 0.00016 -0.00489 -0.00116 -0.00598 3.07315 D8 0.96731 0.00006 -0.00442 -0.00271 -0.00712 0.96020 D9 -1.20184 -0.00009 -0.00441 -0.00390 -0.00832 -1.21015 D10 0.04743 -0.00001 0.00115 -0.00245 -0.00131 0.04613 D11 2.14546 0.00006 0.00110 -0.00077 0.00029 2.14575 D12 -2.04516 -0.00001 0.00247 -0.00241 0.00002 -2.04514 D13 -2.04992 0.00008 0.00354 0.00214 0.00572 -2.04420 D14 0.04810 0.00015 0.00349 0.00383 0.00732 0.05542 D15 2.14066 0.00008 0.00486 0.00218 0.00705 2.14772 D16 2.14930 0.00004 0.00181 0.00123 0.00307 2.15236 D17 -2.03587 0.00011 0.00176 0.00292 0.00467 -2.03120 D18 0.05670 0.00004 0.00312 0.00127 0.00440 0.06109 D19 3.13845 0.00008 0.00906 0.01265 0.02172 -3.12301 D20 1.00902 -0.00028 0.00657 0.00982 0.01634 1.02537 D21 -1.02017 0.00085 0.00937 0.01830 0.02802 -0.99215 D22 -1.02380 0.00010 0.00554 0.01259 0.01806 -1.00574 D23 3.12996 -0.00026 0.00304 0.00975 0.01268 -3.14054 D24 1.10076 0.00087 0.00584 0.01823 0.02436 1.12512 D25 1.11198 0.00007 0.00495 0.01136 0.01626 1.12825 D26 -1.01745 -0.00029 0.00246 0.00852 0.01089 -1.00656 D27 -3.04664 0.00084 0.00526 0.01701 0.02257 -3.02408 D28 -1.01593 0.00033 0.00276 0.00893 0.01173 -1.00420 D29 2.11841 -0.00007 0.03296 -0.00132 0.03161 2.15002 D30 1.01561 0.00062 0.00199 0.00776 0.00974 1.02535 D31 -2.13324 0.00023 0.03219 -0.00250 0.02962 -2.10362 D32 3.11928 0.00042 0.00365 0.00787 0.01156 3.13084 D33 -0.02957 0.00002 0.03385 -0.00239 0.03144 0.00187 D34 1.02516 -0.00002 0.00089 -0.00149 -0.00069 1.02446 D35 -1.09666 0.00004 -0.00065 -0.00057 -0.00127 -1.09792 D36 -3.13868 -0.00009 0.00049 -0.00185 -0.00140 -3.14009 D37 3.13722 0.00014 0.00052 0.00447 0.00492 -3.14104 D38 1.01541 0.00020 -0.00103 0.00539 0.00435 1.01976 D39 -1.02662 0.00007 0.00011 0.00411 0.00421 -1.02241 D40 -0.98813 0.00018 0.00105 0.00315 0.00414 -0.98399 D41 -3.10994 0.00024 -0.00050 0.00407 0.00357 -3.10637 D42 1.13122 0.00011 0.00065 0.00279 0.00343 1.13465 D43 -1.09858 0.00022 0.00333 0.01417 0.01755 -1.08103 D44 3.02367 0.00043 0.00449 0.02562 0.03014 3.05381 D45 0.90824 -0.00054 0.00263 0.01419 0.01658 0.92482 D46 3.06485 0.00019 0.00565 0.01105 0.01675 3.08160 D47 0.90391 0.00039 0.00681 0.02250 0.02934 0.93326 D48 -1.21152 -0.00058 0.00494 0.01108 0.01578 -1.19573 D49 0.91838 0.00032 0.00798 0.01442 0.02246 0.94083 D50 -1.24256 0.00052 0.00913 0.02587 0.03505 -1.20751 D51 2.92520 -0.00045 0.00727 0.01444 0.02149 2.94669 D52 -2.10213 0.00013 -0.03086 0.00156 -0.02925 -2.13139 D53 1.00086 -0.00015 -0.00281 0.00255 -0.00024 1.00062 D54 2.15733 -0.00020 -0.03327 -0.00184 -0.03507 2.12226 D55 -1.02286 -0.00047 -0.00522 -0.00085 -0.00606 -1.02892 D56 0.03729 0.00000 -0.03151 -0.00040 -0.03189 0.00540 D57 3.14029 -0.00028 -0.00345 0.00059 -0.00288 3.13741 D58 0.06819 -0.00001 -0.00633 -0.01621 -0.02252 0.04567 D59 2.21977 -0.00053 -0.00700 -0.02672 -0.03373 2.18604 D60 -2.01291 -0.00040 -0.00552 -0.02205 -0.02771 -2.04063 D61 -2.04046 -0.00019 -0.00948 -0.02207 -0.03154 -2.07199 D62 0.11113 -0.00071 -0.01015 -0.03259 -0.04275 0.06838 D63 2.16163 -0.00058 -0.00866 -0.02792 -0.03673 2.12489 D64 2.16969 0.00031 -0.00923 -0.01641 -0.02544 2.14425 D65 -1.96191 -0.00021 -0.00990 -0.02692 -0.03665 -1.99856 D66 0.08859 -0.00007 -0.00842 -0.02225 -0.03063 0.05795 D67 2.32009 0.00001 0.01531 0.04048 0.05541 2.37549 D68 -1.84356 0.00073 0.01729 0.04878 0.06598 -1.77758 D69 0.24662 0.00041 0.01830 0.04309 0.06112 0.30774 D70 -2.45836 0.00003 -0.00284 -0.00750 -0.00998 -2.46834 D71 -0.39081 -0.00052 -0.00438 -0.00739 -0.01160 -0.40241 D72 1.69155 -0.00049 -0.00415 -0.01186 -0.01597 1.67558 D73 0.02276 -0.00006 0.00019 -0.00862 -0.00844 0.01432 D74 -3.11135 0.00035 -0.03069 0.00191 -0.02889 -3.14023 D75 3.12455 -0.00032 0.02884 -0.00745 0.02150 -3.13713 D76 -0.00956 0.00008 -0.00203 0.00309 0.00106 -0.00850 D77 -0.51074 -0.00032 -0.02248 -0.05000 -0.07250 -0.58323 D78 1.60503 -0.00119 -0.02413 -0.05487 -0.07917 1.52586 D79 -2.57026 -0.00073 -0.02188 -0.04917 -0.07097 -2.64123 D80 0.57082 0.00041 0.01686 0.03456 0.05129 0.62211 D81 -1.53861 0.00100 0.02057 0.03631 0.05696 -1.48165 D82 2.64253 -0.00034 0.01829 0.02410 0.04214 2.68467 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.115688 0.001800 NO RMS Displacement 0.025962 0.001200 NO Predicted change in Energy=-3.131508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873307 3.025825 0.006110 2 6 0 -0.321727 3.035684 0.113454 3 6 0 -1.197088 5.468193 -0.119485 4 6 0 -2.401279 4.481343 -0.092908 5 1 0 -2.153644 2.446517 -0.876995 6 1 0 -2.287641 2.513946 0.879384 7 1 0 -2.995225 4.622854 -0.998011 8 1 0 -3.035191 4.729429 0.763169 9 6 0 0.254066 3.673089 -1.173489 10 1 0 1.350330 3.672679 -1.126772 11 6 0 -0.304186 5.117704 -1.330318 12 1 0 0.507864 5.849241 -1.433382 13 1 0 -1.545840 6.502274 -0.188585 14 1 0 0.062912 2.019718 0.237609 15 6 0 -0.363330 5.215666 1.121731 16 1 0 -0.163646 6.004586 1.840655 17 6 0 0.079837 3.958178 1.247033 18 1 0 0.687910 3.609278 2.076313 19 8 0 -0.178845 2.988642 -2.351488 20 8 0 -1.061536 5.070687 -2.545798 21 6 0 -0.534464 3.990616 -3.281634 22 1 0 0.349808 4.305729 -3.866149 23 1 0 -1.309205 3.605156 -3.951359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555320 0.000000 3 C 2.537362 2.595693 0.000000 4 C 1.551480 2.541073 1.557131 0.000000 5 H 1.092731 2.164261 3.258734 2.194682 0.000000 6 H 1.093756 2.173403 3.303729 2.197480 1.762773 7 H 2.194871 3.301827 2.172488 1.091792 2.336524 8 H 2.196674 3.264014 2.168749 1.093737 2.946005 9 C 2.517166 1.547270 2.537552 2.978554 2.718356 10 H 3.477597 2.177085 3.275338 3.974592 3.720712 11 C 2.936688 2.533692 1.544744 2.516731 3.280432 12 H 3.964062 3.316177 2.185952 3.482977 4.355654 13 H 3.497261 3.688757 1.093492 2.196609 4.158425 14 H 2.194263 1.093411 3.688780 3.498724 2.517463 15 C 2.884448 2.402223 1.516423 2.483508 3.855945 16 H 3.893778 3.438400 2.279882 3.326550 4.899547 17 C 2.494783 1.515669 2.403759 2.867940 3.432936 18 H 3.344547 2.280612 3.439522 3.874159 4.260102 19 O 2.903593 2.469528 3.488098 3.502648 2.523462 20 O 3.369372 3.429312 2.462394 2.856380 3.296039 21 C 3.678666 3.533239 3.552674 3.727437 3.284552 22 H 4.644867 4.230983 4.216836 4.672971 4.319605 23 H 4.039232 4.221625 4.262246 4.104628 3.392232 6 7 8 9 10 6 H 0.000000 7 H 2.910804 0.000000 8 H 2.341090 1.764854 0.000000 9 C 3.466724 3.389800 3.960519 0.000000 10 H 4.313023 4.450086 4.890950 1.097259 0.000000 11 C 3.949232 2.756265 3.462923 1.556647 2.206117 12 H 4.928279 3.737005 4.316486 2.206262 2.353971 13 H 4.194948 2.507610 2.503394 3.494851 4.156273 14 H 2.486209 4.201818 4.149336 2.182057 2.500252 15 C 3.325807 3.430977 2.739312 2.833506 3.220747 16 H 4.197614 4.240878 3.321561 3.833460 4.066391 17 C 2.797485 3.864974 3.245358 2.443472 2.707511 18 H 3.389144 4.903498 4.103726 3.279253 3.271479 19 O 3.887273 3.526265 4.570573 1.429532 2.075142 20 O 4.446587 2.517013 3.867950 2.359517 3.128124 21 C 4.750607 3.416140 4.812475 2.273077 2.880445 22 H 5.717229 4.417695 5.750506 2.767638 2.984289 23 H 5.048184 3.549738 5.144880 3.188259 3.880203 11 12 13 14 15 11 C 0.000000 12 H 1.097813 0.000000 13 H 2.182268 2.488709 0.000000 14 H 3.491514 4.201837 4.781530 0.000000 15 C 2.454718 2.772905 2.184174 3.343267 0.000000 16 H 3.295661 3.345800 2.505188 4.301192 1.085873 17 C 2.852142 3.308165 3.343090 2.185601 1.339169 18 H 3.855481 4.167470 4.299864 2.509613 2.144019 19 O 2.364614 3.081803 4.346542 2.775010 4.130002 20 O 1.432893 2.075243 2.800080 4.280204 3.736212 21 C 2.265168 2.820810 4.110750 4.077544 4.573802 22 H 2.741796 2.885440 4.684311 4.706270 5.120107 23 H 3.188686 3.831170 4.754762 4.684417 5.405984 16 17 18 19 20 16 H 0.000000 17 C 2.144634 0.000000 18 H 2.553073 1.085905 0.000000 19 O 5.164320 3.735809 4.554325 0.000000 20 O 4.573767 4.114120 5.153658 2.269760 0.000000 21 C 5.516468 4.570257 5.508830 1.412653 1.409189 22 H 5.976400 5.132086 5.992679 2.075666 2.078552 23 H 6.373146 5.392341 6.349906 2.053628 2.045659 21 22 23 21 C 0.000000 22 H 1.105844 0.000000 23 H 1.094228 1.802883 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817091 -0.689542 1.462430 2 6 0 0.794389 -1.302283 0.033075 3 6 0 0.836364 1.288122 -0.127124 4 6 0 0.882642 0.857711 1.368624 5 1 0 -0.084003 -1.012186 1.989679 6 1 0 1.677006 -1.088948 2.007703 7 1 0 0.045236 1.318878 1.895962 8 1 0 1.806344 1.240363 1.812033 9 6 0 -0.479558 -0.806768 -0.691887 10 1 0 -0.525129 -1.243265 -1.697557 11 6 0 -0.469775 0.748723 -0.751053 12 1 0 -0.580108 1.108536 -1.782341 13 1 0 0.881965 2.376881 -0.217950 14 1 0 0.801941 -2.394601 0.081367 15 6 0 1.978325 0.594753 -0.844551 16 1 0 2.740362 1.158340 -1.374446 17 6 0 1.962261 -0.741214 -0.753390 18 1 0 2.706141 -1.389035 -1.207437 19 8 0 -1.669352 -1.133343 0.030125 20 8 0 -1.617201 1.135766 0.014971 21 6 0 -2.480904 0.022443 -0.003481 22 1 0 -3.109634 0.026021 -0.913193 23 1 0 -3.112704 0.047972 0.889554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0474052 1.1561159 1.0546167 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.4288202249 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.64D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.012740 -0.002411 -0.002040 Ang= -1.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.604707246 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000487183 -0.000540490 0.000259280 2 6 -0.000460143 0.000275709 -0.000706560 3 6 -0.001013105 -0.000761957 0.000008115 4 6 0.000961838 0.000987512 0.000173234 5 1 -0.000108252 0.000120014 -0.000117190 6 1 -0.000026183 0.000110991 0.000089574 7 1 -0.000136986 -0.000185115 -0.000307335 8 1 -0.000145214 -0.000030106 -0.000027895 9 6 0.001158817 -0.002108205 0.001460139 10 1 0.000083377 0.000102004 -0.000455082 11 6 -0.001336404 0.002165460 -0.000841898 12 1 0.000044586 0.000076251 0.000499514 13 1 0.000207386 0.000040507 -0.000069967 14 1 0.000366599 0.000094593 0.000063143 15 6 0.000785640 0.000089003 -0.000835967 16 1 -0.000359701 -0.000279539 0.000532338 17 6 0.000658221 0.000262194 -0.000761324 18 1 -0.000635261 -0.000014624 0.000561479 19 8 -0.001199020 0.000305393 -0.000019201 20 8 0.001011791 -0.000262837 0.000927128 21 6 -0.001005014 -0.000659558 -0.000711250 22 1 0.000030958 0.000388856 0.000428545 23 1 0.000628887 -0.000176056 -0.000148819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002165460 RMS 0.000667776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001386762 RMS 0.000244051 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 Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.96D-04 DEPred=-3.13D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 4.2233D+00 7.5888D-01 Trust test= 1.27D+00 RLast= 2.53D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00533 0.00918 0.01208 0.01648 0.01909 Eigenvalues --- 0.02153 0.02600 0.03265 0.03641 0.03968 Eigenvalues --- 0.04524 0.04908 0.05003 0.05275 0.05437 Eigenvalues --- 0.05475 0.05691 0.06088 0.06716 0.06967 Eigenvalues --- 0.07949 0.08030 0.08084 0.08142 0.08704 Eigenvalues --- 0.08943 0.09227 0.09797 0.10117 0.11116 Eigenvalues --- 0.11607 0.12081 0.12304 0.15798 0.16010 Eigenvalues --- 0.16368 0.19384 0.23436 0.26004 0.26460 Eigenvalues --- 0.26582 0.28016 0.30540 0.30720 0.31322 Eigenvalues --- 0.31465 0.31552 0.31581 0.31581 0.31582 Eigenvalues --- 0.31583 0.31608 0.31651 0.31673 0.31754 Eigenvalues --- 0.33407 0.34130 0.34785 0.37165 0.37344 Eigenvalues --- 0.39947 0.40334 0.50601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.30535347D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39352 -0.49189 0.09837 Iteration 1 RMS(Cart)= 0.01194991 RMS(Int)= 0.00017632 Iteration 2 RMS(Cart)= 0.00021179 RMS(Int)= 0.00007567 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93913 -0.00035 -0.00147 -0.00077 -0.00223 2.93690 R2 2.93187 0.00026 -0.00047 0.00278 0.00233 2.93420 R3 2.06496 0.00006 -0.00004 -0.00004 -0.00008 2.06488 R4 2.06690 0.00003 0.00002 -0.00005 -0.00004 2.06686 R5 2.92392 -0.00088 -0.00025 -0.00272 -0.00297 2.92095 R6 2.06625 0.00005 0.00020 0.00017 0.00036 2.06661 R7 2.86420 -0.00004 -0.00021 -0.00010 -0.00033 2.86387 R8 2.94255 -0.00086 -0.00208 -0.00228 -0.00435 2.93820 R9 2.91914 -0.00061 0.00137 -0.00327 -0.00190 2.91725 R10 2.06640 -0.00002 0.00025 0.00001 0.00027 2.06667 R11 2.86562 0.00001 -0.00048 0.00011 -0.00039 2.86523 R12 2.06319 0.00031 0.00006 0.00100 0.00106 2.06425 R13 2.06686 0.00006 0.00006 0.00005 0.00011 2.06697 R14 2.07352 0.00006 -0.00009 0.00017 0.00009 2.07361 R15 2.94164 0.00139 0.00145 0.01064 0.01205 2.95369 R16 2.70142 0.00031 -0.00006 0.00133 0.00125 2.70268 R17 2.07457 0.00004 0.00052 -0.00047 0.00005 2.07462 R18 2.70777 -0.00075 -0.00050 -0.00514 -0.00565 2.70213 R19 2.05200 0.00008 0.00021 0.00014 0.00034 2.05234 R20 2.53066 -0.00007 -0.00050 0.00037 -0.00017 2.53050 R21 2.05206 0.00008 0.00039 -0.00001 0.00039 2.05245 R22 2.66953 -0.00004 -0.00333 0.00273 -0.00056 2.66896 R23 2.66298 0.00024 -0.00308 0.00330 0.00027 2.66325 R24 2.08974 -0.00009 -0.00079 0.00009 -0.00070 2.08904 R25 2.06779 -0.00029 -0.00159 -0.00022 -0.00181 2.06598 A1 1.91553 0.00003 0.00001 0.00000 0.00001 1.91554 A2 1.89132 0.00005 -0.00079 0.00040 -0.00040 1.89092 A3 1.90262 0.00005 0.00124 0.00063 0.00188 1.90450 A4 1.93743 -0.00009 -0.00114 -0.00191 -0.00305 1.93438 A5 1.94024 -0.00010 -0.00020 -0.00003 -0.00024 1.94001 A6 1.87544 0.00007 0.00092 0.00098 0.00189 1.87734 A7 1.89278 0.00004 -0.00020 -0.00180 -0.00200 1.89078 A8 1.93144 0.00011 -0.00013 0.00170 0.00156 1.93300 A9 1.89629 -0.00018 0.00093 -0.00202 -0.00111 1.89518 A10 1.92443 -0.00006 0.00068 -0.00004 0.00068 1.92512 A11 1.84704 0.00005 -0.00127 0.00317 0.00185 1.84889 A12 1.96861 0.00004 -0.00004 -0.00105 -0.00107 1.96754 A13 1.89293 0.00002 0.00213 -0.00042 0.00171 1.89464 A14 1.93239 0.00005 -0.00056 0.00192 0.00135 1.93374 A15 1.88146 -0.00006 0.00012 0.00078 0.00088 1.88234 A16 1.92771 -0.00005 0.00110 -0.00194 -0.00082 1.92689 A17 1.86084 -0.00007 -0.00257 -0.00070 -0.00330 1.85754 A18 1.96553 0.00011 -0.00020 0.00029 0.00011 1.96564 A19 1.90973 0.00016 0.00085 0.00117 0.00202 1.91175 A20 1.93867 -0.00014 -0.00114 -0.00139 -0.00255 1.93612 A21 1.93914 -0.00010 -0.00041 -0.00066 -0.00105 1.93809 A22 1.90119 0.00008 0.00066 0.00065 0.00133 1.90251 A23 1.89423 -0.00002 -0.00019 0.00079 0.00060 1.89482 A24 1.87986 0.00003 0.00025 -0.00052 -0.00027 1.87959 A25 1.91371 0.00017 0.00164 0.00480 0.00643 1.92014 A26 1.90991 -0.00009 0.00035 -0.00031 0.00002 1.90992 A27 1.95569 0.00010 0.00175 -0.00392 -0.00207 1.95362 A28 1.94221 -0.00003 -0.00021 -0.00059 -0.00080 1.94141 A29 1.91502 0.00008 0.00003 0.00134 0.00134 1.91636 A30 1.82627 -0.00025 -0.00376 -0.00170 -0.00555 1.82072 A31 1.91653 -0.00008 -0.00062 -0.00095 -0.00158 1.91495 A32 1.92833 -0.00007 -0.00167 -0.00109 -0.00279 1.92554 A33 1.94641 0.00015 0.00283 -0.00079 0.00208 1.94848 A34 1.94184 0.00006 -0.00228 0.00085 -0.00144 1.94039 A35 1.81786 -0.00024 -0.00110 0.00061 -0.00054 1.81733 A36 1.91048 0.00017 0.00293 0.00148 0.00445 1.91493 A37 2.12003 0.00024 0.00078 0.00173 0.00293 2.12296 A38 1.99864 0.00009 0.00001 0.00088 0.00091 1.99955 A39 2.16447 -0.00034 -0.00172 -0.00271 -0.00401 2.16047 A40 1.99749 0.00009 0.00057 0.00070 0.00129 1.99878 A41 2.12229 0.00020 0.00110 0.00156 0.00309 2.12538 A42 2.16333 -0.00028 -0.00263 -0.00211 -0.00433 2.15901 A43 1.85378 0.00013 -0.00083 -0.00490 -0.00597 1.84781 A44 1.84461 0.00053 -0.00087 -0.00081 -0.00175 1.84286 A45 1.86917 -0.00012 -0.00441 0.00046 -0.00403 1.86515 A46 1.92713 0.00008 0.00191 -0.00300 -0.00113 1.92600 A47 1.90856 -0.00009 -0.00295 0.00357 0.00067 1.90923 A48 1.93551 -0.00050 -0.00025 -0.00553 -0.00575 1.92976 A49 1.90157 0.00063 0.00318 0.00456 0.00771 1.90928 A50 1.92094 0.00001 0.00235 0.00015 0.00251 1.92344 D1 -1.08120 -0.00001 0.00036 0.00262 0.00301 -1.07818 D2 3.08904 -0.00003 -0.00029 0.00277 0.00249 3.09153 D3 0.91869 -0.00003 -0.00077 0.00435 0.00356 0.92225 D4 1.03707 -0.00008 -0.00152 0.00053 -0.00096 1.03610 D5 -1.07589 -0.00010 -0.00217 0.00068 -0.00148 -1.07737 D6 3.03695 -0.00010 -0.00265 0.00227 -0.00041 3.03654 D7 3.07315 0.00005 -0.00019 0.00226 0.00209 3.07524 D8 0.96020 0.00003 -0.00084 0.00241 0.00157 0.96177 D9 -1.21015 0.00003 -0.00132 0.00399 0.00265 -1.20751 D10 0.04613 -0.00007 -0.00102 -0.00677 -0.00781 0.03832 D11 2.14575 0.00004 -0.00037 -0.00607 -0.00646 2.13929 D12 -2.04514 -0.00008 -0.00109 -0.00809 -0.00919 -2.05433 D13 -2.04420 -0.00009 0.00068 -0.00606 -0.00539 -2.04959 D14 0.05542 0.00002 0.00133 -0.00536 -0.00404 0.05138 D15 2.14772 -0.00010 0.00062 -0.00739 -0.00677 2.14094 D16 2.15236 -0.00005 0.00041 -0.00600 -0.00560 2.14677 D17 -2.03120 0.00006 0.00106 -0.00530 -0.00425 -2.03545 D18 0.06109 -0.00006 0.00034 -0.00732 -0.00698 0.05411 D19 -3.12301 -0.00007 0.00453 0.00860 0.01311 -3.10991 D20 1.02537 -0.00009 0.00352 0.00645 0.00994 1.03531 D21 -0.99215 0.00022 0.00687 0.01102 0.01794 -0.97422 D22 -1.00574 0.00005 0.00465 0.00953 0.01418 -0.99156 D23 -3.14054 0.00004 0.00364 0.00738 0.01101 -3.12954 D24 1.12512 0.00035 0.00700 0.01195 0.01901 1.14413 D25 1.12825 0.00010 0.00420 0.01019 0.01442 1.14266 D26 -1.00656 0.00008 0.00319 0.00803 0.01124 -0.99531 D27 -3.02408 0.00039 0.00655 0.01261 0.01925 -3.00483 D28 -1.00420 0.00008 0.00339 -0.00032 0.00308 -1.00112 D29 2.15002 -0.00028 -0.00218 -0.01393 -0.01611 2.13391 D30 1.02535 0.00006 0.00295 -0.00175 0.00117 1.02652 D31 -2.10362 -0.00030 -0.00262 -0.01536 -0.01801 -2.12163 D32 3.13084 0.00004 0.00293 -0.00032 0.00261 3.13345 D33 0.00187 -0.00032 -0.00264 -0.01393 -0.01657 -0.01471 D34 1.02446 0.00005 -0.00067 0.00538 0.00465 1.02911 D35 -1.09792 0.00008 -0.00021 0.00595 0.00570 -1.09222 D36 -3.14009 0.00001 -0.00077 0.00577 0.00496 -3.13513 D37 -3.14104 0.00003 0.00171 0.00390 0.00558 -3.13546 D38 1.01976 0.00006 0.00217 0.00448 0.00664 1.02640 D39 -1.02241 -0.00001 0.00161 0.00430 0.00589 -1.01651 D40 -0.98399 0.00015 0.00116 0.00600 0.00718 -0.97681 D41 -3.10637 0.00018 0.00163 0.00658 0.00823 -3.09814 D42 1.13465 0.00012 0.00106 0.00640 0.00749 1.14214 D43 -1.08103 0.00008 0.00543 0.00526 0.01070 -1.07032 D44 3.05381 0.00010 0.00987 0.00557 0.01546 3.06927 D45 0.92482 -0.00018 0.00536 0.00498 0.01030 0.93512 D46 3.08160 0.00003 0.00409 0.00436 0.00844 3.09004 D47 0.93326 0.00006 0.00853 0.00467 0.01319 0.94645 D48 -1.19573 -0.00022 0.00402 0.00408 0.00804 -1.18770 D49 0.94083 -0.00002 0.00530 0.00561 0.01087 0.95171 D50 -1.20751 0.00000 0.00974 0.00591 0.01562 -1.19188 D51 2.94669 -0.00028 0.00523 0.00533 0.01047 2.95715 D52 -2.13139 0.00025 0.00218 0.00880 0.01094 -2.12044 D53 1.00062 -0.00011 0.00115 -0.00158 -0.00045 1.00017 D54 2.12226 0.00029 0.00096 0.00926 0.01020 2.13245 D55 -1.02892 -0.00007 -0.00007 -0.00113 -0.00119 -1.03011 D56 0.00540 0.00034 0.00142 0.01195 0.01334 0.01874 D57 3.13741 -0.00002 0.00040 0.00157 0.00195 3.13936 D58 0.04567 -0.00005 -0.00605 -0.00921 -0.01528 0.03039 D59 2.18604 -0.00015 -0.01017 -0.01068 -0.02087 2.16517 D60 -2.04063 -0.00005 -0.00846 -0.00816 -0.01664 -2.05726 D61 -2.07199 -0.00018 -0.00821 -0.01464 -0.02284 -2.09483 D62 0.06838 -0.00028 -0.01232 -0.01611 -0.02843 0.03995 D63 2.12489 -0.00019 -0.01061 -0.01359 -0.02420 2.10070 D64 2.14425 -0.00012 -0.00592 -0.01494 -0.02080 2.12346 D65 -1.99856 -0.00022 -0.01003 -0.01640 -0.02639 -2.02495 D66 0.05795 -0.00012 -0.00832 -0.01389 -0.02215 0.03580 D67 2.37549 -0.00012 0.01501 0.01338 0.02837 2.40386 D68 -1.77758 0.00023 0.01829 0.01778 0.03610 -1.74148 D69 0.30774 0.00009 0.01594 0.01681 0.03273 0.34047 D70 -2.46834 0.00025 -0.00267 0.00692 0.00432 -2.46402 D71 -0.40241 0.00009 -0.00262 0.00576 0.00317 -0.39924 D72 1.67558 0.00011 -0.00444 0.00780 0.00335 1.67894 D73 0.01432 0.00007 -0.00340 -0.00037 -0.00379 0.01053 D74 -3.14023 0.00044 0.00225 0.01363 0.01588 -3.12436 D75 -3.13713 -0.00029 -0.00433 -0.01103 -0.01541 3.13064 D76 -0.00850 0.00007 0.00132 0.00297 0.00425 -0.00425 D77 -0.58323 0.00007 -0.01856 -0.01473 -0.03332 -0.61656 D78 1.52586 -0.00056 -0.02045 -0.02291 -0.04341 1.48245 D79 -2.64123 -0.00055 -0.01823 -0.02231 -0.04057 -2.68180 D80 0.62211 0.00003 0.01271 0.00621 0.01886 0.64098 D81 -1.48165 0.00030 0.01329 0.01279 0.02603 -1.45562 D82 2.68467 0.00019 0.00847 0.01312 0.02152 2.70620 Item Value Threshold Converged? Maximum Force 0.001387 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.068944 0.001800 NO RMS Displacement 0.011943 0.001200 NO Predicted change in Energy=-9.767795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870087 3.022807 0.015676 2 6 0 -0.319124 3.034276 0.114368 3 6 0 -1.200321 5.467238 -0.122618 4 6 0 -2.399781 4.478356 -0.092566 5 1 0 -2.154390 2.439445 -0.863430 6 1 0 -2.281237 2.517462 0.894221 7 1 0 -2.993197 4.611222 -1.000004 8 1 0 -3.036534 4.729077 0.760704 9 6 0 0.245695 3.665045 -1.178806 10 1 0 1.342654 3.657445 -1.152320 11 6 0 -0.306812 5.119072 -1.332393 12 1 0 0.510511 5.846213 -1.424612 13 1 0 -1.550878 6.500806 -0.192479 14 1 0 0.068536 2.019727 0.242342 15 6 0 -0.361585 5.218285 1.115710 16 1 0 -0.168675 6.003787 1.840474 17 6 0 0.086302 3.962619 1.241547 18 1 0 0.686395 3.617868 2.078608 19 8 0 -0.215329 2.985905 -2.349994 20 8 0 -1.057648 5.080404 -2.548690 21 6 0 -0.533856 3.997396 -3.282824 22 1 0 0.370342 4.306219 -3.838811 23 1 0 -1.294409 3.626362 -3.975018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554142 0.000000 3 C 2.538298 2.598456 0.000000 4 C 1.552713 2.541127 1.554830 0.000000 5 H 1.092688 2.162895 3.259844 2.193538 0.000000 6 H 1.093737 2.173742 3.302048 2.198387 1.763948 7 H 2.194548 3.298371 2.171859 1.092355 2.332137 8 H 2.197049 3.267173 2.167214 1.093793 2.942517 9 C 2.513123 1.545700 2.540550 2.973204 2.713295 10 H 3.476879 2.180446 3.286694 3.975274 3.714337 11 C 2.942014 2.537646 1.543740 2.515593 3.288445 12 H 3.964000 3.311154 2.183061 3.480687 4.361501 13 H 3.498814 3.691640 1.093634 2.195660 4.160416 14 H 2.194494 1.093603 3.691684 3.499945 2.517994 15 C 2.881975 2.402995 1.516216 2.482271 3.853972 16 H 3.887278 3.438033 2.281647 3.322863 4.894762 17 C 2.492682 1.515494 2.404210 2.868180 3.430990 18 H 3.338471 2.282517 3.438788 3.870261 4.256093 19 O 2.887210 2.467022 3.476841 3.477819 2.503688 20 O 3.386699 3.438595 2.460857 2.862923 3.319278 21 C 3.689910 3.537602 3.548452 3.727030 3.302546 22 H 4.639368 4.209612 4.198218 4.662357 4.325738 23 H 4.076925 4.245566 4.270674 4.125673 3.439523 6 7 8 9 10 6 H 0.000000 7 H 2.911839 0.000000 8 H 2.340843 1.765179 0.000000 9 C 3.464069 3.379000 3.958142 0.000000 10 H 4.315146 4.442127 4.897483 1.097305 0.000000 11 C 3.952789 2.754098 3.461868 1.563025 2.211226 12 H 4.924574 3.739179 4.313365 2.210891 2.357395 13 H 4.193015 2.510559 2.500950 3.498865 4.168756 14 H 2.488799 4.199223 4.153401 2.181311 2.500116 15 C 3.320929 3.430765 2.742390 2.836573 3.237995 16 H 4.184827 4.240928 3.318946 3.841545 4.092218 17 C 2.795417 3.863748 3.251273 2.443781 2.720690 18 H 3.379424 4.899387 4.102665 3.287429 3.297141 19 O 3.874577 3.490083 4.546899 1.430195 2.076704 20 O 4.463124 2.522877 3.871886 2.361891 3.120275 21 C 4.763533 3.411218 4.811327 2.268270 2.859354 22 H 5.712453 4.411944 5.739438 2.739027 2.929767 23 H 5.090479 3.564623 5.165079 3.192526 3.862990 11 12 13 14 15 11 C 0.000000 12 H 1.097841 0.000000 13 H 2.180893 2.489170 0.000000 14 H 3.496658 4.197151 4.784522 0.000000 15 C 2.450725 2.758274 2.184178 3.343434 0.000000 16 H 3.296800 3.338699 2.508069 4.299190 1.086053 17 C 2.849051 3.291851 3.343529 2.184847 1.339080 18 H 3.856813 4.155600 4.298204 2.511509 2.141675 19 O 2.365223 3.092658 4.335100 2.781059 4.125047 20 O 1.429905 2.075846 2.795094 4.292539 3.732471 21 C 2.261390 2.821662 4.105074 4.086667 4.568079 22 H 2.720551 2.866983 4.669373 4.687744 5.090664 23 H 3.191707 3.832759 4.757711 4.714342 5.414784 16 17 18 19 20 16 H 0.000000 17 C 2.142450 0.000000 18 H 2.545675 1.086110 0.000000 19 O 5.164282 3.734183 4.563442 0.000000 20 O 4.572491 4.113874 5.156800 2.266253 0.000000 21 C 5.514267 4.566808 5.511625 1.412354 1.409332 22 H 5.952022 5.099881 5.965700 2.074322 2.074351 23 H 6.382740 5.406661 6.369462 2.053120 2.050538 21 22 23 21 C 0.000000 22 H 1.105471 0.000000 23 H 1.093270 1.803373 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827791 -0.723319 1.444104 2 6 0 0.801116 -1.303234 0.002458 3 6 0 0.828686 1.293149 -0.097587 4 6 0 0.877813 0.827464 1.385052 5 1 0 -0.068608 -1.063517 1.968223 6 1 0 1.694207 -1.126196 1.976337 7 1 0 0.034724 1.265906 1.923762 8 1 0 1.796949 1.208380 1.839446 9 6 0 -0.479842 -0.799320 -0.700682 10 1 0 -0.542986 -1.219473 -1.712395 11 6 0 -0.473148 0.763291 -0.736032 12 1 0 -0.573705 1.137171 -1.763337 13 1 0 0.869090 2.384049 -0.163460 14 1 0 0.816946 -2.396507 0.024199 15 6 0 1.971529 0.621673 -0.833755 16 1 0 2.737902 1.198335 -1.343306 17 6 0 1.961363 -0.716119 -0.775902 18 1 0 2.717294 -1.345038 -1.237058 19 8 0 -1.659683 -1.131417 0.036301 20 8 0 -1.623878 1.134536 0.027268 21 6 0 -2.481055 0.016529 -0.011780 22 1 0 -3.082401 0.020425 -0.939376 23 1 0 -3.136434 0.030829 0.863157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0478822 1.1574181 1.0551362 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.6022533423 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.61D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009755 -0.000431 -0.001768 Ang= -1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.604832437 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257759 -0.000115382 -0.000037919 2 6 0.000349424 0.000195632 -0.000576820 3 6 -0.000025386 -0.000243744 0.000011953 4 6 0.000100119 0.000031053 0.000182654 5 1 -0.000158511 -0.000026077 0.000114283 6 1 0.000077761 0.000099760 0.000112479 7 1 0.000071157 -0.000020822 -0.000049996 8 1 -0.000189831 -0.000033393 -0.000073089 9 6 -0.000252070 -0.000119380 0.000489712 10 1 0.000059046 0.000022670 -0.000256702 11 6 -0.000022322 0.000149739 0.000502933 12 1 0.000071790 -0.000002267 0.000101634 13 1 0.000147120 -0.000016405 -0.000025356 14 1 0.000206928 0.000116463 0.000012854 15 6 0.000402381 -0.000017931 -0.000075672 16 1 -0.000275353 -0.000065650 0.000114719 17 6 0.000162626 0.000388186 0.000072206 18 1 -0.000307883 -0.000222134 0.000058410 19 8 -0.000333381 0.000226068 -0.000227070 20 8 -0.000085278 0.000101206 -0.000484499 21 6 0.000182211 -0.000565991 0.000332592 22 1 0.000090909 0.000110709 -0.000244214 23 1 -0.000013698 0.000007690 -0.000055092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576820 RMS 0.000213989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479997 RMS 0.000096690 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 9 10 11 DE= -1.25D-04 DEPred=-9.77D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 4.2233D+00 4.2705D-01 Trust test= 1.28D+00 RLast= 1.42D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00451 0.00989 0.01225 0.01412 0.01907 Eigenvalues --- 0.02151 0.02602 0.03242 0.03654 0.03983 Eigenvalues --- 0.04524 0.04893 0.05006 0.05279 0.05441 Eigenvalues --- 0.05486 0.05691 0.06160 0.06704 0.07018 Eigenvalues --- 0.07924 0.08027 0.08086 0.08144 0.08855 Eigenvalues --- 0.08996 0.09280 0.09820 0.10233 0.11122 Eigenvalues --- 0.11612 0.12006 0.12354 0.15981 0.16120 Eigenvalues --- 0.16348 0.19370 0.24060 0.26132 0.26455 Eigenvalues --- 0.26536 0.28090 0.30540 0.30689 0.31359 Eigenvalues --- 0.31466 