Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10424. 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 01-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\bothoptfr eq631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=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 -1.18794 0.74468 0. C -1.18804 -0.65156 0.00003 C -2.18993 -1.41824 0.7889 C -3.13672 -0.62004 1.6355 C -3.13658 0.71357 1.6355 C -2.18962 1.51157 0.78888 H -0.75416 1.29374 -0.84058 H -0.75436 -1.20073 -0.84054 H -3.82434 -1.21712 2.23937 H -3.82406 1.3108 2.23938 O -2.25924 -2.63014 0.75204 O -2.2587 2.72348 0.75201 C 1.28664 0.04637 0.54802 H 1.32996 0.04643 -0.54983 H 2.34325 0.04622 0.8928 C 0.52609 1.20418 1.1781 H 0.68888 2.23031 0.89359 C 0.02876 0.75195 2.4166 H -0.37118 1.37682 3.19752 C 0.5258 -1.11134 1.17795 H 0.68843 -2.13749 0.89337 C 0.02859 -0.65913 2.41652 H -0.37146 -1.28401 3.19738 Add virtual bond connecting atoms C16 and C1 Dist= 4.03D+00. Add virtual bond connecting atoms C20 and C2 Dist= 4.02D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4879 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.13 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4879 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.1298 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5001 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.2144 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3336 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0927 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5001 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.0927 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.2144 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.1114 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5218 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.5218 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0772 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4092 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0772 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.4111 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0772 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4092 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0772 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.0217 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1362 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 102.4607 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.5666 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 97.8918 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 89.8641 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.0197 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.1367 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 102.4643 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 114.5661 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 97.8958 calculate D2E/DX2 analytically ! ! A12 A(8,2,20) 89.8613 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.7455 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 122.4479 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.8036 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 122.143 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 114.7284 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 123.1269 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.1429 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 123.127 calculate D2E/DX2 analytically ! ! A21 A(6,5,10) 114.7284 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.7453 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.4489 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.8028 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 105.812 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 115.6814 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 115.681 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 110.2905 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 110.2906 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.0636 calculate D2E/DX2 analytically ! ! A31 A(1,16,13) 90.5181 calculate D2E/DX2 analytically ! ! A32 A(1,16,17) 100.4292 calculate D2E/DX2 analytically ! ! A33 A(1,16,18) 97.636 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 122.673 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 107.224 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 126.24 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.5949 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.7182 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.4587 calculate D2E/DX2 analytically ! ! A40 A(2,20,13) 90.5244 calculate D2E/DX2 analytically ! ! A41 A(2,20,21) 100.4291 calculate D2E/DX2 analytically ! ! A42 A(2,20,22) 97.6376 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 122.6721 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 107.2231 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 126.239 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.7181 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4591 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.5947 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0041 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 155.5145 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) -107.2784 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -155.5119 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0015 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,20) 97.2056 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 107.28 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) -97.2096 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,20) -0.0025 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 3.392 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -175.9859 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) 160.1824 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -19.1955 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) -106.3356 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) 74.2864 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,13) 38.635 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) 162.0431 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,18) -68.8215 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,13) 162.9314 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,17) -73.6605 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,18) 55.4749 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,13) -82.272 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,17) 41.1361 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,18) 170.2715 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -3.3974 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,11) 175.9821 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -160.1828 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,11) 19.1967 calculate D2E/DX2 analytically ! ! D29 D(20,2,3,4) 106.3367 calculate D2E/DX2 analytically ! ! D30 D(20,2,3,11) -74.2838 calculate D2E/DX2 analytically ! ! D31 D(1,2,20,13) -38.6298 calculate D2E/DX2 analytically ! ! D32 D(1,2,20,21) -162.0384 calculate D2E/DX2 analytically ! ! D33 D(1,2,20,22) 68.8269 calculate D2E/DX2 analytically ! ! D34 D(3,2,20,13) -162.9265 calculate D2E/DX2 analytically ! ! D35 D(3,2,20,21) 73.6649 calculate D2E/DX2 analytically ! ! D36 D(3,2,20,22) -55.4699 calculate D2E/DX2 analytically ! ! D37 D(8,2,20,13) 82.2775 calculate D2E/DX2 analytically ! ! D38 D(8,2,20,21) -41.1311 calculate D2E/DX2 analytically ! ! D39 D(8,2,20,22) -170.2659 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) 3.4357 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) -177.0314 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,5) -175.9547 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,9) 3.5782 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) 0.0015 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,10) 179.4937 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,6) -179.4918 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,10) 0.0004 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -3.436 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) 175.9528 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,1) 177.0322 calculate D2E/DX2 analytically ! ! D51 D(10,5,6,12) -3.579 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,1) 54.3808 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -48.3786 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 152.5402 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,1) 174.3901 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 71.6307 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -87.4505 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,1) -69.9278 