0.31553 0.31578 0.31581 0.31582 Eigenvalues --- 0.31590 0.31616 0.31648 0.31661 0.31746 Eigenvalues --- 0.33475 0.34276 0.34701 0.37153 0.37504 Eigenvalues --- 0.39804 0.40355 0.50585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.86594947D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19911 -0.16010 -0.11010 0.07109 Iteration 1 RMS(Cart)= 0.00589689 RMS(Int)= 0.00006453 Iteration 2 RMS(Cart)= 0.00002802 RMS(Int)= 0.00005952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93690 0.00024 -0.00015 0.00057 0.00044 2.93735 R2 2.93420 -0.00014 0.00038 0.00021 0.00061 2.93481 R3 2.06488 -0.00004 0.00014 -0.00029 -0.00015 2.06473 R4 2.06686 0.00002 0.00001 0.00002 0.00003 2.06689 R5 2.92095 -0.00031 -0.00111 -0.00084 -0.00193 2.91902 R6 2.06661 -0.00003 0.00006 -0.00009 -0.00003 2.06658 R7 2.86387 0.00008 -0.00015 0.00044 0.00027 2.86413 R8 2.93820 0.00003 -0.00073 0.00017 -0.00056 2.93764 R9 2.91725 -0.00003 -0.00020 -0.00026 -0.00044 2.91680 R10 2.06667 -0.00006 -0.00009 -0.00001 -0.00011 2.06656 R11 2.86523 0.00004 -0.00007 0.00006 -0.00005 2.86519 R12 2.06425 0.00000 0.00033 -0.00020 0.00013 2.06438 R13 2.06697 0.00005 0.00004 0.00013 0.00016 2.06713 R14 2.07361 0.00005 -0.00004 0.00020 0.00016 2.07377 R15 2.95369 -0.00006 0.00108 0.00052 0.00165 2.95534 R16 2.70268 0.00017 0.00009 0.00027 0.00040 2.70307 R17 2.07462 0.00004 0.00024 -0.00006 0.00017 2.07479 R18 2.70213 0.00048 -0.00092 0.00208 0.00112 2.70325 R19 2.05234 -0.00002 0.00014 -0.00010 0.00004 2.05238 R20 2.53050 -0.00019 -0.00018 -0.00005 -0.00031 2.53019 R21 2.05245 -0.00005 0.00019 -0.00028 -0.00009 2.05236 R22 2.66896 -0.00029 -0.00133 0.00000 -0.00130 2.66766 R23 2.66325 0.00018 -0.00091 0.00142 0.00048 2.66374 R24 2.08904 0.00023 -0.00021 0.00069 0.00049 2.08953 R25 2.06598 0.00004 -0.00042 0.00019 -0.00023 2.06575 A1 1.91554 -0.00007 0.00016 -0.00088 -0.00072 1.91482 A2 1.89092 0.00007 0.00040 0.00133 0.00172 1.89264 A3 1.90450 0.00002 0.00038 -0.00081 -0.00042 1.90408 A4 1.93438 -0.00002 -0.00093 0.00028 -0.00064 1.93374 A5 1.94001 0.00001 -0.00029 -0.00003 -0.00034 1.93967 A6 1.87734 -0.00001 0.00031 0.00016 0.00047 1.87781 A7 1.89078 0.00008 0.00024 0.00072 0.00097 1.89174 A8 1.93300 0.00005 0.00107 0.00019 0.00126 1.93427 A9 1.89518 -0.00014 -0.00147 -0.00176 -0.00325 1.89193 A10 1.92512 -0.00006 -0.00044 -0.00010 -0.00053 1.92458 A11 1.84889 0.00014 0.00044 0.00248 0.00292 1.85181 A12 1.96754 -0.00005 0.00012 -0.00138 -0.00126 1.96628 A13 1.89464 0.00004 0.00021 0.00083 0.00102 1.89566 A14 1.93374 0.00000 0.00097 0.00006 0.00104 1.93478 A15 1.88234 -0.00005 -0.00109 0.00052 -0.00059 1.88175 A16 1.92689 -0.00003 -0.00016 -0.00127 -0.00143 1.92546 A17 1.85754 0.00008 -0.00018 0.00057 0.00042 1.85796 A18 1.96564 -0.00003 0.00019 -0.00061 -0.00041 1.96523 A19 1.91175 0.00000 0.00048 -0.00002 0.00046 1.91221 A20 1.93612 -0.00006 -0.00110 0.00011 -0.00098 1.93514 A21 1.93809 0.00003 -0.00033 0.00014 -0.00019 1.93790 A22 1.90251 0.00004 0.00058 -0.00081 -0.00022 1.90229 A23 1.89482 0.00002 0.00043 0.00108 0.00151 1.89634 A24 1.87959 -0.00002 -0.00004 -0.00050 -0.00054 1.87905 A25 1.92014 0.00005 0.00074 0.00147 0.00221 1.92234 A26 1.90992 -0.00001 0.00043 0.00003 0.00044 1.91037 A27 1.95362 0.00003 0.00015 -0.00025 -0.00014 1.95349 A28 1.94141 -0.00005 -0.00058 -0.00060 -0.00117 1.94024 A29 1.91636 -0.00006 0.00038 -0.00081 -0.00047 1.91589 A30 1.82072 0.00003 -0.00124 0.00006 -0.00109 1.81963 A31 1.91495 -0.00001 -0.00002 -0.00084 -0.00084 1.91410 A32 1.92554 0.00000 -0.00084 0.00034 -0.00050 1.92504 A33 1.94848 0.00013 0.00076 0.00148 0.00215 1.95064 A34 1.94039 -0.00002 -0.00039 -0.00079 -0.00120 1.93919 A35 1.81733 -0.00013 -0.00026 -0.00005 -0.00025 1.81708 A36 1.91493 0.00002 0.00080 -0.00016 0.00065 1.91558 A37 2.12296 -0.00002 0.00045 -0.00012 0.00062 2.12358 A38 1.99955 -0.00006 0.00053 -0.00090 -0.00032 1.99923 A39 2.16047 0.00007 -0.00185 0.00102 -0.00054 2.15992 A40 1.99878 0.00002 0.00025 -0.00007 0.00020 1.99897 A41 2.12538 -0.00019 0.00084 -0.00134 -0.00026 2.12512 A42 2.15901 0.00016 -0.00176 0.00139 -0.00012 2.15888 A43 1.84781 0.00012 -0.00002 -0.00078 -0.00050 1.84731 A44 1.84286 0.00001 0.00055 0.00010 0.00083 1.84369 A45 1.86515 -0.00004 -0.00078 -0.00029 -0.00085 1.86429 A46 1.92600 0.00012 0.00067 0.00080 0.00141 1.92741 A47 1.90923 0.00003 -0.00081 0.00055 -0.00030 1.90893 A48 1.92976 0.00000 -0.00139 0.00113 -0.00029 1.92947 A49 1.90928 -0.00003 0.00207 -0.00155 0.00046 1.90974 A50 1.92344 -0.00009 0.00021 -0.00064 -0.00043 1.92302 D1 -1.07818 0.00000 0.00174 0.00326 0.00498 -1.07321 D2 3.09153 -0.00001 0.00144 0.00281 0.00424 3.09577 D3 0.92225 0.00013 0.00160 0.00564 0.00722 0.92948 D4 1.03610 -0.00003 0.00095 0.00389 0.00483 1.04093 D5 -1.07737 -0.00003 0.00065 0.00344 0.00409 -1.07328 D6 3.03654 0.00010 0.00082 0.00627 0.00708 3.04362 D7 3.07524 0.00001 0.00175 0.00438 0.00612 3.08136 D8 0.96177 0.00001 0.00145 0.00393 0.00538 0.96715 D9 -1.20751 0.00014 0.00162 0.00675 0.00837 -1.19914 D10 0.03832 -0.00006 -0.00197 -0.00616 -0.00813 0.03019 D11 2.13929 -0.00005 -0.00163 -0.00711 -0.00873 2.13056 D12 -2.05433 -0.00010 -0.00262 -0.00757 -0.01019 -2.06452 D13 -2.04959 -0.00009 -0.00198 -0.00742 -0.00941 -2.05900 D14 0.05138 -0.00008 -0.00164 -0.00837 -0.01001 0.04138 D15 2.14094 -0.00013 -0.00263 -0.00883 -0.01146 2.12948 D16 2.14677 -0.00007 -0.00157 -0.00777 -0.00936 2.13741 D17 -2.03545 -0.00006 -0.00123 -0.00873 -0.00996 -2.04540 D18 0.05411 -0.00011 -0.00222 -0.00919 -0.01141 0.04270 D19 -3.10991 0.00000 0.00055 0.00468 0.00523 -3.10468 D20 1.03531 0.00003 0.00051 0.00445 0.00496 1.04026 D21 -0.97422 -0.00003 0.00166 0.00451 0.00610 -0.96811 D22 -0.99156 0.00007 0.00175 0.00530 0.00707 -0.98450 D23 -3.12954 0.00010 0.00171 0.00507 0.00680 -3.12274 D24 1.14413 0.00005 0.00286 0.00513 0.00794 1.15207 D25 1.14266 0.00005 0.00192 0.00511 0.00704 1.14970 D26 -0.99531 0.00008 0.00187 0.00488 0.00677 -0.98854 D27 -3.00483 0.00003 0.00303 0.00493 0.00791 -2.99692 D28 -1.00112 -0.00015 0.00018 -0.00155 -0.00136 -1.00248 D29 2.13391 -0.00021 -0.01254 -0.00337 -0.01592 2.11800 D30 1.02652 -0.00005 -0.00002 -0.00029 -0.00031 1.02620 D31 -2.12163 -0.00012 -0.01275 -0.00211 -0.01487 -2.13650 D32 3.13345 -0.00007 -0.00020 0.00041 0.00021 3.13366 D33 -0.01471 -0.00013 -0.01292 -0.00141 -0.01435 -0.02905 D34 1.02911 -0.00001 0.00061 0.00416 0.00478 1.03389 D35 -1.09222 0.00004 0.00130 0.00455 0.00584 -1.08639 D36 -3.13513 0.00004 0.00078 0.00499 0.00576 -3.12937 D37 -3.13546 -0.00002 0.00114 0.00317 0.00432 -3.13114 D38 1.02640 0.00003 0.00182 0.00355 0.00537 1.03177 D39 -1.01651 0.00002 0.00130 0.00400 0.00530 -1.01121 D40 -0.97681 -0.00009 0.00125 0.00280 0.00407 -0.97274 D41 -3.09814 -0.00004 0.00194 0.00318 0.00513 -3.09301 D42 1.14214 -0.00004 0.00142 0.00363 0.00505 1.14719 D43 -1.07032 0.00001 0.00175 0.00347 0.00522 -1.06511 D44 3.06927 0.00004 0.00282 0.00481 0.00762 3.07689 D45 0.93512 -0.00008 0.00186 0.00376 0.00565 0.94078 D46 3.09004 0.00000 0.00052 0.00366 0.00417 3.09421 D47 0.94645 0.00003 0.00159 0.00499 0.00657 0.95303 D48 -1.18770 -0.00008 0.00063 0.00395 0.00461 -1.18309 D49 0.95171 0.00001 0.00048 0.00478 0.00525 0.95696 D50 -1.19188 0.00004 0.00155 0.00612 0.00765 -1.18423 D51 2.95715 -0.00008 0.00059 0.00507 0.00569 2.96284 D52 -2.12044 0.00020 0.01093 0.00147 0.01240 -2.10805 D53 1.00017 0.00011 0.00080 0.00151 0.00230 1.00248 D54 2.13245 0.00014 0.01133 -0.00003 0.01129 2.14375 D55 -1.03011 0.00005 0.00120 0.00000 0.00120 -1.02892 D56 0.01874 0.00015 0.01151 0.00152 0.01303 0.03177 D57 3.13936 0.00006 0.00138 0.00155 0.00293 -3.14089 D58 0.03039 -0.00004 -0.00189 -0.00640 -0.00830 0.02209 D59 2.16517 -0.00005 -0.00323 -0.00707 -0.01031 2.15486 D60 -2.05726 -0.00012 -0.00263 -0.00768 -0.01027 -2.06753 D61 -2.09483 -0.00006 -0.00274 -0.00787 -0.01061 -2.10544 D62 0.03995 -0.00008 -0.00408 -0.00855 -0.01261 0.02733 D63 2.10070 -0.00014 -0.00347 -0.00916 -0.01258 2.08812 D64 2.12346 0.00001 -0.00217 -0.00665 -0.00885 2.11461 D65 -2.02495 0.00000 -0.00351 -0.00733 -0.01085 -2.03580 D66 0.03580 -0.00006 -0.00291 -0.00793 -0.01081 0.02499 D67 2.40386 0.00012 0.00290 0.00745 0.01045 2.41431 D68 -1.74148 0.00016 0.00422 0.00858 0.01285 -1.72863 D69 0.34047 0.00009 0.00304 0.00751 0.01064 0.35111 D70 -2.46402 0.00011 0.00138 0.00585 0.00718 -2.45684 D71 -0.39924 0.00008 0.00158 0.00555 0.00711 -0.39213 D72 1.67894 0.00000 0.00137 0.00453 0.00589 1.68483 D73 0.01053 0.00004 -0.00114 -0.00154 -0.00268 0.00785 D74 -3.12436 0.00011 0.01187 0.00033 0.01219 -3.11217 D75 3.13064 -0.00005 -0.01148 -0.00152 -0.01300 3.11764 D76 -0.00425 0.00002 0.00154 0.00035 0.00187 -0.00238 D77 -0.61656 -0.00004 -0.00226 -0.00446 -0.00673 -0.62328 D78 1.48245 0.00000 -0.00400 -0.00281 -0.00680 1.47565 D79 -2.68180 -0.00001 -0.00383 -0.00275 -0.00663 -2.68843 D80 0.64098 -0.00003 0.00035 -0.00103 -0.00069 0.64029 D81 -1.45562 -0.00015 0.00081 -0.00247 -0.00170 -1.45732 D82 2.70620 -0.00003 0.00007 -0.00137 -0.00128 2.70491 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.024435 0.001800 NO RMS Displacement 0.005896 0.001200 NO Predicted change in Energy=-2.138976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867832 3.021715 0.021541 2 6 0 -0.316219 3.034948 0.113240 3 6 0 -1.199891 5.466688 -0.123746 4 6 0 -2.398165 4.476829 -0.093812 5 1 0 -2.157409 2.432910 -0.852100 6 1 0 -2.274298 2.522779 0.905928 7 1 0 -2.988118 4.605110 -1.004246 8 1 0 -3.039487 4.729451 0.755576 9 6 0 0.243133 3.663680 -1.182081 10 1 0 1.340326 3.653017 -1.164097 11 6 0 -0.305057 5.120574 -1.332830 12 1 0 0.515571 5.844864 -1.419023 13 1 0 -1.550342 6.500196 -0.194151 14 1 0 0.074309 2.021591 0.241821 15 6 0 -0.362197 5.218644 1.115440 16 1 0 -0.179585 6.000967 1.846315 17 6 0 0.088501 3.964053 1.240233 18 1 0 0.679127 3.617049 2.083015 19 8 0 -0.228259 2.987222 -2.350948 20 8 0 -1.051271 5.087930 -2.552839 21 6 0 -0.534410 4.000149 -3.285319 22 1 0 0.373840 4.301700 -3.839202 23 1 0 -1.295693 3.634967 -3.979629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554376 0.000000 3 C 2.538729 2.598153 0.000000 4 C 1.553035 2.540943 1.554534 0.000000 5 H 1.092609 2.164327 3.263610 2.193301 0.000000 6 H 1.093751 2.173648 3.298663 2.198439 1.764201 7 H 2.194179 3.294424 2.171486 1.092425 2.330596 8 H 2.197259 3.271105 2.168142 1.093880 2.938841 9 C 2.513364 1.544680 2.540320 2.970184 2.717772 10 H 3.478011 2.181225 3.290051 3.974983 3.717547 11 C 2.946489 2.537929 1.543505 2.516083 3.299370 12 H 3.965603 3.306862 2.182560 3.481029 4.371230 13 H 3.499593 3.691273 1.093578 2.196107 4.164642 14 H 2.195606 1.093589 3.691330 3.500567 2.519209 15 C 2.879245 2.403133 1.516192 2.481480 3.854130 16 H 3.880196 3.437948 2.282020 3.318009 4.891243 17 C 2.490071 1.515635 2.403811 2.868122 3.430215 18 H 3.330330 2.282448 3.438265 3.866202 4.250061 19 O 2.884111 2.466220 3.471635 3.467288 2.505080 20 O 3.400507 3.444273 2.462933 2.869561 3.341434 21 C 3.697387 3.539693 3.548118 3.726463 3.318270 22 H 4.644221 4.207451 4.199814 4.662899 4.338476 23 H 4.088128 4.250997 4.269920 4.125985 3.459615 6 7 8 9 10 6 H 0.000000 7 H 2.914516 0.000000 8 H 2.340411 1.764957 0.000000 9 C 3.463943 3.370296 3.958027 0.000000 10 H 4.316011 4.434801 4.901696 1.097392 0.000000 11 C 3.954553 2.751815 3.462878 1.563898 2.211217 12 H 4.921892 3.739635 4.314101 2.210866 2.355717 13 H 4.189765 2.512927 2.501014 3.498340 4.171713 14 H 2.491623 4.195916 4.158387 2.180013 2.498190 15 C 3.311754 3.430008 2.745304 2.839531 3.247470 16 H 4.167726 4.238157 3.314439 3.848737 4.109206 17 C 2.787804 3.861894 3.256538 2.445760 2.728482 18 H 3.362392 4.894500 4.102149 3.294407 3.313942 19 O 3.874174 3.471021 4.537495 1.430405 2.076622 20 O 4.476479 2.526387 3.876483 2.362826 3.115657 21 C 4.772461 3.404402 4.810003 2.267465 2.852143 22 H 5.717819 4.408151 5.739840 2.735772 2.917375 23 H 5.105223 3.557863 5.163418 3.192975 3.856960 11 12 13 14 15 11 C 0.000000 12 H 1.097933 0.000000 13 H 2.179606 2.489532 0.000000 14 H 3.496733 4.191722 4.784085 0.000000 15 C 2.450900 2.754293 2.183825 3.342888 0.000000 16 H 3.301181 3.342161 2.508327 4.298173 1.086072 17 C 2.848348 3.285039 3.342946 2.184076 1.338918 18 H 3.859690 4.153815 4.297505 2.510236 2.141416 19 O 2.365091 3.096432 4.329049 2.783243 4.124686 20 O 1.430497 2.076893 2.794097 4.298777 3.734726 21 C 2.262778 2.826393 4.103373 4.089737 4.569581 22 H 2.722748 2.873798 4.671430 4.684374 5.092251 23 H 3.192794 3.836799 4.754391 4.722344 5.416565 16 17 18 19 20 16 H 0.000000 17 C 2.142013 0.000000 18 H 2.544892 1.086062 0.000000 19 O 5.167402 3.735120 4.569470 0.000000 20 O 4.576683 4.116987 5.162258 2.265189 0.000000 21 C 5.519315 4.568364 5.517105 1.411665 1.409588 22 H 5.959772 5.098636 5.969472 2.074916 2.074567 23 H 6.386335 5.410292 6.376197 2.052216 2.050993 21 22 23 21 C 0.000000 22 H 1.105729 0.000000 23 H 1.093150 1.803217 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836283 -0.738987 1.434817 2 6 0 0.803869 -1.302377 -0.013501 3 6 0 0.824800 1.294715 -0.084746 4 6 0 0.875227 0.812980 1.392402 5 1 0 -0.053658 -1.090409 1.962360 6 1 0 1.709796 -1.141304 1.955787 7 1 0 0.027539 1.238603 1.934308 8 1 0 1.790146 1.195515 1.854096 9 6 0 -0.480421 -0.794425 -0.705327 10 1 0 -0.551441 -1.206635 -1.719875 11 6 0 -0.475087 0.769266 -0.730194 12 1 0 -0.571370 1.148721 -1.755962 13 1 0 0.861809 2.386282 -0.139729 14 1 0 0.822997 -2.395772 -0.005867 15 6 0 1.970192 0.634757 -0.827290 16 1 0 2.741595 1.218689 -1.320760 17 6 0 1.962322 -0.703495 -0.785820 18 1 0 2.726032 -1.325000 -1.244088 19 8 0 -1.655864 -1.130923 0.037075 20 8 0 -1.630178 1.134112 0.030710 21 6 0 -2.482632 0.012283 -0.011233 22 1 0 -3.083015 0.015507 -0.939763 23 1 0 -3.139418 0.022000 0.862560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0492190 1.1565811 1.0542375 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.5273064844 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.61D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004638 -0.000373 -0.001051 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.604862371 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263309 0.000007249 -0.000146222 2 6 0.000439158 -0.000014864 -0.000349053 3 6 0.000102462 0.000090406 -0.000099414 4 6 -0.000098812 -0.000190472 0.000056374 5 1 -0.000099700 -0.000075269 0.000097763 6 1 0.000115150 0.000069516 0.000087921 7 1 0.000090998 0.000046736 -0.000062111 8 1 -0.000093889 0.000010462 -0.000100447 9 6 -0.000361994 0.000463678 0.000087599 10 1 0.000039863 -0.000061938 -0.000098225 11 6 0.000259307 -0.000426739 0.000225073 12 1 -0.000097508 0.000012395 0.000022431 13 1 -0.000003094 0.000001173 0.000024922 14 1 0.000054758 0.000027476 0.000014088 15 6 0.000143653 -0.000041812 0.000073989 16 1 -0.000081434 0.000041515 -0.000077811 17 6 -0.000100134 0.000201036 0.000242027 18 1 -0.000016674 -0.000173546 -0.000089237 19 8 -0.000055886 -0.000085302 -0.000085898 20 8 -0.000105852 0.000396220 -0.000089388 21 6 0.000202111 -0.000349938 0.000462208 22 1 0.000035821 0.000030676 -0.000117042 23 1 -0.000104995 0.000021341 -0.000079547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463678 RMS 0.000172181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263304 RMS 0.000068857 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 9 10 11 12 DE= -2.99D-05 DEPred=-2.14D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 4.2233D+00 2.2037D-01 Trust test= 1.40D+00 RLast= 7.35D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00292 0.00799 0.01180 0.01708 0.01907 Eigenvalues --- 0.02152 0.02607 0.03225 0.03660 0.03978 Eigenvalues --- 0.04585 0.04914 0.05016 0.05294 0.05443 Eigenvalues --- 0.05490 0.05699 0.06178 0.06707 0.07050 Eigenvalues --- 0.07978 0.08065 0.08097 0.08145 0.08799 Eigenvalues --- 0.09002 0.09320 0.09819 0.10079 0.11108 Eigenvalues --- 0.11614 0.11988 0.12335 0.15935 0.16155 Eigenvalues --- 0.16348 0.19364 0.24228 0.26149 0.26491 Eigenvalues --- 0.27522 0.28606 0.30556 0.30968 0.31353 Eigenvalues --- 0.31466 0.31558 0.31577 0.31582 0.31583 Eigenvalues --- 0.31592 0.31635 0.31654 0.31670 0.31871 Eigenvalues --- 0.33544 0.34259 0.34454 0.37241 0.37357 Eigenvalues --- 0.39737 0.40603 0.50641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.57282591D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69783 -0.67051 -0.08610 0.09075 -0.03196 Iteration 1 RMS(Cart)= 0.00704652 RMS(Int)= 0.00004764 Iteration 2 RMS(Cart)= 0.00003727 RMS(Int)= 0.00003422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93735 0.00022 0.00034 0.00040 0.00073 2.93808 R2 2.93481 -0.00006 0.00057 -0.00036 0.00019 2.93500 R3 2.06473 -0.00001 -0.00014 0.00002 -0.00012 2.06461 R4 2.06689 0.00000 0.00001 -0.00003 -0.00002 2.06688 R5 2.91902 -0.00021 -0.00125 -0.00064 -0.00190 2.91712 R6 2.06658 0.00000 -0.00003 0.00003 0.00000 2.06659 R7 2.86413 0.00008 0.00023 0.00027 0.00052 2.86466 R8 2.93764 0.00014 -0.00030 0.00033 0.00003 2.93768 R9 2.91680 -0.00011 -0.00058 -0.00044 -0.00102 2.91578 R10 2.06656 0.00000 -0.00006 0.00008 0.00002 2.06658 R11 2.86519 0.00004 0.00001 0.00005 0.00008 2.86527 R12 2.06438 0.00001 0.00008 0.00009 0.00017 2.06456 R13 2.06713 -0.00002 0.00011 -0.00015 -0.00004 2.06709 R14 2.07377 0.00004 0.00014 0.00012 0.00026 2.07403 R15 2.95534 -0.00026 0.00168 -0.00171 -0.00010 2.95524 R16 2.70307 0.00000 0.00036 -0.00033 0.00001 2.70308 R17 2.07479 -0.00007 0.00000 -0.00024 -0.00025 2.07455 R18 2.70325 0.00002 0.00063 -0.00024 0.00040 2.70365 R19 2.05238 -0.00004 -0.00001 -0.00011 -0.00012 2.05226 R20 2.53019 -0.00001 -0.00012 -0.00012 -0.00018 2.53001 R21 2.05236 -0.00002 -0.00013 0.00005 -0.00009 2.05227 R22 2.66766 -0.00018 -0.00018 -0.00141 -0.00158 2.66608 R23 2.66374 0.00016 0.00099 -0.00020 0.00082 2.66456 R24 2.08953 0.00010 0.00044 -0.00002 0.00041 2.08994 R25 2.06575 0.00012 0.00000 0.00011 0.00012 2.06587 A1 1.91482 -0.00004 -0.00054 -0.00016 -0.00074 1.91408 A2 1.89264 0.00002 0.00115 0.00082 0.00199 1.89464 A3 1.90408 -0.00002 -0.00040 -0.00121 -0.00159 1.90249 A4 1.93374 0.00001 -0.00030 0.00036 0.00006 1.93380 A5 1.93967 0.00003 -0.00015 0.00000 -0.00013 1.93953 A6 1.87781 -0.00001 0.00029 0.00018 0.00047 1.87828 A7 1.89174 -0.00005 0.00046 -0.00018 0.00028 1.89202 A8 1.93427 0.00001 0.00073 -0.00009 0.00064 1.93490 A9 1.89193 -0.00001 -0.00206 -0.00082 -0.00287 1.88906 A10 1.92458 0.00002 -0.00028 0.00068 0.00041 1.92499 A11 1.85181 0.00007 0.00222 0.00055 0.00276 1.85457 A12 1.96628 -0.00004 -0.00100 -0.00014 -0.00114 1.96514 A13 1.89566 -0.00007 0.00053 -0.00073 -0.00019 1.89547 A14 1.93478 -0.00001 0.00063 -0.00033 0.00030 1.93508 A15 1.88175 0.00005 -0.00004 0.00117 0.00113 1.88288 A16 1.92546 0.00004 -0.00115 0.00051 -0.00063 1.92483 A17 1.85796 0.00002 0.00038 -0.00095 -0.00059 1.85737 A18 1.96523 -0.00003 -0.00031 0.00028 -0.00002 1.96521 A19 1.91221 -0.00002 0.00025 0.00037 0.00059 1.91280 A20 1.93514 0.00001 -0.00045 0.00017 -0.00027 1.93487 A21 1.93790 0.00004 -0.00008 0.00031 0.00025 1.93814 A22 1.90229 -0.00001 -0.00029 -0.00101 -0.00129 1.90100 A23 1.89634 -0.00001 0.00101 0.00018 0.00120 1.89753 A24 1.87905 -0.00002 -0.00042 -0.00006 -0.00049 1.87857 A25 1.92234 0.00002 0.00167 -0.00020 0.00147 1.92382 A26 1.91037 0.00004 0.00015 0.00058 0.00071 1.91107 A27 1.95349 -0.00012 -0.00052 -0.00087 -0.00135 1.95213 A28 1.94024 -0.00004 -0.00069 0.00021 -0.00047 1.93977 A29 1.91589 -0.00001 -0.00033 0.00048 0.00018 1.91607 A30 1.81963 0.00012 -0.00042 -0.00020 -0.00068 1.81895 A31 1.91410 0.00006 -0.00064 0.00031 -0.00037 1.91373 A32 1.92504 0.00002 -0.00014 -0.00042 -0.00055 1.92449 A33 1.95064 -0.00011 0.00112 -0.00089 0.00029 1.95092 A34 1.93919 -0.00002 -0.00057 0.00095 0.00040 1.93959 A35 1.81708 0.00006 -0.00001 0.00063 0.00058 1.81766 A36 1.91558 0.00000 0.00024 -0.00050 -0.00027 1.91532 A37 2.12358 -0.00010 0.00045 -0.00075 -0.00045 2.12313 A38 1.99923 -0.00004 -0.00030 -0.00007 -0.00040 1.99883 A39 2.15992 0.00014 0.00002 0.00088 0.00075 2.16067 A40 1.99897 -0.00002 0.00011 0.00015 0.00022 1.99919 A41 2.12512 -0.00019 -0.00029 -0.00133 -0.00178 2.12334 A42 2.15888 0.00021 0.00037 0.00118 0.00139 2.16027 A43 1.84731 -0.00013 -0.00074 -0.00061 -0.00149 1.84582 A44 1.84369 -0.00017 0.00038 -0.00011 0.00018 1.84387 A45 1.86429 0.00014 -0.00017 0.00023 -0.00003 1.86427 A46 1.92741 0.00001 0.00047 0.00050 0.00099 1.92839 A47 1.90893 0.00002 0.00043 -0.00062 -0.00017 1.90876 A48 1.92947 -0.00003 -0.00026 -0.00054 -0.00079 1.92868 A49 1.90974 -0.00010 -0.00001 0.00061 0.00063 1.91037 A50 1.92302 -0.00004 -0.00043 -0.00017 -0.00060 1.92241 D1 -1.07321 0.00002 0.00319 0.00409 0.00730 -1.06590 D2 3.09577 0.00001 0.00279 0.00342 0.00622 3.10199 D3 0.92948 0.00006 0.00498 0.00421 0.00920 0.93868 D4 1.04093 0.00002 0.00321 0.00495 0.00816 1.04910 D5 -1.07328 0.00002 0.00281 0.00428 0.00708 -1.06620 D6 3.04362 0.00007 0.00500 0.00507 0.01006 3.05368 D7 3.08136 0.00002 0.00398 0.00496 0.00895 3.09031 D8 0.96715 0.00001 0.00358 0.00429 0.00787 0.97502 D9 -1.19914 0.00006 0.00576 0.00509 0.01085 -1.18829 D10 0.03019 -0.00005 -0.00565 -0.00624 -0.01188 0.01831 D11 2.13056 -0.00006 -0.00613 -0.00715 -0.01328 2.11728 D12 -2.06452 -0.00005 -0.00701 -0.00690 -0.01391 -2.07843 D13 -2.05900 -0.00006 -0.00654 -0.00739 -0.01392 -2.07291 D14 0.04138 -0.00008 -0.00702 -0.00830 -0.01532 0.02606 D15 2.12948 -0.00006 -0.00790 -0.00805 -0.01594 2.11354 D16 2.13741 -0.00008 -0.00660 -0.00786 -0.01446 2.12295 D17 -2.04540 -0.00009 -0.00709 -0.00876 -0.01585 -2.06126 D18 0.04270 -0.00008 -0.00796 -0.00852 -0.01648 0.02622 D19 -3.10468 0.00006 0.00404 0.00364 0.00767 -3.09700 D20 1.04026 0.00006 0.00372 0.00312 0.00683 1.04709 D21 -0.96811 -0.00003 0.00445 0.00352 0.00801 -0.96010 D22 -0.98450 0.00005 0.00506 0.00384 0.00889 -0.97561 D23 -3.12274 0.00006 0.00474 0.00332 0.00804 -3.11470 D24 1.15207 -0.00004 0.00547 0.00372 0.00922 1.16129 D25 1.14970 0.00006 0.00506 0.00440 0.00945 1.15915 D26 -0.98854 0.00006 0.00474 0.00388 0.00861 -0.97994 D27 -2.99692 -0.00003 0.00548 0.00427 0.00979 -2.98713 D28 -1.00248 -0.00006 -0.00116 0.00051 -0.00064 -1.00312 D29 2.11800 -0.00001 -0.00865 0.00027 -0.00836 2.10964 D30 1.02620 -0.00009 -0.00047 0.00019 -0.00030 1.02591 D31 -2.13650 -0.00004 -0.00797 -0.00005 -0.00802 -2.14452 D32 3.13366 -0.00004 0.00006 0.00130 0.00136 3.13501 D33 -0.02905 0.00001 -0.00743 0.00106 -0.00637 -0.03542 D34 1.03389 0.00000 0.00363 0.00364 0.00726 1.04115 D35 -1.08639 0.00001 0.00421 0.00384 0.00804 -1.07834 D36 -3.12937 0.00003 0.00431 0.00437 0.00867 -3.12070 D37 -3.13114 0.00000 0.00295 0.00360 0.00654 -3.12460 D38 1.03177 0.00000 0.00353 0.00379 0.00732 1.03909 D39 -1.01121 0.00003 0.00363 0.00432 0.00795 -1.00326 D40 -0.97274 -0.00001 0.00295 0.00453 0.00746 -0.96527 D41 -3.09301 -0.00001 0.00352 0.00472 0.00824 -3.08476 D42 1.14719 0.00002 0.00362 0.00525 0.00887 1.15607 D43 -1.06511 -0.00002 0.00338 0.00311 0.00650 -1.05861 D44 3.07689 -0.00005 0.00461 0.00199 0.00662 3.08350 D45 0.94078 0.00002 0.00363 0.00355 0.00715 0.94793 D46 3.09421 0.00001 0.00297 0.00366 0.00665 3.10086 D47 0.95303 -0.00002 0.00420 0.00255 0.00676 0.95979 D48 -1.18309 0.00005 0.00322 0.00411 0.00730 -1.17579 D49 0.95696 0.00001 0.00379 0.00362 0.00742 0.96437 D50 -1.18423 -0.00002 0.00502 0.00250 0.00753 -1.17670 D51 2.96284 0.00005 0.00404 0.00406 0.00807 2.97091 D52 -2.10805 0.00001 0.00622 -0.00171 0.00452 -2.10353 D53 1.00248 0.00002 0.00120 0.00016 0.00136 1.00384 D54 2.14375 0.00005 0.00542 -0.00095 0.00449 2.14823 D55 -1.02892 0.00007 0.00041 0.00091 0.00133 -1.02759 D56 0.03177 0.00001 0.00679 -0.00112 0.00568 0.03745 D57 -3.14089 0.00003 0.00177 0.00075 0.00252 -3.13838 D58 0.02209 -0.00004 -0.00580 -0.00527 -0.01106 0.01103 D59 2.15486 0.00001 -0.00679 -0.00496 -0.01175 2.14311 D60 -2.06753 0.00003 -0.00679 -0.00472 -0.01154 -2.07907 D61 -2.10544 -0.00007 -0.00754 -0.00554 -0.01308 -2.11853 D62 0.02733 -0.00002 -0.00853 -0.00524 -0.01377 0.01356 D63 2.08812 0.00000 -0.00853 -0.00500 -0.01356 2.07456 D64 2.11461 -0.00010 -0.00658 -0.00611 -0.01267 2.10194 D65 -2.03580 -0.00005 -0.00757 -0.00580 -0.01336 -2.04916 D66 0.02499 -0.00003 -0.00756 -0.00557 -0.01315 0.01184 D67 2.41431 0.00008 0.00702 0.00487 0.01183 2.42614 D68 -1.72863 0.00001 0.00856 0.00436 0.01290 -1.71573 D69 0.35111 0.00002 0.00736 0.00474 0.01207 0.36318 D70 -2.45684 0.00004 0.00531 0.00420 0.00955 -2.44729 D71 -0.39213 0.00009 0.00510 0.00449 0.00959 -0.38254 D72 1.68483 0.00010 0.00454 0.00570 0.01025 1.69507 D73 0.00785 0.00003 -0.00145 -0.00206 -0.00351 0.00434 D74 -3.11217 -0.00002 0.00622 -0.00178 0.00444 -3.10772 D75 3.11764 0.00004 -0.00660 -0.00018 -0.00677 3.11086 D76 -0.00238 0.00000 0.00107 0.00010 0.00118 -0.00120 D77 -0.62328 -0.00001 -0.00458 -0.00226 -0.00684 -0.63012 D78 1.47565 0.00005 -0.00475 -0.00249 -0.00724 1.46841 D79 -2.68843 0.00002 -0.00472 -0.00278 -0.00747 -2.69591 D80 0.64029 -0.00002 -0.00055 -0.00165 -0.00219 0.63810 D81 -1.45732 -0.00010 -0.00086 -0.00208 -0.00292 -1.46024 D82 2.70491 0.00003 -0.00015 -0.00193 -0.00208 2.70283 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.030506 0.001800 NO RMS Displacement 0.007045 0.001200 NO Predicted change in Energy=-1.142262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865641 3.019884 0.027297 2 6 0 -0.313302 3.035302 0.112683 3 6 0 -1.199907 5.465710 -0.124521 4 6 0 -2.396730 4.473958 -0.098556 5 1 0 -2.160261 2.422921 -0.839010 6 1 0 -2.266542 2.529555 0.918997 7 1 0 -2.979088 4.597501 -1.014629 8 1 0 -3.046069 4.729317 0.743866 9 6 0 0.239983 3.662485 -1.184796 10 1 0 1.337364 3.646763 -1.175893 11 6 0 -0.302012 5.122067 -1.331346 12 1 0 0.521334 5.843881 -1.410448 13 1 0 -1.551455 6.498817 -0.195529 14 1 0 0.079680 2.023012 0.242203 15 6 0 -0.363669 5.218782 1.115925 16 1 0 -0.187597 6.000205 1.849271 17 6 0 0.090571 3.965450 1.239493 18 1 0 0.677458 3.616495 2.084020 19 8 0 -0.244402 2.989180 -2.350172 20 8 0 -1.043243 5.098563 -2.554846 21 6 0 -0.536521 4.004224 -3.285478 22 1 0 0.376206 4.296263 -3.837532 23 1 0 -1.299585 3.646699 -3.981911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554763 0.000000 3 C 2.539353 2.597925 0.000000 4 C 1.553135 2.540675 1.554551 0.000000 5 H 1.092544 2.166100 3.269761 2.193387 0.000000 6 H 1.093743 2.172803 3.293577 2.198424 1.764442 7 H 2.194140 3.289029 2.170613 1.092517 2.330261 8 H 2.197508 3.276598 2.169028 1.093857 2.934214 9 C 2.513117 1.543675 2.539506 2.964906 2.723464 10 H 3.478489 2.181515 3.294191 3.973458 3.720841 11 C 2.951275 2.537703 1.542963 2.515485 3.313740 12 H 3.967332 3.302220 2.181580 3.480352 4.384114 13 H 3.500191 3.691063 1.093589 2.196348 4.171047 14 H 2.196410 1.093592 3.691071 3.500838 2.519183 15 C 2.876836 2.403459 1.516237 2.482552 3.855691 16 H 3.875273 3.438341 2.281735 3.317187 4.890319 17 C 2.488028 1.515911 2.403466 2.869778 3.430133 18 H 3.324667 2.281570 3.438277 3.866460 4.245159 19 O 2.877797 2.464250 3.464060 3.450632 2.504950 20 O 3.415363 3.450445 2.462889 2.873225 3.369106 21 C 3.702697 3.540641 3.545091 3.719880 3.335005 22 H 4.646711 4.203527 4.199784 4.658401 4.351346 23 H 4.097202 4.255850 4.265934 4.119288 3.480836 6 7 8 9 10 6 H 0.000000 7 H 2.919424 0.000000 8 H 2.340360 1.764700 0.000000 9 C 3.462968 3.356431 3.956767 0.000000 10 H 4.315653 4.422857 