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) -172.6872 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) 28.2316 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,2) -54.3779 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 48.3853 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -152.5409 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,2) -174.3869 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -71.6237 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 87.4501 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,2) 69.931 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) 172.6942 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) -28.232 calculate D2E/DX2 analytically ! ! D70 D(1,16,18,19) -100.727 calculate D2E/DX2 analytically ! ! D71 D(1,16,18,22) 74.0159 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) 166.3431 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) -18.914 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) 8.2213 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) -177.0358 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) -0.001 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) -174.7536 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) 174.7509 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) -0.0017 calculate D2E/DX2 analytically ! ! D80 D(2,20,22,18) -74.0216 calculate D2E/DX2 analytically ! ! D81 D(2,20,22,23) 100.7221 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) 18.9154 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) -166.3409 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) 177.0295 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) -8.2268 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187943 0.744681 0.000000 2 6 0 -1.188043 -0.651559 0.000030 3 6 0 -2.189926 -1.418243 0.788902 4 6 0 -3.136724 -0.620042 1.635497 5 6 0 -3.136578 0.713574 1.635501 6 6 0 -2.189622 1.511574 0.788881 7 1 0 -0.754157 1.293740 -0.840582 8 1 0 -0.754357 -1.200727 -0.840540 9 1 0 -3.824342 -1.217120 2.239368 10 1 0 -3.824060 1.310801 2.239379 11 8 0 -2.259237 -2.630138 0.752039 12 8 0 -2.258702 2.723485 0.752010 13 6 0 1.286644 0.046370 0.548024 14 1 0 1.329964 0.046432 -0.549834 15 1 0 2.343249 0.046218 0.892798 16 6 0 0.526091 1.204177 1.178101 17 1 0 0.688884 2.230310 0.893588 18 6 0 0.028762 0.751948 2.416601 19 1 0 -0.371175 1.376825 3.197522 20 6 0 0.525799 -1.111341 1.177954 21 1 0 0.688429 -2.137485 0.893372 22 6 0 0.028595 -0.659133 2.416522 23 1 0 -0.371464 -1.284009 3.197381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396240 0.000000 3 C 2.510892 1.487916 0.000000 4 C 2.887052 2.544229 1.500091 0.000000 5 C 2.544211 2.887065 2.481436 1.333616 0.000000 6 C 1.487891 2.510894 2.929817 2.481441 1.500098 7 H 1.093716 2.163117 3.474407 3.933212 3.484754 8 H 2.163127 1.093722 2.182488 3.484771 3.933231 9 H 3.976686 3.504935 2.194452 1.092694 2.136646 10 H 3.504914 3.976698 3.495992 2.136647 1.092694 11 O 3.619756 2.372288 1.214435 2.364523 3.568003 12 O 2.372279 3.619766 4.142463 3.568003 2.364522 13 C 2.628983 2.628969 3.780166 4.603573 4.603549 14 H 2.670154 2.670187 4.040682 5.017087 5.017047 15 H 3.708673 3.708632 4.764989 5.570064 5.570052 16 C 2.130017 2.787447 3.795433 4.117426 3.723580 17 H 2.555009 3.553374 4.648704 4.828065 4.181517 18 C 2.705621 3.047993 3.504527 3.537341 3.260516 19 H 3.360188 3.873702 4.113601 3.751754 3.244575 20 C 2.787347 2.129826 2.760564 3.723546 4.117362 21 H 3.553275 2.554835 2.968695 4.181528 4.828040 22 C 3.047989 2.705494 2.854335 3.260487 3.537321 23 H 3.873689 3.360037 3.020860 3.244533 3.751755 6 7 8 9 10 6 C 0.000000 7 H 2.182467 0.000000 8 H 3.474417 2.494467 0.000000 9 H 3.495997 5.021608 4.348668 0.000000 10 H 2.194457 4.348650 5.021628 2.527921 0.000000 11 O 4.142461 4.494277 2.616140 2.580372 4.493534 12 O 1.214438 2.616138 4.494297 4.493532 2.580366 13 C 3.780114 2.765687 2.765691 5.529849 5.529807 14 H 4.040580 2.446195 2.446285 5.995255 5.995190 15 H 4.764975 3.762292 3.762246 6.438047 6.438024 16 C 2.760631 2.392099 3.390873 5.090701 4.479006 17 H 2.968727 2.442719 4.106356 5.836532 4.798262 18 C 2.854423 3.393485 3.877523 4.330710 3.897174 19 H 3.021003 4.057076 4.805887 4.423909 3.583966 20 C 3.795336 3.390751 2.391884 4.479008 5.090645 21 H 4.648626 4.106209 2.442457 4.798320 5.836520 22 C 3.504521 3.877517 3.393345 3.897160 4.330701 23 H 4.113618 4.805870 4.056889 3.583941 4.423938 11 12 13 14 15 11 O 0.000000 12 O 5.353623 0.000000 13 C 4.447313 4.447250 0.000000 14 H 4.662753 4.662610 1.098712 0.000000 15 H 5.325934 5.325930 1.111433 1.762933 0.000000 16 C 4.758314 3.200769 1.521826 2.229875 2.173552 17 H 5.686423 2.991911 2.290486 2.695139 2.739924 18 C 4.409559 3.448233 2.360442 3.315210 2.859525 19 H 5.059735 3.369982 3.396809 4.325101 3.801364 20 C 3.200715 4.758231 1.521838 2.229881 2.173564 21 H 2.991892 5.686352 2.290491 2.695163 2.739888 22 C 3.448121 4.409584 2.360446 3.315215 2.859524 23 H 3.369785 5.059794 3.396811 4.325107 3.801352 16 17 18 19 20 16 C 0.000000 17 H 1.077218 0.000000 18 C 1.409159 2.222810 0.000000 19 H 2.216519 2.675869 1.077153 0.000000 20 C 2.315518 3.357691 2.291973 3.327790 0.000000 21 H 3.357697 4.367795 3.332298 4.333848 1.077222 22 C 2.291967 3.332295 1.411081 2.216958 1.409168 23 H 3.327787 4.333848 2.216962 2.660834 2.216524 21 22 23 21 H 0.000000 22 C 2.222812 0.000000 23 H 2.675865 1.077153 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.048920 0.698118 -1.074684 2 6 0 -0.049018 -0.698122 -1.074654 3 6 0 -1.050900 -1.464807 -0.285782 4 6 0 -1.997699 -0.666608 0.560813 5 6 0 -1.997555 0.667008 0.560817 6 6 0 -1.050600 1.465010 -0.285803 7 1 0 0.384865 1.247177 -1.915266 8 1 0 0.384669 -1.247290 -1.915224 9 1 0 -2.685316 -1.263686 1.164684 10 1 0 -2.685038 1.264235 1.164695 11 8 0 -1.120210 -2.676702 -0.322645 12 8 0 -1.119681 2.676921 -0.322674 13 6 0 2.425668 -0.000190 -0.526660 14 1 0 2.468988 -0.000128 -1.624518 15 1 0 3.482273 -0.000341 -0.181886 16 6 0 1.665114 1.157616 0.103417 17 1 0 1.827905 2.183749 -0.181096 18 6 0 1.167785 0.705386 1.341917 19 1 0 0.767847 1.330263 2.122838 20 6 0 1.664825 -1.157902 0.103270 21 1 0 1.827456 -2.184046 -0.181312 22 6 0 1.167620 -0.705695 1.341838 23 1 0 0.767562 -1.330571 2.122697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623615 1.0473846 0.6826805 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 784.5802125059 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= 215 RedAO= T EigKep= 5.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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. 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) = -575.523295220 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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 nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 1.98D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 1.20D-01 7.08D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.17D-03 6.32D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 6.01D-06 3.86D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 1.03D-08 1.19D-05. 63 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 8.14D-12 3.34D-07. 10 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 7.53D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 403 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13275 -19.13274 -10.27513 -10.27511 -10.22606 Alpha occ. eigenvalues -- -10.22604 -10.21496 -10.21471 -10.21384 -10.20535 Alpha occ. eigenvalues -- -10.20480 -10.20422 -10.20373 -1.03889 -1.03701 Alpha occ. eigenvalues -- -0.88745 -0.83111 -0.77014 -0.72951 -0.72641 Alpha occ. eigenvalues -- -0.67976 -0.62082 -0.58477 -0.57881 -0.55118 Alpha occ. eigenvalues -- -0.53743 -0.49332 -0.48102 -0.46584 -0.46526 Alpha occ. eigenvalues -- -0.44854 -0.41758 -0.40911 -0.40888 -0.40017 Alpha occ. eigenvalues -- -0.39688 -0.39476 -0.39051 -0.38055 -0.36905 Alpha occ. eigenvalues -- -0.32908 -0.28958 -0.25764 -0.25424 -0.24483 Alpha occ. eigenvalues -- -0.24005 Alpha virt. eigenvalues -- -0.08535 -0.03702 -0.01379 0.04613 0.06772 Alpha virt. eigenvalues -- 0.07886 0.11062 0.12118 0.13361 0.13493 Alpha virt. eigenvalues -- 0.15415 0.15501 0.16405 0.17537 0.17763 Alpha virt. eigenvalues -- 0.19256 0.19307 0.21079 0.21742 0.25603 Alpha virt. eigenvalues -- 0.27250 0.29693 0.31689 0.33514 0.35180 Alpha virt. eigenvalues -- 0.36371 0.38194 0.44502 0.45076 0.48126 Alpha virt. eigenvalues -- 0.48246 0.50957 0.51846 0.52338 0.54320 Alpha virt. eigenvalues -- 0.55736 0.56204 0.57238 0.58360 0.60964 Alpha virt. eigenvalues -- 0.62045 0.62885 0.65999 0.66355 0.66859 Alpha virt. eigenvalues -- 0.67894 0.68823 0.73081 0.73824 0.74799 Alpha virt. eigenvalues -- 0.75817 0.77395 0.80065 0.80771 0.81785 Alpha virt. eigenvalues -- 0.82185 0.82712 0.83029 0.83927 0.84699 Alpha virt. eigenvalues -- 0.86285 0.87252 0.88613 0.89269 0.91803 Alpha virt. eigenvalues -- 0.92103 0.93450 0.95926 0.96489 0.98273 Alpha virt. eigenvalues -- 0.99104 1.02987 1.03840 1.05778 1.09555 Alpha virt. eigenvalues -- 1.10287 1.12279 1.15093 1.19441 1.22276 Alpha virt. eigenvalues -- 1.23263 1.25578 1.27150 1.28566 1.36295 Alpha virt. eigenvalues -- 1.39293 1.40494 1.42491 1.42718 1.44265 Alpha virt. eigenvalues -- 1.45123 1.46786 1.49267 1.52290 1.55810 Alpha virt. eigenvalues -- 1.56157 1.65323 1.66108 1.69039 1.69475 Alpha virt. eigenvalues -- 1.76977 1.78445 1.79595 1.83317 1.83925 Alpha virt. eigenvalues -- 1.85455 1.85887 1.89819 1.91564 1.91966 Alpha virt. eigenvalues -- 1.92652 1.93468 1.94703 1.98273 2.00370 Alpha virt. eigenvalues -- 2.02566 2.05832 2.06633 2.08721 2.08825 Alpha virt. eigenvalues -- 2.11757 2.12601 2.15278 2.20561 2.21502 Alpha virt. eigenvalues -- 2.23478 2.23929 2.26826 2.27330 2.31523 Alpha virt. eigenvalues -- 2.32072 2.34317 2.36881 2.41418 2.45152 Alpha virt. eigenvalues -- 2.47338 2.52450 2.57649 2.58263 2.60727 Alpha virt. eigenvalues -- 2.63071 2.63954 2.64378 2.65396 2.67881 Alpha virt. eigenvalues -- 2.68530 2.71603 2.79356 2.84768 2.90597 Alpha virt. eigenvalues -- 2.96414 2.97557 2.98910 3.04774 3.18899 Alpha virt. eigenvalues -- 3.26606 4.02199 4.07224 4.10366 4.20503 Alpha virt. eigenvalues -- 4.26777 4.31540 4.36275 4.41416 4.52833 Alpha virt. eigenvalues -- 4.59366 4.63106 4.69391 4.94657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.486159 0.283157 -0.005039 0.002620 -0.114257 0.347501 2 C 0.283157 5.486187 0.347480 -0.114255 0.002620 -0.005035 3 C -0.005039 0.347480 4.386621 0.378462 -0.017065 -0.016976 4 C 0.002620 -0.114255 0.378462 5.239791 0.423845 -0.017065 5 C -0.114257 0.002620 -0.017065 0.423845 5.239799 0.378456 6 C 0.347501 -0.005035 -0.016976 -0.017065 0.378456 4.386598 7 H 0.344456 -0.031481 0.001963 -0.000445 0.005805 -0.026450 8 H -0.031475 0.344454 -0.026451 0.005804 -0.000445 0.001963 9 H -0.000820 0.007166 -0.032093 0.338786 -0.034153 0.003263 10 H 0.007166 -0.000820 0.003263 -0.034154 0.338784 -0.032092 11 O 0.005678 -0.075130 0.522546 -0.066531 0.005950 -0.000038 12 O -0.075130 0.005678 -0.000038 0.005950 -0.066534 0.522546 13 C -0.030418 -0.030424 0.001838 0.000121 0.000121 0.001836 14 H -0.003203 -0.003202 0.000350 -0.000005 -0.000005 0.000350 15 H 0.003636 0.003636 -0.000035 -0.000001 -0.000001 -0.000035 16 C 0.114135 -0.034978 -0.000436 -0.001309 -0.000779 -0.008171 17 H -0.018471 0.002738 -0.000011 -0.000040 0.000174 -0.001986 18 C -0.007247 -0.039391 -0.002350 0.001201 0.003904 -0.007549 19 H -0.000140 -0.000324 -0.000072 0.000137 0.000230 0.001665 20 C -0.034988 0.114149 -0.008179 -0.000779 -0.001309 -0.000436 21 H 0.002739 -0.018478 -0.001987 0.000174 -0.000040 -0.000011 22 C -0.039398 -0.007262 -0.007551 0.003906 0.001201 -0.002349 23 H -0.000324 -0.000140 0.001666 0.000230 0.000137 -0.000072 7 8 9 10 11 12 1 C 0.344456 -0.031475 -0.000820 0.007166 0.005678 -0.075130 2 C -0.031481 0.344454 0.007166 -0.000820 -0.075130 0.005678 3 C 0.001963 -0.026451 -0.032093 0.003263 0.522546 -0.000038 4 C -0.000445 0.005804 0.338786 -0.034154 -0.066531 0.005950 5 C 0.005805 -0.000445 -0.034153 0.338784 0.005950 -0.066534 6 C -0.026450 0.001963 0.003263 -0.032092 -0.000038 0.522546 7 H 0.555931 -0.006741 0.000016 -0.000148 -0.000060 0.001786 8 H -0.006741 0.555926 -0.000148 0.000016 0.001787 -0.000060 9 H 0.000016 -0.000148 0.563859 -0.006955 0.002506 -0.000070 10 H -0.000148 0.000016 -0.006955 0.563859 -0.000070 0.002506 11 O -0.000060 0.001787 0.002506 -0.000070 8.099929 0.000000 12 O 0.001786 -0.000060 -0.000070 0.002506 0.000000 8.099946 13 C -0.003407 -0.003408 0.000001 0.000001 0.000214 0.000214 14 H 0.001587 0.001587 0.000000 0.000000 0.000002 0.000002 15 H 0.000064 0.000064 0.000000 0.000000 -0.000002 -0.000002 16 C -0.010267 0.000506 0.000013 -0.000062 -0.000016 -0.004262 17 H -0.000203 -0.000096 0.000000 -0.000004 0.000000 0.004566 18 C 0.000504 0.001055 0.000053 -0.000113 0.000204 -0.002878 19 H -0.000085 0.000008 -0.000007 0.000132 0.000000 0.000178 20 C 0.000505 -0.010276 -0.000062 0.000013 -0.004260 -0.000016 21 H -0.000096 -0.000204 -0.000004 0.000000 0.004566 0.000000 22 C 0.001055 0.000505 -0.000113 0.000053 -0.002879 0.000204 23 H 0.000008 -0.000086 0.000132 -0.000007 0.000179 0.000000 13 14 15 16 17 18 1 C -0.030418 -0.003203 0.003636 0.114135 -0.018471 -0.007247 2 C -0.030424 -0.003202 0.003636 -0.034978 0.002738 -0.039391 3 C 0.001838 0.000350 -0.000035 -0.000436 -0.000011 -0.002350 4 C 0.000121 -0.000005 -0.000001 -0.001309 -0.000040 0.001201 5 C 0.000121 -0.000005 -0.000001 -0.000779 0.000174 0.003904 6 C 0.001836 0.000350 -0.000035 -0.008171 -0.001986 -0.007549 7 H -0.003407 0.001587 0.000064 -0.010267 -0.000203 0.000504 8 H -0.003408 0.001587 0.000064 0.000506 -0.000096 0.001055 9 H 0.000001 0.000000 0.000000 0.000013 0.000000 0.000053 10 H 0.000001 0.000000 0.000000 -0.000062 -0.000004 -0.000113 11 O 0.000214 0.000002 -0.000002 -0.000016 0.000000 0.000204 12 O 0.000214 0.000002 -0.000002 -0.004262 0.004566 -0.002878 13 C 5.124811 0.365924 0.343003 0.358643 -0.039432 -0.066173 14 H 0.365924 0.574138 -0.034068 -0.033838 -0.001063 0.005023 15 H 0.343003 -0.034068 0.558909 -0.024374 -0.000012 -0.001191 16 C 0.358643 -0.033838 -0.024374 5.071173 0.366184 0.512322 17 H -0.039432 -0.001063 -0.000012 0.366184 0.547538 -0.037448 18 C -0.066173 0.005023 -0.001191 0.512322 -0.037448 4.924798 19 H 0.006259 -0.000107 -0.000185 -0.050620 -0.003323 0.373631 20 C 0.358643 -0.033839 -0.024373 -0.069644 0.004906 -0.049946 21 H -0.039430 -0.001063 -0.000013 0.004906 -0.000133 0.006971 22 C -0.066177 0.005023 -0.001190 -0.049944 0.006971 0.531334 23 H 0.006259 -0.000107 -0.000185 0.006085 -0.000104 -0.046908 19 20 21 22 23 1 C -0.000140 -0.034988 0.002739 -0.039398 -0.000324 2 C -0.000324 0.114149 -0.018478 -0.007262 -0.000140 3 C -0.000072 -0.008179 -0.001987 -0.007551 0.001666 4 C 0.000137 -0.000779 0.000174 0.003906 0.000230 5 C 0.000230 -0.001309 -0.000040 0.001201 0.000137 6 C 0.001665 -0.000436 -0.000011 -0.002349 -0.000072 7 H -0.000085 0.000505 -0.000096 0.001055 0.000008 8 H 0.000008 -0.010276 -0.000204 0.000505 -0.000086 9 H -0.000007 -0.000062 -0.000004 -0.000113 0.000132 10 H 0.000132 0.000013 0.000000 0.000053 -0.000007 11 O 0.000000 -0.004260 0.004566 -0.002879 0.000179 12 O 0.000178 -0.000016 0.000000 0.000204 0.000000 13 C 0.006259 0.358643 -0.039430 -0.066177 0.006259 14 H -0.000107 -0.033839 -0.001063 0.005023 -0.000107 15 H -0.000185 -0.024373 -0.000013 -0.001190 -0.000185 16 C -0.050620 -0.069644 0.004906 -0.049944 0.006085 17 H -0.003323 0.004906 -0.000133 0.006971 -0.000104 18 C 0.373631 -0.049946 0.006971 0.531334 -0.046908 19 H 0.563893 0.006085 -0.000104 -0.046911 -0.003179 20 C 0.006085 5.071219 0.366182 0.512308 -0.050619 21 H -0.000104 0.366182 0.547545 -0.037447 -0.003323 22 C -0.046911 0.512308 -0.037447 4.924834 0.373631 23 H -0.003179 -0.050619 -0.003323 0.373631 0.563887 Mulliken charges: 1 1 C -0.236338 2 C -0.236347 3 C 0.474094 4 C -0.166441 5 C -0.166437 6 C 0.474089 7 H 0.165702 8 H 0.165713 9 H 0.158631 10 H 0.158631 11 O -0.494575 12 O -0.494588 13 C -0.289020 14 H 0.156515 15 H 0.176355 16 C -0.145267 17 H 0.169249 18 C -0.099804 19 H 0.152836 20 C -0.145283 21 H 0.169248 22 C -0.099803 23 H 0.152840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070635 2 C -0.070634 3 C 0.474094 4 C -0.007810 5 C -0.007806 6 C 0.474089 11 O -0.494575 12 O -0.494588 13 C 0.043850 16 C 0.023982 18 C 0.053032 20 C 0.023965 22 C 0.053037 APT charges: 1 1 C -0.520240 2 C -0.520217 3 C -0.443189 4 C -0.502230 5 C -0.502230 6 C -0.443198 7 H 0.511723 8 H 0.511727 9 H 0.622971 10 H 0.622967 11 O 0.254736 12 O 0.254724 13 C -1.016238 14 H 0.434140 15 H 0.635250 16 C -0.476773 17 H 0.536769 18 C -0.502935 19 H 0.492612 20 C -0.476800 21 H 0.536767 22 C -0.502950 23 H 0.492614 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008517 2 C -0.008490 3 C -0.443189 4 C 0.120741 5 C 0.120737 6 C -0.443198 11 O 0.254736 12 O 0.254724 13 C 0.053152 16 C 0.059996 18 C -0.010323 20 C 0.059967 22 C -0.010336 Electronic spatial extent (au): = 1833.1088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5022 Y= -0.0005 Z= 0.7033 Tot= 2.5992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1814 YY= -90.7759 ZZ= -69.9179 XY= -0.0018 XZ= -5.2241 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4436 YY= -14.1508 ZZ= 6.7072 XY= -0.0018 XZ= -5.2241 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.7871 YYY= -0.0090 ZZZ= -1.5864 XYY= 26.5778 XXY= 0.0062 XXZ= -0.1184 XZZ= -3.4610 YZZ= 0.0001 YYZ= 8.2671 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.0389 YYYY= -1094.5409 