4.906310 1.097530 0.000000 11 C 3.955319 2.746310 3.462746 1.563847 2.210936 12 H 4.917655 3.736721 4.313895 2.211010 2.355472 13 H 4.184323 2.514769 2.499493 3.497524 4.176194 14 H 2.493872 4.190905 4.164860 2.179425 2.495863 15 C 3.300250 3.430112 2.751958 2.842495 3.258402 16 H 4.151246 4.238151 3.317822 3.854002 4.125022 17 C 2.778578 3.860487 3.266137 2.447711 2.736812 18 H 3.347515 4.892272 4.110844 3.298281 3.326172 19 O 3.871405 3.442220 4.522221 1.430408 2.076856 20 O 4.490418 2.524050 3.876746 2.363478 3.110711 21 C 4.779669 3.387457 4.802000 2.265526 2.844218 22 H 5.721010 4.395171 5.734868 2.730795 2.903446 23 H 5.118781 3.539706 5.153178 3.192862 3.850615 11 12 13 14 15 11 C 0.000000 12 H 1.097802 0.000000 13 H 2.178676 2.490265 0.000000 14 H 3.496554 4.186330 4.783831 0.000000 15 C 2.449958 2.748916 2.183858 3.342589 0.000000 16 H 3.301598 3.339580 2.507974 4.297927 1.086011 17 C 2.846243 3.276621 3.342676 2.183523 1.338822 18 H 3.858865 4.146918 4.297927 2.507752 2.142073 19 O 2.364430 3.101410 4.320697 2.785483 4.123006 20 O 1.430709 2.076787 2.790227 4.306211 3.735082 21 C 2.263448 2.831807 4.098886 4.092608 4.569177 22 H 2.724499 2.882172 4.672398 4.679726 5.092661 23 H 3.193330 3.841324 4.747073 4.730948 5.416209 16 17 18 19 20 16 H 0.000000 17 C 2.142297 0.000000 18 H 2.546664 1.086017 0.000000 19 O 5.167671 3.735104 4.572244 0.000000 20 O 4.576171 4.119040 5.164922 2.264847 0.000000 21 C 5.520085 4.568381 5.518659 1.410831 1.410024 22 H 5.963306 5.095802 5.968050 2.075057 2.074561 23 H 6.385781 5.412688 6.380057 2.051417 2.051861 21 22 23 21 C 0.000000 22 H 1.105948 0.000000 23 H 1.093210 1.803068 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843984 -0.758207 1.424085 2 6 0 0.807970 -1.301010 -0.032402 3 6 0 0.819377 1.296651 -0.067648 4 6 0 0.866830 0.794614 1.402841 5 1 0 -0.037768 -1.126008 1.954075 6 1 0 1.726232 -1.158547 1.931668 7 1 0 0.010852 1.203727 1.944618 8 1 0 1.774087 1.180673 1.876513 9 6 0 -0.479696 -0.788138 -0.711971 10 1 0 -0.558260 -1.191669 -1.729596 11 6 0 -0.476169 0.775658 -0.724049 12 1 0 -0.566810 1.163723 -1.746966 13 1 0 0.851884 2.389025 -0.107648 14 1 0 0.831899 -2.394304 -0.041267 15 6 0 1.968882 0.651719 -0.817097 16 1 0 2.741236 1.245872 -1.296548 17 6 0 1.964470 -0.686933 -0.796210 18 1 0 2.732493 -1.300484 -1.257870 19 8 0 -1.649449 -1.131058 0.036463 20 8 0 -1.636050 1.133746 0.033168 21 6 0 -2.482239 0.006746 -0.011551 22 1 0 -3.081524 0.008890 -0.941054 23 1 0 -3.140781 0.011007 0.861039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0499100 1.1568507 1.0543284 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.5806002624 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005812 0.000035 -0.001468 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.604878587 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161837 0.000021247 -0.000112623 2 6 0.000237961 -0.000061715 -0.000041516 3 6 0.000098996 0.000187120 0.000071609 4 6 -0.000179354 -0.000200667 0.000026198 5 1 -0.000048261 -0.000071137 0.000090283 6 1 0.000067435 0.000050644 0.000067730 7 1 0.000109897 0.000052308 -0.000028991 8 1 -0.000057546 0.000005722 -0.000064107 9 6 -0.000242635 0.000566474 0.000042435 10 1 0.000014021 -0.000093231 -0.000056835 11 6 0.000250487 -0.000414957 -0.000077783 12 1 -0.000050300 0.000002879 0.000008019 13 1 -0.000046207 -0.000011667 0.000048629 14 1 -0.000027662 -0.000011193 -0.000027090 15 6 -0.000086241 -0.000034001 0.000069987 16 1 0.000070455 0.000061564 -0.000078990 17 6 -0.000168556 -0.000028684 0.000199012 18 1 0.000106202 -0.000022870 -0.000075512 19 8 0.000192118 -0.000189902 -0.000063478 20 8 -0.000070605 0.000269415 -0.000061258 21 6 0.000134357 -0.000111203 0.000117422 22 1 -0.000013038 -0.000038918 -0.000034190 23 1 -0.000129688 0.000072770 -0.000018950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566474 RMS 0.000135192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221736 RMS 0.000047266 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 9 10 11 12 13 DE= -1.62D-05 DEPred=-1.14D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-02 DXNew= 4.2233D+00 2.5117D-01 Trust test= 1.42D+00 RLast= 8.37D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00189 0.00720 0.01204 0.01899 0.02007 Eigenvalues --- 0.02159 0.02614 0.03216 0.03636 0.03983 Eigenvalues --- 0.04555 0.04906 0.05030 0.05294 0.05443 Eigenvalues --- 0.05492 0.05699 0.06210 0.06711 0.07106 Eigenvalues --- 0.07980 0.08060 0.08085 0.08146 0.08790 Eigenvalues --- 0.09013 0.09386 0.09820 0.10076 0.11126 Eigenvalues --- 0.11633 0.12074 0.12338 0.15715 0.15985 Eigenvalues --- 0.16374 0.19383 0.23794 0.26072 0.26593 Eigenvalues --- 0.27299 0.28225 0.30546 0.30904 0.31354 Eigenvalues --- 0.31466 0.31556 0.31578 0.31582 0.31583 Eigenvalues --- 0.31592 0.31622 0.31669 0.31695 0.31839 Eigenvalues --- 0.33671 0.34023 0.34936 0.37204 0.37341 Eigenvalues --- 0.39724 0.40364 0.50663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.29677455D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83836 -0.96947 -0.01663 0.15966 -0.01193 Iteration 1 RMS(Cart)= 0.00597606 RMS(Int)= 0.00002517 Iteration 2 RMS(Cart)= 0.00002741 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93808 0.00015 0.00082 -0.00003 0.00079 2.93887 R2 2.93500 -0.00001 -0.00028 0.00019 -0.00008 2.93492 R3 2.06461 -0.00002 -0.00008 -0.00006 -0.00014 2.06447 R4 2.06688 0.00001 -0.00001 0.00008 0.00007 2.06695 R5 2.91712 0.00008 -0.00088 0.00029 -0.00059 2.91653 R6 2.06659 0.00000 -0.00004 0.00003 -0.00001 2.06658 R7 2.86466 0.00004 0.00045 -0.00002 0.00042 2.86508 R8 2.93768 0.00017 0.00066 0.00008 0.00075 2.93843 R9 2.91578 0.00015 -0.00048 0.00073 0.00025 2.91603 R10 2.06658 0.00000 0.00001 -0.00001 0.00000 2.06658 R11 2.86527 0.00000 0.00012 -0.00003 0.00008 2.86536 R12 2.06456 -0.00003 -0.00003 0.00002 -0.00002 2.06454 R13 2.06709 -0.00001 -0.00007 0.00003 -0.00004 2.06705 R14 2.07403 0.00002 0.00018 0.00004 0.00022 2.07425 R15 2.95524 -0.00022 -0.00196 0.00040 -0.00156 2.95368 R16 2.70308 0.00006 -0.00023 0.00067 0.00045 2.70353 R17 2.07455 -0.00004 -0.00023 0.00000 -0.00023 2.07431 R18 2.70365 0.00002 0.00100 -0.00042 0.00057 2.70422 R19 2.05226 0.00000 -0.00015 0.00016 0.00001 2.05228 R20 2.53001 0.00002 -0.00010 0.00008 -0.00002 2.52999 R21 2.05227 0.00001 -0.00011 0.00013 0.00002 2.05230 R22 2.66608 0.00002 -0.00113 0.00056 -0.00057 2.66552 R23 2.66456 0.00009 0.00053 0.00039 0.00091 2.66546 R24 2.08994 0.00000 0.00036 -0.00024 0.00013 2.09007 R25 2.06587 0.00008 0.00034 -0.00004 0.00030 2.06616 A1 1.91408 -0.00002 -0.00054 -0.00013 -0.00070 1.91338 A2 1.89464 0.00000 0.00145 0.00039 0.00186 1.89649 A3 1.90249 -0.00001 -0.00152 -0.00026 -0.00177 1.90072 A4 1.93380 0.00002 0.00056 0.00020 0.00077 1.93457 A5 1.93953 0.00001 -0.00003 -0.00028 -0.00030 1.93923 A6 1.87828 -0.00001 0.00008 0.00008 0.00016 1.87844 A7 1.89202 -0.00001 0.00036 0.00066 0.00103 1.89305 A8 1.93490 -0.00001 0.00010 -0.00016 -0.00005 1.93485 A9 1.88906 0.00001 -0.00172 -0.00060 -0.00233 1.88672 A10 1.92499 0.00001 0.00036 -0.00006 0.00031 1.92530 A11 1.85457 0.00001 0.00161 0.00002 0.00163 1.85621 A12 1.96514 -0.00001 -0.00065 0.00015 -0.00050 1.96464 A13 1.89547 -0.00003 -0.00046 -0.00022 -0.00069 1.89478 A14 1.93508 -0.00001 -0.00014 -0.00011 -0.00024 1.93484 A15 1.88288 0.00003 0.00096 0.00061 0.00156 1.88445 A16 1.92483 0.00002 -0.00018 0.00005 -0.00014 1.92469 A17 1.85737 0.00000 -0.00018 -0.00038 -0.00054 1.85682 A18 1.96521 -0.00002 0.00000 0.00003 0.00004 1.96524 A19 1.91280 -0.00002 0.00016 0.00019 0.00033 1.91313 A20 1.93487 0.00004 0.00027 -0.00002 0.00025 1.93512 A21 1.93814 0.00002 0.00038 -0.00002 0.00036 1.93850 A22 1.90100 -0.00003 -0.00124 -0.00078 -0.00202 1.89898 A23 1.89753 0.00000 0.00069 0.00051 0.00122 1.89875 A24 1.87857 0.00000 -0.00029 0.00011 -0.00018 1.87839 A25 1.92382 -0.00001 0.00008 0.00019 0.00028 1.92409 A26 1.91107 0.00004 0.00052 0.00040 0.00092 1.91199 A27 1.95213 -0.00006 -0.00078 0.00023 -0.00055 1.95158 A28 1.93977 0.00000 -0.00011 0.00029 0.00019 1.93996 A29 1.91607 -0.00004 0.00001 -0.00110 -0.00109 1.91498 A30 1.81895 0.00007 0.00027 -0.00002 0.00027 1.81922 A31 1.91373 0.00001 0.00000 -0.00056 -0.00056 1.91317 A32 1.92449 0.00001 -0.00003 -0.00033 -0.00036 1.92413 A33 1.95092 -0.00005 -0.00026 0.00034 0.00008 1.95101 A34 1.93959 -0.00001 0.00063 -0.00011 0.00053 1.94012 A35 1.81766 0.00008 0.00056 0.00025 0.00081 1.81847 A36 1.91532 -0.00003 -0.00086 0.00043 -0.00043 1.91489 A37 2.12313 -0.00004 -0.00086 0.00034 -0.00049 2.12264 A38 1.99883 0.00000 -0.00044 0.00022 -0.00024 1.99860 A39 2.16067 0.00005 0.00128 -0.00050 0.00080 2.16147 A40 1.99919 -0.00002 -0.00002 -0.00012 -0.00014 1.99905 A41 2.12334 -0.00004 -0.00189 0.00066 -0.00118 2.12216 A42 2.16027 0.00007 0.00177 -0.00052 0.00129 2.16156 A43 1.84582 -0.00009 -0.00039 0.00004 -0.00032 1.84550 A44 1.84387 -0.00009 0.00023 0.00076 0.00097 1.84484 A45 1.86427 0.00006 0.00053 0.00018 0.00071 1.86498 A46 1.92839 -0.00003 0.00083 -0.00073 0.00011 1.92850 A47 1.90876 0.00007 -0.00026 0.00110 0.00083 1.90959 A48 1.92868 0.00002 0.00023 -0.00053 -0.00031 1.92838 A49 1.91037 -0.00012 -0.00059 -0.00041 -0.00099 1.90937 A50 1.92241 0.00001 -0.00072 0.00040 -0.00033 1.92209 D1 -1.06590 0.00002 0.00498 0.00272 0.00771 -1.05819 D2 3.10199 0.00002 0.00424 0.00246 0.00670 3.10869 D3 0.93868 0.00003 0.00617 0.00277 0.00894 0.94762 D4 1.04910 0.00004 0.00624 0.00313 0.00938 1.05848 D5 -1.06620 0.00004 0.00550 0.00287 0.00837 -1.05782 D6 3.05368 0.00005 0.00743 0.00319 0.01062 3.06429 D7 3.09031 0.00002 0.00632 0.00331 0.00964 3.09995 D8 0.97502 0.00002 0.00558 0.00305 0.00863 0.98365 D9 -1.18829 0.00003 0.00751 0.00336 0.01087 -1.17742 D10 0.01831 -0.00003 -0.00776 -0.00375 -0.01150 0.00681 D11 2.11728 -0.00006 -0.00903 -0.00460 -0.01363 2.10365 D12 -2.07843 -0.00003 -0.00897 -0.00450 -0.01346 -2.09189 D13 -2.07291 -0.00003 -0.00957 -0.00428 -0.01385 -2.08676 D14 0.02606 -0.00006 -0.01084 -0.00514 -0.01598 0.01008 D15 2.11354 -0.00003 -0.01078 -0.00503 -0.01581 2.09773 D16 2.12295 -0.00004 -0.01003 -0.00433 -0.01436 2.10859 D17 -2.06126 -0.00008 -0.01130 -0.00519 -0.01650 -2.07776 D18 0.02622 -0.00004 -0.01124 -0.00509 -0.01632 0.00990 D19 -3.09700 0.00005 0.00407 0.00147 0.00553 -3.09147 D20 1.04709 0.00003 0.00380 0.00071 0.00451 1.05160 D21 -0.96010 -0.00005 0.00360 0.00036 0.00395 -0.95615 D22 -0.97561 0.00004 0.00465 0.00167 0.00631 -0.96929 D23 -3.11470 0.00001 0.00438 0.00091 0.00529 -3.10940 D24 1.16129 -0.00006 0.00417 0.00056 0.00473 1.16602 D25 1.15915 0.00004 0.00507 0.00183 0.00690 1.16606 D26 -0.97994 0.00001 0.00480 0.00108 0.00588 -0.97405 D27 -2.98713 -0.00006 0.00460 0.00072 0.00532 -2.98181 D28 -1.00312 -0.00003 -0.00067 -0.00021 -0.00087 -1.00399 D29 2.10964 0.00004 -0.00217 0.00035 -0.00180 2.10784 D30 1.02591 -0.00003 -0.00026 0.00028 0.00001 1.02592 D31 -2.14452 0.00004 -0.00176 0.00084 -0.00091 -2.14543 D32 3.13501 -0.00002 0.00086 0.00031 0.00117 3.13619 D33 -0.03542 0.00006 -0.00063 0.00087 0.00025 -0.03517 D34 1.04115 0.00001 0.00477 0.00265 0.00742 1.04857 D35 -1.07834 0.00000 0.00512 0.00305 0.00817 -1.07017 D36 -3.12070 0.00002 0.00577 0.00307 0.00883 -3.11186 D37 -3.12460 0.00002 0.00415 0.00250 0.00666 -3.11795 D38 1.03909 0.00001 0.00450 0.00290 0.00740 1.04650 D39 -1.00326 0.00003 0.00515 0.00292 0.00806 -0.99520 D40 -0.96527 0.00001 0.00471 0.00289 0.00760 -0.95767 D41 -3.08476 0.00000 0.00507 0.00328 0.00835 -3.07641 D42 1.15607 0.00002 0.00571 0.00330 0.00901 1.16508 D43 -1.05861 -0.00002 0.00340 0.00089 0.00430 -1.05431 D44 3.08350 -0.00002 0.00262 0.00162 0.00425 3.08775 D45 0.94793 0.00005 0.00393 0.00106 0.00499 0.95292 D46 3.10086 -0.00001 0.00398 0.00114 0.00512 3.10598 D47 0.95979 -0.00001 0.00321 0.00186 0.00507 0.96486 D48 -1.17579 0.00006 0.00451 0.00130 0.00582 -1.16997 D49 0.96437 0.00000 0.00419 0.00130 0.00550 0.96987 D50 -1.17670 0.00000 0.00342 0.00203 0.00545 -1.17126 D51 2.97091 0.00007 0.00473 0.00147 0.00619 2.97710 D52 -2.10353 -0.00005 0.00020 -0.00201 -0.00182 -2.10534 D53 1.00384 0.00000 0.00090 -0.00028 0.00061 1.00445 D54 2.14823 -0.00003 0.00036 -0.00186 -0.00150 2.14673 D55 -1.02759 0.00002 0.00106 -0.00014 0.00093 -1.02666 D56 0.03745 -0.00005 0.00070 -0.00169 -0.00099 0.03645 D57 -3.13838 0.00000 0.00140 0.00003 0.00144 -3.13694 D58 0.01103 -0.00001 -0.00620 -0.00176 -0.00795 0.00307 D59 2.14311 0.00000 -0.00582 -0.00262 -0.00844 2.13467 D60 -2.07907 0.00001 -0.00620 -0.00202 -0.00822 -2.08729 D61 -2.11853 -0.00002 -0.00658 -0.00247 -0.00905 -2.12758 D62 0.01356 -0.00002 -0.00620 -0.00333 -0.00953 0.00403 D63 2.07456 -0.00001 -0.00658 -0.00273 -0.00931 2.06525 D64 2.10194 -0.00002 -0.00670 -0.00131 -0.00800 2.09394 D65 -2.04916 -0.00001 -0.00632 -0.00217 -0.00849 -2.05765 D66 0.01184 0.00000 -0.00670 -0.00157 -0.00827 0.00357 D67 2.42614 0.00004 0.00502 0.00095 0.00596 2.43210 D68 -1.71573 -0.00004 0.00459 0.00057 0.00517 -1.71057 D69 0.36318 -0.00002 0.00462 0.00036 0.00499 0.36817 D70 -2.44729 0.00001 0.00630 0.00244 0.00875 -2.43855 D71 -0.38254 0.00003 0.00650 0.00210 0.00860 -0.37394 D72 1.69507 0.00005 0.00713 0.00232 0.00945 1.70453 D73 0.00434 0.00001 -0.00213 -0.00071 -0.00284 0.00149 D74 -3.10772 -0.00006 -0.00057 -0.00131 -0.00185 -3.10957 D75 3.11086 0.00006 -0.00144 0.00107 -0.00038 3.11048 D76 -0.00120 -0.00001 0.00013 0.00048 0.00062 -0.00058 D77 -0.63012 0.00003 -0.00079 0.00112 0.00034 -0.62978 D78 1.46841 0.00007 0.00029 0.00017 0.00046 1.46887 D79 -2.69591 0.00011 -0.00025 0.00092 0.00067 -2.69524 D80 0.63810 -0.00003 -0.00392 -0.00201 -0.00592 0.63217 D81 -1.46024 -0.00004 -0.00539 -0.00094 -0.00632 -1.46656 D82 2.70283 0.00002 -0.00425 -0.00082 -0.00506 2.69777 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.023540 0.001800 NO RMS Displacement 0.005978 0.001200 NO Predicted change in Energy=-4.992126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864664 3.018253 0.031976 2 6 0 -0.311663 3.035432 0.112480 3 6 0 -1.200151 5.464730 -0.124442 4 6 0 -2.396156 4.471249 -0.103745 5 1 0 -2.163485 2.413211 -0.827164 6 1 0 -2.260749 2.536221 0.930373 7 1 0 -2.969751 4.591410 -1.025767 8 1 0 -3.053858 4.728974 0.731409 9 6 0 0.238192 3.662595 -1.186094 10 1 0 1.335650 3.642635 -1.182404 11 6 0 -0.298843 5.123431 -1.329556 12 1 0 0.526352 5.843571 -1.402691 13 1 0 -1.552950 6.497407 -0.195491 14 1 0 0.082747 2.023704 0.242024 15 6 0 -0.365642 5.218187 1.117299 16 1 0 -0.191356 6.000027 1.850638 17 6 0 0.091330 3.965750 1.239763 18 1 0 0.678955 3.616022 2.083473 19 8 0 -0.252923 2.991372 -2.350145 20 8 0 -1.035729 5.107425 -2.556153 21 6 0 -0.538505 4.007498 -3.285842 22 1 0 0.375565 4.291805 -3.839841 23 1 0 -1.305791 3.656127 -3.981014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555181 0.000000 3 C 2.539939 2.597504 0.000000 4 C 1.553094 2.540361 1.554948 0.000000 5 H 1.092471 2.167794 3.276217 2.193853 0.000000 6 H 1.093780 2.171888 3.288414 2.198197 1.764519 7 H 2.194279 3.283611 2.169460 1.092508 2.331107 8 H 2.197716 3.281888 2.170265 1.093836 2.929961 9 C 2.514135 1.543362 2.538430 2.960607 2.730905 10 H 3.479451 2.181527 3.296907 3.971962 3.725805 11 C 2.955899 2.537592 1.543094 2.515288 3.327849 12 H 3.969590 3.299038 2.181342 3.480170 4.397024 13 H 3.500488 3.690651 1.093589 2.196527 4.177609 14 H 2.196738 1.093589 3.690635 3.500714 2.518022 15 C 2.874840 2.403538 1.516282 2.484322 3.857599 16 H 3.872785 3.438675 2.281480 3.319325 4.891336 17 C 2.486446 1.516134 2.403315 2.871957 3.430271 18 H 3.322042 2.281058 3.438553 3.869321 4.242408 19 O 2.876270 2.463719 3.459551 3.439447 2.510774 20 O 3.427854 3.455289 2.463314 2.875723 3.394116 21 C 3.707455 3.541887 3.543409 3.713714 3.350733 22 H 4.650971 4.203760 4.202716 4.655432 4.364873 23 H 4.101623 4.257962 4.260909 4.109322 3.496748 6 7 8 9 10 6 H 0.000000 7 H 2.924547 0.000000 8 H 2.340251 1.764559 0.000000 9 C 3.463070 3.343546 3.956207 0.000000 10 H 4.315329 4.411483 4.910253 1.097645 0.000000 11 C 3.956010 2.740270 3.463132 1.563020 2.210425 12 H 4.914233 3.732655 4.314465 2.210567 2.355336 13 H 4.178462 2.515851 2.497844 3.496519 4.179441 14 H 2.495691 4.185470 4.170884 2.179369 2.493933 15 C 3.289273 3.430301 2.759483 2.844311 3.265791 16 H 4.138505 4.239975 3.325983 3.856143 4.133810 17 C 2.769757 3.859313 3.276148 2.449133 2.742194 18 H 3.337284 4.892015 4.123182 3.299471 3.331353 19 O 3.873025 3.419832 4.512258 1.430647 2.076373 20 O 4.501958 2.519681 3.876098 2.363783 3.107447 21 C 4.786152 3.370438 4.794355 2.265207 2.840780 22 H 5.726008 4.381771 5.731351 2.730779 2.899165 23 H 5.127169 3.518096 5.139423 3.193040 3.848325 11 12 13 14 15 11 C 0.000000 12 H 1.097678 0.000000 13 H 2.178691 2.491652 0.000000 14 H 3.496253 4.182494 4.783403 0.000000 15 C 2.449601 2.745379 2.183924 3.342437 0.000000 16 H 3.300547 3.335226 2.507582 4.298130 1.086018 17 C 2.844972 3.270783 3.342589 2.183369 1.338813 18 H 3.857090 4.139879 4.298541 2.506367 2.142804 19 O 2.364188 3.104832 4.315656 2.787184 4.122449 20 O 1.431012 2.076651 2.787882 4.311626 3.735711 21 C 2.264906 2.837489 4.096219 4.094782 4.569826 22 H 2.729095 2.893167 4.676017 4.678851 5.097138 23 H 3.193298 3.845699 4.739635 4.735704 5.414491 16 17 18 19 20 16 H 0.000000 17 C 2.142746 0.000000 18 H 2.548555 1.086029 0.000000 19 O 5.167434 3.735688 4.573353 0.000000 20 O 4.574878 4.121003 5.166290 2.265592 0.000000 21 C 5.520336 4.569414 5.519512 1.410532 1.410503 22 H 5.968331 5.097988 5.969454 2.074926 2.074811 23 H 6.383102 5.413347 6.381130 2.051868 2.051689 21 22 23 21 C 0.000000 22 H 1.106015 0.000000 23 H 1.093367 1.803045 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850894 -0.771072 1.417124 2 6 0 0.811545 -1.299510 -0.044995 3 6 0 0.815452 1.297969 -0.055664 4 6 0 0.859189 0.781986 1.410525 5 1 0 -0.022787 -1.152856 1.950428 6 1 0 1.741281 -1.167656 1.913397 7 1 0 -0.004783 1.178181 1.949186 8 1 0 1.758927 1.172454 1.894759 9 6 0 -0.478576 -0.783410 -0.716707 10 1 0 -0.561543 -1.181870 -1.736104 11 6 0 -0.476998 0.779604 -0.720502 12 1 0 -0.563272 1.173459 -1.741449 13 1 0 0.844682 2.390776 -0.084906 14 1 0 0.838728 -2.392581 -0.064841 15 6 0 1.968252 0.663848 -0.809358 16 1 0 2.738905 1.265458 -1.282214 17 6 0 1.966638 -0.674949 -0.802851 18 1 0 2.735524 -1.283067 -1.270253 19 8 0 -1.645203 -1.132167 0.034358 20 8 0 -1.640747 1.133420 0.033354 21 6 0 -2.482253 0.002276 -0.010211 22 1 0 -3.084244 0.003136 -0.938046 23 1 0 -3.138677 0.004098 0.864178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0498069 1.1566438 1.0541610 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.5382934785 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003991 0.000044 -0.001217 Ang= -0.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.604887591 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033736 0.000035983 -0.000060952 2 6 -0.000029281 -0.000091397 0.000134754 3 6 -0.000018342 0.000118249 0.000157419 4 6 -0.000056151 -0.000066140 -0.000001687 5 1 -0.000020577 -0.000039201 0.000017637 6 1 0.000030243 0.000028392 0.000018954 7 1 0.000059587 0.000009586 -0.000021855 8 1 -0.000015200 0.000006018 -0.000037441 9 6 0.000034410 0.000242189 -0.000040289 10 1 -0.000015488 -0.000038267 0.000024560 11 6 0.000042908 -0.000199084 -0.000267336 12 1 -0.000016485 0.000007102 0.000018904 13 1 -0.000036967 -0.000015054 0.000039858 14 1 -0.000040432 -0.000014426 -0.000051107 15 6 -0.000110420 0.000011873 -0.000026176 16 1 0.000092478 0.000006929 -0.000035594 17 6 -0.000065517 -0.000109278 0.000030811 18 1 0.000069083 0.000078158 -0.000025135 19 8 0.000011692 -0.000093968 0.000005518 20 8 0.000028269 0.000044830 0.000087480 21 6 0.000096304 0.000132950 -0.000019553 22 1 -0.000040024 -0.000038812 0.000001821 23 1 -0.000033828 -0.000016632 0.000049410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267336 RMS 0.000074276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127732 RMS 0.000028174 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 9 10 11 12 13 14 DE= -9.00D-06 DEPred=-4.99D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-02 DXNew= 4.2233D+00 2.1073D-01 Trust test= 1.80D+00 RLast= 7.02D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00144 0.00693 0.01233 0.01607 0.01908 Eigenvalues --- 0.02125 0.02603 0.03225 0.03655 0.03991 Eigenvalues --- 0.04588 0.04904 0.05038 0.05283 0.05436 Eigenvalues --- 0.05490 0.05702 0.06200 0.06719 0.07108 Eigenvalues --- 0.07991 0.08007 0.08077 0.08185 0.08880 Eigenvalues --- 0.09089 0.09376 0.09828 0.10265 0.11135 Eigenvalues --- 0.11631 0.12057 0.12403 0.15963 0.16222 Eigenvalues --- 0.16438 0.19383 0.23863 0.26103 0.26632 Eigenvalues --- 0.27046 0.28025 0.30516 0.30988 0.31360 Eigenvalues --- 0.31466 0.31558 0.31580 0.31582 0.31584 Eigenvalues --- 0.31604 0.31617 0.31688 0.31701 0.31854 Eigenvalues --- 0.33450 0.34276 0.34942 0.37210 0.37527 Eigenvalues --- 0.39879 0.40435 0.50677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.39948504D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54535 -0.57895 -0.14820 0.21373 -0.03193 Iteration 1 RMS(Cart)= 0.00300092 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93887 -0.00003 0.00025 -0.00022 0.00004 2.93891 R2 2.93492 0.00001 -0.00008 -0.00012 -0.00020 2.93472 R3 2.06447 0.00001 -0.00005 0.00007 0.00002 2.06449 R4 2.06695 -0.00001 0.00003 -0.00004 -0.00001 2.06694 R5 2.91653 0.00008 0.00000 0.00017 0.00016 2.91670 R6 2.06658 -0.00001 0.00001 -0.00006 -0.00005 2.06653 R7 2.86508 0.00000 0.00015 -0.00007 0.00008 2.86516 R8 2.93843 0.00003 0.00037 -0.00011 0.00026 2.93869 R9 2.91603 0.00013 0.00019 0.00045 0.00064 2.91667 R10 2.06658 0.00000 0.00003 -0.00008 -0.00005 2.06654 R11 2.86536 -0.00005 0.00004 -0.00019 -0.00015 2.86521 R12 2.06454 -0.00001 -0.00001 -0.00003 -0.00003 2.06451 R13 2.06705 -0.00002 -0.00005 -0.00002 -0.00007 2.06698 R14 2.07425 -0.00001 0.00008 -0.00006 0.00003 2.07428 R15 2.95368 -0.00008 -0.00076 -0.00001 -0.00077 2.95291 R16 2.70353 0.00000 0.00021 0.00001 0.00022 2.70375 R17 2.07431 -0.00001 -0.00015 0.00007 -0.00008 2.07423 R18 2.70422 -0.00012 -0.00009 -0.00017 -0.00026 2.70397 R19 2.05228 0.00000 0.00001 -0.00004 -0.00002 2.05225 R20 2.52999 0.00003 0.00005 -0.00006 -0.00001 2.52998 R21 2.05230 -0.00001 0.00004 -0.00009 -0.00005 2.05225 R22 2.66552 0.00003 -0.00004 -0.00010 -0.00014 2.66538 R23 2.66546 -0.00003 0.00039 -0.00012 0.00026 2.66573 R24 2.09007 -0.00004 -0.00006 -0.00002 -0.00008 2.08999 R25 2.06616 0.00000 0.00014 -0.00010 0.00004 2.06621 A1 1.91338 0.00001 -0.00022 0.00009 -0.00014 1.91324 A2 1.89649 -0.00001 0.00062 0.00024 0.00086 1.89736 A3 1.90072 -0.00001 -0.00077 -0.00019 -0.00097 1.89975 A4 1.93457 0.00001 0.00044 0.00000 0.00044 1.93501 A5 1.93923 -0.00001 -0.00011 -0.00015 -0.00026 1.93897 A6 1.87844 0.00000 0.00005 0.00001 0.00006 1.87850 A7 1.89305 -0.00002 0.00031 0.00002 0.00033 1.89339 A8 1.93485 -0.00001 -0.00023 -0.00001 -0.00024 1.93461 A9 1.88672 0.00003 -0.00062 0.00010 -0.00052 1.88621 A10 1.92530 0.00000 0.00027 -0.00020 0.00007 1.92537 A11 1.85621 -0.00003 0.00033 -0.00028 0.00004 1.85625 A12 1.96464 0.00002 -0.00004 0.00035 0.00031 1.96495 A13 1.89478 -0.00003 -0.00050 -0.00037 -0.00087 1.89391 A14 1.93484 0.00000 -0.00028 0.00000 -0.00029 1.93455 A15 1.88445 0.00003 0.00095 0.00051 0.00146 1.88590 A16 1.92469 0.00002 0.00018 0.00011 0.00029 1.92498 A17 1.85682 -0.00002 -0.00046 -0.00026 -0.00071 1.85611 A18 1.96524 0.00000 0.00010 -0.00001 0.00009 1.96533 A19 1.91313 -0.00001 0.00014 0.00005 0.00019 1.91331 A20 1.93512 0.00002 0.00024 -0.00022 0.00002 1.93515 A21 1.93850 0.00000 0.00019 0.00012 0.00031 1.93881 A22 1.89898 -0.00002 -0.00097 -0.00026 -0.00124 1.89774 A23 1.89875 0.00000 0.00037 0.00029 0.00066 1.89941 A24 1.87839 0.00000 0.00001 0.00002 0.00003 1.87841 A25 1.92409 -0.00002 -0.00009 -0.00010 -0.00020 1.92389 A26 1.91199 0.00003 0.00040 0.00016 0.00055 1.91254 A27 1.95158 -0.00004 -0.00030 -0.00024 -0.00054 1.95104 A28 1.93996 0.00002 0.00030 0.00011 0.00042 1.94037 A29 1.91498 0.00001 -0.00047 0.00032 -0.00016 1.91482 A30 1.81922 0.00000 0.00019 -0.00025 -0.00006 1.81916 A31 1.91317 -0.00001 -0.00019 -0.00017 -0.00037 1.91280 A32 1.92413 -0.00001 -0.00018 -0.00020 -0.00037 1.92376 A33 1.95101 -0.00003 -0.00029 0.00026 -0.00003 1.95098 A34 1.94012 0.00000 0.00045 -0.00019 0.00026 1.94038 A35 1.81847 0.00005 0.00045 0.00010 0.00055 1.81901 A36 1.91489 0.00000 -0.00020 0.00021 0.00001 1.91490 A37 2.12264 0.00002 -0.00027 0.00029 0.00002 2.12266 A38 1.99860 0.00002 -0.00003 0.00011 0.00008 1.99868 A39 2.16147 -0.00004 0.00038 -0.00039 0.00000 2.16147 A40 1.99905 -0.00001 -0.00008 0.00000 -0.00007 1.99899 A41 2.12216 0.00007 -0.00044 0.00053 0.00010 2.12226 A42 2.16156 -0.00006 0.00054 -0.00053 0.00002 2.16158 A43 1.84550 -0.00005 -0.00022 -0.00001 -0.00024 1.84526 A44 1.84484 -0.00002 0.00032 0.00008 0.00039 1.84523 A45 1.86498 0.00001 0.00042 -0.00017 0.00024 1.86522 A46 1.92850 0.00000 -0.00026 0.00054 0.00027 1.92878 A47 1.90959 -0.00004 0.00054 -0.00099 -0.00046 1.90913 A48 1.92838 0.00003 -0.00027 0.00062 0.00035 1.92873 A49 1.90937 -0.00002 -0.00040 -0.00007 -0.00047 1.90890 A50 1.92209 0.00002 0.00000 0.00006 0.00006 1.92214 D1 -1.05819 0.00001 0.00315 0.00082 0.00397 -1.05423 D2 3.10869 0.00002 0.00275 0.00106 0.00381 3.11250 D3 0.94762 -0.00003 0.00337 0.00055 0.00392 0.95154 D4 1.05848 0.00002 0.00393 0.00102 0.00496 1.06344 D5 -1.05782 0.00004 0.00354 0.00126 0.00480 -1.05302 D6 3.06429 -0.00001 0.00415 0.00076 0.00491 3.06921 D7 3.09995 0.00001 0.00391 0.00107 0.00498 3.10493 D8 0.98365 0.00003 0.00351 0.00131 0.00482 0.98847 D9 -1.17742 -0.00002 0.00413 0.00080 0.00493 -1.17249 D10 0.00681 -0.00001 -0.00464 -0.00121 -0.00586 0.00095 D11 2.10365 -0.00002 -0.00561 -0.00165 -0.00725 2.09639 D12 -2.09189 -0.00001 -0.00531 -0.00168 -0.00700 -2.09889 D13 -2.08676 -0.00001 -0.00554 -0.00157 -0.00712 -2.09388 D14 0.01008 -0.00003 -0.00651 -0.00200 -0.00851 0.00156 D15 2.09773 -0.00001 -0.00622 -0.00204 -0.00826 2.08947 D16 2.10859 -0.00002 -0.00582 -0.00149 -0.00732 2.10128 D17 -2.07776 -0.00003 -0.00679 -0.00192 -0.00871 -2.08647 D18 0.00990 -0.00001 -0.00650 -0.00196 -0.00846 0.00144 D19 -3.09147 0.00002 0.00223 0.00027 0.00250 -3.08897 D20 1.05160 0.00000 0.00165 0.00010 0.00174 1.05335 D21 -0.95615 0.00000 0.00135 0.00044 0.00179 -0.95436 D22 -0.96929 0.00000 0.00231 0.00015 0.00246 -0.96683 D23 -3.10940 -0.00002 0.00173 -0.00002 0.00171 -3.10770 D24 1.16602 -0.00002 0.00143 0.00032 0.00176 1.16778 D25 1.16606 0.00001 0.00263 0.00029 0.00291 1.16897 D26 -0.97405 -0.00001 0.00205 0.00011 0.00216 -0.97190 D27 -2.98181 -0.00001 0.00175 0.00046 0.00221 -2.97961 D28 -1.00399 0.00003 -0.00011 0.00039 0.00028 -1.00371 D29 2.10784 0.00006 0.00168 0.00044 0.00211 2.10995 D30 1.02592 0.00001 0.00011 0.00032 0.00044 1.02636 D31 -2.14543 0.00003 0.00190 0.00037 0.00227 -2.14316 D32 3.13619 0.00000 0.00064 0.00009 0.00074 3.13693 D33 -0.03517 0.00003 0.00243 0.00015 0.00257 -0.03260 D34 1.04857 0.00001 0.00308 0.00097 0.00405 1.05263 D35 -1.07017 0.00000 0.00331 0.00137 0.00468 -1.06549 D36 -3.11186 0.00001 0.00364 0.00133 0.00497 -3.10690 D37 -3.11795 0.00002 0.00280 0.00087 0.00367 -3.11427 D38 1.04650 0.00001 0.00303 0.00127 0.00430 1.05079 D39 -0.99520 0.00001 0.00336 0.00123 0.00459 -0.99061 D40 -0.95767 0.00004 0.00338 0.00120 0.00458 -0.95309 D41 -3.07641 0.00003 0.00361 0.00160 0.00521 -3.07120 D42 1.16508 0.00003 0.00394 0.00156 0.00549 1.17057 D43 -1.05431 -0.00001 0.00152 0.00004 0.00156 -1.05275 D44 3.08775 -0.00001 0.00120 0.00052 0.00172 3.08948 D45 0.95292 0.00002 0.00178 0.00021 0.00199 0.95491 D46 3.10598 -0.00001 0.00208 0.00021 0.00229 3.10828 D47 0.96486 0.00000 0.00176 0.00069 0.00246 0.96732 D48 -1.16997 0.00003 0.00234 0.00038 0.00272 -1.16725 D49 0.96987 0.00000 0.00214 0.00032 0.00246 0.97233 D50 -1.17126 0.00000 0.00182 0.00080 0.00262 -1.16863 D51 2.97710 0.00003 0.00241 0.00048 0.00289 2.97998 D52 -2.10534 -0.00006 -0.00305 -0.00102 -0.00406 -2.10941 D53 1.00445 -0.00004 -0.00014 -0.00032 -0.00047 1.00399 D54 2.14673 -0.00003 -0.00270 -0.00071 -0.00340 2.14333 D55 -1.02666 -0.00001 0.00021 -0.00001 0.00019 -1.02647 D56 0.03645 -0.00004 -0.00267 -0.00067 -0.00335 0.03311 D57 -3.13694 -0.00002 0.00023 0.00002 0.00025 -3.13669 D58 0.00307 0.00002 -0.00294 -0.00034 -0.00328 -0.00021 D59 2.13467 0.00000 -0.00300 -0.00083 -0.00383 2.13084 D60 -2.08729 0.00003 -0.00276 -0.00061 -0.00337 -2.09067 D61 -2.12758 0.00001 -0.00329 -0.00039 -0.00368 -2.13126 D62 0.00403 0.00000 -0.00335 -0.00088 -0.00423 -0.00020 D63 2.06525 0.00002 -0.00311 -0.00066 -0.00377 2.06147 D64 2.09394 -0.00001 -0.00299 -0.00068 -0.00367 2.09026 D65 -2.05765 -0.00003 -0.00305 -0.00117 -0.00422 -2.06187 D66 0.00357 0.00000 -0.00281 -0.00095 -0.00376 -0.00019 D67 2.43210 0.00001 0.00186 0.00090 0.00276 2.43486 D68 -1.71057 -0.00003 0.00120 0.00083 0.00203 -1.70854 D69 0.36817 0.00000 0.00143 0.00098 0.00241 0.37058 D70 -2.43855 -0.00001 0.00328 0.00058 0.00386 -2.43469 D71 -0.37394 -0.00001 0.00317 0.00056 0.00373 -0.37021 D72 1.70453 0.00002 0.00385 0.00050 0.00434 1.70887 D73 0.00149 0.00000 -0.00106 -0.00034 -0.00141 0.00008 D74 -3.10957 -0.00003 -0.00287 -0.00042 -0.00329 -3.11286 D75 3.11048 0.00003 0.00189 0.00038 0.00228 3.11276 D76 -0.00058 0.00000 0.00009 0.00031 0.00040 -0.00018 D77 -0.62978 0.00000 0.00057 -0.00067 -0.00009 -0.62988 D78 1.46887 0.00004 0.00035 0.00028 0.00063 1.46950 D79 -2.69524 0.00004 0.00053 0.00005 0.00057 -2.69466 D80 0.63217 0.00001 -0.00243 -0.00001 -0.00244 0.62974 D81 -1.46656 -0.00001 -0.00221 -0.00090 -0.00311 -1.46967 D82 2.69777 -0.00004 -0.00177 -0.00132 -0.00309 2.69468 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.013533 0.001800 NO RMS Displacement 0.003001 0.001200 NO Predicted change in Energy=-1.602591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864490 3.017437 0.033903 2 6 0 -0.311388 3.035209 0.112703 3 6 0 -1.200715 5.464224 -0.123951 4 6 0 -2.396159 4.469783 -0.106755 5 1 0 -2.165033 2.408413 -0.821829 6 1 0 -2.258586 2.539529 0.935369 7 1 0 -2.964529 4.588367 -1.032190 8 1 0 -3.058640 4.728526 0.724248 9 6 0 0.237308 3.662774 -1.186271 10 1 0 1.334743 3.640679 -1.184398 11 6 0 -0.297592 5.124081 -1.328467 12 1 0 0.528367 5.843583 -1.398547 13 1 0 -1.554394 6.496596 -0.194668 14 1 0 0.083300 2.023560 0.241796 15 6 0 -0.366538 5.217730 1.117926 16 1 0 -0.190652 6.000169 1.850224 17 6 0 0.091740 3.965722 1.239838 18 1 0 0.681836 3.616882 2.082159 19 8 0 -0.256867 2.992585 -2.349766 20 8 0 -1.032346 5.111563 -2.556225 21 6 0 -0.539288 4.009372 -3.285594 22 1 0 0.375168 4.289943 -3.840776 23 1 0 -1.308671 3.660308 -3.979642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555202 0.000000 3 C 2.540134 2.597503 0.000000 4 C 1.552985 2.540164 1.555087 0.000000 5 H 1.092480 2.168461 3.279470 2.194082 0.000000 6 H 1.093777 2.171189 3.285589 2.197914 1.764565 7 H 2.194188 3.280585 2.168655 1.092491 2.331447 8 H 2.197816 3.284617 2.170847 1.093798 2.927766 9 C 2.514525 1.543449 2.538042 2.958338 2.734498 10 H 3.479624 2.181470 3.298244 3.970939 3.728052 11 C 2.957899 2.537823 1.543433 2.514889 3.334497 12 H 3.970488 3.297882 2.181337 3.479785 4.403112 13 H 3.500421 3.690628 1.093563 2.196422 4.180843 14 H 2.196566 1.093562 3.690615 3.500459 2.516826 15 C 2.874065 2.403520 1.516202 2.485685 3.858690 16 H 3.872653 3.438683 2.281410 3.322064 4.892725 17 C 2.486033 1.516179 2.403304 2.873505 3.430555 18 H 3.322418 2.281139 3.438545 3.872058 4.242429 19 O 2.875230 2.463441 3.457470 3.433625 2.513353 20 O 3.433160 3.457484 2.463468 2.876069 3.405602 21 C 3.709333 3.542506 3.542607 3.710117 3.358013 22 H 4.652792 4.204248 4.204418 4.653548 4.371134 23 H 4.102531 4.258240 4.258183 4.103308 3.503196 6 7 8 9 10 6 H 0.000000 7 H 2.927009 0.000000 8 H 2.340164 1.764533 0.000000 9 C 3.463022 3.336499 3.955905 0.000000 10 H 4.314853 4.405113 4.912042 1.097659 0.000000 11 C 3.956053 2.736297 3.463161 1.562612 2.210375 12 H 4.912335 3.729625 4.314652 2.210363 2.355608 13 H 4.175075 2.516200 2.496644 3.496286 4.181260 14 H 2.496337 4.182170 4.173894 2.179476 2.493034 15 C 3.284194 3.430547 2.764365 2.844616 3.268354 16 H 4.133925 4.242156 3.333205 3.855757 4.135572 17 C 2.766001 3.858832 3.282164 2.449279 2.743652 18 H 3.334951 4.892743 4.131687 3.298840 3.331253 19 O 3.873532 3.407926 4.506993 1.430763 2.076375 20 O 4.506690 2.515899 3.874801 2.363850 3.106206 21 C 4.788836 3.360782 4.789901 2.265036 2.839534 22 H 5.728190 4.373875 5.729121 2.731070 2.898046 23 H 5.129895 3.505800 5.131283 3.192645 3.847261 11 12 13 14 15 11 C 0.000000 12 H 1.097635 0.000000 13 H 2.179185 2.492718 0.000000 14 H 3.496289 4.181075 4.783367 0.000000 15 C 2.449155 2.743206 2.183896 3.342556 0.000000 16 H 3.298946 3.331069 2.507551 4.298315 1.086005 17 C 2.844216 3.267733 3.342587 2.183610 1.338807 18 H 3.855294 4.134859 4.298536 2.506762 2.142789 19 O 2.363892 3.106380 4.313480 2.787637 4.121672 20 O 1.430877 2.076510 2.787077 4.313856 3.735499 21 C 2.265246 2.839923 4.095186 4.095553 4.569568 22 H 2.731316 2.898577 4.678315 4.678576 5.098984 23 H 3.192749 3.847525 4.736132 4.736779 5.412797 16 17 18 19 20 16 H 0.000000 17 C 2.142730 0.000000 18 H 2.548545 1.086005 0.000000 19 O 5.166223 3.735475 4.573059 0.000000 20 O 4.573276 4.121482 5.165955 2.265847 0.000000 21 C 5.519189 4.569424 5.518873 1.410458 1.410642 22 H 5.969297 5.098832 5.968937 2.075022 2.075145 23 H 6.380616 5.412707 6.380395 2.051498 2.051491 21 22 23 21 C 0.000000 22 H 1.105973 0.000000 23 H 1.093389 1.803063 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853695 -0.776719 1.414214 2 6 0 0.813527 -1.298838 -0.050174 3 6 0 0.813850 1.298664 -0.049848 4 6 0 0.854719 0.776266 1.414299 5 1 0 -0.016182 -1.165334 1.948822 6 1 0 1.747842 -1.171002 1.905529 7 1 0 -0.013772 1.166111 1.950286 8 1 0 1.750162 1.169161 1.904411 9 6 0 -0.477624 -0.781251 -0.718955 10 1 0 -0.561911 -1.177682 -1.739050 11 6 0 -0.477264 0.781361 -0.718883 12 1 0 -0.561158 1.177926 -1.738932 13 1 0 0.841819 2.391605 -0.073915 14 1 0 0.841887 -2.391761 -0.074544 15 6 0 1.967789 0.669362 -0.805673 16 1 0 2.736438 1.274073 -1.277806 17 6 0 1.967563 -0.669446 -0.805730 18 1 0 2.735866 -1.274472 -1.278023 19 8 0 -1.642892 -1.132718 0.033177 20 8 0 -1.642648 1.133128 0.033147 21 6 0 -2.481970 0.000180 -0.010187 22 1 0 -3.085393 0.000235 -0.937041 23 1 0 -3.136988 0.000383 0.865284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0495017 1.1567527 1.0543276 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.5452557789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001799 0.000102 -0.000597 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.604889885 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073550 0.000005616 -0.000000823 2 6 -0.000095555 -0.000018518 0.000107108 3 6 -0.000039825 0.000012964 0.000102731 4 6 0.000015287 0.000021548 0.000004965 5 1 -0.000001553 -0.000004366 0.000006928 6 1 -0.000002043 0.000002074 0.000006680 7 1 0.000015298 -0.000003350 -0.000007277 8 1 -0.000008243 -0.000001434 -0.000009119 9 6 0.000063885 -0.000024580 -0.000028042 10 1 -0.000009046 0.000003703 0.000017500 11 6 -0.000028357 0.000014757 -0.000134129 12 1 0.000001841 0.000002720 0.000006016 13 1 -0.000006654 0.000003280 0.000009554 14 1 -0.000008249 -0.000010504 -0.000032321 15 6 -0.000073880 0.000039437 -0.000063473 16 1 0.000041613 -0.000007315 0.000005838 17 6 -0.000000379 -0.000109551 -0.000032558 18 1 0.000020639 0.000051520 0.000018432 19 8 0.000036548 0.000005758 0.000030483 20 8 0.000081550 -0.000029431 0.000037770 21 6 -0.000057924 0.000058406 -0.000077689 22 1 -0.000021848 -0.000002537 0.000030102 23 1 0.000003347 -0.000010196 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134129 RMS 0.000041909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072462 RMS 0.000017375 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 9 10 11 12 13 14 15 DE= -2.29D-06 DEPred=-1.60D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.2233D+00 1.0858D-01 Trust test= 1.43D+00 RLast= 3.62D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00141 0.00668 0.01141 0.01287 0.01905 Eigenvalues --- 0.02124 0.02610 0.03230 0.03666 0.03991 Eigenvalues --- 0.04596 0.04908 0.05008 0.05288 0.05435 Eigenvalues --- 0.05487 0.05709 0.06217 0.06709 0.07141 Eigenvalues --- 0.07996 0.08026 0.08076 0.08197 0.08823 Eigenvalues --- 0.09095 0.09460 0.09840 0.10161 0.11141 Eigenvalues --- 0.11650 0.11998 0.12363 0.15948 0.16283 Eigenvalues --- 0.16336 0.19356 0.24546 0.26015 0.26376 Eigenvalues --- 0.27292 0.28157 0.30482 0.30968 0.31377 Eigenvalues --- 0.31466 0.31559 0.31573 0.31582 0.31586 Eigenvalues --- 0.31600 0.31619 0.31655 0.31692 0.31858 Eigenvalues --- 0.33491 0.34426 0.34767 0.37216 0.37426 Eigenvalues --- 0.39759 0.40822 0.50662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.09401592D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34358 -0.35581 -0.13379 0.20079 -0.05477 Iteration 1 RMS(Cart)= 0.00054883 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93891 -0.00006 -0.00008 -0.00015 -0.00023 2.93867 R2 2.93472 0.00002 -0.00006 0.00005 -0.00001 2.93471 R3 2.06449 0.00000 0.00002 -0.00002 0.00000 2.06448 R4 2.06694 0.00001 0.00000 0.00002 0.00002 2.06696 R5 2.91670 0.00006 0.00024 0.00007 0.00031 2.91700 R6 2.06653 0.00000 -0.00002 0.00002 0.00001 2.06654 R7 2.86516 -0.00003 -0.00004 -0.00009 -0.00013 2.86503 R8 2.93869 -0.00002 0.00005 -0.00011 -0.00006 2.93863 R9 2.91667 0.00007 0.00034 0.00006 0.00040 2.91707 R10 2.06654 0.00000 -0.00003 0.00004 0.00001 2.06655 R11 2.86521 -0.00005 -0.00007 -0.00011 -0.00018 2.86503 R12 2.06451 0.00000 -0.00003 0.00002 -0.00001 2.06450 R13 2.06698 0.00000 -0.00001 -0.00001 -0.00001 2.06697 R14 2.07428 -0.00001 -0.00002 -0.00001 -0.00003 2.07424 R15 2.95291 0.00003 -0.00014 0.00014 0.00000 2.95291 R16 2.70375 -0.00001 0.00009 -0.00009 0.00000 2.70375 R17 2.07423 0.00000 0.00002 -0.00001 0.00001 2.07424 R18 2.70397 -0.00005 -0.00009 -0.00018 -0.00027 2.70369 R19 2.05225 0.00001 0.00001 0.00001 0.00002 2.05227 R20 2.52998 0.00004 0.00001 0.00009 0.00009 2.53007 R21 2.05225 0.00001 -0.00001 0.00004 0.00003 2.05228 R22 2.66538 0.00005 0.00012 0.00003 0.00014 2.66552 R23 2.66573 -0.00003 -0.00001 -0.00007 -0.00009 2.66564 R24 2.08999 -0.00003 -0.00006 -0.00005 -0.00012 2.08987 R25 2.06621 0.00000 -0.00002 0.00003 0.00001 2.06622 A1 1.91324 0.00001 0.00003 0.00004 0.00008 1.91332 A2 1.89736 -0.00001 0.00008 0.00001 0.00009 1.89745 A3 1.89975 0.00000 -0.00010 -0.00001 -0.00011 1.89964 A4 1.93501 0.00000 0.00010 -0.00005 0.00005 1.93506 A5 1.93897 -0.00001 -0.00008 0.00002 -0.00006 1.93891 A6 1.87850 0.00000 -0.00002 -0.00002 -0.00004 1.87846 A7 1.89339 0.00001 0.00011 0.00006 0.00017 1.89356 A8 1.93461 0.00000 -0.00010 0.00006 -0.00005 1.93456 A9 1.88621 0.00000 0.00009 -0.00007 0.00003 1.88623 A10 1.92537 -0.00001 -0.00007 -0.00011 -0.00018 1.92519 A11 1.85625 -0.00002 -0.00025 -0.00006 -0.00031 1.85594 A12 1.96495 0.00002 0.00021 0.00011 0.00032 1.96528 A13 1.89391 0.00000 -0.00021 -0.00007 -0.00027 1.89363 A14 1.93455 0.00001 -0.00008 0.00008 -0.00001 1.93455 A15 1.88590 0.00000 0.00028 0.00007 0.00035 1.88626 A16 1.92498 0.00000 0.00012 -0.00002 0.00009 1.92508 A17 1.85611 -0.00001 -0.00013 -0.00010 -0.00023 1.85588 A18 1.96533 0.00001 0.00001 0.00003 0.00005 1.96538 A19 1.91331 0.00000 0.00000 0.00004 0.00004 1.91336 A20 1.93515 0.00000 -0.00001 -0.00006 -0.00007 1.93508 A21 1.93881 -0.00001 0.00006 0.00002 0.00007 1.93889 A22 1.89774 -0.00001 -0.00022 -0.00006 -0.00029 1.89746 A23 1.89941 0.00001 0.00012 0.00010 0.00022 1.89962 A24 1.87841 0.00000 0.00005 -0.00003 0.00002 1.87844 A25 1.92389 -0.00001 -0.00017 -0.00001 -0.00017 1.92372 A26 1.91254 0.00000 0.00010 0.00004 0.00014 1.91269 A27 1.95104 0.00001 0.00001 0.00001 0.00002 1.95106 A28 1.94037 0.00001 0.00014 -0.00009 0.00006 1.94043 A29 1.91482 0.00001 -0.00009 0.00011 0.00002 1.91484 A30 1.81916 -0.00002 0.00001 -0.00007 -0.00005 1.81911 A31 1.91280 -0.00002 -0.00011 -0.00004 -0.00014 1.91266 A32 1.92376 0.00000 -0.00007 -0.00006 -0.00013 1.92363 A33 1.95098 0.00001 0.00007 0.00001 0.00007 1.95105 A34 1.94038 0.00001 -0.00004 0.00004 0.00000 1.94038 A35 1.81901 0.00001 0.00008 0.00005 0.00013 1.81915 A36 1.91490 0.00000 0.00008 0.00000 0.00008 1.91498 A37 2.12266 0.00002 0.00011 0.00005 0.00016 2.12282 A38 1.99868 0.00002 0.00007 0.00010 0.00018 1.99885 A39 2.16147 -0.00004 -0.00015 -0.00015 -0.00031 2.16117 A40 1.99899 -0.00001 -0.00004 -0.00003 -0.00007 1.99891 A41 2.12226 0.00006 0.00029 0.00019 0.00048 2.12273 A42 2.16158 -0.00005 -0.00022 -0.00016 -0.00038 2.16120 A43 1.84526 0.00002 0.00011 0.00012 0.00024 1.84551 A44 1.84523 0.00004 0.00014 0.00015 0.00030 1.84553 A45 1.86522 -0.00003 0.00003 0.00004 0.00007 1.86529 A46 1.92878 0.00000 0.00003 -0.00018 -0.00016 1.92862 A47 1.90913 0.00001 -0.00016 0.00021 0.00005 1.90918 A48 1.92873 -0.00001 0.00022 -0.00038 -0.00016 1.92857 A49 1.90890 0.00003 -0.00022 0.00032 0.00010 1.90900 A50 1.92214 0.00001 0.00009 0.00001 0.00010 1.92224 D1 -1.05423 0.00001 0.00047 0.00034 0.00081 -1.05342 D2 3.11250 0.00001 0.00055 0.00040 0.00095 3.11345 D3 0.95154 -0.00001 0.00029 0.00027 0.00056 0.95210 D4 1.06344 0.00001 0.00066 0.00031 0.00097 1.06441 D5 -1.05302 0.00001 0.00074 0.00037 0.00111 -1.05191 D6 3.06921 -0.00001 0.00048 0.00024 0.00072 3.06993 D7 3.10493 0.00000 0.00062 0.00029 0.00091 3.10584 D8 0.98847 0.00001 0.00070 0.00035 0.00105 0.98952 D9 -1.17249 -0.00001 0.00044 0.00022 0.00066 -1.17183 D10 0.00095 0.00000 -0.00058 -0.00042 -0.00100 -0.00005 D11 2.09639 0.00000 -0.00086 -0.00051 -0.00138 2.09501 D12 -2.09889 0.00000 -0.00077 -0.00058 -0.00135 -2.10024 D13 -2.09388 0.00000 -0.00076 -0.00043 -0.00119 -2.09507 D14 0.00156 -0.00001 -0.00104 -0.00053 -0.00157 0.00000 D15 2.08947 0.00000 -0.00094 -0.00059 -0.00154 2.08793 D16 2.10128 0.00000 -0.00074 -0.00039 -0.00113 2.10015 D17 -2.08647 0.00000 -0.00102 -0.00048 -0.00150 -2.08797 D18 0.00144 0.00000 -0.00092 -0.00055 -0.00148 -0.00004 D19 -3.08897 -0.00001 -0.00004 -0.00011 -0.00015 -3.08912 D20 1.05335 -0.00001 -0.00018 -0.00002 -0.00020 1.05315 D21 -0.95436 0.00000 -0.00027 0.00003 -0.00024 -0.95460 D22 -0.96683 -0.00001 -0.00014 -0.00006 -0.00020 -0.96703 D23 -3.10770 -0.00001 -0.00028 0.00002 -0.00026 -3.10795 D24 1.16778 0.00000 -0.00037 0.00008 -0.00029 1.16749 D25 1.16897 -0.00001 -0.00008 -0.00003 -0.00011 1.16886 D26 -0.97190 -0.00001 -0.00022 0.00006 -0.00016 -0.97206 D27 -2.97961 0.00001 -0.00030 0.00011 -0.00020 -2.97980 D28 -1.00371 0.00001 0.00012 0.00002 0.00014 -1.00356 D29 2.10995 0.00001 0.00110 -0.00009 0.00101 2.11096 D30 1.02636 0.00001 0.00018 0.00003 0.00021 1.02657 D31 -2.14316 0.00001 0.00115 -0.00008 0.00107 -2.14210 D32 3.13693 0.00000 0.00005 -0.00008 -0.00003 3.13690 D33 -0.03260 0.00000 0.00102 -0.00019 0.00084 -0.03176 D34 1.05263 0.00000 0.00050 0.00029 0.00080 1.05343 D35 -1.06549 0.00000 0.00065 0.00038 0.00104 -1.06445 D36 -3.10690 0.00000 0.00065 0.00040 0.00105 -3.10585 D37 -3.11427 0.00001 0.00046 0.00027 0.00073 -3.11354 D38 1.05079 0.00001 0.00061 0.00036 0.00097 1.05177 D39 -0.99061 0.00000 0.00061 0.00038 0.00099 -0.98963 D40 -0.95309 0.00002 0.00061 0.00041 0.00103 -0.95206 D41 -3.07120 0.00001 0.00076 0.00050 0.00126 -3.06994 D42 1.17057 0.00001 0.00076 0.00052 0.00128 1.17185 D43 -1.05275 0.00000 -0.00018 0.00008 -0.00011 -1.05285 D44 3.08948 0.00001 -0.00001 0.00009 0.00008 3.08956 D45 0.95491 0.00001 -0.00011 0.00012 0.00001 0.95492 D46 3.10828 0.00000 -0.00002 0.00004 0.00002 3.10829 D47 0.96732 0.00000 0.00015 0.00005 0.00020 0.96752 D48 -1.16725 0.00000 0.00005 0.00008 0.00014 -1.16712 D49 0.97233 0.00000 -0.00002 0.00007 0.00005 0.97238 D50 -1.16863 0.00000 0.00015 0.00008 0.00024 -1.16840 D51 2.97998 0.00000 0.00005 0.00012 0.00017 2.98016 D52 -2.10941 -0.00002 -0.00135 -0.00016 -0.00151 -2.11092 D53 1.00399 -0.00002 -0.00024 -0.00013 -0.00037 1.00361 D54 2.14333 -0.00002 -0.00119 -0.00006 -0.00125 2.14208 D55 -1.02647 -0.00001 -0.00007 -0.00004 -0.00011 -1.02658 D56 0.03311 -0.00001 -0.00125 0.00001 -0.00124 0.03187 D57 -3.13669 -0.00001 -0.00014 0.00004 -0.00010 -3.13679 D58 -0.00021 0.00001 0.00013 -0.00012 0.00001 -0.00021 D59 2.13084 0.00000 -0.00006 -0.00020 -0.00026 2.13059 D60 -2.09067 0.00000 0.00006 -0.00015 -0.00008 -2.09075 D61 -2.13126 0.00001 0.00017 -0.00008 0.00009 -2.13117 D62 -0.00020 0.00000 -0.00002 -0.00015 -0.00017 -0.00038 D63 2.06147 0.00000 0.00011 -0.00011 0.00000 2.06147 D64 2.09026 0.00001 0.00020 -0.00013 0.00007 2.09033 D65 -2.06187 0.00000 0.00001 -0.00020 -0.00019 -2.06206 D66 -0.00019 0.00000 0.00014 -0.00016 -0.00002 -0.00021 D67 2.43486 -0.00001 -0.00028 -0.00008 -0.00036 2.43450 D68 -1.70854 -0.00001 -0.00055 -0.00001 -0.00056 -1.70909 D69 0.37058 -0.00001 -0.00041 -0.00010 -0.00051 0.37007 D70 -2.43469 0.00000 0.00022 0.00034 0.00056 -2.43413 D71 -0.37021 -0.00001 0.00017 0.00033 0.00050 -0.36971 D72 1.70887 0.00000 0.00020 0.00041 0.00061 1.70948 D73 0.00008 0.00000 -0.00008 -0.00004 -0.00013 -0.00004 D74 -3.11286 -0.00001 -0.00109 0.00006 -0.00103 -3.11389 D75 3.11276 0.00000 0.00106 -0.00001 0.00105 3.11381 D76 -0.00018 0.00000 0.00006 0.00009 0.00015 -0.00003 D77 -0.62988 0.00002 0.00059 0.00033 0.00092 -0.62895 D78 1.46950 -0.00001 0.00090 -0.00022 0.00068 1.47018 D79 -2.69466 0.00000 0.00092 -0.00018 0.00074 -2.69393 D80 0.62974 -0.00001 -0.00048 -0.00044 -0.00092 0.62881 D81 -1.46967 0.00001 -0.00066 -0.00002 -0.00068 -1.47036 D82 2.69468 -0.00001 -0.00077 0.00000 -0.00077 2.69391 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002605 0.001800 NO RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-2.193948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864567 3.017350 0.034188 2 6 0 -0.311579 3.035023 0.112837 3 6 0 -1.200919 5.464176 -0.123729 4 6 0 -2.396230 4.469613 -0.107287 5 1 0 -2.165334 2.407731 -0.821039 6 1 0 -2.258523 2.540078 0.936067 7 1 0 -2.963490 4.587945 -1.033428 8 1 0 -3.059717 4.728464 0.722869 9 6 0 0.237335 3.662878 -1.186097 10 1 0 1.334751 3.640697 -1.183922 11 6 0 -0.297492 5.124208 -1.328337 12 1 0 0.528507 5.843714 -1.397967 13 1 0 -1.554699 6.496531 -0.194259 14 1 0 0.083029 2.023288 0.241532 15 6 0 -0.366659 5.217517 1.117945 16 1 0 -0.189717 6.000044 1.849907 17 6 0 0.091735 3.965497 1.239844 18 1 0 0.682676 3.617324 2.081867 19 8 0 -0.256593 2.992835 -2.349783 20 8 0 -1.031881 5.111980 -2.556147 21 6 0 -0.539501 4.009601 -3.285600 22 1 0 0.374717 4.289992 -3.841142 23 1 0 -1.309275 3.660550 -3.979229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555079 0.000000 3 C 2.540142 2.597628 0.000000 4 C 1.552981 2.540133 1.555054 0.000000 5 H 1.092478 2.168416 3.279969 2.194109 0.000000 6 H 1.093790 2.171007 3.285124 2.197876 1.764546 7 H 2.194129 3.279958 2.168407 1.092485 2.331415 8 H 2.197858 3.285140 2.170975 1.093791 2.927350 9 C 2.514716 1.543612 2.538085 2.958094 2.735230 10 H 3.479653 2.181473 3.298288 3.970701 3.728604 11 C 2.958217 2.538085 1.543645 2.514788 3.335482 12 H 3.970667 3.298032 2.181432 3.479668 4.404044 13 H 3.500416 3.690758 1.093569 2.196392 4.181390 14 H 2.196425 1.093565 3.690751 3.500415 2.516345 15 C 2.873846 2.403446 1.516108 2.485902 3.858728 16 H 3.872780 3.438547 2.281430 3.322879 4.893029 17 C 2.485902 1.516110 2.403398 2.873824 3.430486 18 H 3.322861 2.281380 3.438523 3.872784 4.242775 19 O 2.875673 2.463595 3.457542 3.433323 2.514498 20 O 3.433755 3.457754 2.463590 2.875934 3.407093 21 C 3.709630 3.542757 3.542696 3.709546 3.359075 22 H 4.653192 4.204748 4.204818 4.653180 4.372162 23 H 4.102386 4.258132 4.257897 4.102193 3.503792 6 7 8 9 10 6 H 0.000000 7 H 2.927396 0.000000 8 H 2.340170 1.764535 0.000000 9 C 3.463174 3.335317 3.956031 0.000000 10 H 4.314781 4.403953 4.912274 1.097642 0.000000 11 C 3.956122 2.735342 3.463228 1.562613 2.210402 12 H 4.912154 3.728791 4.314751 2.210365 2.355658 13 H 4.174509 2.516267 2.496451 3.496386 4.181404 14 H 2.496461 4.181419 4.174508 2.179493 2.492937 15 C 3.283428 3.430495 2.765469 2.844349 3.267988 16 H 4.133573 4.242813 3.335271 3.855131 4.134565 17 C 2.765468 3.858706 3.283449 2.449075 2.743214 18 H 3.335261 4.893025 4.133644 3.298483 3.330333 19 O 3.874213 3.406532 4.506784 1.430765 2.076375 20 O 4.507204 2.514836 3.874423 2.363862 3.106223 21 C 4.789260 3.358941 4.789163 2.265304 2.840064 22 H 5.728690 4.372146 5.728682 2.731558 2.898977 23 H 5.129977 3.503460 5.129738 3.192741 3.847728 11 12 13 14 15 11 C 0.000000 12 H 1.097638 0.000000 13 H 2.179443 2.492956 0.000000 14 H 3.496425 4.181155 4.783510 0.000000 15 C 2.449038 2.742856 2.183849 3.342666 0.000000 16 H 3.298475 3.330010 2.507646 4.298354 1.086014 17 C 2.844233 3.267493 3.342683 2.183776 1.338857 18 H 3.854986 4.133984 4.298421 2.507461 2.142631 19 O 2.363848 3.106420 4.313612 2.787521 4.121463 20 O 1.430732 2.076445 2.787263 4.313936 3.735319 21 C 2.265347 2.840382 4.095344 4.095564 4.569480 22 H 2.731661 2.899449 4.678805 4.678809 5.099263 23 H 3.192684 3.847929 4.735929 4.736450 5.412379 16 17 18 19 20 16 H 0.000000 17 C 2.142608 0.000000 18 H 2.547985 1.086019 0.000000 19 O 5.165769 3.735348 4.572935 0.000000 20 O 4.572878 4.121466 5.165740 2.265929 0.000000 21 C 5.518845 4.569469 5.518813 1.410533 1.410596 22 H 5.969162 5.099196 5.969033 2.074927 2.074944 23 H 6.380084 5.412443 6.380174 2.051604 2.051526 21 22 23 21 C 0.000000 22 H 1.105912 0.000000 23 H 1.093394 1.803080 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854179 -0.776830 1.414183 2 6 0 0.813901 -1.298800 -0.050124 3 6 0 0.813777 1.298828 -0.049488 4 6 0 0.854058 0.776151 1.414540 5 1 0 -0.015111 -1.166225 1.949174 6 1 0 1.748877 -1.170481 1.905029 7 1 0 -0.015292 1.165190 1.949705 8 1 0 1.748686 1.169689 1.905607 9 6 0 -0.477350 -0.781199 -0.719079 10 1 0 -0.561306 -1.177612 -1.739190 11 6 0 -0.477365 0.781413 -0.718871 12 1 0 -0.560947 1.178046 -1.738923 13 1 0 0.841707 2.391781 -0.073319 14 1 0 0.842091 -2.391729 -0.074519 15 6 0 1.967591 0.669705 -0.805466 16 1 0 2.735680 1.274393 -1.278559 17 6 0 1.967623 -0.669151 -0.805807 18 1 0 2.735714 -1.273591 -1.279227 19 8 0 -1.642706 -1.132944 0.032790 20 8 0 -1.642846 1.132985 0.032825 21 6 0 -2.481977 -0.000069 -0.009918 22 1 0 -3.085798 -0.000069 -0.936440 23 1 0 -3.136503 -0.000014 0.865927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0493398 1.1567545 1.0543414 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.5405840881 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000011 -0.000085 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.604890184 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036304 -0.000003155 0.000003311 2 6 -0.000042495 0.000005625 0.000036082 3 6 -0.000014738 -0.000012916 0.000028112 4 6 0.000017253 0.000021477 0.000000861 5 1 -0.000004644 -0.000001909 -0.000002337 6 1 -0.000002418 0.000000663 -0.000000599 7 1 -0.000000959 -0.000003871 -0.000002227 8 1 -0.000002842 -0.000001300 -0.000001328 9 6 0.000023556 -0.000046532 -0.000038382 10 1 -0.000000033 0.000007546 0.000011359 11 6 -0.000017729 0.000033667 -0.000019848 12 1 0.000000939 0.000000773 -0.000000881 13 1 0.000001788 -0.000000702 0.000001033 14 1 0.000000225 -0.000001406 -0.000009915 15 6 -0.000012815 0.000009772 -0.000018926 16 1 0.000007860 -0.000004060 0.000005521 17 6 0.000007368 -0.000022612 -0.000012224 18 1 -0.000000863 0.000014179 0.000005005 19 8 -0.000012020 0.000002453 0.000022453 20 8 0.000004849 -0.000015855 0.000014600 21 6 0.000009303 0.000031448 -0.000020584 22 1 -0.000002032 -0.000003112 -0.000007511 23 1 0.000004144 -0.000010175 0.000006425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046532 RMS 0.000015858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026081 RMS 0.000005735 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 9 10 11 12 13 14 15 16 DE= -2.99D-07 DEPred=-2.19D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 7.21D-03 DXMaxT set to 2.51D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00138 0.00654 0.01047 0.01366 0.01901 Eigenvalues --- 0.02125 0.02605 0.03211 0.03590 0.03981 Eigenvalues --- 0.04594 0.04905 0.04984 0.05288 0.05438 Eigenvalues --- 0.05483 0.05650 0.06222 0.06707 0.07318 Eigenvalues --- 0.07986 0.08062 0.08076 0.08239 0.08693 Eigenvalues --- 0.09010 0.09502 0.09853 0.10031 0.11140 Eigenvalues --- 0.11677 0.11986 0.12285 0.14812 0.15981 Eigenvalues --- 0.16350 0.19380 0.23369 0.26041 0.26285 Eigenvalues --- 0.27407 0.28147 0.30406 0.30960 0.31365 Eigenvalues --- 0.31465 0.31470 0.31567 0.31582 0.31584 Eigenvalues --- 0.31599 0.31605 0.31628 0.31718 0.31901 Eigenvalues --- 0.33391 0.33642 0.34691 0.37247 0.37359 Eigenvalues --- 0.39702 0.40536 0.50561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.27685586D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15076 -0.09271 -0.13129 0.09005 -0.01681 Iteration 1 RMS(Cart)= 0.00011335 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93867 -0.00003 -0.00008 -0.00004 -0.00012 2.93856 R2 2.93471 0.00001 0.00000 0.00003 0.00002 2.93473 R3 2.06448 0.00000 0.00001 0.00001 0.00001 2.06450 R4 2.06696 0.00000 0.00000 0.00000 0.00000 2.06697 R5 2.91700 0.00002 0.00007 0.00004 0.00011 2.91711 R6 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R7 2.86503 -0.00001 -0.00004 -0.00001 -0.00005 2.86498 R8 2.93863 -0.00002 -0.00005 -0.00003 -0.00008 2.93855 R9 2.91707 0.00001 0.00006 0.00002 0.00008 2.91715 R10 2.06655 0.00000 0.00000 0.00000 0.00000 2.06654 R11 2.86503 -0.00001 -0.00004 -0.00001 -0.00006 2.86497 R12 2.06450 0.00000 0.00000 0.00001 0.00001 2.06450 R13 2.06697 0.00000 0.00000 0.00000 0.00000 2.06697 R14 2.07424 0.00000 -0.00002 0.00001 -0.00001 2.07424 R15 2.95291 0.00002 0.00007 0.00008 0.00015 2.95306 R16 2.70375 -0.00001 -0.00002 -0.00004 -0.00005 2.70370 R17 2.07424 0.00000 0.00001 0.00000 0.00001 2.07424 R18 2.70369 -0.00001 -0.00009 0.00002 -0.00007 2.70362 R19 2.05227 0.00000 0.00000 0.00001 0.00001 2.05228 R20 2.53007 0.00001 0.00001 0.00001 0.00002 2.53009 R21 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 R22 2.66552 0.00001 0.00003 0.00004 0.00007 2.66559 R23 2.66564 0.00000 -0.00005 0.00004 -0.00001 2.66563 R24 2.08987 0.00000 -0.00002 0.00002 -0.00001 2.08987 R25 2.06622 0.00000 -0.00002 0.00000 -0.00001 2.06620 A1 1.91332 0.00000 0.00004 -0.00001 0.00003 1.91335 A2 1.89745 0.00000 -0.00004 0.00005 0.00001 1.89745 A3 1.89964 0.00000 0.00003 0.00001 0.00004 1.89968 A4 1.93506 0.00000 -0.00002 -0.00001 -0.00003 1.93503 A5 1.93891 0.00000 0.00000 -0.00002 -0.00002 1.93889 A6 1.87846 0.00000 -0.00001 -0.00002 -0.00003 1.87843 A7 1.89356 0.00000 -0.00002 0.00004 0.00002 1.89358 A8 1.93456 0.00000 -0.00001 0.00000 0.00000 1.93456 A9 1.88623 0.00000 0.00010 -0.00001 0.00008 1.88632 A10 1.92519 -0.00001 -0.00004 -0.00006 -0.00009 1.92509 A11 1.85594 0.00000 -0.00012 0.00003 -0.00009 1.85586 A12 1.96528 0.00000 0.00008 0.00000 0.00009 1.96536 A13 1.89363 0.00000 -0.00004 0.00000 -0.00004 1.89359 A14 1.93455 0.00000 0.00000 0.00001 0.00001 1.93456 A15 1.88626 0.00000 0.00004 0.00001 0.00006 1.88631 A16 1.92508 0.00000 0.00003 -0.00003 0.00000 1.92507 A17 1.85588 0.00000 -0.00005 0.00002 -0.00003 1.85585 A18 1.96538 0.00000 0.00001 -0.00001 0.00000 1.96537 A19 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A20 1.93508 0.00000 -0.00003 -0.00001 -0.00005 1.93503 A21 1.93889 0.00000 0.00001 -0.00001 -0.00001 1.93888 A22 1.89746 0.00000 0.00001 0.00000 0.00002 1.89747 A23 1.89962 0.00000 0.00000 0.00004 0.00004 1.89967 A24 1.87844 0.00000 0.00001 -0.00002 -0.00001 1.87843 A25 1.92372 0.00000 -0.00003 -0.00002 -0.00005 1.92367 A26 1.91269 -0.00001 0.00000 -0.00003 -0.00003 1.91265 A27 1.95106 0.00000 -0.00001 0.00004 0.00003 1.95109 A28 1.94043 0.00000 0.00001 -0.00004 -0.00003 1.94040 A29 1.91484 0.00000 0.00008 0.00003 0.00010 1.91494 A30 1.81911 0.00000 -0.00004 0.00002 -0.00002 1.81909 A31 1.91266 0.00000 -0.00001 -0.00002 -0.00003 1.91263 A32 1.92363 0.00000 -0.00002 0.00002 -0.00001 1.92362 A33 1.95105 0.00001 0.00001 0.00005 0.00005 1.95111 A34 1.94038 0.00000 -0.00002 0.00001 -0.00001 1.94037 A35 1.81915 0.00000 0.00000 -0.00005 -0.00004 1.81911 A36 1.91498 0.00000 0.00004 -0.00001 0.00003 1.91501 A37 2.12282 0.00001 0.00005 0.00003 0.00008 2.12290 A38 1.99885 0.00000 0.00004 0.00000 0.00004 1.99890 A39 2.16117 -0.00001 -0.00009 -0.00003 -0.00012 2.16105 A40 1.99891 0.00000 0.00000 -0.00002 -0.00002 1.99890 A41 2.12273 0.00002 0.00013 0.00004 0.00017 2.12290 A42 2.16120 -0.00002 -0.00013 -0.00002 -0.00015 2.16105 A43 1.84551 0.00001 0.00002 -0.00001 0.00001 1.84552 A44 1.84553 0.00001 0.00000 0.00001 0.00001 1.84554 A45 1.86529 -0.00001 -0.00003 -0.00003 -0.00005 1.86524 A46 1.92862 0.00001 0.00000 0.00005 0.00005 1.92867 A47 1.90918 -0.00001 -0.00008 -0.00004 -0.00013 1.90906 A48 1.92857 0.00001 0.00001 0.00009 0.00009 1.92866 A49 1.90900 0.00001 0.00007 -0.00005 0.00003 1.90902 A50 1.92224 0.00000 0.00003 -0.00003 0.00001 1.92225 D1 -1.05342 0.00000 -0.00009 0.00004 -0.00005 -1.05346 D2 3.11345 0.00000 -0.00002 0.00008 0.00006 3.11351 D3 0.95210 0.00000 -0.00019 0.00009 -0.00010 0.95200 D4 1.06441 0.00000 -0.00012 0.00006 -0.00006 1.06435 D5 -1.05191 0.00000 -0.00005 0.00010 0.00005 -1.05186 D6 3.06993 0.00000 -0.00021 0.00010 -0.00011 3.06981 D7 3.10584 0.00000 -0.00013 0.00007 -0.00006 3.10577 D8 0.98952 0.00000 -0.00006 0.00011 0.00004 0.98956 D9 -1.17183 0.00000 -0.00023 0.00011 -0.00012 -1.17195 D10 -0.00005 0.00000 0.00015 -0.00010 0.00005 0.00000 D11 2.09501 0.00000 0.00015 -0.00010 0.00005 2.09506 D12 -2.10024 0.00000 0.00014 -0.00014 0.00001 -2.10023 D13 -2.09507 0.00000 0.00019 -0.00014 0.00005 -2.09502 D14 0.00000 0.00000 0.00018 -0.00015 0.00004 0.00003 D15 2.08793 0.00000 0.00018 -0.00018 0.00000 2.08793 D16 2.10015 0.00000 0.00021 -0.00010 0.00011 2.10026 D17 -2.08797 0.00000 0.00021 -0.00011 0.00010 -2.08787 D18 -0.00004 0.00000 0.00020 -0.00014 0.00006 0.00002 D19 -3.08912 0.00000 -0.00015 -0.00006 -0.00022 -3.08933 D20 1.05315 0.00000 -0.00014 0.00002 -0.00012 1.05303 D21 -0.95460 0.00000 -0.00009 -0.00001 -0.00010 -0.95470 D22 -0.96703 0.00000 -0.00020 -0.00007 -0.00027 -0.96730 D23 -3.10795 0.00000 -0.00019 0.00002 -0.00018 -3.10813 D24 1.16749 0.00000 -0.00013 -0.00002 -0.00015 1.16733 D25 1.16886 0.00000 -0.00019 -0.00008 -0.00028 1.16859 D26 -0.97206 0.00000 -0.00018 0.00000 -0.00018 -0.97224 D27 -2.97980 0.00000 -0.00013 -0.00003 -0.00016 -2.97996 D28 -1.00356 0.00000 0.00009 -0.00003 0.00006 -1.00350 D29 2.11096 0.00000 0.00027 -0.00009 0.00018 2.11114 D30 1.02657 0.00001 0.00005 0.00003 0.00008 1.02665 D31 -2.14210 0.00000 0.00022 -0.00003 0.00020 -2.14190 D32 3.13690 0.00000 -0.00002 -0.00002 -0.00004 3.13685 D33 -0.03176 0.00000 0.00015 -0.00008 0.00007 -0.03169 D34 1.05343 0.00000 -0.00007 0.00009 0.00002 1.05345 D35 -1.06445 0.00000 -0.00004 0.00011 0.00007 -1.06438 D36 -3.10585 0.00000 -0.00005 0.00010 0.00005 -3.10580 D37 -3.11354 0.00000 -0.00005 0.00006 0.00001 -3.11354 D38 1.05177 0.00000 -0.00002 0.00007 0.00005 1.05182 D39 -0.98963 0.00000 -0.00004 0.00007 0.00003 -0.98960 D40 -0.95206 0.00000 -0.00001 0.00006 0.00005 -0.95201 D41 -3.06994 0.00000 0.00002 0.00007 0.00009 -3.06985 D42 1.17185 0.00000 0.00000 0.00007 0.00007 1.17192 D43 -1.05285 0.00000 -0.00013 0.00000 -0.00014 -1.05299 D44 3.08956 0.00000 -0.00009 -0.00001 -0.00010 3.08946 D45 0.95492 0.00000 -0.00013 -0.00004 -0.00017 0.95475 D46 3.10829 0.00000 -0.00013 0.00000 -0.00013 3.10817 D47 0.96752 0.00000 -0.00008 0.00000 -0.00009 0.96743 D48 -1.16712 0.00000 -0.00012 -0.00004 -0.00016 -1.16728 D49 0.97238 0.00000 -0.00013 0.00002 -0.00010 0.97228 D50 -1.16840 0.00000 -0.00008 0.00002 -0.00007 -1.16846 D51 2.98016 0.00000 -0.00012 -0.00002 -0.00014 2.98001 D52 -2.11092 0.00000 -0.00025 0.00004 -0.00022 -2.11114 D53 1.00361 0.00000 -0.00011 0.00001 -0.00010 1.00352 D54 2.14208 0.00000 -0.00020 0.00002 -0.00019 2.14189 D55 -1.02658 -0.00001 -0.00005 -0.00001 -0.00006 -1.02664 D56 0.03187 0.00000 -0.00021 0.00005 -0.00016 0.03170 D57 -3.13679 0.00000 -0.00006 0.00002 -0.00004 -3.13683 D58 -0.00021 0.00000 0.00021 -0.00002 0.00018 -0.00003 D59 2.13059 0.00000 0.00016 -0.00001 0.00015 2.13073 D60 -2.09075 0.00000 0.00020 -0.00004 0.00016 -2.09059 D61 -2.13117 0.00001 0.00024 0.00004 0.00029 -2.13088 D62 -0.00038 0.00000 0.00020 0.00006 0.00025 -0.00012 D63 2.06147 0.00000 0.00024 0.00003 0.00026 2.06173 D64 2.09033 0.00000 0.00017 0.00002 0.00019 2.09052 D65 -2.06206 0.00000 0.00012 0.00003 0.00016 -2.06190 D66 -0.00021 0.00000 0.00016 0.00000 0.00016 -0.00004 D67 2.43450 0.00000 -0.00013 0.00003 -0.00010 2.43440 D68 -1.70909 0.00000 -0.00013 0.00006 -0.00007 -1.70916 D69 0.37007 0.00001 -0.00010 0.00003 -0.00007 0.37000 D70 -2.43413 0.00000 -0.00017 -0.00001 -0.00018 -2.43431 D71 -0.36971 -0.00001 -0.00018 -0.00004 -0.00021 -0.36993 D72 1.70948 0.00000 -0.00018 -0.00006 -0.00023 1.70925 D73 -0.00004 0.00000 0.00005 -0.00002 0.00003 -0.00001 D74 -3.11389 0.00000 -0.00014 0.00004 -0.00009 -3.11398 D75 3.11381 0.00000 0.00020 -0.00004 0.00016 3.11397 D76 -0.00003 0.00000 0.00002 0.00002 0.00004 0.00000 D77 -0.62895 -0.00001 -0.00001 -0.00005 -0.00006 -0.62901 D78 1.47018 0.00000 -0.00002 0.00007 0.00006 1.47024 D79 -2.69393 0.00000 -0.00003 0.00004 0.00001 -2.69391 D80 0.62881 0.00001 0.00012 0.00006 0.00018 0.62899 D81 -1.47036 0.00000 0.00013 -0.00004 0.00009 -1.47026 D82 2.69391 -0.00001 0.00004 -0.00003 0.00001 2.69392 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-2.119281D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5551 -DE/DX = 0.0 ! ! R2 R(1,4) 1.553 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5436 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5161 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5551 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5436 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0936 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5161 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0925 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0938 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0976 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5626 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4308 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0976 -DE/DX = 0.0 ! ! R18 R(11,20) 1.4307 -DE/DX = 0.0 ! ! R19 R(15,16) 1.086 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3389 -DE/DX = 0.0 ! ! R21 R(17,18) 1.086 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4105 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4106 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1059 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.6254 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.7156 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.8413 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.8706 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.0914 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.6279 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.493 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.8423 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.0732 -DE/DX = 0.0 ! ! A10 A(9,2,14) 110.3051 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.3378 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.602 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.4972 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.8413 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.0746 -DE/DX = 0.0 ! ! A16 A(11,3,13) 110.2987 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.3339 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.6078 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.6273 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.8718 -DE/DX = 0.0 ! ! A21 A(1,4,8) 111.0899 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.7162 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.8405 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.6264 -DE/DX = 0.0 ! ! A25 A(2,9,10) 110.221 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5888 -DE/DX = 0.0 ! ! A27 A(2,9,19) 111.7875 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.1784 -DE/DX = 0.0 ! ! A29 A(10,9,19) 109.7123 -DE/DX = 0.0 ! ! A30 A(11,9,19) 104.2271 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5871 -DE/DX = 0.0 ! ! A32 A(3,11,12) 110.2158 -DE/DX = 0.0 ! ! A33 A(3,11,20) 111.7871 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.1756 -DE/DX = 0.0 ! ! A35 A(9,11,20) 104.2295 -DE/DX = 0.0 ! ! A36 A(12,11,20) 109.7204 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.6289 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.5259 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8256 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.5294 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.6236 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8274 -DE/DX = 0.0 ! ! A43 A(9,19,21) 105.7397 -DE/DX = 0.0 ! ! A44 A(11,20,21) 105.741 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.8734 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5016 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.3882 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4986 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.3775 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.1364 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -60.3562 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.3875 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.5513 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 60.9862 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -60.2701 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 175.8938 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 177.9513 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 56.695 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -67.1411 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.003 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.0354 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.3347 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.0386 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0002 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.6297 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.3295 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.6321 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -176.9934 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 60.341 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -54.6943 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -55.407 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.0726 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 66.892 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 66.9709 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -55.6947 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -170.73 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.5 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 120.9491 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 58.8179 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -122.733 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.7311 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.8198 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 60.3568 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -60.9887 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -177.9519 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.3927 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 60.2618 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -56.7014 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.5491 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -175.8946 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 67.1422 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -60.324 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 177.0185 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 54.713 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.0922 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 55.4347 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -66.8708 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.7133 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -66.9442 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 170.7504 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -120.9466 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.5028 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 122.7319 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -58.8187 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.8258 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.7248 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0119 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 122.0735 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -119.7912 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -122.107 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) -0.0216 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 118.1137 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) 119.7673 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -118.1472 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) -0.0119 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) 139.4864 -DE/DX = 0.0 ! ! D68 D(10,9,19,21) -97.9238 -DE/DX = 0.0 ! ! D69 D(11,9,19,21) 21.2033 -DE/DX = 0.0 ! ! D70 D(3,11,20,21) -139.4653 -DE/DX = 0.0 ! ! D71 D(9,11,20,21) -21.1829 -DE/DX = 0.0 ! ! D72 D(12,11,20,21) 97.9462 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) -0.0023 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) -178.4126 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) 178.4084 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0019 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) -36.0365 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) 84.2352 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) -154.3507 -DE/DX = 0.0 ! ! D80 D(11,20,21,19) 36.0284 -DE/DX = 0.0 ! ! D81 D(11,20,21,22) -84.2451 -DE/DX = 0.0 ! ! D82 D(11,20,21,23) 154.3496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864567 3.017350 0.034188 2 6 0 -0.311579 3.035023 0.112837 3 6 0 -1.200919 5.464176 -0.123729 4 6 0 -2.396230 4.469613 -0.107287 5 1 0 -2.165334 2.407731 -0.821039 6 1 0 -2.258523 2.540078 0.936067 7 1 0 -2.963490 4.587945 -1.033428 8 1 0 -3.059717 4.728464 0.722869 9 6 0 0.237335 3.662878 -1.186097 10 1 0 1.334751 3.640697 -1.183922 11 6 0 -0.297492 5.124208 -1.328337 12 1 0 0.528507 5.843714 -1.397967 13 1 0 -1.554699 6.496531 -0.194259 14 1 0 0.083029 2.023288 0.241532 15 6 0 -0.366659 5.217517 1.117945 16 1 0 -0.189717 6.000044 1.849907 17 6 0 0.091735 3.965497 1.239844 18 1 0 0.682676 3.617324 2.081867 19 8 0 -0.256593 2.992835 -2.349783 20 8 0 -1.031881 5.111980 -2.556147 21 6 0 -0.539501 4.009601 -3.285600 22 1 0 0.374717 4.289992 -3.841142 23 1 0 -1.309275 3.660550 -3.979229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555079 0.000000 3 C 2.540142 2.597628 0.000000 4 C 1.552981 2.540133 1.555054 0.000000 5 H 1.092478 2.168416 3.279969 2.194109 0.000000 6 H 1.093790 2.171007 3.285124 2.197876 1.764546 7 H 2.194129 3.279958 2.168407 1.092485 2.331415 8 H 2.197858 3.285140 2.170975 1.093791 2.927350 9 C 2.514716 1.543612 2.538085 2.958094 2.735230 10 H 3.479653 2.181473 3.298288 3.970701 3.728604 11 C 2.958217 2.538085 1.543645 2.514788 3.335482 12 H 3.970667 3.298032 2.181432 3.479668 4.404044 13 H 3.500416 3.690758 1.093569 2.196392 4.181390 14 H 2.196425 1.093565 3.690751 3.500415 2.516345 15 C 2.873846 2.403446 1.516108 2.485902 3.858728 16 H 3.872780 3.438547 2.281430 3.322879 4.893029 17 C 2.485902 1.516110 2.403398 2.873824 3.430486 18 H 3.322861 2.281380 3.438523 3.872784 4.242775 19 O 2.875673 2.463595 3.457542 3.433323 2.514498 20 O 3.433755 3.457754 2.463590 2.875934 3.407093 21 C 3.709630 3.542757 3.542696 3.709546 3.359075 22 H 4.653192 4.204748 4.204818 4.653180 4.372162 23 H 4.102386 4.258132 4.257897 4.102193 3.503792 6 7 8 9 10 6 H 0.000000 7 H 2.927396 0.000000 8 H 2.340170 1.764535 0.000000 9 C 3.463174 3.335317 3.956031 0.000000 10 H 4.314781 4.403953 4.912274 1.097642 0.000000 11 C 3.956122 2.735342 3.463228 1.562613 2.210402 12 H 4.912154 3.728791 4.314751 2.210365 2.355658 13 H 4.174509 2.516267 2.496451 3.496386 4.181404 14 H 2.496461 4.181419 4.174508 2.179493 2.492937 15 C 3.283428 3.430495 2.765469 2.844349 3.267988 16 H 4.133573 4.242813 3.335271 3.855131 4.134565 17 C 2.765468 3.858706 3.283449 2.449075 2.743214 18 H 3.335261 4.893025 4.133644 3.298483 3.330333 19 O 3.874213 3.406532 4.506784 1.430765 2.076375 20 O 4.507204 2.514836 3.874423 2.363862 3.106223 21 C 4.789260 3.358941 4.789163 2.265304 2.840064 22 H 5.728690 4.372146 5.728682 2.731558 2.898977 23 H 5.129977 3.503460 5.129738 3.192741 3.847728 11 12 13 14 15 11 C 0.000000 12 H 1.097638 0.000000 13 H 2.179443 2.492956 0.000000 14 H 3.496425 4.181155 4.783510 0.000000 15 C 2.449038 2.742856 2.183849 3.342666 0.000000 16 H 3.298475 3.330010 2.507646 4.298354 1.086014 17 C 2.844233 3.267493 3.342683 2.183776 1.338857 18 H 3.854986 4.133984 4.298421 2.507461 2.142631 19 O 2.363848 3.106420 4.313612 2.787521 4.121463 20 O 1.430732 2.076445 2.787263 4.313936 3.735319 21 C 2.265347 2.840382 4.095344 4.095564 4.569480 22 H 2.731661 2.899449 4.678805 4.678809 5.099263 23 H 3.192684 3.847929 4.735929 4.736450 5.412379 16 17 18 19 20 16 H 0.000000 17 C 2.142608 0.000000 18 H 2.547985 1.086019 0.000000 19 O 5.165769 3.735348 4.572935 0.000000 20 O 4.572878 4.121466 5.165740 2.265929 0.000000 21 C 5.518845 4.569469 5.518813 1.410533 1.410596 22 H 5.969162 5.099196 5.969033 2.074927 2.074944 23 H 6.380084 5.412443 6.380174 2.051604 2.051526 21 22 23 21 C 0.000000 22 H 1.105912 0.000000 23 H 1.093394 1.803080 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854179 -0.776830 1.414183 2 6 0 0.813901 -1.298800 -0.050124 3 6 0 0.813777 1.298828 -0.049488 4 6 0 0.854058 0.776151 1.414540 5 1 0 -0.015111 -1.166225 1.949174 6 1 0 1.748877 -1.170481 1.905029 7 1 0 -0.015292 1.165190 1.949705 8 1 0 1.748686 1.169689 1.905607 9 6 0 -0.477350 -0.781199 -0.719079 10 1 0 -0.561306 -1.177612 -1.739190 11 6 0 -0.477365 0.781413 -0.718871 12 1 0 -0.560947 1.178046 -1.738923 13 1 0 0.841707 2.391781 -0.073319 14 1 0 0.842091 -2.391729 -0.074519 15 6 0 1.967591 0.669705 -0.805466 16 1 0 2.735680 1.274393 -1.278559 17 6 0 1.967623 -0.669151 -0.805807 18 1 0 2.735714 -1.273591 -1.279227 19 8 0 -1.642706 -1.132944 0.032790 20 8 0 -1.642846 1.132985 0.032825 21 6 0 -2.481977 -0.000069 -0.009918 22 1 0 -3.085798 -0.000069 -0.936440 23 1 0 -3.136503 -0.000014 0.865927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0493398 1.1567545 1.0543414 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15284 -19.15283 -10.27798 -10.23685 -10.23667 Alpha occ. eigenvalues -- -10.19207 -10.19204 -10.18464 -10.18379 -10.17656 Alpha occ. eigenvalues -- -10.17638 -1.08592 -0.99257 -0.86167 -0.74905 Alpha occ. eigenvalues -- -0.74690 -0.73762 -0.64054 -0.61100 -0.59701 Alpha occ. eigenvalues -- -0.58506 -0.52838 -0.49653 -0.48861 -0.48342 Alpha occ. eigenvalues -- -0.46858 -0.45293 -0.42615 -0.39952 -0.39730 Alpha occ. eigenvalues -- -0.38992 -0.38160 -0.36783 -0.34803 -0.34393 Alpha occ. eigenvalues -- -0.31376 -0.30172 -0.29651 -0.26352 -0.26351 Alpha occ. eigenvalues -- -0.24513 Alpha virt. eigenvalues -- 0.01220 0.08709 0.10971 0.11883 0.13032 Alpha virt. eigenvalues -- 0.13413 0.13787 0.14583 0.15344 0.17112 Alpha virt. eigenvalues -- 0.17586 0.17734 0.18242 0.20541 0.20741 Alpha virt. eigenvalues -- 0.21950 0.23180 0.23337 0.24120 0.24555 Alpha virt. eigenvalues -- 0.24714 0.27613 0.31703 0.34368 0.38706 Alpha virt. eigenvalues -- 0.42988 0.48163 0.50767 0.51443 0.52678 Alpha virt. eigenvalues -- 0.54246 0.55375 0.57839 0.59635 0.59685 Alpha virt. eigenvalues -- 0.60374 0.61873 0.62866 0.63647 0.66054 Alpha virt. eigenvalues -- 0.66783 0.67980 0.70709 0.70753 0.74946 Alpha virt. eigenvalues -- 0.77162 0.79331 0.79705 0.82069 0.82148 Alpha virt. eigenvalues -- 0.82743 0.83550 0.83943 0.84510 0.84888 Alpha virt. eigenvalues -- 0.86491 0.87052 0.88159 0.88862 0.89884 Alpha virt. eigenvalues -- 0.92312 0.93399 0.95685 0.98491 1.03123 Alpha virt. eigenvalues -- 1.06777 1.10709 1.11161 1.14035 1.14728 Alpha virt. eigenvalues -- 1.18390 1.20341 1.21004 1.28512 1.29597 Alpha virt. eigenvalues -- 1.34660 1.40017 1.41659 1.42382 1.47771 Alpha virt. eigenvalues -- 1.53113 1.54322 1.55443 1.60130 1.61092 Alpha virt. eigenvalues -- 1.65835 1.68891 1.69729 1.71259 1.71308 Alpha virt. eigenvalues -- 1.73543 1.78798 1.79575 1.80997 1.83662 Alpha virt. eigenvalues -- 1.86442 1.86529 1.88127 1.92382 1.93709 Alpha virt. eigenvalues -- 1.93796 1.95179 1.96268 1.97808 1.97909 Alpha virt. eigenvalues -- 2.01378 2.01988 2.02846 2.04681 2.08169 Alpha virt. eigenvalues -- 2.08737 2.11960 2.12699 2.12926 2.13482 Alpha virt. eigenvalues -- 2.18997 2.21983 2.25357 2.28032 2.30008 Alpha virt. eigenvalues -- 2.31342 2.33720 2.35614 2.36085 2.39880 Alpha virt. eigenvalues -- 2.39887 2.42319 2.44832 2.46654 2.47339 Alpha virt. eigenvalues -- 2.48994 2.51975 2.52779 2.54574 2.56170 Alpha virt. eigenvalues -- 2.58291 2.58305 2.61542 2.62337 2.63261 Alpha virt. eigenvalues -- 2.65578 2.67125 2.70335 2.70676 2.76582 Alpha virt. eigenvalues -- 2.76688 2.77620 2.80844 2.81773 2.83035 Alpha virt. eigenvalues -- 2.83116 2.83466 2.88617 2.91526 2.95461 Alpha virt. eigenvalues -- 2.96997 2.98229 3.00018 3.03295 3.13899 Alpha virt. eigenvalues -- 3.20072 3.24032 3.27078 3.27287 3.35247 Alpha virt. eigenvalues -- 3.35839 3.41813 3.43207 3.43572 3.43998 Alpha virt. eigenvalues -- 3.44114 3.57557 3.67800 4.06472 4.31876 Alpha virt. eigenvalues -- 4.33862 4.38003 4.45843 4.52481 4.64681 Alpha virt. eigenvalues -- 4.68139 4.76213 4.85658 5.20680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960551 0.351261 -0.040724 0.363598 0.372951 0.375194 2 C 0.351261 5.000000 -0.000426 -0.040727 -0.030626 -0.032458 3 C -0.040724 -0.000426 5.000085 0.351249 0.000462 0.001285 4 C 0.363598 -0.040727 0.351249 4.960546 -0.029674 -0.031570 5 H 0.372951 -0.030626 0.000462 -0.029674 0.606016 -0.036521 6 H 0.375194 -0.032458 0.001285 -0.031570 -0.036521 0.638271 7 H -0.029675 0.000461 -0.030632 0.372949 -0.009765 0.004452 8 H -0.031573 0.001286 -0.032457 0.375197 0.004452 -0.012420 9 C -0.029489 0.354798 -0.029597 -0.026609 -0.011915 0.004740 10 H 0.006280 -0.059660 0.003641 0.000249 0.000391 -0.000147 11 C -0.026607 -0.029608 0.354792 -0.029482 0.002390 0.000275 12 H 0.000249 0.003641 -0.059684 0.006282 -0.000017 0.000015 13 H 0.005150 -0.000088 0.379939 -0.039211 -0.000147 -0.000156 14 H -0.039208 0.379938 -0.000088 0.005150 -0.001347 -0.003123 15 C -0.031966 -0.052648 0.357948 -0.029773 0.001131 0.002186 16 H -0.000184 0.005414 -0.041720 0.003292 0.000018 -0.000014 17 C -0.029784 0.357992 -0.052644 -0.031971 0.004634 -0.004372 18 H 0.003292 -0.041724 0.005414 -0.000184 -0.000189 0.000546 19 O -0.005544 -0.041393 0.000220 0.001511 0.012784 0.000334 20 O 0.001508 0.000225 -0.041406 -0.005534 -0.000048 0.000005 21 C 0.001021 0.003801 0.003799 0.001021 -0.000129 0.000001 22 H 0.000067 -0.000522 -0.000522 0.000067 0.000091 0.000001 23 H 0.000031 -0.000043 -0.000043 0.000031 -0.000264 -0.000005 7 8 9 10 11 12 1 C -0.029675 -0.031573 -0.029489 0.006280 -0.026607 0.000249 2 C 0.000461 0.001286 0.354798 -0.059660 -0.029608 0.003641 3 C -0.030632 -0.032457 -0.029597 0.003641 0.354792 -0.059684 4 C 0.372949 0.375197 -0.026609 0.000249 -0.029482 0.006282 5 H -0.009765 0.004452 -0.011915 0.000391 0.002390 -0.000017 6 H 0.004452 -0.012420 0.004740 -0.000147 0.000275 0.000015 7 H 0.606037 -0.036522 0.002391 -0.000017 -0.011911 0.000391 8 H -0.036522 0.638268 0.000275 0.000015 0.004740 -0.000147 9 C 0.002391 0.000275 4.888290 0.376278 0.309083 -0.049027 10 H -0.000017 0.000015 0.376278 0.676090 -0.049027 -0.005610 11 C -0.011911 0.004740 0.309083 -0.049027 4.888215 0.376273 12 H 0.000391 -0.000147 -0.049027 -0.005610 0.376273 0.676109 13 H -0.001348 -0.003124 0.005640 -0.000194 -0.036643 -0.006116 14 H -0.000147 -0.000156 -0.036638 -0.006118 0.005640 -0.000194 15 C 0.004635 -0.004373 -0.020010 0.001671 -0.037472 0.002515 16 H -0.000189 0.000546 0.000064 0.000000 0.002441 0.000409 17 C 0.001131 0.002186 -0.037473 0.002508 -0.020008 0.001671 18 H 0.000018 -0.000014 0.002442 0.000408 0.000064 0.000000 19 O -0.000048 0.000005 0.213381 -0.044013 -0.037010 0.001617 20 O 0.012780 0.000333 -0.037010 0.001614 0.213403 -0.044004 21 C -0.000128 0.000001 -0.058026 0.003508 -0.058022 0.003510 22 H 0.000091 0.000001 -0.007951 0.005041 -0.007946 0.005037 23 H -0.000264 -0.000005 0.006168 -0.000487 0.006166 -0.000487 13 14 15 16 17 18 1 C 0.005150 -0.039208 -0.031966 -0.000184 -0.029784 0.003292 2 C -0.000088 0.379938 -0.052648 0.005414 0.357992 -0.041724 3 C 0.379939 -0.000088 0.357948 -0.041720 -0.052644 0.005414 4 C -0.039211 0.005150 -0.029773 0.003292 -0.031971 -0.000184 5 H -0.000147 -0.001347 0.001131 0.000018 0.004634 -0.000189 6 H -0.000156 -0.003123 0.002186 -0.000014 -0.004372 0.000546 7 H -0.001348 -0.000147 0.004635 -0.000189 0.001131 0.000018 8 H -0.003124 -0.000156 -0.004373 0.000546 0.002186 -0.000014 9 C 0.005640 -0.036638 -0.020010 0.000064 -0.037473 0.002442 10 H -0.000194 -0.006118 0.001671 0.000000 0.002508 0.000408 11 C -0.036643 0.005640 -0.037472 0.002441 -0.020008 0.000064 12 H -0.006116 -0.000194 0.002515 0.000409 0.001671 0.000000 13 H 0.643713 0.000001 -0.034976 -0.006524 0.007004 -0.000134 14 H 0.000001 0.643719 0.007004 -0.000134 -0.034982 -0.006526 15 C -0.034976 0.007004 4.922754 0.377980 0.647598 -0.046101 16 H -0.006524 -0.000134 0.377980 0.626316 -0.046103 -0.007151 17 C 0.007004 -0.034982 0.647598 -0.046103 4.922745 0.377979 18 H -0.000134 -0.006526 -0.046101 -0.007151 0.377979 0.626320 19 O -0.000092 0.000465 0.000846 0.000003 0.002147 -0.000051 20 O 0.000465 -0.000092 0.002148 -0.000051 0.000846 0.000003 21 C -0.000307 -0.000307 -0.000072 0.000001 -0.000072 0.000001 22 H -0.000016 -0.000016 0.000034 0.000000 0.000034 0.000000 23 H 0.000013 0.000013 0.000002 0.000000 0.000002 0.000000 19 20 21 22 23 1 C -0.005544 0.001508 0.001021 0.000067 0.000031 2 C -0.041393 0.000225 0.003801 -0.000522 -0.000043 3 C 0.000220 -0.041406 0.003799 -0.000522 -0.000043 4 C 0.001511 -0.005534 0.001021 0.000067 0.000031 5 H 0.012784 -0.000048 -0.000129 0.000091 -0.000264 6 H 0.000334 0.000005 0.000001 0.000001 -0.000005 7 H -0.000048 0.012780 -0.000128 0.000091 -0.000264 8 H 0.000005 0.000333 0.000001 0.000001 -0.000005 9 C 0.213381 -0.037010 -0.058026 -0.007951 0.006168 10 H -0.044013 0.001614 0.003508 0.005041 -0.000487 11 C -0.037010 0.213403 -0.058022 -0.007946 0.006166 12 H 0.001617 -0.044004 0.003510 0.005037 -0.000487 13 H -0.000092 0.000465 -0.000307 -0.000016 0.000013 14 H 0.000465 -0.000092 -0.000307 -0.000016 0.000013 15 C 0.000846 0.002148 -0.000072 0.000034 0.000002 16 H 0.000003 -0.000051 0.000001 0.000000 0.000000 17 C 0.002147 0.000846 -0.000072 0.000034 0.000002 18 H -0.000051 0.000003 0.000001 0.000000 0.000000 19 O 8.286059 -0.059299 0.260367 -0.049369 -0.029409 20 O -0.059299 8.286115 0.260328 -0.049369 -0.029414 21 C 0.260367 0.260328 4.534649 0.369601 0.382703 22 H -0.049369 -0.049369 0.369601 0.720442 -0.063862 23 H -0.029409 -0.029414 0.382703 -0.063862 0.619875 Mulliken charges: 1 1 C -0.176397 2 C -0.128894 3 C -0.128891 4 C -0.176404 5 H 0.115321 6 H 0.093482 7 H 0.115309 8 H 0.093486 9 C 0.180194 10 H 0.087579 11 C 0.180255 12 H 0.087571 13 H 0.087152 14 H 0.087148 15 C -0.071061 16 H 0.085587 17 C -0.071069 18 H 0.085587 19 O -0.513511 20 O -0.513545 21 C 0.292753 22 H 0.079069 23 H 0.109280 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032406 2 C -0.041746 3 C -0.041739 4 C 0.032391 9 C 0.267773 11 C 0.267826 15 C 0.014526 17 C 0.014518 19 O -0.513511 20 O -0.513545 21 C 0.481102 Electronic spatial extent (au): = 1343.3478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7886 Y= -0.0002 Z= -0.8103 Tot= 1.1307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3862 YY= -66.6562 ZZ= -63.8023 XY= 0.0008 XZ= -0.2633 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8953 YY= -2.3746 ZZ= 0.4793 XY= 0.0008 XZ= -0.2633 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7221 YYY= 0.0009 ZZZ= 1.2726 XYY= 8.2821 XXY= -0.0017 XXZ= -1.1618 XZZ= -6.8400 YZZ= -0.0013 YYZ= -2.5154 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.0721 YYYY= -445.3832 ZZZZ= -377.5339 XXXY= 0.0067 XXXZ= -19.9686 YYYX= 0.0022 YYYZ= 0.0024 ZZZX= 0.6697 ZZZY= 0.0031 XXYY= -240.6821 XXZZ= -208.3350 YYZZ= -135.0556 XXYZ= 0.0007 YYXZ= -3.0411 ZZXY= -0.0014 N-N= 6.755405840881D+02 E-N=-2.516451227855D+03 KE= 4.960511045749D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|XS3015|2 2-Jan-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-1.8645670309,3.017349865,0. 