ZZZZ= -367.1983 XXXY= -0.0028 XXXZ= -34.3991 YYYX= -0.0071 YYYZ= 0.0063 ZZZX= -10.4507 ZZZY= 0.0013 XXYY= -343.0069 XXZZ= -239.9459 YYZZ= -206.0027 XXYZ= 0.0015 YYXZ= -13.9946 ZZXY= 0.0022 N-N= 7.845802125059D+02 E-N=-2.908007616434D+03 KE= 5.703063643923D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 184.643 0.005 279.524 4.519 -0.004 167.094 Calling FoFJK, ICntrl= 100147 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 0.002455432 0.017799640 -0.003438221 2 6 0.002450843 -0.017800804 -0.003434697 3 6 -0.002823022 0.018818083 -0.004729712 4 6 0.002696078 -0.015765303 -0.000094083 5 6 0.002701332 0.015764929 -0.000096025 6 6 -0.002832606 -0.018817134 -0.004725831 7 1 -0.005707380 -0.002308668 0.002263760 8 1 -0.005713673 0.002313613 0.002262256 9 1 0.001466095 0.002595110 -0.001850651 10 1 0.001464976 -0.002595719 -0.001850846 11 8 -0.002517714 -0.018354931 0.000184742 12 8 -0.002513907 0.018355217 0.000184211 13 6 0.001594035 -0.000002359 0.001517638 14 1 -0.002298466 0.000000271 0.003838755 15 1 -0.006713856 -0.000000297 0.002624224 16 6 -0.003533452 -0.011379544 -0.004426568 17 1 0.001732426 0.005698571 0.003023482 18 6 0.013298854 -0.016793231 0.002655780 19 1 -0.003358770 0.002862336 0.002414571 20 6 -0.003527391 0.011378793 -0.004422603 21 1 0.001731636 -0.005696996 0.003024803 22 6 0.013308506 0.016789938 0.002660807 23 1 -0.003359975 -0.002861515 0.002414211 ------------------------------------------------------------------- Cartesian Forces: Max 0.018818083 RMS 0.007819480 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018454637 RMS 0.003769623 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02673 0.00324 0.00540 0.00598 0.00832 Eigenvalues --- 0.01179 0.01227 0.01447 0.01492 0.01854 Eigenvalues --- 0.01992 0.02174 0.02217 0.02791 0.03103 Eigenvalues --- 0.03355 0.03522 0.03712 0.03981 0.04159 Eigenvalues --- 0.04468 0.04576 0.05139 0.05309 0.05537 Eigenvalues --- 0.06310 0.07492 0.07655 0.09418 0.09925 Eigenvalues --- 0.10240 0.10823 0.10945 0.11866 0.13886 Eigenvalues --- 0.15897 0.15940 0.17584 0.20364 0.21297 Eigenvalues --- 0.22517 0.24196 0.24800 0.28121 0.29735 Eigenvalues --- 0.30828 0.31396 0.31430 0.33374 0.33440 Eigenvalues --- 0.34367 0.34476 0.35017 0.35102 0.38287 Eigenvalues --- 0.38373 0.38417 0.38590 0.40325 0.41705 Eigenvalues --- 0.59144 0.87991 0.88033 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D60 1 -0.54650 -0.54648 -0.15971 0.15968 0.15283 D69 D28 D13 D27 D12 1 -0.15283 0.12817 -0.12814 0.11547 -0.11545 RFO step: Lambda0=1.933937869D-04 Lambda=-9.61861422D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04514499 RMS(Int)= 0.00065524 Iteration 2 RMS(Cart)= 0.00059102 RMS(Int)= 0.00035655 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00035655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63851 0.01395 0.00000 0.02175 0.02198 2.66049 R2 2.81171 -0.00172 0.00000 -0.01407 -0.01424 2.79747 R3 2.06682 -0.00516 0.00000 -0.01457 -0.01457 2.05225 R4 4.02515 0.00709 0.00000 0.12760 0.12771 4.15286 R5 2.81175 -0.00173 0.00000 -0.01410 -0.01426 2.79749 R6 2.06683 -0.00517 0.00000 -0.01458 -0.01458 2.05225 R7 4.02479 0.00709 0.00000 0.12770 0.12781 4.15260 R8 2.83476 -0.00493 0.00000 -0.02239 -0.02222 2.81254 R9 2.29495 0.01845 0.00000 0.02358 0.02358 2.31853 R10 2.52017 0.01092 0.00000 0.02020 0.02052 2.54069 R11 2.06489 -0.00336 0.00000 -0.00997 -0.00997 2.05493 R12 2.83478 -0.00493 0.00000 -0.02240 -0.02223 2.81255 R13 2.06489 -0.00336 0.00000 -0.00996 -0.00996 2.05493 R14 2.29496 0.01845 0.00000 0.02358 0.02358 2.31854 R15 2.07627 -0.00393 0.00000 -0.01332 -0.01332 2.06295 R16 2.10030 -0.00557 0.00000 -0.01629 -0.01629 2.08401 R17 2.87583 -0.00669 0.00000 -0.02062 -0.02063 2.85521 R18 2.87586 -0.00669 0.00000 -0.02064 -0.02064 2.85521 R19 2.03565 0.00489 0.00000 0.01296 0.01296 2.04860 R20 2.66292 0.00154 0.00000 -0.00821 -0.00839 2.65454 R21 2.03552 0.00466 0.00000 0.01302 0.01302 2.04854 R22 2.66656 -0.01210 0.00000 -0.02193 -0.02246 2.64409 R23 2.03565 0.00489 0.00000 0.01295 0.01295 2.04860 R24 2.66294 0.00154 0.00000 -0.00822 -0.00839 2.65455 R25 2.03552 0.00466 0.00000 0.01302 0.01302 2.04854 A1 2.11223 -0.00001 0.00000 -0.00110 -0.00128 2.11095 A2 2.09677 0.00115 0.00000 0.00042 0.00027 2.09704 A3 1.78828 -0.00298 0.00000 -0.01156 -0.01136 1.77691 A4 1.99956 -0.00202 0.00000 -0.00734 -0.00726 1.99230 A5 1.70853 0.00380 0.00000 0.01301 0.01308 1.72162 A6 1.56843 0.00145 0.00000 0.01921 0.01913 1.58755 A7 2.11219 0.00000 0.00000 -0.00108 -0.00126 2.11094 A8 2.09678 0.00115 0.00000 0.00041 0.00025 2.09703 A9 1.78834 -0.00298 0.00000 -0.01157 -0.01137 1.77697 A10 1.99956 -0.00202 0.00000 -0.00735 -0.00727 1.99229 A11 1.70860 0.00380 0.00000 0.01298 0.01305 1.72166 A12 1.56838 0.00145 0.00000 0.01925 0.01917 1.58754 A13 2.03759 -0.00139 0.00000 -0.00271 -0.00337 2.03422 A14 2.13712 0.00253 0.00000 0.00596 0.00628 2.14340 A15 2.10842 -0.00114 0.00000 -0.00318 -0.00286 2.10556 A16 2.13180 0.00135 0.00000 0.00117 0.00091 2.13271 A17 2.00239 0.00026 0.00000 0.01289 0.01287 2.01526 A18 2.14897 -0.00161 0.00000 -0.01425 -0.01427 2.13470 A19 2.13180 0.00135 0.00000 0.00117 0.00092 2.13271 A20 2.14897 -0.00161 0.00000 -0.01426 -0.01428 2.13470 A21 2.00239 0.00026 0.00000 0.01289 0.01287 2.01526 A22 2.03759 -0.00139 0.00000 -0.00271 -0.00337 2.03422 A23 2.13714 0.00253 0.00000 0.00595 0.00627 2.14341 A24 2.10841 -0.00114 0.00000 -0.00317 -0.00286 2.10555 A25 1.84677 0.00234 0.00000 0.03026 0.03043 1.87720 A26 2.01902 -0.00023 0.00000 0.00696 0.00708 2.02610 A27 2.01901 -0.00023 0.00000 0.00697 0.00709 2.02610 A28 1.92493 -0.00217 0.00000 -0.03017 -0.03036 1.89457 A29 1.92493 -0.00217 0.00000 -0.03018 -0.03037 1.89456 A30 1.72899 0.00201 0.00000 0.00930 0.00877 1.73775 A31 1.57984 -0.00055 0.00000 -0.01818 -0.01835 1.56149 A32 1.75282 -0.00261 0.00000 0.00976 0.01052 1.76335 A33 1.70407 0.00792 0.00000 0.05228 0.05238 1.75645 A34 2.14105 0.00219 0.00000 0.02151 0.02123 2.16228 A35 1.87141 -0.00289 0.00000 -0.01012 -0.00983 1.86158 A36 2.20330 -0.00102 0.00000 -0.02845 -0.02945 2.17386 A37 2.19204 -0.00086 0.00000 -0.00677 -0.00685 2.18519 A38 1.89749 0.00093 0.00000 0.00261 0.00252 1.90001 A39 2.18967 -0.00012 0.00000 0.00197 0.00177 2.19144 A40 1.57995 -0.00056 0.00000 -0.01822 -0.01839 1.56156 A41 1.75282 -0.00261 0.00000 0.00977 0.01053 1.76335 A42 1.70410 0.00792 0.00000 0.05227 0.05238 1.75648 A43 2.14103 0.00219 0.00000 0.02150 0.02123 2.16226 A44 1.87140 -0.00288 0.00000 -0.01012 -0.00982 1.86157 A45 2.20329 -0.00102 0.00000 -0.02845 -0.02944 2.17384 A46 1.89749 0.00093 0.00000 0.00261 0.00252 1.90001 A47 2.18967 -0.00012 0.00000 0.00196 0.00176 2.19144 A48 2.19204 -0.00085 0.00000 -0.00677 -0.00685 2.18519 D1 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00005 D2 2.71424 -0.00286 0.00000 -0.02359 -0.02368 2.69056 D3 -1.87236 -0.00262 0.00000 -0.00758 -0.00773 -1.88009 D4 -2.71419 0.00286 0.00000 0.02354 0.02364 -2.69056 D5 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D6 1.69656 0.00024 0.00000 0.01598 0.01593 1.71249 D7 1.87239 0.00262 0.00000 0.00757 0.00772 1.88011 D8 -1.69663 -0.00024 0.00000 -0.01599 -0.01594 -1.71257 D9 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00003 D10 0.05920 0.00082 0.00000 0.04891 0.04897 0.10817 D11 -3.07153 0.00046 0.00000 0.04150 0.04156 -3.02997 D12 2.79571 -0.00119 0.00000 0.02827 0.02827 2.82398 D13 -0.33502 -0.00155 0.00000 0.02086 0.02086 -0.31416 D14 -1.85591 0.00185 0.00000 0.05447 0.05432 -1.80159 D15 1.29654 0.00149 0.00000 0.04706 0.04691 1.34346 D16 0.67431 0.00000 0.00000 0.00505 0.00470 0.67901 D17 2.82819 0.00177 0.00000 0.02427 0.02363 2.85181 D18 -1.20116 0.00258 0.00000 0.01518 0.01517 -1.18600 D19 2.84369 0.00042 0.00000 0.00490 0.00437 2.84805 D20 -1.28562 0.00219 0.00000 0.02412 0.02329 -1.26232 D21 0.96822 0.00300 0.00000 0.01504 0.01483 0.98305 D22 -1.43592 -0.00118 0.00000 0.00119 0.00111 -1.43481 D23 0.71796 0.00060 0.00000 0.02041 0.02003 0.73800 D24 2.97180 0.00141 0.00000 0.01132 0.01157 2.98337 D25 -0.05930 -0.00082 0.00000 -0.04888 -0.04893 -0.10823 D26 3.07147 -0.00046 0.00000 -0.04148 -0.04154 3.02993 D27 -2.79572 0.00119 0.00000 -0.02824 -0.02823 -2.82395 D28 0.33505 0.00155 0.00000 -0.02084 -0.02084 0.31421 D29 1.85593 -0.00185 0.00000 -0.05447 -0.05432 1.80161 D30 -1.29650 -0.00150 0.00000 -0.04707 -0.04692 -1.34342 D31 -0.67422 0.00000 0.00000 -0.00508 -0.00473 -0.67895 D32 -2.82810 -0.00177 0.00000 -0.02429 -0.02365 -2.85175 D33 1.20126 -0.00258 0.00000 -0.01521 -0.01519 1.18606 D34 -2.84360 -0.00042 0.00000 -0.00494 -0.00440 -2.84801 D35 1.28569 -0.00219 0.00000 -0.02415 -0.02332 1.26237 D36 -0.96813 -0.00300 0.00000 -0.01507 -0.01487 -0.98300 D37 1.43601 0.00117 0.00000 -0.00122 -0.00114 1.43487 D38 -0.71787 -0.00060 0.00000 -0.02044 -0.02006 -0.73794 D39 -2.97170 -0.00141 0.00000 -0.01135 -0.01160 -2.98330 D40 0.05996 0.00088 0.00000 0.04958 0.04970 0.10966 D41 -3.08978 0.00019 0.00000 0.02393 0.02382 -3.06597 D42 -3.07099 0.00051 0.00000 0.04225 0.04242 -3.02857 D43 0.06245 -0.00018 0.00000 0.01660 0.01653 0.07898 D44 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D45 3.13276 -0.00074 0.00000 -0.02769 -0.02752 3.10524 D46 -3.13272 0.00074 0.00000 0.02767 0.02750 -3.10522 D47 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.05997 -0.00088 0.00000 -0.04957 -0.04969 -0.10966 D49 3.07096 -0.00051 0.00000 -0.04223 -0.04239 3.02856 D50 3.08979 -0.00019 0.00000 -0.02393 -0.02382 3.06598 D51 -0.06247 0.00019 0.00000 -0.01659 -0.01652 -0.07899 D52 0.94912 -0.00404 0.00000 -0.02066 -0.02052 0.92860 D53 -0.84437 -0.00089 0.00000 -0.02368 -0.02403 -0.86840 D54 2.66233 0.00393 0.00000 0.02789 0.02813 2.69046 D55 3.04368 -0.00280 0.00000 0.00083 0.00088 3.04456 D56 1.25019 0.00036 0.00000 -0.00220 -0.00263 1.24756 D57 -1.52630 0.00518 0.00000 0.04937 0.04953 -1.47677 D58 -1.22047 -0.00503 0.00000 -0.03926 -0.03926 -1.25973 D59 -3.01396 -0.00188 0.00000 -0.04228 -0.04277 -3.05673 D60 0.49273 0.00295 0.00000 0.00928 0.00939 0.50213 D61 -0.94907 0.00404 0.00000 0.02064 0.02051 -0.92856 D62 0.84448 0.00089 0.00000 0.02366 0.02401 0.86849 D63 -2.66234 -0.00393 0.00000 -0.02788 -0.02813 -2.69047 D64 -3.04363 0.00280 0.00000 -0.00084 -0.00089 -3.04451 D65 -1.25007 -0.00035 0.00000 0.00217 0.00261 -1.24746 D66 1.52629 -0.00518 0.00000 -0.04937 -0.04953 1.47677 D67 1.22053 0.00503 0.00000 0.03924 0.03924 1.25977 D68 3.01408 0.00188 0.00000 0.04226 0.04274 3.05683 D69 -0.49274 -0.00295 0.00000 -0.00928 -0.00939 -0.50214 D70 -1.75802 0.00043 0.00000 0.01651 0.01629 -1.74173 D71 1.29182 -0.00009 0.00000 -0.00852 -0.00928 1.28254 D72 2.90323 -0.00106 0.00000 0.02067 0.02109 2.92432 D73 -0.33011 -0.00158 0.00000 -0.00436 -0.00448 -0.33460 D74 0.14349 0.00314 0.00000 0.06093 0.06002 0.20351 D75 -3.08986 0.00262 0.00000 0.03590 0.03444 -3.05541 D76 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D77 -3.05003 0.00057 0.00000 0.02558 0.02627 -3.02375 D78 3.04998 -0.00057 0.00000 -0.02556 -0.02625 3.02372 D79 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D80 -1.29192 0.00009 0.00000 0.00856 0.00932 -1.28260 D81 1.75793 -0.00043 0.00000 -0.01649 -0.01627 1.74166 D82 0.33014 0.00158 0.00000 0.00436 0.00449 0.33462 D83 -2.90320 0.00106 0.00000 -0.02069 -0.02111 -2.92430 D84 3.08975 -0.00262 0.00000 -0.03587 -0.03441 3.05534 D85 -0.14359 -0.00314 0.00000 -0.06092 -0.06000 -0.20359 Item Value Threshold Converged? Maximum Force 0.018455 0.000450 NO RMS Force 0.003770 0.000300 NO Maximum Displacement 0.175079 0.001800 NO RMS Displacement 0.045183 0.001200 NO Predicted change in Energy=-5.257346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219233 0.750513 -0.027386 2 6 0 -1.219346 -0.657359 -0.027369 3 6 0 -2.228494 -1.418556 0.743142 4 6 0 -3.135638 -0.625477 1.616784 5 6 0 -3.135502 0.718998 1.616787 6 6 0 -2.228207 1.511904 0.743140 7 1 0 -0.795877 1.295957 -0.865639 8 1 0 -0.796117 -1.202886 -0.865632 9 1 0 -3.820447 -1.206622 2.229801 10 1 0 -3.820192 1.300276 2.229811 11 8 0 -2.332604 -2.639308 0.677997 12 8 0 -2.332089 2.732678 0.678002 13 6 0 1.273717 0.046354 0.555554 14 1 0 1.298287 0.046405 -0.535834 15 1 0 2.317412 0.046206 0.911775 16 6 0 0.544720 1.200147 1.203764 17 1 0 0.714203 2.240680 0.951214 18 6 0 0.107401 0.746001 2.459051 19 1 0 -0.278528 1.376440 3.251987 20 6 0 0.544442 -1.107330 1.203652 21 1 0 0.713746 -2.147879 0.951046 22 6 0 0.107244 -0.653194 2.458992 23 1 0 -0.278816 -1.283616 3.251878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407872 0.000000 3 C 2.513401 1.480367 0.000000 4 C 2.875631 2.525159 1.488333 0.000000 5 C 2.525151 2.875632 2.480938 1.344475 0.000000 6 C 1.480357 2.513401 2.930460 2.480944 1.488336 7 H 1.086005 2.167364 3.465422 3.915203 3.459648 8 H 2.167360 1.086005 2.164803 3.459645 3.915196 9 H 3.961261 3.487440 2.188467 1.087421 2.133764 10 H 3.487431 3.961262 3.483638 2.133763 1.087421 11 O 3.637038 2.380127 1.226914 2.362562 3.578294 12 O 2.380126 3.637045 4.153037 3.578296 2.362562 13 C 2.655270 2.655254 3.800873 4.584755 4.584744 14 H 2.663117 2.663136 4.027415 4.974422 4.974398 15 H 3.726382 3.726345 4.779040 5.539309 5.539310 16 C 2.197596 2.842172 3.841938 4.128985 3.734451 17 H 2.629910 3.618682 4.700293 4.845524 4.192699 18 C 2.818217 3.148326 3.617465 3.620451 3.350605 19 H 3.468574 3.971858 4.231864 3.852875 3.356845 20 C 2.842109 2.197460 2.828092 3.734414 4.128939 21 H 3.618621 2.629789 3.038407 4.192693 4.845504 22 C 3.148335 2.818128 2.997598 3.350577 3.620445 23 H 3.971856 3.468465 3.180127 3.356800 3.852874 6 7 8 9 10 6 C 0.000000 7 H 2.164803 0.000000 8 H 3.465417 2.498843 0.000000 9 H 3.483644 4.999268 4.327620 0.000000 10 H 2.188468 4.327622 4.999262 2.506898 0.000000 11 O 4.153035 4.497849 2.609001 2.583479 4.487914 12 O 1.226916 2.609012 4.497853 4.487914 2.583474 13 C 3.800855 2.804374 2.804387 5.506684 5.506666 14 H 4.027359 2.460827 2.460899 5.951492 5.951455 15 H 4.779054 3.796530 3.796507 6.401569 6.401570 16 C 2.828161 2.467551 3.443081 5.089202 4.485004 17 H 3.038451 2.544365 4.176139 5.837955 4.804155 18 C 2.997670 3.488829 3.958285 4.392412 3.973130 19 H 3.180238 4.150780 4.886268 4.501363 3.687009 20 C 3.841880 3.442994 2.467421 4.484986 5.089165 21 H 4.700248 4.176041 2.544213 4.804175 5.837947 22 C 3.617476 3.958281 3.488746 3.973106 4.392417 23 H 4.231882 4.886256 4.150663 3.686966 4.501385 11 12 13 14 15 11 O 0.000000 12 O 5.371986 0.000000 13 C 4.498146 4.498129 0.000000 14 H 4.676516 4.676440 1.091664 0.000000 15 H 5.374875 5.374908 1.102811 1.770363 0.000000 16 C 4.826679 3.301683 1.510910 2.219275 2.135245 17 H 5.759510 3.097838 2.298840 2.714278 2.718005 18 C 4.537189 3.615264 2.339466 3.298026 2.787100 19 H 5.193350 3.561165 3.383688 4.313111 3.739655 20 C 3.301614 4.826635 1.510914 2.219279 2.135243 21 H 3.097790 5.759471 2.298835 2.714293 2.717958 22 C 3.615169 4.537224 2.339466 3.298030 2.787092 23 H 3.561012 5.193398 3.383688 4.313116 3.739640 16 17 18 19 20 16 C 0.000000 17 H 1.084073 0.000000 18 C 1.404721 2.208132 0.000000 19 H 2.214506 2.650657 1.084040 0.000000 20 C 2.307477 3.361802 2.280760 3.322961 0.000000 21 H 3.361802 4.388559 3.319078 4.324323 1.084074 22 C 2.280757 3.319080 1.399194 2.212934 1.404727 23 H 3.322959 4.324327 2.212935 2.660056 2.214511 21 22 23 21 H 0.000000 22 C 2.208129 0.000000 23 H 2.650653 1.084040 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.124348 0.703940 -1.083874 2 6 0 -0.124331 -0.703932 -1.083854 3 6 0 -1.094753 -1.465220 -0.265190 4 6 0 -1.958418 -0.672222 0.651527 5 6 0 -1.958405 0.672253 0.651527 6 6 0 -1.094735 1.465240 -0.265199 7 1 0 0.257700 1.249421 -1.941719 8 1 0 0.257688 -1.249422 -1.941706 9 1 0 -2.612558 -1.253429 1.297115 10 1 0 -2.612533 1.253470 1.297118 11 8 0 -1.201795 -2.685981 -0.325199 12 8 0 -1.201773 2.686004 -0.325207 13 6 0 2.394061 0.000010 -0.622837 14 1 0 2.365536 0.000061 -1.714129 15 1 0 3.453841 -0.000042 -0.317785 16 6 0 1.697338 1.153737 0.060054 17 1 0 1.854245 2.194285 -0.200436 18 6 0 1.321612 0.699554 1.335118 19 1 0 0.974637 1.329960 2.145883 20 6 0 1.697266 -1.153740 0.059950 21 1 0 1.854183 -2.194274 -0.200592 22 6 0 1.321581 -0.699640 1.335064 23 1 0 0.974586 -1.330096 2.145782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0476370 1.0072310 0.6684739 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 778.2219327070 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= 215 RedAO= T EigKep= 5.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\bothoptfreq631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.000001 -0.022243 -0.000046 Ang= -2.55 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. 