0341875377|C,-0.3115786383,3.0350231562,0.1128370532|C,-1.2009191537,5 .4641756957,-0.1237292881|C,-2.3962302474,4.4696132373,-0.1072871694|H ,-2.1653343125,2.4077306028,-0.8210387713|H,-2.2585230986,2.5400783982 ,0.9360674114|H,-2.9634902264,4.5879446238,-1.0334281002|H,-3.05971734 82,4.7284640811,0.7228691017|C,0.2373352009,3.6628782536,-1.1860973807 |H,1.3347508677,3.6406972704,-1.1839216358|C,-0.2974921195,5.124208270 8,-1.3283373269|H,0.5285066034,5.8437135044,-1.3979670798|H,-1.5546985 37,6.4965314131,-0.1942592043|H,0.0830291499,2.0232882671,0.2415315788 |C,-0.3666594078,5.2175165185,1.1179445783|H,-0.1897165185,6.000043607 1,1.8499066724|C,0.0917353499,3.9654974374,1.2398436894|H,0.6826757041 ,3.6173239549,2.0818665149|O,-0.2565930739,2.9928346553,-2.3497830586| O,-1.0318811142,5.1119795608,-2.5561473414|C,-0.5395007206,4.009600583 1,-3.2856004596|H,0.3747173138,4.2899924364,-3.8411423422|H,-1.3092754 424,3.6605496571,-3.9792289994||Version=EM64W-G09RevD.01|State=1-A|HF= -500.6048902|RMSD=4.600e-009|RMSF=1.586e-005|Dipole=0.2746733,0.131936 4,0.3241233|Quadrupole=0.086297,-1.4854744,1.3991775,0.6802642,0.03463 68,0.3212274|PG=C01 [X(C9H12O2)]||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 33 minutes 32.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 12:12:05 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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\xs3015\Desktop\DE2\exo-minimum_631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8645670309,3.017349865,0.0341875377 C,0,-0.3115786383,3.0350231562,0.1128370532 C,0,-1.2009191537,5.4641756957,-0.1237292881 C,0,-2.3962302474,4.4696132373,-0.1072871694 H,0,-2.1653343125,2.4077306028,-0.8210387713 H,0,-2.2585230986,2.5400783982,0.9360674114 H,0,-2.9634902264,4.5879446238,-1.0334281002 H,0,-3.0597173482,4.7284640811,0.7228691017 C,0,0.2373352009,3.6628782536,-1.1860973807 H,0,1.3347508677,3.6406972704,-1.1839216358 C,0,-0.2974921195,5.1242082708,-1.3283373269 H,0,0.5285066034,5.8437135044,-1.3979670798 H,0,-1.554698537,6.4965314131,-0.1942592043 H,0,0.0830291499,2.0232882671,0.2415315788 C,0,-0.3666594078,5.2175165185,1.1179445783 H,0,-0.1897165185,6.0000436071,1.8499066724 C,0,0.0917353499,3.9654974374,1.2398436894 H,0,0.6826757041,3.6173239549,2.0818665149 O,0,-0.2565930739,2.9928346553,-2.3497830586 O,0,-1.0318811142,5.1119795608,-2.5561473414 C,0,-0.5395007206,4.0096005831,-3.2856004596 H,0,0.3747173138,4.2899924364,-3.8411423422 H,0,-1.3092754424,3.6605496571,-3.9792289994 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5551 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.553 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0925 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5436 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0936 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5161 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5551 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5436 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0936 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5161 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0925 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0938 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0976 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5626 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4308 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0976 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.4307 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.086 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3389 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.086 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4105 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4106 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1059 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.6254 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.7156 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.8413 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.8706 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 111.0914 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.6279 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.493 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.8423 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.0732 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 110.3051 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 106.3378 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 112.602 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.4972 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.8413 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 108.0746 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 110.2987 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 106.3339 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 112.6078 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.6273 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.8718 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 111.0899 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.7162 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.8405 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.6264 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 110.221 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.5888 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 111.7875 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 111.1784 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 109.7123 calculate D2E/DX2 analytically ! ! A30 A(11,9,19) 104.2271 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.5871 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 110.2158 calculate D2E/DX2 analytically ! ! A33 A(3,11,20) 111.7871 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 111.1756 calculate D2E/DX2 analytically ! ! A35 A(9,11,20) 104.2295 calculate D2E/DX2 analytically ! ! A36 A(12,11,20) 109.7204 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 121.6289 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.5259 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 123.8256 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.5294 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 121.6236 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 123.8274 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 105.7397 calculate D2E/DX2 analytically ! ! A44 A(11,20,21) 105.741 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.8734 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.5016 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.3882 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4986 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.3775 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.1364 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -60.3562 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.3875 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 54.5513 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 60.9862 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -60.2701 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 175.8938 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 177.9513 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 56.695 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -67.1411 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.003 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.0354 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.3347 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.0386 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0002 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.6297 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.3295 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -119.6321 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -176.9934 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 60.341 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) -54.6943 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) -55.407 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -178.0726 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,19) 66.892 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 66.9709 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -55.6947 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,19) -170.73 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -57.5 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 120.9491 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 58.8179 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -122.733 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 179.7311 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -1.8198 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 60.3568 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -60.9887 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -177.9519 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -178.3927 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 60.2618 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -56.7014 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -54.5491 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -175.8946 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 67.1422 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -60.324 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 177.0185 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,20) 54.713 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 178.0922 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) 55.4347 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,20) -66.8708 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 55.7133 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -66.9442 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,20) 170.7504 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -120.9466 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 57.5028 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 122.7319 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -58.8187 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 1.8258 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -179.7248 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.0119 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 122.0735 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,20) -119.7912 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) -122.107 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) -0.0216 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,20) 118.1137 calculate D2E/DX2 analytically ! ! D64 D(19,9,11,3) 119.7673 calculate D2E/DX2 analytically ! ! D65 D(19,9,11,12) -118.1472 calculate D2E/DX2 analytically ! ! D66 D(19,9,11,20) -0.0119 calculate D2E/DX2 analytically ! ! D67 D(2,9,19,21) 139.4864 calculate D2E/DX2 analytically ! ! D68 D(10,9,19,21) -97.9238 calculate D2E/DX2 analytically ! ! D69 D(11,9,19,21) 21.2033 calculate D2E/DX2 analytically ! ! D70 D(3,11,20,21) -139.4653 calculate D2E/DX2 analytically ! ! D71 D(9,11,20,21) -21.1829 calculate D2E/DX2 analytically ! ! D72 D(12,11,20,21) 97.9462 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) -0.0023 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) -178.4126 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 178.4084 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0019 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) -36.0365 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) 84.2352 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) -154.3507 calculate D2E/DX2 analytically ! ! D80 D(11,20,21,19) 36.0284 calculate D2E/DX2 analytically ! ! D81 D(11,20,21,22) -84.2451 calculate D2E/DX2 analytically ! ! D82 D(11,20,21,23) 154.3496 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 -1.864567 3.017350 0.034188 2 6 0 -0.311579 3.035023 0.112837 3 6 0 -1.200919 5.464176 -0.123729 4 6 0 -2.396230 4.469613 -0.107287 5 1 0 -2.165334 2.407731 -0.821039 6 1 0 -2.258523 2.540078 0.936067 7 1 0 -2.963490 4.587945 -1.033428 8 1 0 -3.059717 4.728464 0.722869 9 6 0 0.237335 3.662878 -1.186097 10 1 0 1.334751 3.640697 -1.183922 11 6 0 -0.297492 5.124208 -1.328337 12 1 0 0.528507 5.843714 -1.397967 13 1 0 -1.554699 6.496531 -0.194259 14 1 0 0.083029 2.023288 0.241532 15 6 0 -0.366659 5.217517 1.117945 16 1 0 -0.189717 6.000044 1.849907 17 6 0 0.091735 3.965497 1.239844 18 1 0 0.682676 3.617324 2.081867 19 8 0 -0.256593 2.992835 -2.349783 20 8 0 -1.031881 5.111980 -2.556147 21 6 0 -0.539501 4.009601 -3.285600 22 1 0 0.374717 4.289992 -3.841142 23 1 0 -1.309275 3.660550 -3.979229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555079 0.000000 3 C 2.540142 2.597628 0.000000 4 C 1.552981 2.540133 1.555054 0.000000 5 H 1.092478 2.168416 3.279969 2.194109 0.000000 6 H 1.093790 2.171007 3.285124 2.197876 1.764546 7 H 2.194129 3.279958 2.168407 1.092485 2.331415 8 H 2.197858 3.285140 2.170975 1.093791 2.927350 9 C 2.514716 1.543612 2.538085 2.958094 2.735230 10 H 3.479653 2.181473 3.298288 3.970701 3.728604 11 C 2.958217 2.538085 1.543645 2.514788 3.335482 12 H 3.970667 3.298032 2.181432 3.479668 4.404044 13 H 3.500416 3.690758 1.093569 2.196392 4.181390 14 H 2.196425 1.093565 3.690751 3.500415 2.516345 15 C 2.873846 2.403446 1.516108 2.485902 3.858728 16 H 3.872780 3.438547 2.281430 3.322879 4.893029 17 C 2.485902 1.516110 2.403398 2.873824 3.430486 18 H 3.322861 2.281380 3.438523 3.872784 4.242775 19 O 2.875673 2.463595 3.457542 3.433323 2.514498 20 O 3.433755 3.457754 2.463590 2.875934 3.407093 21 C 3.709630 3.542757 3.542696 3.709546 3.359075 22 H 4.653192 4.204748 4.204818 4.653180 4.372162 23 H 4.102386 4.258132 4.257897 4.102193 3.503792 6 7 8 9 10 6 H 0.000000 7 H 2.927396 0.000000 8 H 2.340170 1.764535 0.000000 9 C 3.463174 3.335317 3.956031 0.000000 10 H 4.314781 4.403953 4.912274 1.097642 0.000000 11 C 3.956122 2.735342 3.463228 1.562613 2.210402 12 H 4.912154 3.728791 4.314751 2.210365 2.355658 13 H 4.174509 2.516267 2.496451 3.496386 4.181404 14 H 2.496461 4.181419 4.174508 2.179493 2.492937 15 C 3.283428 3.430495 2.765469 2.844349 3.267988 16 H 4.133573 4.242813 3.335271 3.855131 4.134565 17 C 2.765468 3.858706 3.283449 2.449075 2.743214 18 H 3.335261 4.893025 4.133644 3.298483 3.330333 19 O 3.874213 3.406532 4.506784 1.430765 2.076375 20 O 4.507204 2.514836 3.874423 2.363862 3.106223 21 C 4.789260 3.358941 4.789163 2.265304 2.840064 22 H 5.728690 4.372146 5.728682 2.731558 2.898977 23 H 5.129977 3.503460 5.129738 3.192741 3.847728 11 12 13 14 15 11 C 0.000000 12 H 1.097638 0.000000 13 H 2.179443 2.492956 0.000000 14 H 3.496425 4.181155 4.783510 0.000000 15 C 2.449038 2.742856 2.183849 3.342666 0.000000 16 H 3.298475 3.330010 2.507646 4.298354 1.086014 17 C 2.844233 3.267493 3.342683 2.183776 1.338857 18 H 3.854986 4.133984 4.298421 2.507461 2.142631 19 O 2.363848 3.106420 4.313612 2.787521 4.121463 20 O 1.430732 2.076445 2.787263 4.313936 3.735319 21 C 2.265347 2.840382 4.095344 4.095564 4.569480 22 H 2.731661 2.899449 4.678805 4.678809 5.099263 23 H 3.192684 3.847929 4.735929 4.736450 5.412379 16 17 18 19 20 16 H 0.000000 17 C 2.142608 0.000000 18 H 2.547985 1.086019 0.000000 19 O 5.165769 3.735348 4.572935 0.000000 20 O 4.572878 4.121466 5.165740 2.265929 0.000000 21 C 5.518845 4.569469 5.518813 1.410533 1.410596 22 H 5.969162 5.099196 5.969033 2.074927 2.074944 23 H 6.380084 5.412443 6.380174 2.051604 2.051526 21 22 23 21 C 0.000000 22 H 1.105912 0.000000 23 H 1.093394 1.803080 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854179 -0.776830 1.414183 2 6 0 0.813901 -1.298800 -0.050124 3 6 0 0.813777 1.298828 -0.049488 4 6 0 0.854058 0.776151 1.414540 5 1 0 -0.015111 -1.166225 1.949174 6 1 0 1.748877 -1.170481 1.905029 7 1 0 -0.015292 1.165190 1.949705 8 1 0 1.748686 1.169689 1.905607 9 6 0 -0.477350 -0.781199 -0.719079 10 1 0 -0.561306 -1.177612 -1.739190 11 6 0 -0.477365 0.781413 -0.718871 12 1 0 -0.560947 1.178046 -1.738923 13 1 0 0.841707 2.391781 -0.073319 14 1 0 0.842091 -2.391729 -0.074519 15 6 0 1.967591 0.669705 -0.805466 16 1 0 2.735680 1.274393 -1.278559 17 6 0 1.967623 -0.669151 -0.805807 18 1 0 2.735714 -1.273591 -1.279227 19 8 0 -1.642706 -1.132944 0.032790 20 8 0 -1.642846 1.132985 0.032825 21 6 0 -2.481977 -0.000069 -0.009918 22 1 0 -3.085798 -0.000069 -0.936440 23 1 0 -3.136503 -0.000014 0.865927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0493398 1.1567545 1.0543414 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.5405840881 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo-minimum_631G.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=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.604890184 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.62D+01 4.71D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.54D+01 1.07D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-01 5.12D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.66D-04 2.72D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.89D-07 9.09D-05. 49 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.09D-10 2.41D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.32D-13 6.87D-08. 1 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.61D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 88.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15284 -19.15283 -10.27798 -10.23685 -10.23667 Alpha occ. eigenvalues -- -10.19207 -10.19204 -10.18464 -10.18379 -10.17656 Alpha occ. eigenvalues -- -10.17638 -1.08592 -0.99257 -0.86167 -0.74905 Alpha occ. eigenvalues -- -0.74690 -0.73762 -0.64054 -0.61100 -0.59701 Alpha occ. eigenvalues -- -0.58506 -0.52838 -0.49653 -0.48861 -0.48342 Alpha occ. eigenvalues -- -0.46858 -0.45293 -0.42615 -0.39952 -0.39730 Alpha occ. eigenvalues -- -0.38992 -0.38160 -0.36783 -0.34803 -0.34393 Alpha occ. eigenvalues -- -0.31376 -0.30172 -0.29651 -0.26352 -0.26351 Alpha occ. eigenvalues -- -0.24513 Alpha virt. eigenvalues -- 0.01220 0.08709 0.10971 0.11883 0.13032 Alpha virt. eigenvalues -- 0.13413 0.13787 0.14583 0.15344 0.17112 Alpha virt. eigenvalues -- 0.17586 0.17734 0.18242 0.20541 0.20741 Alpha virt. eigenvalues -- 0.21950 0.23180 0.23337 0.24120 0.24555 Alpha virt. eigenvalues -- 0.24714 0.27613 0.31703 0.34368 0.38706 Alpha virt. eigenvalues -- 0.42988 0.48163 0.50767 0.51443 0.52678 Alpha virt. eigenvalues -- 0.54246 0.55375 0.57839 0.59635 0.59685 Alpha virt. eigenvalues -- 0.60374 0.61873 0.62866 0.63647 0.66054 Alpha virt. eigenvalues -- 0.66783 0.67980 0.70709 0.70753 0.74946 Alpha virt. eigenvalues -- 0.77162 0.79331 0.79705 0.82069 0.82148 Alpha virt. eigenvalues -- 0.82743 0.83550 0.83943 0.84510 0.84888 Alpha virt. eigenvalues -- 0.86491 0.87052 0.88159 0.88862 0.89884 Alpha virt. eigenvalues -- 0.92312 0.93399 0.95685 0.98491 1.03123 Alpha virt. eigenvalues -- 1.06777 1.10709 1.11161 1.14035 1.14728 Alpha virt. eigenvalues -- 1.18390 1.20341 1.21004 1.28512 1.29597 Alpha virt. eigenvalues -- 1.34660 1.40017 1.41659 1.42382 1.47771 Alpha virt. eigenvalues -- 1.53113 1.54322 1.55443 1.60130 1.61092 Alpha virt. eigenvalues -- 1.65835 1.68891 1.69729 1.71259 1.71308 Alpha virt. eigenvalues -- 1.73543 1.78798 1.79575 1.80997 1.83662 Alpha virt. eigenvalues -- 1.86442 1.86529 1.88127 1.92382 1.93709 Alpha virt. eigenvalues -- 1.93796 1.95179 1.96268 1.97808 1.97909 Alpha virt. eigenvalues -- 2.01378 2.01988 2.02846 2.04681 2.08169 Alpha virt. eigenvalues -- 2.08737 2.11960 2.12699 2.12926 2.13482 Alpha virt. eigenvalues -- 2.18997 2.21983 2.25357 2.28032 2.30008 Alpha virt. eigenvalues -- 2.31342 2.33720 2.35614 2.36085 2.39880 Alpha virt. eigenvalues -- 2.39887 2.42319 2.44832 2.46654 2.47339 Alpha virt. eigenvalues -- 2.48994 2.51975 2.52779 2.54574 2.56170 Alpha virt. eigenvalues -- 2.58291 2.58305 2.61542 2.62337 2.63261 Alpha virt. eigenvalues -- 2.65578 2.67125 2.70335 2.70676 2.76582 Alpha virt. eigenvalues -- 2.76688 2.77620 2.80844 2.81773 2.83035 Alpha virt. eigenvalues -- 2.83116 2.83466 2.88617 2.91526 2.95461 Alpha virt. eigenvalues -- 2.96997 2.98229 3.00018 3.03295 3.13899 Alpha virt. eigenvalues -- 3.20072 3.24032 3.27078 3.27287 3.35247 Alpha virt. eigenvalues -- 3.35839 3.41813 3.43207 3.43572 3.43998 Alpha virt. eigenvalues -- 3.44114 3.57557 3.67800 4.06472 4.31876 Alpha virt. eigenvalues -- 4.33862 4.38003 4.45843 4.52481 4.64681 Alpha virt. eigenvalues -- 4.68139 4.76213 4.85658 5.20680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960551 0.351261 -0.040724 0.363598 0.372951 0.375194 2 C 0.351261 4.999999 -0.000426 -0.040727 -0.030626 -0.032458 3 C -0.040724 -0.000426 5.000085 0.351249 0.000462 0.001285 4 C 0.363598 -0.040727 0.351249 4.960546 -0.029674 -0.031570 5 H 0.372951 -0.030626 0.000462 -0.029674 0.606016 -0.036521 6 H 0.375194 -0.032458 0.001285 -0.031570 -0.036521 0.638271 7 H -0.029675 0.000461 -0.030632 0.372949 -0.009765 0.004452 8 H -0.031573 0.001286 -0.032457 0.375197 0.004452 -0.012420 9 C -0.029489 0.354798 -0.029597 -0.026609 -0.011915 0.004740 10 H 0.006280 -0.059659 0.003641 0.000249 0.000391 -0.000147 11 C -0.026607 -0.029608 0.354792 -0.029482 0.002390 0.000275 12 H 0.000249 0.003641 -0.059684 0.006282 -0.000017 0.000015 13 H 0.005150 -0.000088 0.379939 -0.039211 -0.000147 -0.000156 14 H -0.039208 0.379938 -0.000088 0.005150 -0.001347 -0.003123 15 C -0.031966 -0.052648 0.357948 -0.029773 0.001131 0.002186 16 H -0.000184 0.005414 -0.041720 0.003292 0.000018 -0.000014 17 C -0.029784 0.357992 -0.052644 -0.031971 0.004634 -0.004372 18 H 0.003292 -0.041724 0.005414 -0.000184 -0.000189 0.000546 19 O -0.005544 -0.041393 0.000220 0.001511 0.012784 0.000334 20 O 0.001508 0.000225 -0.041406 -0.005534 -0.000048 0.000005 21 C 0.001021 0.003801 0.003799 0.001021 -0.000129 0.000001 22 H 0.000067 -0.000522 -0.000522 0.000067 0.000091 0.000001 23 H 0.000031 -0.000043 -0.000043 0.000031 -0.000264 -0.000005 7 8 9 10 11 12 1 C -0.029675 -0.031573 -0.029489 0.006280 -0.026607 0.000249 2 C 0.000461 0.001286 0.354798 -0.059659 -0.029608 0.003641 3 C -0.030632 -0.032457 -0.029597 0.003641 0.354792 -0.059684 4 C 0.372949 0.375197 -0.026609 0.000249 -0.029482 0.006282 5 H -0.009765 0.004452 -0.011915 0.000391 0.002390 -0.000017 6 H 0.004452 -0.012420 0.004740 -0.000147 0.000275 0.000015 7 H 0.606037 -0.036522 0.002391 -0.000017 -0.011911 0.000391 8 H -0.036522 0.638268 0.000275 0.000015 0.004740 -0.000147 9 C 0.002391 0.000275 4.888290 0.376278 0.309083 -0.049027 10 H -0.000017 0.000015 0.376278 0.676090 -0.049027 -0.005610 11 C -0.011911 0.004740 0.309083 -0.049027 4.888216 0.376273 12 H 0.000391 -0.000147 -0.049027 -0.005610 0.376273 0.676109 13 H -0.001348 -0.003124 0.005640 -0.000194 -0.036643 -0.006116 14 H -0.000147 -0.000156 -0.036638 -0.006118 0.005640 -0.000194 15 C 0.004635 -0.004373 -0.020010 0.001671 -0.037472 0.002515 16 H -0.000189 0.000546 0.000064 0.000000 0.002441 0.000409 17 C 0.001131 0.002186 -0.037473 0.002508 -0.020008 0.001671 18 H 0.000018 -0.000014 0.002442 0.000408 0.000064 0.000000 19 O -0.000048 0.000005 0.213381 -0.044013 -0.037010 0.001617 20 O 0.012780 0.000333 -0.037010 0.001614 0.213403 -0.044004 21 C -0.000128 0.000001 -0.058026 0.003508 -0.058022 0.003510 22 H 0.000091 0.000001 -0.007951 0.005041 -0.007946 0.005037 23 H -0.000264 -0.000005 0.006168 -0.000487 0.006166 -0.000487 13 14 15 16 17 18 1 C 0.005150 -0.039208 -0.031966 -0.000184 -0.029784 0.003292 2 C -0.000088 0.379938 -0.052648 0.005414 0.357992 -0.041724 3 C 0.379939 -0.000088 0.357948 -0.041720 -0.052644 0.005414 4 C -0.039211 0.005150 -0.029773 0.003292 -0.031971 -0.000184 5 H -0.000147 -0.001347 0.001131 0.000018 0.004634 -0.000189 6 H -0.000156 -0.003123 0.002186 -0.000014 -0.004372 0.000546 7 H -0.001348 -0.000147 0.004635 -0.000189 0.001131 0.000018 8 H -0.003124 -0.000156 -0.004373 0.000546 0.002186 -0.000014 9 C 0.005640 -0.036638 -0.020010 0.000064 -0.037473 0.002442 10 H -0.000194 -0.006118 0.001671 0.000000 0.002508 0.000408 11 C -0.036643 0.005640 -0.037472 0.002441 -0.020008 0.000064 12 H -0.006116 -0.000194 0.002515 0.000409 0.001671 0.000000 13 H 0.643713 0.000001 -0.034976 -0.006524 0.007004 -0.000134 14 H 0.000001 0.643719 0.007004 -0.000134 -0.034982 -0.006526 15 C -0.034976 0.007004 4.922756 0.377980 0.647598 -0.046101 16 H -0.006524 -0.000134 0.377980 0.626316 -0.046103 -0.007151 17 C 0.007004 -0.034982 0.647598 -0.046103 4.922743 0.377979 18 H -0.000134 -0.006526 -0.046101 -0.007151 0.377979 0.626320 19 O -0.000092 0.000465 0.000846 0.000003 0.002147 -0.000051 20 O 0.000465 -0.000092 0.002148 -0.000051 0.000846 0.000003 21 C -0.000307 -0.000307 -0.000072 0.000001 -0.000072 0.000001 22 H -0.000016 -0.000016 0.000034 0.000000 0.000034 0.000000 23 H 0.000013 0.000013 0.000002 0.000000 0.000002 0.000000 19 20 21 22 23 1 C -0.005544 0.001508 0.001021 0.000067 0.000031 2 C -0.041393 0.000225 0.003801 -0.000522 -0.000043 3 C 0.000220 -0.041406 0.003799 -0.000522 -0.000043 4 C 0.001511 -0.005534 0.001021 0.000067 0.000031 5 H 0.012784 -0.000048 -0.000129 0.000091 -0.000264 6 H 0.000334 0.000005 0.000001 0.000001 -0.000005 7 H -0.000048 0.012780 -0.000128 0.000091 -0.000264 8 H 0.000005 0.000333 0.000001 0.000001 -0.000005 9 C 0.213381 -0.037010 -0.058026 -0.007951 0.006168 10 H -0.044013 0.001614 0.003508 0.005041 -0.000487 11 C -0.037010 0.213403 -0.058022 -0.007946 0.006166 12 H 0.001617 -0.044004 0.003510 0.005037 -0.000487 13 H -0.000092 0.000465 -0.000307 -0.000016 0.000013 14 H 0.000465 -0.000092 -0.000307 -0.000016 0.000013 15 C 0.000846 0.002148 -0.000072 0.000034 0.000002 16 H 0.000003 -0.000051 0.000001 0.000000 0.000000 17 C 0.002147 0.000846 -0.000072 0.000034 0.000002 18 H -0.000051 0.000003 0.000001 0.000000 0.000000 19 O 8.286059 -0.059299 0.260367 -0.049369 -0.029409 20 O -0.059299 8.286115 0.260328 -0.049369 -0.029414 21 C 0.260367 0.260328 4.534649 0.369601 0.382703 22 H -0.049369 -0.049369 0.369601 0.720442 -0.063862 23 H -0.029409 -0.029414 0.382703 -0.063862 0.619875 Mulliken charges: 1 1 C -0.176397 2 C -0.128893 3 C -0.128892 4 C -0.176404 5 H 0.115321 6 H 0.093482 7 H 0.115309 8 H 0.093486 9 C 0.180194 10 H 0.087579 11 C 0.180255 12 H 0.087571 13 H 0.087152 14 H 0.087148 15 C -0.071062 16 H 0.085587 17 C -0.071068 18 H 0.085587 19 O -0.513512 20 O -0.513545 21 C 0.292753 22 H 0.079069 23 H 0.109280 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032406 2 C -0.041746 3 C -0.041739 4 C 0.032391 9 C 0.267773 11 C 0.267826 15 C 0.014525 17 C 0.014519 19 O -0.513512 20 O -0.513545 21 C 0.481102 APT charges: 1 1 C 0.070763 2 C 0.065810 3 C 0.065796 4 C 0.070764 5 H -0.008761 6 H -0.041868 7 H -0.008775 8 H -0.041868 9 C 0.413509 10 H -0.081676 11 C 0.413521 12 H -0.081676 13 H -0.045683 14 H -0.045690 15 C -0.030985 16 H 0.009032 17 C -0.030972 18 H 0.009024 19 O -0.699668 20 O -0.699646 21 C 0.866337 22 H -0.123345 23 H -0.043944 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020134 2 C 0.020120 3 C 0.020113 4 C 0.020121 9 C 0.331833 11 C 0.331845 15 C -0.021952 17 C -0.021949 19 O -0.699668 20 O -0.699646 21 C 0.699048 Electronic spatial extent (au): = 1343.3478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7886 Y= -0.0002 Z= -0.8103 Tot= 1.1307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3862 YY= -66.6562 ZZ= -63.8023 XY= 0.0008 XZ= -0.2632 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8953 YY= -2.3746 ZZ= 0.4793 XY= 0.0008 XZ= -0.2632 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7221 YYY= 0.0009 ZZZ= 1.2726 XYY= 8.2821 XXY= -0.0017 XXZ= -1.1618 XZZ= -6.8400 YZZ= -0.0013 YYZ= -2.5154 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.0720 YYYY= -445.3833 ZZZZ= -377.5339 XXXY= 0.0067 XXXZ= -19.9685 YYYX= 0.0022 YYYZ= 0.0024 ZZZX= 0.6697 ZZZY= 0.0031 XXYY= -240.6821 XXZZ= -208.3350 YYZZ= -135.0556 XXYZ= 0.0007 YYXZ= -3.0411 ZZXY= -0.0015 N-N= 6.755405840881D+02 E-N=-2.516451227373D+03 KE= 4.960511049128D+02 Exact polarizability: 98.030 0.001 87.997 -4.798 0.003 80.704 Approx polarizability: 131.426 0.001 144.192 -9.937 0.007 117.616 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 --- -8.2286 -2.6286 -0.0007 0.0004 0.0005 0.4487 Low frequencies --- 85.4401 182.1959 254.3812 Diagonal vibrational polarizability: 9.6459038 8.9126237 6.0047514 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 -- 85.4373 182.1956 254.3800 Red. masses -- 4.2392 2.4861 1.9644 Frc consts -- 0.0182 0.0486 0.0749 IR Inten -- 1.3145 1.6742 0.5360 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.12 -0.04 -0.12 0.00 -0.04 0.16 0.03 0.01 2 6 0.03 -0.03 -0.07 -0.01 0.00 -0.05 -0.01 -0.01 0.02 3 6 -0.03 -0.03 0.07 -0.01 0.00 -0.05 0.01 -0.01 -0.02 4 6 -0.12 -0.12 0.04 -0.12 0.00 -0.04 -0.16 0.03 -0.01 5 1 0.26 -0.28 0.06 -0.16 -0.01 -0.11 0.37 -0.15 0.23 6 1 0.26 0.00 -0.19 -0.16 0.00 0.03 0.36 0.23 -0.20 7 1 -0.26 -0.28 -0.06 -0.16 0.01 -0.11 -0.37 -0.15 -0.23 8 1 -0.26 0.00 0.19 -0.16 0.00 0.03 -0.36 0.23 0.20 9 6 -0.02 -0.02 0.06 0.01 0.01 -0.08 0.00 0.00 0.00 10 1 -0.18 -0.09 0.09 0.00 -0.01 -0.07 0.06 0.01 -0.01 11 6 0.02 -0.02 -0.06 0.01 -0.01 -0.08 0.00 0.00 0.00 12 1 0.18 -0.09 -0.09 0.00 0.01 -0.07 -0.06 0.01 0.01 13 1 -0.06 -0.03 0.14 -0.01 0.00 -0.05 0.03 -0.01 -0.05 14 1 0.06 -0.03 -0.14 -0.01 0.00 -0.05 -0.03 -0.01 0.05 15 6 0.00 0.04 0.06 0.05 0.00 0.05 0.02 -0.04 0.01 16 1 -0.01 0.09 0.10 0.10 0.00 0.13 0.03 -0.06 0.02 17 6 0.00 0.04 -0.06 0.05 0.00 0.05 -0.02 -0.04 -0.01 18 1 0.01 0.09 -0.10 0.10 0.00 0.13 -0.03 -0.06 -0.02 19 8 0.06 0.10 0.24 0.04 -0.01 -0.04 -0.05 -0.01 -0.09 20 8 -0.06 0.10 -0.24 0.04 0.01 -0.04 0.05 -0.01 0.09 21 6 0.00 0.03 0.00 0.05 0.00 0.25 0.00 0.04 0.00 22 1 0.00 -0.19 0.00 -0.29 0.00 0.47 0.00 0.14 0.00 23 1 0.00 0.18 0.00 0.36 0.00 0.49 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 298.4756 349.0039 355.2049 Red. masses -- 3.2999 2.4339 4.3714 Frc consts -- 0.1732 0.1747 0.3250 IR Inten -- 9.1762 0.6982 2.6474 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.08 0.10 0.00 -0.08 -0.01 -0.03 0.01 2 6 0.00 0.01 0.08 -0.04 0.00 -0.07 0.08 -0.02 0.02 3 6 0.00 -0.01 0.08 -0.04 0.00 -0.07 -0.08 -0.02 -0.02 4 6 0.15 0.00 0.08 0.10 0.00 -0.08 0.01 -0.03 -0.01 5 1 0.22 0.00 0.19 0.18 0.00 0.05 -0.08 -0.01 -0.08 6 1 0.22 -0.01 -0.04 0.17 0.00 -0.20 -0.07 -0.05 0.12 7 1 0.22 0.00 0.19 0.18 0.00 0.05 0.08 -0.01 0.08 8 1 0.21 0.01 -0.04 0.17 0.00 -0.20 0.07 -0.05 -0.12 9 6 0.01 0.01 0.00 -0.08 0.01 -0.02 -0.05 -0.19 0.06 10 1 0.17 0.02 -0.01 -0.12 0.00 -0.02 -0.04 -0.27 0.09 11 6 0.01 -0.01 0.00 -0.08 -0.01 -0.02 0.05 -0.19 -0.06 12 1 0.17 -0.02 -0.01 -0.12 0.00 -0.02 0.04 -0.27 -0.09 13 1 -0.01 -0.01 0.08 -0.05 0.00 -0.09 -0.31 -0.02 0.01 14 1 -0.01 0.01 0.08 -0.05 0.00 -0.09 0.31 -0.02 -0.01 15 6 -0.05 0.00 0.00 0.10 0.00 0.13 -0.02 0.17 0.01 16 1 -0.10 0.00 -0.08 0.30 0.00 0.45 -0.06 0.23 0.03 17 6 -0.05 0.00 0.00 0.10 0.00 0.13 0.02 0.17 -0.01 18 1 -0.10 0.00 -0.08 0.30 0.00 0.45 0.06 0.23 -0.03 19 8 -0.09 -0.03 -0.19 -0.07 0.01 0.03 -0.20 -0.02 -0.02 20 8 -0.09 0.03 -0.19 -0.06 -0.01 0.03 0.20 -0.02 0.02 21 6 -0.07 0.00 0.09 -0.08 0.00 -0.01 0.00 0.18 0.00 22 1 -0.42 0.00 0.32 -0.03 0.00 -0.04 0.00 0.29 0.00 23 1 0.24 0.00 0.33 -0.11 0.00 -0.04 0.00 0.29 0.00 7 8 9 A A A Frequencies -- 401.3519 489.8799 588.5977 Red. masses -- 4.2789 4.0400 4.2656 Frc consts -- 0.4061 0.5712 0.8707 IR Inten -- 0.0274 0.9735 0.0595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.16 -0.08 -0.04 0.00 0.00 0.03 0.09 -0.04 2 6 -0.11 0.04 -0.09 0.17 0.04 -0.01 0.19 -0.10 -0.04 3 6 0.11 0.04 0.09 0.17 -0.04 -0.01 -0.19 -0.10 0.04 4 6 0.03 0.16 0.08 -0.04 0.00 0.00 -0.03 0.09 0.04 5 1 -0.01 0.16 -0.05 -0.22 0.03 -0.27 -0.11 0.10 -0.27 6 1 -0.02 0.10 -0.16 -0.20 -0.04 0.26 -0.11 0.11 0.23 7 1 0.01 0.16 0.05 -0.22 -0.03 -0.27 0.11 0.10 0.27 8 1 0.02 0.10 0.16 -0.20 0.04 0.26 0.11 0.11 -0.23 9 6 -0.09 -0.07 -0.03 -0.01 0.01 0.11 0.09 -0.04 -0.02 10 1 -0.19 -0.04 -0.03 -0.01 0.04 0.10 0.10 -0.04 -0.03 11 6 0.09 -0.07 0.03 -0.01 -0.01 0.11 -0.09 -0.04 0.02 12 1 0.19 -0.04 0.03 -0.01 -0.04 0.10 -0.10 -0.04 0.03 13 1 0.05 0.04 -0.05 0.21 -0.04 -0.02 -0.12 -0.10 -0.12 14 1 -0.05 0.04 0.05 0.21 0.04 -0.02 0.12 -0.10 0.12 15 6 0.16 0.00 0.20 0.20 0.00 -0.10 -0.10 -0.13 0.17 16 1 0.30 -0.04 0.39 0.11 0.05 -0.18 -0.14 0.05 0.33 17 6 -0.16 0.00 -0.20 0.20 0.00 -0.10 0.10 -0.13 -0.17 18 1 -0.30 -0.04 -0.39 0.11 -0.05 -0.18 0.14 0.05 -0.33 19 8 -0.04 -0.08 0.05 -0.15 -0.02 0.00 0.06 0.09 -0.05 20 8 0.04 -0.08 -0.05 -0.15 0.02 0.00 -0.06 0.09 0.05 21 6 0.00 -0.06 0.00 -0.17 0.00 0.02 0.00 0.08 0.00 22 1 0.00 -0.09 0.00 -0.21 0.00 0.05 0.00 0.09 0.00 23 1 0.00 0.01 0.00 -0.13 0.00 0.04 0.00 -0.04 0.00 10 11 12 A A A Frequencies -- 626.3025 640.3268 714.4989 Red. masses -- 3.5443 5.7768 1.6986 Frc consts -- 0.8191 1.3955 0.5109 IR Inten -- 0.0237 4.5049 33.6387 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.14 0.01 0.04 0.21 0.00 -0.01 -0.06 2 6 0.01 0.02 0.13 -0.04 0.28 0.01 0.02 -0.05 0.02 3 6 -0.01 0.02 -0.13 -0.04 -0.28 0.01 0.02 0.05 0.02 4 6 -0.01 -0.10 -0.14 0.01 -0.04 0.21 0.00 0.01 -0.06 5 1 -0.07 -0.04 0.06 0.08 -0.10 0.22 0.06 -0.01 0.03 6 1 -0.04 -0.07 0.28 0.08 -0.05 0.00 0.05 0.06 -0.10 7 1 0.07 -0.04 -0.06 0.08 0.10 0.22 0.06 0.01 0.03 8 1 0.05 -0.07 -0.28 0.08 0.05 0.00 0.05 -0.06 -0.10 9 6 0.07 0.05 0.11 -0.10 0.06 -0.20 0.00 -0.01 -0.05 10 1 0.24 -0.05 0.13 -0.12 -0.20 -0.10 -0.05 -0.06 -0.03 11 6 -0.07 0.05 -0.11 -0.10 -0.06 -0.20 0.00 0.01 -0.05 12 1 -0.24 -0.05 -0.13 -0.12 0.20 -0.10 -0.05 0.06 -0.03 13 1 0.01 0.02 0.04 -0.10 -0.28 0.05 0.04 0.05 0.02 14 1 -0.01 0.02 -0.04 -0.10 0.28 0.05 0.04 -0.05 0.02 15 6 0.15 0.05 0.13 0.12 -0.01 -0.07 0.05 0.00 0.11 16 1 0.32 -0.01 0.33 -0.06 0.18 -0.13 -0.34 -0.03 -0.56 17 6 -0.15 0.05 -0.13 0.12 0.01 -0.07 0.05 0.00 0.11 18 1 -0.32 -0.01 -0.33 -0.06 -0.18 -0.13 -0.34 0.03 -0.56 19 8 0.03 0.01 -0.04 0.03 0.09 0.04 -0.01 0.06 0.02 20 8 -0.03 0.01 0.04 0.03 -0.09 0.04 -0.01 -0.06 0.02 21 6 0.00 -0.03 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.09 0.00 0.02 23 1 0.00 -0.08 0.00 -0.07 0.00 -0.03 -0.04 0.00 0.02 13 14 15 A A A Frequencies -- 739.8857 764.3184 789.0955 Red. masses -- 5.0005 5.0231 3.8726 Frc consts -- 1.6129 1.7289 1.4207 IR Inten -- 2.7164 9.9033 0.0270 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.05 -0.01 -0.05 -0.04 0.07 -0.15 2 6 0.02 -0.06 0.00 0.07 0.10 -0.02 -0.08 0.19 0.02 3 6 0.02 0.06 0.00 -0.07 0.10 0.02 -0.08 -0.19 0.02 4 6 0.02 0.01 0.01 -0.05 -0.01 0.05 -0.04 -0.07 -0.15 5 1 -0.09 0.08 -0.10 -0.09 -0.05 -0.30 0.06 -0.03 -0.05 6 1 -0.08 -0.07 0.14 -0.07 -0.05 0.15 0.05 0.13 -0.28 7 1 -0.09 -0.08 -0.10 0.09 -0.05 0.30 0.06 0.03 -0.05 8 1 -0.08 0.07 0.14 0.07 -0.05 -0.15 0.05 -0.13 -0.28 9 6 0.09 0.08 0.01 0.01 0.20 0.15 0.06 0.16 0.17 10 1 0.08 0.03 0.03 0.02 0.16 0.19 0.19 0.27 0.12 11 6 0.09 -0.08 0.01 -0.01 0.20 -0.15 0.06 -0.16 0.17 12 1 0.08 -0.03 0.03 -0.02 0.16 -0.18 0.19 -0.27 0.12 13 1 -0.03 0.06 -0.04 0.22 0.09 0.05 -0.23 -0.19 0.01 14 1 -0.03 -0.06 -0.04 -0.22 0.09 -0.05 -0.23 0.19 0.01 15 6 -0.07 0.00 -0.05 -0.10 -0.10 0.05 0.02 -0.01 0.03 16 1 0.22 -0.06 0.34 -0.15 -0.04 0.06 -0.17 0.14 -0.08 17 6 -0.07 0.00 -0.05 0.10 -0.10 -0.05 0.02 0.01 0.03 18 1 0.22 0.06 0.34 0.15 -0.04 -0.06 -0.17 -0.14 -0.08 19 8 0.04 0.31 0.00 -0.16 -0.15 0.07 0.03 0.01 -0.03 20 8 0.04 -0.31 0.00 0.16 -0.15 -0.07 0.03 -0.01 -0.03 21 6 -0.20 0.00 -0.02 0.00 -0.02 0.00 0.01 0.00 -0.01 22 1 -0.45 0.00 0.13 0.00 -0.02 0.00 -0.02 0.00 0.01 23 1 -0.01 0.00 0.14 0.00 0.34 0.00 0.04 0.00 0.01 16 17 18 A A A Frequencies -- 822.4420 840.9731 862.2253 Red. masses -- 1.5287 2.5801 2.2932 Frc consts -- 0.6092 1.0751 1.0045 IR Inten -- 9.1966 0.5504 4.7599 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 -0.04 -0.01 0.02 0.18 -0.04 0.13 -0.09 2 6 0.01 0.06 0.02 -0.02 -0.12 -0.04 0.05 0.04 0.10 3 6 0.01 -0.06 0.02 0.02 -0.12 0.04 0.05 -0.04 0.10 4 6 0.09 -0.04 -0.04 0.01 0.02 -0.18 -0.04 -0.13 -0.09 5 1 -0.21 0.35 -0.32 0.02 0.15 0.33 0.09 -0.02 0.01 6 1 -0.21 -0.29 0.23 0.03 0.16 0.21 0.07 0.30 -0.16 7 1 -0.21 -0.35 -0.32 -0.02 0.15 -0.33 0.09 0.02 0.01 8 1 -0.21 0.29 0.23 -0.03 0.16 -0.21 0.07 -0.30 -0.16 9 6 -0.02 0.00 -0.03 -0.06 0.07 -0.07 0.02 -0.11 -0.04 10 1 0.01 -0.08 0.00 -0.21 0.22 -0.11 0.04 -0.26 0.01 11 6 -0.02 0.00 -0.03 0.06 0.07 0.07 0.02 0.11 -0.04 12 1 0.01 0.08 0.00 0.21 0.22 0.11 0.04 0.26 0.01 13 1 -0.01 -0.06 0.06 0.07 -0.12 0.15 0.22 -0.04 0.38 14 1 -0.01 0.06 0.06 -0.07 -0.12 -0.15 0.22 0.04 0.38 15 6 -0.05 -0.01 0.05 -0.06 0.03 0.05 -0.03 0.00 -0.03 16 1 -0.09 -0.01 0.00 -0.15 0.21 0.13 0.09 0.02 0.20 17 6 -0.05 0.01 0.05 0.06 0.03 -0.05 -0.03 0.00 -0.03 18 1 -0.09 0.01 0.00 0.15 0.21 -0.13 0.09 -0.02 0.20 19 8 0.01 -0.01 0.00 -0.04 -0.02 0.03 -0.02 0.01 0.02 20 8 0.01 0.01 0.00 0.04 -0.02 -0.03 -0.02 -0.01 0.02 21 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.03 0.00 0.00 22 1 0.04 0.00 -0.01 0.00 -0.03 0.00 -0.06 0.00 0.02 23 1 -0.01 0.00 -0.01 0.00 0.05 0.00 -0.01 0.00 0.02 19 20 21 A A A Frequencies -- 961.1859 965.4325 968.1937 Red. masses -- 2.4793 1.3537 1.9058 Frc consts -- 1.3495 0.7434 1.0525 IR Inten -- 0.6373 1.0975 0.0787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.01 -0.03 -0.01 -0.01 0.08 0.01 0.03 2 6 0.13 0.11 -0.07 -0.01 0.02 0.01 0.09 0.00 -0.04 3 6 0.13 -0.11 -0.07 0.01 0.02 -0.01 -0.08 0.00 0.04 4 6 -0.01 0.07 0.01 0.03 -0.01 0.01 -0.08 0.01 -0.03 5 1 0.04 -0.34 -0.09 0.03 -0.02 0.08 -0.07 0.00 -0.22 6 1 0.08 0.07 -0.04 0.03 -0.01 -0.11 -0.04 0.05 0.29 7 1 0.04 0.34 -0.09 -0.03 -0.02 -0.08 0.07 0.01 0.22 8 1 0.08 -0.07 -0.04 -0.03 -0.01 0.11 0.04 0.05 -0.29 9 6 0.02 0.01 -0.01 0.02 -0.01 -0.02 -0.03 0.02 -0.08 10 1 0.02 -0.02 0.01 0.04 -0.01 -0.02 -0.11 0.15 -0.12 11 6 0.02 -0.01 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.08 12 1 0.02 0.02 0.01 -0.04 -0.01 0.02 0.11 0.15 0.12 13 1 0.40 -0.12 -0.29 0.03 0.01 -0.05 -0.29 0.01 0.13 14 1 0.40 0.12 -0.29 -0.03 0.01 0.05 0.29 0.01 -0.13 15 6 -0.13 -0.05 0.08 -0.08 0.00 -0.08 0.09 -0.02 -0.09 16 1 -0.13 -0.06 0.11 0.31 0.02 0.60 0.33 -0.24 0.00 17 6 -0.13 0.05 0.08 0.08 0.00 0.08 -0.09 -0.02 0.09 18 1 -0.13 0.06 0.11 -0.31 0.03 -0.60 -0.33 -0.24 0.00 19 8 -0.01 -0.02 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.02 20 8 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 21 6 -0.05 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 1 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 23 1 -0.05 0.00 0.00 0.00 0.07 0.00 0.00 0.10 0.00 22 23 24 A A A Frequencies -- 996.6880 1012.7865 1017.8026 Red. masses -- 4.4164 4.3629 4.0460 Frc consts -- 2.5848 2.6367 2.4694 IR Inten -- 43.0822 24.4119 28.4208 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.11 0.00 -0.02 -0.01 0.02 -0.07 0.07 2 6 -0.01 -0.17 0.01 -0.03 -0.01 0.03 0.04 0.19 0.07 3 6 0.01 -0.17 -0.01 -0.03 0.01 0.03 -0.04 0.19 -0.07 4 6 -0.05 0.05 0.11 0.00 0.02 -0.01 -0.02 -0.07 -0.07 5 1 -0.03 0.08 -0.21 -0.01 0.03 0.00 -0.02 -0.16 -0.04 6 1 -0.06 0.02 0.07 0.00 -0.07 -0.05 0.00 -0.14 0.04 7 1 0.03 0.08 0.21 -0.01 -0.03 0.00 0.02 -0.16 0.04 8 1 0.06 0.02 -0.07 0.00 0.07 -0.05 0.00 -0.14 -0.04 9 6 -0.05 0.07 0.13 0.23 0.09 -0.14 -0.12 -0.05 -0.10 10 1 -0.16 -0.02 0.18 0.34 -0.09 -0.08 -0.28 -0.09 -0.07 11 6 0.05 0.07 -0.13 0.23 -0.09 -0.14 0.12 -0.05 0.10 12 1 0.16 -0.02 -0.18 0.34 0.09 -0.07 0.27 -0.09 0.07 13 1 -0.03 -0.17 -0.02 -0.35 0.02 -0.03 -0.13 0.19 -0.28 14 1 0.03 -0.17 0.02 -0.35 -0.02 -0.03 0.13 0.19 0.28 15 6 0.02 0.06 -0.09 -0.01 0.01 -0.02 -0.08 -0.07 0.06 16 1 0.16 0.09 0.18 0.05 -0.04 0.02 -0.08 -0.06 0.07 17 6 -0.02 0.06 0.09 -0.01 -0.01 -0.02 0.08 -0.07 -0.06 18 1 -0.16 0.09 -0.18 0.05 0.04 0.02 0.08 -0.06 -0.07 19 8 -0.08 0.12 -0.04 -0.04 -0.13 0.10 -0.07 0.10 -0.01 20 8 0.08 0.12 0.04 -0.04 0.13 0.10 0.07 0.10 0.01 21 6 0.00 -0.29 0.00 -0.23 0.00 0.05 0.00 -0.21 0.00 22 1 0.00 -0.05 0.00 -0.07 0.00 -0.05 0.00 -0.03 0.00 23 1 0.00 -0.52 0.00 -0.42 0.00 -0.08 0.00 -0.41 0.00 25 26 27 A A A Frequencies -- 1027.9654 1043.5819 1063.0517 Red. masses -- 2.6279 3.2319 2.2987 Frc consts -- 1.6361 2.0738 1.5305 IR Inten -- 3.6243 2.0256 7.5828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.07 0.07 0.01 0.07 -0.08 0.02 0.05 2 6 0.06 -0.05 -0.09 -0.06 0.07 -0.13 0.04 0.04 -0.12 3 6 0.06 0.05 -0.09 0.06 0.07 0.13 -0.04 0.04 0.12 4 6 0.00 -0.20 0.07 -0.07 0.01 -0.07 0.08 0.02 -0.05 5 1 0.03 0.18 0.10 -0.06 0.11 -0.06 0.05 0.02 0.27 6 1 0.02 0.37 0.15 -0.03 0.04 0.27 0.06 0.12 -0.14 7 1 0.03 -0.18 0.10 0.06 0.11 0.06 -0.05 0.02 -0.27 8 1 0.02 -0.37 0.15 0.03 0.04 -0.27 -0.06 0.12 0.14 9 6 -0.02 0.10 -0.02 -0.13 -0.07 0.14 0.12 -0.02 0.03 10 1 -0.15 0.36 -0.11 -0.09 -0.22 0.18 0.10 -0.16 0.09 11 6 -0.02 -0.10 -0.02 0.13 -0.07 -0.14 -0.12 -0.02 -0.03 12 1 -0.15 -0.36 -0.11 0.09 -0.22 -0.18 -0.10 -0.16 -0.09 13 1 0.01 0.05 0.01 0.20 0.08 0.35 -0.16 0.05 0.43 14 1 0.01 -0.05 0.01 -0.20 0.08 -0.35 0.16 0.05 -0.43 15 6 -0.04 0.00 0.03 -0.06 -0.03 -0.03 0.01 -0.04 -0.01 16 1 0.05 -0.21 -0.08 0.03 -0.04 0.10 0.10 -0.22 -0.09 17 6 -0.04 0.00 0.03 0.06 -0.03 0.03 -0.01 -0.04 0.01 18 1 0.05 0.21 -0.08 -0.03 -0.04 -0.10 -0.10 -0.22 0.09 19 8 0.01 -0.03 0.00 0.09 0.00 -0.07 -0.07 0.05 0.01 20 8 0.01 0.03 0.00 -0.09 0.00 0.07 0.07 0.05 -0.01 21 6 -0.03 0.00 0.01 0.00 0.08 0.00 0.00 -0.10 0.00 22 1 0.05 0.00 -0.03 0.00 -0.02 0.00 0.00 0.11 0.00 23 1 -0.09 0.00 -0.03 0.00 -0.27 0.00 0.00 -0.11 0.00 28 29 30 A A A Frequencies -- 1096.8514 1104.4805 1115.9381 Red. masses -- 2.5563 2.2440 4.5907 Frc consts -- 1.8120 1.6128 3.3683 IR Inten -- 7.9362 7.0587 212.3118 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.05 0.12 0.00 0.01 0.00 -0.06 -0.03 2 6 0.08 -0.02 0.12 -0.10 0.01 -0.02 0.02 -0.01 0.08 3 6 0.08 0.02 0.12 0.10 0.01 0.02 0.02 0.01 0.08 4 6 0.01 0.08 -0.05 -0.12 0.00 -0.01 0.00 0.06 -0.03 5 1 0.02 -0.29 -0.18 -0.08 0.12 -0.23 0.00 -0.14 -0.08 6 1 0.03 0.11 0.07 -0.07 -0.09 0.27 -0.01 -0.08 -0.02 7 1 0.02 0.29 -0.18 0.08 0.12 0.23 0.00 0.14 -0.08 8 1 0.03 -0.11 0.07 0.07 -0.09 -0.27 -0.01 0.08 -0.02 9 6 -0.07 0.13 -0.06 0.11 -0.05 -0.10 -0.15 0.01 0.02 10 1 -0.06 0.10 -0.05 0.24 -0.20 -0.04 -0.09 0.30 -0.12 11 6 -0.07 -0.13 -0.06 -0.11 -0.05 0.10 -0.15 -0.01 0.02 12 1 -0.06 -0.10 -0.05 -0.24 -0.20 0.04 -0.09 -0.30 -0.11 13 1 -0.20 0.03 0.20 0.41 0.00 0.09 0.06 0.02 0.30 14 1 -0.20 -0.03 0.20 -0.41 0.00 -0.09 0.06 -0.02 0.30 15 6 -0.02 0.00 -0.02 -0.01 0.02 -0.01 0.01 0.00 -0.02 16 1 0.18 -0.22 0.02 -0.04 0.08 0.02 0.08 -0.06 0.01 17 6 -0.02 0.00 -0.02 0.01 0.02 0.01 0.01 0.00 -0.02 18 1 0.18 0.22 0.02 0.04 0.08 -0.02 0.08 0.06 0.01 19 8 -0.04 0.02 -0.02 -0.05 0.03 0.04 0.21 -0.10 -0.01 20 8 -0.04 -0.02 -0.02 0.05 0.03 -0.04 0.21 0.10 -0.01 21 6 0.10 0.00 0.09 0.00 -0.05 0.00 -0.30 0.00 -0.09 22 1 0.40 0.00 -0.12 0.00 0.07 0.00 -0.45 0.00 0.04 23 1 -0.20 0.00 -0.14 0.00 0.04 0.00 0.00 0.00 0.12 31 32 33 A A A Frequencies -- 1151.0116 1166.6904 1194.4797 Red. masses -- 1.1221 1.1067 1.6255 Frc consts -- 0.8759 0.8875 1.3665 IR Inten -- 3.1100 19.5362 38.5586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.02 0.00 -0.02 0.01 0.00 0.01 2 6 0.00 -0.03 0.03 0.01 -0.02 0.02 0.02 -0.01 0.00 3 6 0.00 0.03 0.03 0.01 0.02 0.02 0.02 0.01 0.00 4 6 0.00 0.01 -0.01 0.02 0.00 -0.02 0.01 0.00 0.01 5 1 0.00 0.11 0.08 0.01 -0.01 -0.03 0.00 -0.16 -0.14 6 1 -0.01 -0.05 -0.02 0.01 0.36 0.27 0.01 0.02 0.03 7 1 0.00 -0.11 0.08 0.01 0.01 -0.03 0.00 0.16 -0.14 8 1 -0.01 0.05 -0.02 0.01 -0.36 0.27 0.01 -0.02 0.03 9 6 0.00 0.02 -0.03 -0.04 0.01 0.00 0.02 0.04 -0.03 10 1 -0.06 0.24 -0.11 0.09 -0.25 0.09 -0.12 0.16 -0.07 11 6 0.00 -0.02 -0.03 -0.04 -0.01 0.00 0.02 -0.04 -0.03 12 1 -0.06 -0.24 -0.11 0.09 0.25 0.09 -0.12 -0.16 -0.07 13 1 0.27 0.02 0.00 -0.20 0.02 -0.30 -0.09 0.02 0.17 14 1 0.27 -0.02 0.00 -0.20 -0.02 -0.30 -0.09 -0.02 0.17 15 6 0.01 0.02 -0.01 0.00 0.02 0.00 -0.01 0.02 0.00 16 1 -0.22 0.46 0.17 -0.12 0.24 0.08 -0.10 0.19 0.07 17 6 0.01 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.02 0.00 18 1 -0.22 -0.46 0.17 -0.12 -0.24 0.08 -0.10 -0.19 0.07 19 8 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.05 -0.01 0.06 20 8 0.00 0.00 -0.01 0.02 0.01 0.00 -0.05 0.01 0.06 21 6 0.00 0.00 0.05 -0.02 0.00 -0.01 0.08 0.00 -0.16 22 1 0.16 0.00 -0.06 -0.04 0.00 0.00 -0.42 0.00 0.16 23 1 -0.18 0.00 -0.08 0.02 0.00 0.02 0.58 0.00 0.21 34 35 36 A A A Frequencies -- 1210.4568 1239.7005 1266.1813 Red. masses -- 1.4004 1.1244 1.1625 Frc consts -- 1.2089 1.0181 1.0981 IR Inten -- 14.3675 0.6171 0.7662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 0.06 0.00 0.00 2 6 0.02 0.01 0.08 -0.01 0.00 0.00 -0.04 0.00 0.00 3 6 0.02 -0.01 0.08 0.01 0.00 0.00 0.04 0.00 0.00 4 6 -0.02 0.03 -0.04 0.00 0.00 0.00 -0.06 0.00 0.00 5 1 0.01 0.39 0.32 0.00 0.01 0.01 -0.02 0.40 0.15 6 1 -0.02 -0.01 -0.03 0.00 0.01 0.00 -0.05 -0.39 -0.11 7 1 0.01 -0.39 0.32 0.00 0.01 -0.01 0.02 0.40 -0.15 8 1 -0.02 0.01 -0.03 0.00 0.01 0.00 0.05 -0.39 0.11 9 6 -0.02 0.05 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.02 10 1 0.02 0.03 -0.02 0.06 -0.07 0.02 0.06 0.12 -0.03 11 6 -0.02 -0.05 -0.02 0.01 -0.01 0.00 -0.01 0.00 -0.02 12 1 0.02 -0.03 -0.02 -0.06 -0.07 -0.02 -0.07 0.12 0.03 13 1 0.19 -0.03 -0.32 -0.04 0.01 0.05 -0.35 0.02 0.03 14 1 0.19 0.03 -0.32 0.04 0.01 -0.05 0.35 0.02 -0.03 15 6 0.00 -0.03 -0.02 -0.01 0.00 0.00 -0.02 -0.02 0.01 16 1 0.12 -0.18 -0.02 -0.01 0.00 0.00 -0.03 -0.01 0.02 17 6 0.00 0.03 -0.02 0.01 0.00 0.00 0.02 -0.02 -0.01 18 1 0.12 0.18 -0.02 0.01 0.00 0.00 0.03 -0.01 -0.02 19 8 -0.01 -0.01 0.02 0.00 0.03 -0.04 0.00 0.00 0.00 20 8 -0.01 0.01 0.02 0.00 0.03 0.04 0.00 0.00 0.00 21 6 0.03 0.00 -0.06 0.00 -0.05 0.00 0.00 0.00 0.00 22 1 -0.15 0.00 0.06 0.00 -0.69 0.00 0.00 0.02 0.00 23 1 0.22 0.00 0.08 0.00 0.70 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1284.2851 1299.4913 1316.0073 Red. masses -- 1.4334 1.6520 1.2348 Frc consts -- 1.3929 1.6436 1.2599 IR Inten -- 0.9397 0.4712 0.0438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.01 0.02 0.09 -0.01 0.00 0.02 2 6 0.10 -0.02 -0.02 0.00 -0.01 -0.11 -0.07 0.01 -0.03 3 6 0.10 0.02 -0.02 0.00 -0.01 0.11 0.07 0.01 0.03 4 6 -0.04 -0.02 0.01 -0.01 0.02 -0.09 0.01 0.00 -0.02 5 1 0.01 0.12 0.16 -0.04 -0.13 -0.09 -0.01 -0.23 -0.14 6 1 0.00 -0.28 -0.29 0.02 -0.22 -0.11 0.01 0.17 0.09 7 1 0.01 -0.12 0.16 0.04 -0.13 0.09 0.01 -0.23 0.14 8 1 0.00 0.28 -0.29 -0.02 -0.22 0.11 -0.01 0.17 -0.09 9 6 -0.01 0.06 0.02 0.06 0.00 0.04 -0.01 -0.03 0.04 10 1 -0.21 -0.34 0.19 -0.20 0.04 0.05 0.38 0.34 -0.14 11 6 -0.01 -0.06 0.02 -0.06 0.00 -0.04 0.01 -0.03 -0.04 12 1 -0.21 0.34 0.19 0.20 0.04 -0.05 -0.38 0.34 0.14 13 1 -0.22 0.03 0.08 0.05 -0.02 -0.56 -0.25 0.01 -0.07 14 1 -0.22 -0.03 0.08 -0.05 -0.02 0.56 0.25 0.01 0.07 15 6 -0.02 0.03 0.00 0.01 0.02 -0.02 -0.01 -0.02 0.00 16 1 -0.07 0.13 0.07 0.07 -0.07 -0.04 -0.06 0.08 0.04 17 6 -0.02 -0.03 0.00 -0.01 0.02 0.02 0.01 -0.02 0.00 18 1 -0.07 -0.13 0.07 -0.07 -0.07 0.04 0.06 0.08 -0.04 19 8 0.01 -0.01 -0.02 0.00 0.00 -0.02 -0.02 0.01 0.02 20 8 0.01 0.01 -0.02 0.00 0.00 0.02 0.02 0.01 -0.02 21 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 23 1 0.00 0.00 0.00 0.00 0.13 0.00 0.00 -0.17 0.00 40 41 42 A A A Frequencies -- 1333.0456 1340.8398 1363.5681 Red. masses -- 1.2810 1.3141 1.3369 Frc consts -- 1.3411 1.3920 1.4646 IR Inten -- 0.2110 0.0173 11.8943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.00 0.07 0.05 -0.02 0.01 0.00 2 6 -0.06 -0.01 0.01 0.04 -0.01 0.04 0.07 0.00 -0.02 3 6 0.06 -0.01 -0.01 -0.04 -0.01 -0.04 0.07 0.00 -0.02 4 6 0.00 0.03 -0.03 0.00 0.07 -0.05 -0.02 -0.01 0.00 5 1 -0.02 -0.22 -0.18 -0.02 -0.19 -0.17 0.02 0.04 0.08 6 1 0.01 -0.04 -0.05 0.01 -0.34 -0.28 -0.01 -0.12 -0.12 7 1 0.02 -0.22 0.18 0.02 -0.19 0.17 0.02 -0.04 0.08 8 1 -0.01 -0.04 0.05 -0.01 -0.34 0.28 -0.01 0.12 -0.12 9 6 0.01 0.05 -0.03 -0.01 -0.04 0.01 -0.06 -0.05 0.00 10 1 -0.10 -0.34 0.14 -0.04 0.22 -0.09 0.55 0.21 -0.17 11 6 -0.01 0.05 0.03 0.01 -0.04 -0.01 -0.06 0.05 0.00 12 1 0.10 -0.34 -0.14 0.04 0.22 0.09 0.55 -0.21 -0.17 13 1 -0.35 0.01 0.10 0.21 -0.01 0.32 -0.26 0.01 -0.04 14 1 0.35 0.01 -0.10 -0.21 -0.01 -0.32 -0.26 -0.01 -0.04 15 6 0.02 -0.04 -0.02 0.02 -0.01 -0.01 -0.01 0.02 0.01 16 1 -0.15 0.26 0.10 -0.04 0.11 0.03 -0.03 0.05 0.02 17 6 -0.02 -0.04 0.02 -0.02 -0.01 0.01 -0.01 -0.02 0.01 18 1 0.15 0.26 -0.10 0.04 0.11 -0.03 -0.03 -0.05 0.02 19 8 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.02 20 8 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.19 0.00 0.00 -0.13 0.00 0.05 0.00 -0.01 23 1 0.00 0.10 0.00 0.00 -0.07 0.00 0.04 0.00 0.02 43 44 45 A A A Frequencies -- 1366.4634 1384.5699 1384.6060 Red. masses -- 1.5241 1.3743 1.5900 Frc consts -- 1.6768 1.5522 1.7960 IR Inten -- 6.1634 0.5288 0.9381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.02 0.00 -0.07 -0.01 0.00 -0.01 -0.02 2 6 -0.05 -0.06 0.01 0.01 0.01 -0.10 -0.08 0.00 0.04 3 6 -0.05 0.06 0.01 -0.02 -0.01 -0.07 0.07 -0.01 -0.08 4 6 0.00 -0.07 0.02 0.00 0.07 -0.02 -0.01 0.02 0.01 5 1 0.00 -0.21 -0.19 0.03 0.20 0.25 0.01 -0.09 -0.07 6 1 -0.01 -0.16 -0.14 -0.02 0.14 0.19 -0.02 0.13 0.13 7 1 0.00 0.21 -0.19 0.03 -0.15 0.20 0.01 -0.17 0.17 8 1 -0.01 0.16 -0.14 -0.02 -0.18 0.23 0.01 0.06 -0.04 9 6 -0.05 0.09 0.00 -0.03 0.06 0.00 0.06 -0.03 0.03 10 1 0.37 -0.24 0.09 0.32 -0.19 0.07 -0.36 0.19 -0.02 11 6 -0.05 -0.09 0.00 0.00 -0.04 0.01 -0.07 -0.05 -0.02 12 1 0.37 0.24 0.09 0.16 0.11 0.06 0.46 0.26 0.04 13 1 0.37 0.05 -0.08 0.16 -0.01 0.42 -0.08 0.00 0.28 14 1 0.37 -0.05 -0.08 0.12 0.00 0.49 0.15 0.01 -0.08 15 6 0.02 0.00 -0.01 0.01 0.00 0.00 -0.08 0.03 0.05 16 1 0.02 0.00 -0.02 -0.04 0.06 0.01 0.09 -0.27 -0.06 17 6 0.02 0.00 -0.01 -0.02 -0.01 0.02 0.07 0.03 -0.04 18 1 0.02 0.00 -0.02 0.00 0.04 -0.01 -0.10 -0.27 0.06 19 8 0.00 -0.01 0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 20 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.02 21 6 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.02 0.00 -0.01 0.02 -0.04 -0.01 0.00 0.21 0.00 23 1 0.09 0.00 0.03 0.03 -0.04 0.01 0.01 0.24 0.00 46 47 48 A A A Frequencies -- 1404.9561 1434.7352 1496.0783 Red. masses -- 1.5469 1.2967 1.0780 Frc consts -- 1.7991 1.5727 1.4216 IR Inten -- 0.4395 7.7361 0.4658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 -0.04 0.04 2 6 0.01 0.05 -0.01 0.02 0.00 -0.01 0.00 0.00 0.01 3 6 -0.01 0.05 0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 -0.04 0.03 0.00 0.01 0.00 0.00 -0.04 -0.04 5 1 -0.01 0.16 0.10 0.03 -0.03 0.04 -0.31 0.26 -0.29 6 1 0.01 0.16 0.11 -0.03 -0.04 0.01 0.30 0.24 -0.31 7 1 0.01 0.16 -0.10 -0.03 -0.03 -0.04 0.31 0.26 0.29 8 1 -0.01 0.16 -0.11 0.03 -0.04 -0.01 -0.30 0.24 0.31 9 6 0.06 -0.05 0.03 -0.05 -0.02 0.02 -0.01 0.00 0.00 10 1 -0.32 0.24 -0.05 0.22 0.09 -0.05 0.03 0.01 -0.01 11 6 -0.06 -0.05 -0.03 0.05 -0.02 -0.02 0.01 0.00 0.00 12 1 0.32 0.24 0.05 -0.22 0.09 0.05 -0.03 0.01 0.01 13 1 0.05 0.05 -0.02 0.07 0.00 -0.01 0.01 -0.01 0.01 14 1 -0.05 0.05 0.02 -0.07 0.00 0.01 -0.01 -0.01 -0.01 15 6 0.08 -0.06 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.19 0.42 0.12 -0.01 0.04 0.01 0.01 -0.02 0.00 17 6 -0.08 -0.06 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.19 0.42 -0.12 0.01 0.04 -0.01 -0.01 -0.02 0.00 19 8 0.00 0.01 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 22 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.06 0.00 23 1 0.00 0.08 0.00 0.00 0.57 0.00 0.00 0.04 0.00 49 50 51 A A A Frequencies -- 1517.4817 1553.9375 1687.0685 Red. masses -- 1.0990 1.1049 