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) = -575.528725839 A.U. after 13 cycles NFock= 13 Conv=0.85D-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 0.000233819 0.001001347 -0.000478327 2 6 0.000233278 -0.001000655 -0.000479545 3 6 -0.000647444 0.000857877 -0.000682486 4 6 0.000308345 -0.000613489 0.000416725 5 6 0.000308574 0.000613454 0.000416593 6 6 -0.000648168 -0.000858010 -0.000682645 7 1 -0.000435462 -0.000164774 -0.000356611 8 1 -0.000436599 0.000165524 -0.000357823 9 1 0.000002101 0.000129937 0.000069089 10 1 0.000001941 -0.000129948 0.000068952 11 8 -0.000617024 -0.000863996 -0.000635828 12 8 -0.000616812 0.000863951 -0.000635829 13 6 0.000543935 -0.000000055 -0.000680294 14 1 -0.000269414 -0.000000081 0.000022270 15 1 -0.000233332 0.000000028 0.000571032 16 6 -0.001322013 -0.000137857 -0.000514097 17 1 0.000686208 0.000321564 0.000775210 18 6 0.002349365 -0.000226000 0.001549554 19 1 -0.000578883 0.000085367 -0.000099659 20 6 -0.001319987 0.000136746 -0.000512503 21 1 0.000685674 -0.000321719 0.000775439 22 6 0.002350910 0.000225988 0.001550521 23 1 -0.000579012 -0.000085198 -0.000099739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350910 RMS 0.000714010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001853244 RMS 0.000443778 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02696 0.00324 0.00540 0.00688 0.00832 Eigenvalues --- 0.01183 0.01227 0.01447 0.01536 0.01854 Eigenvalues --- 0.02000 0.02173 0.02216 0.02771 0.03102 Eigenvalues --- 0.03351 0.03521 0.03711 0.03980 0.04182 Eigenvalues --- 0.04464 0.04584 0.05159 0.05308 0.05536 Eigenvalues --- 0.06308 0.07490 0.07640 0.09413 0.09700 Eigenvalues --- 0.10235 0.10513 0.10935 0.11863 0.13850 Eigenvalues --- 0.15763 0.15933 0.17574 0.20362 0.21260 Eigenvalues --- 0.22516 0.24184 0.24795 0.28130 0.29749 Eigenvalues --- 0.30816 0.31311 0.31426 0.33369 0.33440 Eigenvalues --- 0.34367 0.34481 0.35022 0.35102 0.38293 Eigenvalues --- 0.38371 0.38417 0.38590 0.40318 0.41666 Eigenvalues --- 0.59127 0.87913 0.88031 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D69 1 -0.55136 -0.55133 -0.15675 0.15673 -0.15133 D60 D28 D13 D66 D57 1 0.15133 0.12595 -0.12592 -0.11399 0.11399 RFO step: Lambda0=5.031418316D-06 Lambda=-7.23815552D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397990 RMS(Int)= 0.00039771 Iteration 2 RMS(Cart)= 0.00050225 RMS(Int)= 0.00013093 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66049 0.00089 0.00000 0.00276 0.00263 2.66313 R2 2.79747 0.00028 0.00000 -0.00024 -0.00031 2.79716 R3 2.05225 0.00002 0.00000 0.00052 0.00052 2.05277 R4 4.15286 0.00185 0.00000 0.01607 0.01607 4.16893 R5 2.79749 0.00028 0.00000 -0.00025 -0.00032 2.79717 R6 2.05225 0.00002 0.00000 0.00052 0.00052 2.05277 R7 4.15260 0.00185 0.00000 0.01624 0.01624 4.16884 R8 2.81254 0.00003 0.00000 0.00031 0.00038 2.81292 R9 2.31853 0.00095 0.00000 0.00125 0.00125 2.31978 R10 2.54069 0.00037 0.00000 0.00116 0.00129 2.54198 R11 2.05493 -0.00003 0.00000 -0.00007 -0.00007 2.05485 R12 2.81255 0.00003 0.00000 0.00031 0.00038 2.81292 R13 2.05493 -0.00003 0.00000 -0.00007 -0.00007 2.05485 R14 2.31854 0.00095 0.00000 0.00125 0.00125 2.31978 R15 2.06295 -0.00003 0.00000 -0.00041 -0.00041 2.06253 R16 2.08401 -0.00004 0.00000 -0.00013 -0.00013 2.08388 R17 2.85521 0.00007 0.00000 0.00271 0.00279 2.85800 R18 2.85521 0.00007 0.00000 0.00271 0.00279 2.85800 R19 2.04860 0.00024 0.00000 0.00112 0.00112 2.04972 R20 2.65454 0.00081 0.00000 0.00112 0.00108 2.65562 R21 2.04854 0.00018 0.00000 0.00081 0.00081 2.04935 R22 2.64409 0.00006 0.00000 0.00109 0.00097 2.64507 R23 2.04860 0.00023 0.00000 0.00112 0.00112 2.04972 R24 2.65455 0.00081 0.00000 0.00111 0.00107 2.65562 R25 2.04854 0.00018 0.00000 0.00081 0.00081 2.04935 A1 2.11095 -0.00017 0.00000 -0.00261 -0.00295 2.10800 A2 2.09704 0.00003 0.00000 -0.00387 -0.00384 2.09320 A3 1.77691 -0.00015 0.00000 -0.00074 -0.00072 1.77619 A4 1.99230 -0.00011 0.00000 -0.00179 -0.00172 1.99058 A5 1.72162 0.00058 0.00000 0.01064 0.01080 1.73242 A6 1.58755 0.00016 0.00000 0.00984 0.00980 1.59735 A7 2.11094 -0.00017 0.00000 -0.00260 -0.00294 2.10799 A8 2.09703 0.00003 0.00000 -0.00387 -0.00383 2.09320 A9 1.77697 -0.00015 0.00000 -0.00077 -0.00076 1.77621 A10 1.99229 -0.00011 0.00000 -0.00178 -0.00171 1.99057 A11 1.72166 0.00058 0.00000 0.01061 0.01077 1.73242 A12 1.58754 0.00016 0.00000 0.00984 0.00980 1.59735 A13 2.03422 0.00012 0.00000 -0.00037 -0.00096 2.03326 A14 2.14340 -0.00003 0.00000 -0.00069 -0.00039 2.14300 A15 2.10556 -0.00009 0.00000 0.00105 0.00134 2.10690 A16 2.13271 -0.00001 0.00000 -0.00241 -0.00284 2.12987 A17 2.01526 0.00014 0.00000 0.00249 0.00264 2.01789 A18 2.13470 -0.00015 0.00000 -0.00060 -0.00045 2.13424 A19 2.13271 -0.00001 0.00000 -0.00241 -0.00284 2.12987 A20 2.13470 -0.00015 0.00000 -0.00060 -0.00045 2.13424 A21 2.01526 0.00014 0.00000 0.00249 0.00264 2.01789 A22 2.03422 0.00012 0.00000 -0.00037 -0.00096 2.03326 A23 2.14341 -0.00003 0.00000 -0.00070 -0.00040 2.14301 A24 2.10555 -0.00009 0.00000 0.00105 0.00135 2.10690 A25 1.87720 0.00030 0.00000 0.00491 0.00490 1.88210 A26 2.02610 0.00001 0.00000 0.00097 0.00101 2.02710 A27 2.02610 0.00001 0.00000 0.00097 0.00100 2.02710 A28 1.89457 -0.00028 0.00000 -0.00374 -0.00375 1.89083 A29 1.89456 -0.00028 0.00000 -0.00374 -0.00374 1.89083 A30 1.73775 0.00018 0.00000 -0.00049 -0.00057 1.73718 A31 1.56149 -0.00046 0.00000 -0.00583 -0.00587 1.55562 A32 1.76335 -0.00010 0.00000 0.01201 0.01206 1.77541 A33 1.75645 0.00142 0.00000 0.01762 0.01763 1.77408 A34 2.16228 0.00021 0.00000 -0.00151 -0.00152 2.16076 A35 1.86158 -0.00024 0.00000 -0.00272 -0.00273 1.85885 A36 2.17386 -0.00032 0.00000 -0.00670 -0.00702 2.16684 A37 2.18519 -0.00003 0.00000 -0.00031 -0.00035 2.18484 A38 1.90001 -0.00003 0.00000 0.00028 0.00031 1.90031 A39 2.19144 0.00002 0.00000 -0.00113 -0.00118 2.19026 A40 1.56156 -0.00046 0.00000 -0.00588 -0.00592 1.55564 A41 1.76335 -0.00010 0.00000 0.01200 0.01205 1.77540 A42 1.75648 0.00142 0.00000 0.01760 0.01762 1.77409 A43 2.16226 0.00021 0.00000 -0.00150 -0.00151 2.16075 A44 1.86157 -0.00024 0.00000 -0.00272 -0.00273 1.85885 A45 2.17384 -0.00032 0.00000 -0.00668 -0.00700 2.16684 A46 1.90001 -0.00003 0.00000 0.00029 0.00031 1.90031 A47 2.19144 0.00002 0.00000 -0.00113 -0.00118 2.19026 A48 2.18519 -0.00003 0.00000 -0.00031 -0.00035 2.18484 D1 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 D2 2.69056 -0.00066 0.00000 -0.02168 -0.02169 2.66886 D3 -1.88009 -0.00055 0.00000 -0.01155 -0.01160 -1.89169 D4 -2.69056 0.00066 0.00000 0.02168 0.02170 -2.66886 D5 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D6 1.71249 0.00011 0.00000 0.01017 0.01013 1.72262 D7 1.88011 0.00055 0.00000 0.01154 0.01159 1.89170 D8 -1.71257 -0.00011 0.00000 -0.01011 -0.01007 -1.72264 D9 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D10 0.10817 0.00050 0.00000 0.05477 0.05475 0.16292 D11 -3.02997 0.00052 0.00000 0.05707 0.05708 -2.97290 D12 2.82398 -0.00008 0.00000 0.03378 0.03372 2.85770 D13 -0.31416 -0.00007 0.00000 0.03608 0.03605 -0.27812 D14 -1.80159 0.00035 0.00000 0.04931 0.04930 -1.75229 D15 1.34346 0.00036 0.00000 0.05161 0.05163 1.39509 D16 0.67901 0.00009 0.00000 0.00230 0.00232 0.68133 D17 2.85181 0.00018 0.00000 0.00089 0.00086 2.85267 D18 -1.18600 0.00036 0.00000 0.00537 0.00547 -1.18052 D19 2.84805 0.00007 0.00000 0.00306 0.00279 2.85085 D20 -1.26232 0.00016 0.00000 0.00165 0.00133 -1.26099 D21 0.98305 0.00034 0.00000 0.00613 0.00595 0.98900 D22 -1.43481 0.00003 0.00000 0.00390 0.00387 -1.43094 D23 0.73800 0.00013 0.00000 0.00249 0.00241 0.74041 D24 2.98337 0.00030 0.00000 0.00697 0.00703 2.99040 D25 -0.10823 -0.00050 0.00000 -0.05473 -0.05470 -0.16294 D26 3.02993 -0.00052 0.00000 -0.05704 -0.05705 2.97288 D27 -2.82395 0.00008 0.00000 -0.03380 -0.03374 -2.85769 D28 0.31421 0.00007 0.00000 -0.03611 -0.03608 0.27813 D29 1.80161 -0.00035 0.00000 -0.04932 -0.04931 1.75229 D30 -1.34342 -0.00036 0.00000 -0.05163 -0.05166 -1.39507 D31 -0.67895 -0.00009 0.00000 -0.00235 -0.00236 -0.68131 D32 -2.85175 -0.00018 0.00000 -0.00093 -0.00090 -2.85266 D33 1.18606 -0.00036 0.00000 -0.00542 -0.00552 1.18054 D34 -2.84801 -0.00007 0.00000 -0.00310 -0.00283 -2.85084 D35 1.26237 -0.00016 0.00000 -0.00168 -0.00137 1.26100 D36 -0.98300 -0.00034 0.00000 -0.00617 -0.00599 -0.98898 D37 1.43487 -0.00003 0.00000 -0.00395 -0.00392 1.43095 D38 -0.73794 -0.00013 0.00000 -0.00253 -0.00246 -0.74039 D39 -2.98330 -0.00030 0.00000 -0.00702 -0.00707 -2.99038 D40 0.10966 0.00052 0.00000 0.05550 0.05547 0.16514 D41 -3.06597 0.00021 0.00000 0.03848 0.03845 -3.02752 D42 -3.02857 0.00054 0.00000 0.05776 0.05777 -2.97081 D43 0.07898 0.00023 0.00000 0.04074 0.04074 0.11972 D44 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D45 3.10524 -0.00032 0.00000 -0.01813 -0.01811 3.08713 D46 -3.10522 0.00032 0.00000 0.01812 0.01810 -3.08712 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.10966 -0.00052 0.00000 -0.05550 -0.05548 -0.16514 D49 3.02856 -0.00053 0.00000 -0.05775 -0.05776 2.97081 D50 3.06598 -0.00021 0.00000 -0.03848 -0.03846 3.02752 D51 -0.07899 -0.00023 0.00000 -0.04074 -0.04073 -0.11972 D52 0.92860 -0.00063 0.00000 -0.00718 -0.00718 0.92142 D53 -0.86840 -0.00022 0.00000 -0.01753 -0.01756 -0.88596 D54 2.69046 0.00071 0.00000 0.00933 0.00934 2.69980 D55 3.04456 -0.00045 0.00000 -0.00299 -0.00298 3.04158 D56 1.24756 -0.00004 0.00000 -0.01334 -0.01336 1.23419 D57 -1.47677 0.00088 0.00000 0.01352 0.01354 -1.46323 D58 -1.25973 -0.00078 0.00000 -0.00857 -0.00858 -1.26831 D59 -3.05673 -0.00036 0.00000 -0.01892 -0.01896 -3.07569 D60 0.50213 0.00056 0.00000 0.00794 0.00794 0.51007 D61 -0.92856 0.00063 0.00000 0.00715 0.00715 -0.92141 D62 0.86849 0.00022 0.00000 0.01746 0.01749 0.88598 D63 -2.69047 -0.00071 0.00000 -0.00932 -0.00933 -2.69980 D64 -3.04451 0.00045 0.00000 0.00296 0.00295 -3.04156 D65 -1.24746 0.00004 0.00000 