5.8176 Frc consts -- 1.4911 1.5719 9.7558 IR Inten -- 7.3134 5.4919 1.1774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 4 6 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 5 1 0.32 -0.27 0.27 -0.01 0.01 -0.01 0.04 0.00 0.06 6 1 -0.30 -0.25 0.31 0.01 0.01 -0.01 -0.03 0.00 0.05 7 1 0.32 0.27 0.27 -0.01 -0.01 -0.01 0.04 0.00 0.06 8 1 -0.30 0.25 0.31 0.01 -0.01 -0.01 -0.03 0.00 0.05 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.03 0.00 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 12 1 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 -0.03 0.00 13 1 -0.01 0.00 -0.03 0.01 0.00 0.00 0.23 -0.07 -0.15 14 1 -0.01 0.00 -0.03 0.01 0.00 0.00 0.23 0.07 -0.15 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.03 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.35 -0.12 -0.22 17 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.03 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.35 0.12 -0.22 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.09 0.00 -0.01 0.00 0.00 0.00 22 1 -0.03 0.00 0.02 -0.59 0.00 0.40 0.01 0.00 -0.01 23 1 -0.03 0.00 -0.02 -0.53 0.00 -0.44 0.01 0.00 0.01 52 53 54 A A A Frequencies -- 2943.9939 3024.6869 3041.7642 Red. masses -- 1.0712 1.0861 1.0867 Frc consts -- 5.4700 5.8543 5.9237 IR Inten -- 142.0405 12.8210 89.8703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 -0.05 -0.01 -0.02 -0.05 10 1 -0.01 -0.01 -0.03 0.06 0.26 0.65 0.06 0.26 0.65 11 6 0.00 0.00 0.00 0.01 -0.02 0.05 -0.01 0.02 -0.05 12 1 -0.01 0.01 -0.03 -0.06 0.25 -0.65 0.06 -0.26 0.65 13 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 14 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.52 0.00 0.83 0.00 -0.01 0.00 0.03 0.00 0.04 23 1 0.08 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3066.6351 3076.2890 3091.1800 Red. masses -- 1.0633 1.0642 1.0860 Frc consts -- 5.8913 5.9336 6.1138 IR Inten -- 12.0117 45.2429 75.1907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.01 2 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 3 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 4 6 0.02 0.03 0.04 -0.01 -0.03 -0.04 0.00 0.00 -0.01 5 1 -0.29 -0.12 0.16 -0.30 -0.13 0.17 0.04 0.01 -0.02 6 1 0.50 -0.21 0.26 0.46 -0.19 0.24 -0.09 0.04 -0.05 7 1 0.29 -0.12 -0.16 -0.30 0.12 0.17 -0.04 0.01 0.02 8 1 -0.50 -0.21 -0.26 0.46 0.19 0.24 0.09 0.04 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.01 0.02 0.01 0.02 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.02 -0.04 13 1 0.00 0.12 0.00 -0.01 -0.23 0.00 0.02 0.69 -0.01 14 1 0.00 0.12 0.00 -0.01 0.23 0.00 -0.02 0.69 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3094.3016 3107.5490 3112.4563 Red. masses -- 1.0861 1.0947 1.1037 Frc consts -- 6.1267 6.2286 6.2994 IR Inten -- 1.6529 44.3372 0.6920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.01 5 1 -0.10 -0.04 0.06 0.00 0.00 0.00 0.49 0.21 -0.30 6 1 0.16 -0.07 0.09 0.00 0.00 0.00 0.28 -0.12 0.16 7 1 -0.10 0.04 0.06 0.00 0.00 0.00 -0.49 0.21 0.30 8 1 0.16 0.07 0.09 0.00 0.00 0.00 -0.28 -0.12 -0.16 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.03 -0.07 0.00 0.01 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.03 -0.07 0.00 -0.01 0.02 0.00 0.00 0.00 13 1 0.02 0.66 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 14 1 0.02 -0.66 -0.02 0.00 0.01 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.04 0.00 0.08 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.07 0.00 -0.10 0.00 0.00 0.00 23 1 0.01 0.00 -0.02 0.58 0.00 -0.80 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3130.2299 3182.3486 3204.9335 Red. masses -- 1.1041 1.0857 1.1022 Frc consts -- 6.3741 6.4781 6.6703 IR Inten -- 29.7820 6.7471 29.1449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.47 0.21 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.31 -0.14 0.17 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.47 -0.21 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.31 0.14 0.17 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.04 0.03 -0.03 -0.04 -0.04 0.03 16 1 0.00 0.00 0.00 -0.50 -0.39 0.31 0.50 0.40 -0.31 17 6 0.00 0.00 0.00 -0.04 0.03 0.03 -0.04 0.04 0.03 18 1 0.00 0.00 0.00 0.50 -0.39 -0.31 0.49 -0.39 -0.30 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 880.645191560.176521711.72368 X 0.99998 0.00000 0.00699 Y 0.00000 1.00000 0.00000 Z -0.00699 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09835 0.05552 0.05060 Rotational constants (GHZ): 2.04934 1.15675 1.05434 Zero-point vibrational energy 524266.9 (Joules/Mol) 125.30279 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.93 262.14 366.00 429.44 502.14 (Kelvin) 511.06 577.46 704.83 846.86 901.11 921.29 1028.00 1064.53 1099.68 1135.33 1183.31 1209.97 1240.55 1382.93 1389.04 1393.01 1434.01 1457.17 1464.39 1479.01 1501.48 1529.49 1578.12 1589.10 1605.58 1656.05 1678.61 1718.59 1741.58 1783.65 1821.75 1847.80 1869.68 1893.44 1917.95 1929.17 1961.87 1966.03 1992.08 1992.14 2021.42 2064.26 2152.52 2183.31 2235.77 2427.31 4235.75 4351.84 4376.41 4412.20 4426.09 4447.51 4452.00 4471.06 4478.12 4503.70 4578.68 4611.18 Zero-point correction= 0.199683 (Hartree/Particle) Thermal correction to Energy= 0.207671 Thermal correction to Enthalpy= 0.208615 Thermal correction to Gibbs Free Energy= 0.166949 Sum of electronic and zero-point Energies= -500.405207 Sum of electronic and thermal Energies= -500.397219 Sum of electronic and thermal Enthalpies= -500.396275 Sum of electronic and thermal Free Energies= -500.437941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.315 33.775 87.693 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.243 Vibrational 128.538 27.813 17.482 Vibration 1 0.601 1.959 3.762 Vibration 2 0.630 1.864 2.306 Vibration 3 0.665 1.755 1.700 Vibration 4 0.692 1.677 1.425 Vibration 5 0.726 1.577 1.171 Vibration 6 0.731 1.565 1.143 Vibration 7 0.767 1.467 0.958 Vibration 8 0.846 1.272 0.684 Vibration 9 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.161743D-76 -76.791173 -176.818211 Total V=0 0.113841D+16 15.056298 34.668407 Vib (Bot) 0.399666D-90 -90.398303 -208.149785 Vib (Bot) 1 0.240837D+01 0.381723 0.878949 Vib (Bot) 2 0.110155D+01 0.042005 0.096719 Vib (Bot) 3 0.765641D+00 -0.115975 -0.267042 Vib (Bot) 4 0.637706D+00 -0.195380 -0.449878 Vib (Bot) 5 0.528988D+00 -0.276555 -0.636790 Vib (Bot) 6 0.517654D+00 -0.285960 -0.658448 Vib (Bot) 7 0.443650D+00 -0.352959 -0.812719 Vib (Bot) 8 0.338498D+00 -0.470444 -1.083237 Vib (Bot) 9 0.256658D+00 -0.590646 -1.360012 Vib (V=0) 0.281299D+02 1.449168 3.336832 Vib (V=0) 1 0.295972D+01 0.471251 1.085095 Vib (V=0) 2 0.170972D+01 0.232924 0.536328 Vib (V=0) 3 0.141444D+01 0.150585 0.346736 Vib (V=0) 4 0.131035D+01 0.117388 0.270295 Vib (V=0) 5 0.122789D+01 0.089160 0.205299 Vib (V=0) 6 0.121970D+01 0.086252 0.198603 Vib (V=0) 7 0.116845D+01 0.067610 0.155678 Vib (V=0) 8 0.110381D+01 0.042892 0.098764 Vib (V=0) 9 0.106203D+01 0.026135 0.060178 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.548973D+06 5.739551 13.215804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036345 -0.000003162 0.000003363 2 6 -0.000042505 0.000005650 0.000036167 3 6 -0.000014814 -0.000012947 0.000028088 4 6 0.000017250 0.000021431 0.000000900 5 1 -0.000004654 -0.000001904 -0.000002339 6 1 -0.000002407 0.000000690 -0.000000648 7 1 -0.000000972 -0.000003858 -0.000002246 8 1 -0.000002828 -0.000001291 -0.000001346 9 6 0.000023559 -0.000046558 -0.000038324 10 1 -0.000000036 0.000007555 0.000011342 11 6 -0.000017716 0.000033651 -0.000019861 12 1 0.000000955 0.000000797 -0.000000884 13 1 0.000001783 -0.000000662 0.000001032 14 1 0.000000214 -0.000001361 -0.000009927 15 6 -0.000012754 0.000009694 -0.000018904 16 1 0.000007865 -0.000004005 0.000005553 17 6 0.000007372 -0.000022709 -0.000012261 18 1 -0.000000899 0.000014221 0.000004956 19 8 -0.000012022 0.000002467 0.000022447 20 8 0.000004845 -0.000015847 0.000014586 21 6 0.000009318 0.000031427 -0.000020606 22 1 -0.000002034 -0.000003106 -0.000007508 23 1 0.000004135 -0.000010174 0.000006422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046558 RMS 0.000015862 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026108 RMS 0.000005737 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 --- 0.00139 0.00512 0.00822 0.01036 0.01356 Eigenvalues --- 0.01908 0.02282 0.02544 0.02735 0.03499 Eigenvalues --- 0.03911 0.03958 0.04076 0.04229 0.04461 Eigenvalues --- 0.04530 0.04834 0.05573 0.06251 0.06525 Eigenvalues --- 0.06776 0.06789 0.07900 0.07994 0.08351 Eigenvalues --- 0.08677 0.08708 0.09706 0.09910 0.10454 Eigenvalues --- 0.10774 0.10857 0.10995 0.11655 0.12775 Eigenvalues --- 0.16814 0.17604 0.19747 0.20263 0.22509 Eigenvalues --- 0.23433 0.23519 0.24567 0.25199 0.25626 Eigenvalues --- 0.26395 0.29382 0.30037 0.30756 0.32459 Eigenvalues --- 0.32864 0.33175 0.33477 0.33739 0.33836 Eigenvalues --- 0.33908 0.34327 0.34565 0.34955 0.35923 Eigenvalues --- 0.36017 0.38417 0.53335 Angle between quadratic step and forces= 62.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012916 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 2.93867 -0.00003 0.00000 -0.00015 -0.00015 2.93852 R2 2.93471 0.00001 0.00000 0.00004 0.00004 2.93475 R3 2.06448 0.00000 0.00000 0.00002 0.00002 2.06450 R4 2.06696 0.00000 0.00000 0.00000 0.00000 2.06697 R5 2.91700 0.00002 0.00000 0.00013 0.00013 2.91713 R6 2.06654 0.00000 0.00000 0.00001 0.00001 2.06654 R7 2.86503 -0.00001 0.00000 -0.00006 -0.00006 2.86498 R8 2.93863 -0.00002 0.00000 -0.00010 -0.00010 2.93852 R9 2.91707 0.00001 0.00000 0.00006 0.00006 2.91713 R10 2.06655 0.00000 0.00000 0.00000 0.00000 2.06654 R11 2.86503 -0.00001 0.00000 -0.00005 -0.00005 2.86498 R12 2.06450 0.00000 0.00000 0.00001 0.00001 2.06450 R13 2.06697 0.00000 0.00000 0.00000 0.00000 2.06697 R14 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 R15 2.95291 0.00002 0.00000 0.00018 0.00018 2.95309 R16 2.70375 -0.00001 0.00000 -0.00011 -0.00011 2.70364 R17 2.07424 0.00000 0.00000 0.00001 0.00001 2.07424 R18 2.70369 -0.00001 0.00000 -0.00005 -0.00005 2.70364 R19 2.05227 0.00000 0.00000 0.00001 0.00001 2.05228 R20 2.53007 0.00001 0.00000 0.00001 0.00001 2.53009 R21 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 R22 2.66552 0.00001 0.00000 0.00008 0.00008 2.66560 R23 2.66564 0.00000 0.00000 -0.00004 -0.00004 2.66560 R24 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 R25 2.06622 0.00000 0.00000 -0.00001 -0.00001 2.06620 A1 1.91332 0.00000 0.00000 0.00003 0.00003 1.91336 A2 1.89745 0.00000 0.00000 0.00003 0.00003 1.89748 A3 1.89964 0.00000 0.00000 0.00005 0.00005 1.89968 A4 1.93506 0.00000 0.00000 -0.00004 -0.00004 1.93502 A5 1.93891 0.00000 0.00000 -0.00003 -0.00003 1.93888 A6 1.87846 0.00000 0.00000 -0.00004 -0.00004 1.87842 A7 1.89356 0.00000 0.00000 0.00003 0.00003 1.89359 A8 1.93456 0.00000 0.00000 0.00001 0.00001 1.93457 A9 1.88623 0.00000 0.00000 0.00008 0.00008 1.88631 A10 1.92519 -0.00001 0.00000 -0.00012 -0.00012 1.92507 A11 1.85594 0.00000 0.00000 -0.00009 -0.00009 1.85585 A12 1.96528 0.00000 0.00000 0.00009 0.00009 1.96536 A13 1.89363 0.00000 0.00000 -0.00004 -0.00004 1.89359 A14 1.93455 0.00000 0.00000 0.00002 0.00002 1.93457 A15 1.88626 0.00000 0.00000 0.00006 0.00006 1.88631 A16 1.92508 0.00000 0.00000 0.00000 0.00000 1.92507 A17 1.85588 0.00000 0.00000 -0.00002 -0.00002 1.85586 A18 1.96538 0.00000 0.00000 -0.00001 -0.00001 1.96536 A19 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A20 1.93508 0.00000 0.00000 -0.00006 -0.00006 1.93502 A21 1.93889 0.00000 0.00000 -0.00001 -0.00001 1.93888 A22 1.89746 0.00000 0.00000 0.00002 0.00002 1.89748 A23 1.89962 0.00000 0.00000 0.00006 0.00006 1.89968 A24 1.87844 0.00000 0.00000 -0.00001 -0.00001 1.87842 A25 1.92372 0.00000 0.00000 -0.00008 -0.00008 1.92364 A26 1.91269 -0.00001 0.00000 -0.00005 -0.00005 1.91263 A27 1.95106 0.00000 0.00000 0.00004 0.00004 1.95111 A28 1.94043 0.00000 0.00000 -0.00006 -0.00006 1.94037 A29 1.91484 0.00000 0.00000 0.00016 0.00016 1.91500 A30 1.81911 0.00000 0.00000 -0.00002 -0.00002 1.81909 A31 1.91266 0.00000 0.00000 -0.00002 -0.00002 1.91263 A32 1.92363 0.00000 0.00000 0.00002 0.00002 1.92365 A33 1.95105 0.00001 0.00000 0.00005 0.00005 1.95110 A34 1.94038 0.00000 0.00000 -0.00001 -0.00001 1.94037 A35 1.81915 0.00000 0.00000 -0.00006 -0.00006 1.81909 A36 1.91498 0.00000 0.00000 0.00002 0.00002 1.91500 A37 2.12282 0.00001 0.00000 0.00008 0.00008 2.12290 A38 1.99885 0.00000 0.00000 0.00004 0.00004 1.99890 A39 2.16117 -0.00001 0.00000 -0.00012 -0.00012 2.16105 A40 1.99891 0.00000 0.00000 -0.00002 -0.00002 1.99890 A41 2.12273 0.00002 0.00000 0.00017 0.00017 2.12290 A42 2.16120 -0.00002 0.00000 -0.00015 -0.00015 2.16105 A43 1.84551 0.00001 0.00000 0.00003 0.00003 1.84554 A44 1.84553 0.00001 0.00000 0.00001 0.00001 1.84554 A45 1.86529 -0.00001 0.00000 -0.00006 -0.00006 1.86523 A46 1.92862 0.00001 0.00000 0.00004 0.00004 1.92865 A47 1.90918 -0.00001 0.00000 -0.00013 -0.00013 1.90906 A48 1.92857 0.00001 0.00000 0.00009 0.00009 1.92865 A49 1.90900 0.00001 0.00000 0.00006 0.00006 1.90906 A50 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 D1 -1.05342 0.00000 0.00000 -0.00005 -0.00005 -1.05346 D2 3.11345 0.00000 0.00000 0.00008 0.00008 3.11352 D3 0.95210 0.00000 0.00000 -0.00009 -0.00009 0.95201 D4 1.06441 0.00000 0.00000 -0.00005 -0.00005 1.06436 D5 -1.05191 0.00000 0.00000 0.00007 0.00007 -1.05184 D6 3.06993 0.00000 0.00000 -0.00010 -0.00010 3.06983 D7 3.10584 0.00000 0.00000 -0.00005 -0.00005 3.10578 D8 0.98952 0.00000 0.00000 0.00007 0.00007 0.98958 D9 -1.17183 0.00000 0.00000 -0.00010 -0.00010 -1.17193 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 2.09501 0.00000 0.00000 0.00004 0.00004 2.09506 D12 -2.10024 0.00000 0.00000 -0.00002 -0.00002 -2.10025 D13 -2.09507 0.00000 0.00000 0.00001 0.00001 -2.09505 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.08793 0.00000 0.00000 -0.00005 -0.00005 2.08788 D16 2.10015 0.00000 0.00000 0.00011 0.00011 2.10026 D17 -2.08797 0.00000 0.00000 0.00010 0.00010 -2.08787 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 -3.08912 0.00000 0.00000 -0.00030 -0.00030 -3.08942 D20 1.05315 0.00000 0.00000 -0.00014 -0.00014 1.05301 D21 -0.95460 0.00000 0.00000 -0.00012 -0.00012 -0.95471 D22 -0.96703 0.00000 0.00000 -0.00035 -0.00035 -0.96738 D23 -3.10795 0.00000 0.00000 -0.00019 -0.00019 -3.10814 D24 1.16749 0.00000 0.00000 -0.00016 -0.00016 1.16732 D25 1.16886 0.00000 0.00000 -0.00036 -0.00036 1.16850 D26 -0.97206 0.00000 0.00000 -0.00021 -0.00021 -0.97226 D27 -2.97980 0.00000 0.00000 -0.00018 -0.00018 -2.97998 D28 -1.00356 0.00000 0.00000 0.00006 0.00006 -1.00351 D29 2.11096 0.00000 0.00000 0.00013 0.00013 2.11109 D30 1.02657 0.00001 0.00000 0.00009 0.00009 1.02665 D31 -2.14210 0.00000 0.00000 0.00016 0.00016 -2.14194 D32 3.13690 0.00000 0.00000 -0.00007 -0.00007 3.13683 D33 -0.03176 0.00000 0.00000 0.00000 0.00000 -0.03176 D34 1.05343 0.00000 0.00000 0.00003 0.00003 1.05346 D35 -1.06445 0.00000 0.00000 0.00009 0.00009 -1.06436 D36 -3.10585 0.00000 0.00000 0.00006 0.00006 -3.10578 D37 -3.11354 0.00000 0.00000 0.00002 0.00002 -3.11352 D38 1.05177 0.00000 0.00000 0.00007 0.00007 1.05184 D39 -0.98963 0.00000 0.00000 0.00004 0.00004 -0.98958 D40 -0.95206 0.00000 0.00000 0.00005 0.00005 -0.95201 D41 -3.06994 0.00000 0.00000 0.00011 0.00011 -3.06983 D42 1.17185 0.00000 0.00000 0.00008 0.00008 1.17193 D43 -1.05285 0.00000 0.00000 -0.00016 -0.00016 -1.05301 D44 3.08956 0.00000 0.00000 -0.00014 -0.00014 3.08941 D45 0.95492 0.00000 0.00000 -0.00022 -0.00022 0.95471 D46 3.10829 0.00000 0.00000 -0.00016 -0.00016 3.10814 D47 0.96752 0.00000 0.00000 -0.00014 -0.00014 0.96738 D48 -1.16712 0.00000 0.00000 -0.00022 -0.00022 -1.16733 D49 0.97238 0.00000 0.00000 -0.00013 -0.00013 0.97226 D50 -1.16840 0.00000 0.00000 -0.00011 -0.00011 -1.16851 D51 2.98016 0.00000 0.00000 -0.00018 -0.00018 2.97997 D52 -2.11092 0.00000 0.00000 -0.00017 -0.00017 -2.11109 D53 1.00361 0.00000 0.00000 -0.00011 -0.00011 1.00351 D54 2.14208 0.00000 0.00000 -0.00014 -0.00014 2.14194 D55 -1.02658 -0.00001 0.00000 -0.00007 -0.00007 -1.02665 D56 0.03187 0.00000 0.00000 -0.00011 -0.00011 0.03176 D57 -3.13679 0.00000 0.00000 -0.00004 -0.00004 -3.13683 D58 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D59 2.13059 0.00000 0.00000 0.00021 0.00021 2.13080 D60 -2.09075 0.00000 0.00000 0.00020 0.00020 -2.09055 D61 -2.13117 0.00001 0.00000 0.00038 0.00038 -2.13079 D62 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00001 D63 2.06147 0.00000 0.00000 0.00037 0.00037 2.06184 D64 2.09033 0.00000 0.00000 0.00023 0.00023 2.09056 D65 -2.06206 0.00000 0.00000 0.00023 0.00023 -2.06183 D66 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00001 D67 2.43450 0.00000 0.00000 -0.00015 -0.00015 2.43435 D68 -1.70909 0.00000 0.00000 -0.00010 -0.00010 -1.70919 D69 0.37007 0.00001 0.00000 -0.00010 -0.00010 0.36997 D70 -2.43413 0.00000 0.00000 -0.00023 -0.00023 -2.43436 D71 -0.36971 -0.00001 0.00000 -0.00026 -0.00026 -0.36998 D72 1.70948 0.00000 0.00000 -0.00030 -0.00030 1.70918 D73 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D74 -3.11389 0.00000 0.00000 -0.00004 -0.00004 -3.11392 D75 3.11381 0.00000 0.00000 0.00011 0.00011 3.11392 D76 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D77 -0.62895 -0.00001 0.00000 -0.00006 -0.00006 -0.62901 D78 1.47018 0.00000 0.00000 0.00003 0.00003 1.47021 D79 -2.69393 0.00000 0.00000 -0.00003 -0.00003 -2.69395 D80 0.62881 0.00001 0.00000 0.00020 0.00020 0.62902 D81 -1.47036 0.00000 0.00000 0.00015 0.00015 -1.47021 D82 2.69391 -0.00001 0.00000 0.00005 0.00005 2.69396 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000577 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.599143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5551 -DE/DX = 0.0 ! ! R2 R(1,4) 1.553 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5436 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5161 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5551 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5436 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0936 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5161 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0925 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0938 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0976 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5626 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4308 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0976 -DE/DX = 0.0 ! ! R18 R(11,20) 1.4307 -DE/DX = 0.0 ! ! R19 R(15,16) 1.086 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3389 -DE/DX = 0.0 ! ! R21 R(17,18) 1.086 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4105 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4106 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1059 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.6254 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.7156 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.8413 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.8706 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.0914 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.6279 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.493 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.8423 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.0732 -DE/DX = 0.0 ! ! A10 A(9,2,14) 110.3051 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.3378 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.602 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.4972 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.8413 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.0746 -DE/DX = 0.0 ! ! A16 A(11,3,13) 110.2987 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.3339 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.6078 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.6273 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.8718 -DE/DX = 0.0 ! ! A21 A(1,4,8) 111.0899 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.7162 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.8405 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.6264 -DE/DX = 0.0 ! ! A25 A(2,9,10) 110.221 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5888 -DE/DX = 0.0 ! ! A27 A(2,9,19) 111.7875 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.1784 -DE/DX = 0.0 ! ! A29 A(10,9,19) 109.7123 -DE/DX = 0.0 ! ! A30 A(11,9,19) 104.2271 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5871 -DE/DX = 0.0 ! ! A32 A(3,11,12) 110.2158 -DE/DX = 0.0 ! ! A33 A(3,11,20) 111.7871 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.1756 -DE/DX = 0.0 ! ! A35 A(9,11,20) 104.2295 -DE/DX = 0.0 ! ! A36 A(12,11,20) 109.7204 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.6289 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.5259 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8256 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.5294 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.6236 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8274 -DE/DX = 0.0 ! ! A43 A(9,19,21) 105.7397 -DE/DX = 0.0 ! ! A44 A(11,20,21) 105.741 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.8734 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5016 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.3882 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4986 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.3775 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.1364 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -60.3562 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.3875 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.5513 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 60.9862 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -60.2701 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 175.8938 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 177.9513 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 56.695 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -67.1411 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.003 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.0354 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.3347 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.0386 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0002 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.6297 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.3295 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.6321 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -176.9934 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 60.341 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -54.6943 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -55.407 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.0726 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 66.892 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 66.9709 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -55.6947 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -170.73 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.5 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 120.9491 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 58.8179 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -122.733 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.7311 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.8198 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 60.3568 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -60.9887 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -177.9519 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.3927 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 60.2618 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -56.7014 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.5491 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -175.8946 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 67.1422 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -60.324 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 177.0185 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 54.713 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.0922 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 55.4347 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -66.8708 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.7133 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -66.9442 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 170.7504 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -120.9466 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.5028 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 122.7319 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -58.8187 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.8258 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.7248 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0119 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 122.0735 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -119.7912 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -122.107 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) -0.0216 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 118.1137 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) 119.7673 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -118.1472 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) -0.0119 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) 139.4864 -DE/DX = 0.0 ! ! D68 D(10,9,19,21) -97.9238 -DE/DX = 0.0 ! ! D69 D(11,9,19,21) 21.2033 -DE/DX = 0.0 ! ! D70 D(3,11,20,21) -139.4653 -DE/DX = 0.0 ! ! D71 D(9,11,20,21) -21.1829 -DE/DX = 0.0 ! ! D72 D(12,11,20,21) 97.9462 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) -0.0023 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) -178.4126 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) 178.4084 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0019 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) -36.0365 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) 84.2352 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) -154.3507 -DE/DX = 0.0 ! ! D80 D(11,20,21,19) 36.0284 -DE/DX = 0.0 ! ! D81 D(11,20,21,22) -84.2451 -DE/DX = 0.0 ! ! D82 D(11,20,21,23) 154.3496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d,p)|C9H12O2|XS3015|2 2-Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,-1.8645670309,3.017349865,0 .0341875377|C,-0.3115786383,3.0350231562,0.1128370532|C,-1.2009191537, 5.4641756957,-0.1237292881|C,-2.3962302474,4.4696132373,-0.1072871694| H,-2.1653343125,2.4077306028,-0.8210387713|H,-2.2585230986,2.540078398 2,0.9360674114|H,-2.9634902264,4.5879446238,-1.0334281002|H,-3.0597173 482,4.7284640811,0.7228691017|C,0.2373352009,3.6628782536,-1.186097380 7|H,1.3347508677,3.6406972704,-1.1839216358|C,-0.2974921195,5.12420827 08,-1.3283373269|H,0.5285066034,5.8437135044,-1.3979670798|H,-1.554698 537,6.4965314131,-0.1942592043|H,0.0830291499,2.0232882671,0.241531578 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00000413,0.00001017,-0.00000642|||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 12 minutes 53.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 12:24:58 2018.