0.01326 0.01329 -1.23417 D66 1.47677 -0.00088 0.00000 -0.01352 -0.01353 1.46323 D67 1.25977 0.00078 0.00000 0.00854 0.00855 1.26832 D68 3.05683 0.00036 0.00000 0.01884 0.01889 3.07571 D69 -0.50214 -0.00056 0.00000 -0.00794 -0.00793 -0.51007 D70 -1.74173 -0.00011 0.00000 0.00390 0.00387 -1.73786 D71 1.28254 -0.00041 0.00000 -0.00650 -0.00660 1.27594 D72 2.92432 -0.00001 0.00000 0.00522 0.00527 2.92960 D73 -0.33460 -0.00031 0.00000 -0.00517 -0.00519 -0.33978 D74 0.20351 0.00076 0.00000 0.03072 0.03062 0.23413 D75 -3.05541 0.00046 0.00000 0.02033 0.02016 -3.03525 D76 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D77 -3.02375 0.00031 0.00000 0.01038 0.01044 -3.01331 D78 3.02372 -0.00031 0.00000 -0.01035 -0.01042 3.01331 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 -1.28260 0.00042 0.00000 0.00653 0.00663 -1.27597 D81 1.74166 0.00011 0.00000 -0.00386 -0.00383 1.73784 D82 0.33462 0.00031 0.00000 0.00515 0.00516 0.33979 D83 -2.92430 0.00001 0.00000 -0.00523 -0.00529 -2.92959 D84 3.05534 -0.00045 0.00000 -0.02027 -0.02011 3.03523 D85 -0.20359 -0.00076 0.00000 -0.03066 -0.03056 -0.23415 Item Value Threshold Converged? Maximum Force 0.001853 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.131123 0.001800 NO RMS Displacement 0.024007 0.001200 NO Predicted change in Energy=-3.801547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219935 0.751221 -0.034608 2 6 0 -1.220065 -0.658045 -0.034619 3 6 0 -2.244936 -1.415419 0.718382 4 6 0 -3.118784 -0.625827 1.628695 5 6 0 -3.118652 0.719332 1.628711 6 6 0 -2.244651 1.508776 0.718415 7 1 0 -0.798270 1.293207 -0.876303 8 1 0 -0.798510 -1.200094 -0.876329 9 1 0 -3.790652 -1.206545 2.256199 10 1 0 -3.790405 1.300166 2.256230 11 8 0 -2.388326 -2.629640 0.608609 12 8 0 -2.387807 2.723027 0.608673 13 6 0 1.270121 0.046339 0.561791 14 1 0 1.292290 0.046366 -0.529430 15 1 0 2.312784 0.046215 0.920809 16 6 0 0.542618 1.200988 1.213590 17 1 0 0.724230 2.242544 0.971358 18 6 0 0.120758 0.746266 2.474588 19 1 0 -0.264095 1.375928 3.269247 20 6 0 0.542368 -1.108189 1.213529 21 1 0 0.723772 -2.149771 0.971249 22 6 0 0.120608 -0.653444 2.474552 23 1 0 -0.264378 -1.283065 3.269178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409266 0.000000 3 C 2.512359 1.480198 0.000000 4 C 2.875494 2.524438 1.488535 0.000000 5 C 2.524436 2.875494 2.479767 1.345160 0.000000 6 C 1.480195 2.512359 2.924195 2.479768 1.488536 7 H 1.086278 2.166501 3.460132 3.916949 3.462456 8 H 2.166500 1.086278 2.163704 3.462455 3.916948 9 H 3.960963 3.486634 2.190376 1.087382 2.134087 10 H 3.486631 3.960963 3.482507 2.134087 1.087382 11 O 3.634430 2.380286 1.227576 2.364193 3.576254 12 O 2.380285 3.634432 4.142365 3.576255 2.364192 13 C 2.655735 2.655727 3.810102 4.566462 4.566461 14 H 2.655738 2.655742 4.025645 4.956504 4.956498 15 H 3.726923 3.726909 4.790633 5.518576 5.518579 16 C 2.206101 2.849752 3.855032 4.112837 3.716075 17 H 2.648734 3.633964 4.718118 4.840290 4.185693 18 C 2.844916 3.172699 3.654265 3.618399 3.348136 19 H 3.495618 3.995805 4.268754 3.853269 3.357227 20 C 2.849730 2.206054 2.847565 3.716056 4.112819 21 H 3.633937 2.648683 3.068622 4.185675 4.840272 22 C 3.172699 2.844884 3.043113 3.348119 3.618393 23 H 3.995799 3.495578 3.232134 3.357198 3.853259 6 7 8 9 10 6 C 0.000000 7 H 2.163704 0.000000 8 H 3.460131 2.493301 0.000000 9 H 3.482508 5.001567 4.331937 0.000000 10 H 2.190376 4.331937 5.001566 2.506711 0.000000 11 O 4.142364 4.485751 2.603105 2.589646 4.485962 12 O 1.227576 2.603107 4.485752 4.485962 2.589644 13 C 3.810102 2.810878 2.810875 5.481984 5.481982 14 H 4.025632 2.458735 2.458749 5.930077 5.930068 15 H 4.790643 3.803059 3.803044 6.372174 6.372178 16 C 2.847596 2.484782 3.454212 5.065617 4.457804 17 H 3.068656 2.575480 4.193381 5.825048 4.787577 18 C 3.043144 3.517417 3.982715 4.377247 3.956221 19 H 3.232181 4.180642 4.909917 4.486874 3.669714 20 C 3.855012 3.454187 2.484735 4.457790 5.065602 21 H 4.718096 4.193347 2.575417 4.787566 5.825035 22 C 3.654266 3.982714 3.517386 3.956205 4.377246 23 H 4.268752 4.909911 4.180599 3.669685 4.486871 11 12 13 14 15 11 O 0.000000 12 O 5.352667 0.000000 13 C 4.532911 4.532912 0.000000 14 H 4.690743 4.690726 1.091447 0.000000 15 H 5.418311 5.418331 1.102742 1.773302 0.000000 16 C 4.861084 3.357070 1.512388 2.221099 2.133708 17 H 5.792906 3.169728 2.299796 2.719974 2.711074 18 C 4.601534 3.698935 2.338744 3.299466 2.776559 19 H 5.256988 3.661076 3.384072 4.315092 3.731435 20 C 3.357038 4.861069 1.512389 2.221101 2.133707 21 H 3.169690 5.792888 2.299794 2.719976 2.711062 22 C 3.698897 4.601544 2.338745 3.299467 2.776558 23 H 3.661017 5.256996 3.384073 4.315094 3.731433 16 17 18 19 20 16 C 0.000000 17 H 1.084665 0.000000 18 C 1.405294 2.205159 0.000000 19 H 2.215200 2.647282 1.084467 0.000000 20 C 2.309177 3.364392 2.281892 3.323733 0.000000 21 H 3.364392 4.392316 3.318235 4.322873 1.084666 22 C 2.281892 3.318237 1.399710 2.213117 1.405295 23 H 3.323733 4.322874 2.213117 2.658993 2.215201 21 22 23 21 H 0.000000 22 C 2.205158 0.000000 23 H 2.647282 1.084467 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.138880 0.704635 -1.079260 2 6 0 -0.138869 -0.704631 -1.079255 3 6 0 -1.109753 -1.462098 -0.257906 4 6 0 -1.919363 -0.672583 0.710047 5 6 0 -1.919366 0.672577 0.710046 6 6 0 -1.109761 1.462097 -0.257909 7 1 0 0.224166 1.246653 -1.947831 8 1 0 0.224176 -1.246648 -1.947826 9 1 0 -2.546674 -1.253360 1.382043 10 1 0 -2.546678 1.253352 1.382043 11 8 0 -1.260193 -2.676334 -0.357606 12 8 0 -1.260211 2.676333 -0.357608 13 6 0 2.386211 0.000010 -0.654588 14 1 0 2.333683 0.000026 -1.744770 15 1 0 3.450991 -0.000005 -0.367735 16 6 0 1.704883 1.154594 0.045443 17 1 0 1.869394 2.196166 -0.208651 18 6 0 1.370316 0.699847 1.332347 19 1 0 1.040660 1.329480 2.151467 20 6 0 1.704862 -1.154583 0.045412 21 1 0 1.869372 -2.196150 -0.208703 22 6 0 1.370305 -0.699863 1.332329 23 1 0 1.040641 -1.329513 2.151434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0444412 0.9915928 0.6659526 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.3967485039 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= 215 RedAO= T EigKep= 6.14D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\bothoptfreq631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000003 -0.008189 -0.000004 Ang= 0.94 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. 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) = -575.529136412 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -0.000058553 0.000217589 -0.000226785 2 6 -0.000058443 -0.000217329 -0.000227154 3 6 -0.000083067 -0.000220236 0.000041940 4 6 0.000020650 0.000087010 0.000019623 5 6 0.000020615 -0.000087040 0.000019670 6 6 -0.000082689 0.000220300 0.000041855 7 1 -0.000014034 -0.000056783 0.000058562 8 1 -0.000014570 0.000057024 0.000058166 9 1 0.000021243 0.000050761 0.000031892 10 1 0.000021168 -0.000050807 0.000031854 11 8 -0.000120833 0.000408257 -0.000104333 12 8 -0.000120996 -0.000408313 -0.000104343 13 6 -0.000075430 0.000000017 0.000061296 14 1 -0.000043965 -0.000000050 0.000049492 15 1 -0.000097149 0.000000060 0.000035977 16 6 0.000121908 -0.000119013 0.000052511 17 1 0.000088925 -0.000028450 0.000046787 18 6 0.000181725 -0.000102955 0.000065753 19 1 -0.000050224 -0.000017276 -0.000059234 20 6 0.000122322 0.000117990 0.000051844 21 1 0.000089042 0.000028444 0.000047101 22 6 0.000182481 0.000103463 0.000066790 23 1 -0.000050125 0.000017339 -0.000059264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408313 RMS 0.000117987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380398 RMS 0.000075714 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02708 0.00324 0.00540 0.00648 0.00832 Eigenvalues --- 0.01181 0.01227 0.01446 0.01526 0.01854 Eigenvalues --- 0.01999 0.02173 0.02215 0.02750 0.03102 Eigenvalues --- 0.03330 0.03521 0.03709 0.03978 0.04175 Eigenvalues --- 0.04460 0.04587 0.05156 0.05308 0.05533 Eigenvalues --- 0.06308 0.07485 0.07633 0.09406 0.09690 Eigenvalues --- 0.10228 0.10499 0.10925 0.11857 0.13835 Eigenvalues --- 0.15731 0.15924 0.17545 0.20359 0.21246 Eigenvalues --- 0.22510 0.24144 0.24790 0.28126 0.29747 Eigenvalues --- 0.30814 0.31286 0.31404 0.33364 0.33440 Eigenvalues --- 0.34367 0.34479 0.35022 0.35100 0.38293 Eigenvalues --- 0.38371 0.38417 0.38590 0.40305 0.41658 Eigenvalues --- 0.59112 0.87877 0.88025 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D69 1 -0.55325 -0.55321 -0.15426 0.15424 -0.15088 D60 D28 D13 D27 D12 1 0.15088 0.13014 -0.13011 0.11624 -0.11621 RFO step: Lambda0=1.945216880D-06 Lambda=-2.20436728D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00499740 RMS(Int)= 0.00002086 Iteration 2 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66313 0.00003 0.00000 0.00137 0.00136 2.66449 R2 2.79716 0.00005 0.00000 0.00024 0.00023 2.79740 R3 2.05277 -0.00008 0.00000 -0.00019 -0.00019 2.05258 R4 4.16893 0.00028 0.00000 -0.00238 -0.00238 4.16655 R5 2.79717 0.00005 0.00000 0.00023 0.00023 2.79740 R6 2.05277 -0.00008 0.00000 -0.00019 -0.00019 2.05258 R7 4.16884 0.00028 0.00000 -0.00232 -0.00232 4.16651 R8 2.81292 -0.00004 0.00000 -0.00014 -0.00014 2.81279 R9 2.31978 -0.00038 0.00000 -0.00049 -0.00049 2.31930 R10 2.54198 -0.00023 0.00000 -0.00035 -0.00034 2.54164 R11 2.05485 -0.00002 0.00000 -0.00007 -0.00007 2.05479 R12 2.81292 -0.00004 0.00000 -0.00014 -0.00014 2.81279 R13 2.05485 -0.00002 0.00000 -0.00007 -0.00007 2.05479 R14 2.31978 -0.00038 0.00000 -0.00049 -0.00049 2.31930 R15 2.06253 -0.00005 0.00000 -0.00016 -0.00016 2.06238 R16 2.08388 -0.00008 0.00000 -0.00028 -0.00028 2.08360 R17 2.85800 -0.00015 0.00000 -0.00041 -0.00041 2.85759 R18 2.85800 -0.00015 0.00000 -0.00042 -0.00041 2.85759 R19 2.04972 -0.00002 0.00000 0.00003 0.00003 2.04975 R20 2.65562 -0.00004 0.00000 0.00073 0.00073 2.65635 R21 2.04935 -0.00003 0.00000 -0.00007 -0.00007 2.04928 R22 2.64507 -0.00015 0.00000 -0.00097 -0.00097 2.64410 R23 2.04972 -0.00002 0.00000 0.00003 0.00003 2.04975 R24 2.65562 -0.00004 0.00000 0.00073 0.00073 2.65635 R25 2.04935 -0.00004 0.00000 -0.00007 -0.00007 2.04928 A1 2.10800 -0.00008 0.00000 -0.00121 -0.00122 2.10677 A2 2.09320 0.00000 0.00000 -0.00075 -0.00074 2.09246 A3 1.77619 -0.00004 0.00000 -0.00012 -0.00012 1.77607 A4 1.99058 0.00005 0.00000 -0.00030 -0.00030 1.99027 A5 1.73242 0.00012 0.00000 0.00327 0.00328 1.73569 A6 1.59735 0.00000 0.00000 0.00202 0.00202 1.59937 A7 2.10799 -0.00008 0.00000 -0.00120 -0.00122 2.10677 A8 2.09320 0.00000 0.00000 -0.00074 -0.00074 2.09246 A9 1.77621 -0.00004 0.00000 -0.00014 -0.00013 1.77607 A10 1.99057 0.00005 0.00000 -0.00030 -0.00030 1.99027 A11 1.73242 0.00012 0.00000 0.00326 0.00327 1.73569 A12 1.59735 0.00000 0.00000 0.00203 0.00203 1.59937 A13 2.03326 0.00008 0.00000 0.00019 0.00016 2.03343 A14 2.14300 0.00000 0.00000 -0.00019 -0.00018 2.14283 A15 2.10690 -0.00008 0.00000 -0.00001 0.00001 2.10691 A16 2.12987 -0.00001 0.00000 -0.00077 -0.00080 2.12907 A17 2.01789 0.00005 0.00000 0.00071 0.00072 2.01861 A18 2.13424 -0.00005 0.00000 -0.00008 -0.00007 2.13417 A19 2.12987 -0.00001 0.00000 -0.00077 -0.00080 2.12907 A20 2.13424 -0.00005 0.00000 -0.00008 -0.00007 2.13417 A21 2.01789 0.00005 0.00000 0.00071 0.00072 2.01861 A22 2.03326 0.00008 0.00000 0.00019 0.00016 2.03343 A23 2.14301 0.00000 0.00000 -0.00019 -0.00018 2.14283 A24 2.10690 -0.00008 0.00000 -0.00001 0.00001 2.10691 A25 1.88210 0.00004 0.00000 0.00057 0.00056 1.88266 A26 2.02710 0.00000 0.00000 -0.00011 -0.00011 2.02700 A27 2.02710 0.00000 0.00000 -0.00011 -0.00011 2.02699 A28 1.89083 -0.00004 0.00000 -0.00021 -0.00021 1.89062 A29 1.89083 -0.00004 0.00000 -0.00020 -0.00020 1.89062 A30 1.73718 0.00004 0.00000 -0.00001 -0.00001 1.73717 A31 1.55562 -0.00001 0.00000 -0.00005 -0.00005 1.55556 A32 1.77541 -0.00001 0.00000 0.00227 0.00227 1.77768 A33 1.77408 0.00008 0.00000 0.00206 0.00207 1.77615 A34 2.16076 0.00002 0.00000 -0.00099 -0.00099 2.15976 A35 1.85885 -0.00002 0.00000 -0.00058 -0.00058 1.85827 A36 2.16684 -0.00002 0.00000 -0.00055 -0.00056 2.16628 A37 2.18484 -0.00002 0.00000 -0.00015 -0.00015 2.18469 A38 1.90031 0.00000 0.00000 -0.00003 -0.00003 1.90028 A39 2.19026 0.00001 0.00000 0.00003 0.00003 2.19029 A40 1.55564 -0.00001 0.00000 -0.00007 -0.00007 1.55557 A41 1.77540 -0.00001 0.00000 0.00227 0.00228 1.77768 A42 1.77409 0.00008 0.00000 0.00206 0.00206 1.77615 A43 2.16075 0.00002 0.00000 -0.00099 -0.00099 2.15976 A44 1.85885 -0.00003 0.00000 -0.00058 -0.00058 1.85827 A45 2.16684 -0.00002 0.00000 -0.00055 -0.00056 2.16628 A46 1.90031 0.00000 0.00000 -0.00003 -0.00003 1.90028 A47 2.19026 0.00001 0.00000 0.00003 0.00003 2.19029 A48 2.18484 -0.00002 0.00000 -0.00015 -0.00015 2.18469 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.66886 -0.00006 0.00000 -0.00556 -0.00556 2.66331 D3 -1.89169 -0.00009 0.00000 -0.00345 -0.00345 -1.89514 D4 -2.66886 0.00006 0.00000 0.00555 0.00555 -2.66331 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 1.72262 -0.00003 0.00000 0.00212 0.00212 1.72473 D7 1.89170 0.00009 0.00000 0.00344 0.00344 1.89514 D8 -1.72264 0.00003 0.00000 -0.00211 -0.00211 -1.72474 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 0.16292 0.00007 0.00000 0.01206 0.01206 0.17498 D11 -2.97290 0.00010 0.00000 0.01349 0.01349 -2.95941 D12 2.85770 0.00000 0.00000 0.00671 0.00671 2.86440 D13 -0.27812 0.00004 0.00000 0.00813 0.00813 -0.26998 D14 -1.75229 0.00006 0.00000 0.01042 0.01042 -1.74186 D15 1.39509 0.00010 0.00000 0.01185 0.01185 1.40694 D16 0.68133 -0.00001 0.00000 0.00005 0.00005 0.68138 D17 2.85267 0.00000 0.00000 -0.00070 -0.00070 2.85197 D18 -1.18052 0.00002 0.00000 0.00056 0.00056 -1.17996 D19 2.85085 -0.00006 0.00000 -0.00010 -0.00012 2.85073 D20 -1.26099 -0.00005 0.00000 -0.00086 -0.00087 -1.26186 D21 0.98900 -0.00004 0.00000 0.00040 0.00039 0.98939 D22 -1.43094 0.00000 0.00000 0.00032 0.00032 -1.43062 D23 0.74041 0.00001 0.00000 -0.00044 -0.00044 0.73997 D24 2.99040 0.00002 0.00000 0.00082 0.00082 2.99122 D25 -0.16294 -0.00007 0.00000 -0.01205 -0.01205 -0.17498 D26 2.97288 -0.00010 0.00000 -0.01348 -0.01348 2.95941 D27 -2.85769 0.00000 0.00000 -0.00671 -0.00671 -2.86440 D28 0.27813 -0.00004 0.00000 -0.00814 -0.00814 0.26999 D29 1.75229 -0.00006 0.00000 -0.01043 -0.01043 1.74187 D30 -1.39507 -0.00010 0.00000 -0.01186 -0.01186 -1.40693 D31 -0.68131 0.00001 0.00000 -0.00006 -0.00006 -0.68137 D32 -2.85266 0.00000 0.00000 0.00069 0.00069 -2.85197 D33 1.18054 -0.00002 0.00000 -0.00057 -0.00058 1.17997 D34 -2.85084 0.00006 0.00000 0.00010 0.00011 -2.85073 D35 1.26100 0.00005 0.00000 0.00085 0.00086 1.26186 D36 -0.98898 0.00004 0.00000 -0.00042 -0.00040 -0.98939 D37 1.43095 0.00000 0.00000 -0.00033 -0.00033 1.43063 D38 -0.74039 -0.00001 0.00000 0.00043 0.00043 -0.73997 D39 -2.99038 -0.00002 0.00000 -0.00084 -0.00084 -2.99122 D40 0.16514 0.00008 0.00000 0.01226 0.01226 0.17740 D41 -3.02752 0.00004 0.00000 0.00907 0.00907 -3.01845 D42 -2.97081 0.00011 0.00000 0.01366 0.01366 -2.95715 D43 0.11972 0.00007 0.00000 0.01047 0.01047 0.13019 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.08713 -0.00004 0.00000 -0.00338 -0.00338 3.08375 D46 -3.08712 0.00004 0.00000 0.00338 0.00338 -3.08375 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.16514 -0.00008 0.00000 -0.01226 -0.01226 -0.17740 D49 2.97081 -0.00011 0.00000 -0.01366 -0.01366 2.95715 D50 3.02752 -0.00004 0.00000 -0.00907 -0.00907 3.01845 D51 -0.11972 -0.00007 0.00000 -0.01047 -0.01047 -0.13019 D52 0.92142 -0.00004 0.00000 -0.00050 -0.00050 0.92093 D53 -0.88596 -0.00002 0.00000 -0.00306 -0.00306 -0.88903 D54 2.69980 0.00004 0.00000 0.00162 0.00162 2.70142 D55 3.04158 -0.00002 0.00000 0.00001 0.00001 3.04158 D56 1.23419 0.00000 0.00000 -0.00256 -0.00256 1.23163 D57 -1.46323 0.00006 0.00000 0.00212 0.00212 -1.46111 D58 -1.26831 -0.00006 0.00000 -0.00029 -0.00029 -1.26860 D59 -3.07569 -0.00004 0.00000 -0.00286 -0.00286 -3.07855 D60 0.51007 0.00002 0.00000 0.00182 0.00182 0.51189 D61 -0.92141 0.00004 0.00000 0.00049 0.00049 -0.92092 D62 0.88598 0.00002 0.00000 0.00305 0.00305 0.88903 D63 -2.69980 -0.00004 0.00000 -0.00162 -0.00161 -2.70142 D64 -3.04156 0.00002 0.00000 -0.00002 -0.00002 -3.04158 D65 -1.23417 0.00000 0.00000 0.00255 0.00255 -1.23162 D66 1.46323 -0.00006 0.00000 -0.00212 -0.00212 1.46111 D67 1.26832 0.00006 0.00000 0.00028 0.00028 1.26860 D68 3.07571 0.00005 0.00000 0.00285 0.00285 3.07856 D69 -0.51007 -0.00002 0.00000 -0.00182 -0.00182 -0.51189 D70 -1.73786 0.00002 0.00000 0.00056 0.00056 -1.73731 D71 1.27594 0.00001 0.00000 -0.00070 -0.00071 1.27524 D72 2.92960 0.00001 0.00000 0.00011 0.00011 2.92971 D73 -0.33978 0.00000 0.00000 -0.00115 -0.00115 -0.34093 D74 0.23413 0.00006 0.00000 0.00495 0.00495 0.23908 D75 -3.03525 0.00005 0.00000 0.00369 0.00369 -3.03156 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.01331 0.00002 0.00000 0.00128 0.00128 -3.01203 D78 3.01331 -0.00002 0.00000 -0.00128 -0.00128 3.01202 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.27597 -0.00001 0.00000 0.00072 0.00072 -1.27524 D81 1.73784 -0.00002 0.00000 -0.00054 -0.00054 1.73730 D82 0.33979 0.00000 0.00000 0.00115 0.00115 0.34094 D83 -2.92959 -0.00001 0.00000 -0.00011 -0.00011 -2.92971 D84 3.03523 -0.00005 0.00000 -0.00368 -0.00368 3.03156 D85 -0.23415 -0.00006 0.00000 -0.00494 -0.00494 -0.23909 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.027228 0.001800 NO RMS Displacement 0.004998 0.001200 NO Predicted change in Energy=-1.007917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218523 0.751583 -0.034783 2 6 0 -1.218659 -0.658403 -0.034803 3 6 0 -2.247721 -1.414284 0.714210 4 6 0 -3.114498 -0.625739 1.632041 5 6 0 -3.114365 0.719240 1.632061 6 6 0 -2.247433 1.507643 0.714255 7 1 0 -0.797627 1.292822 -0.877212 8 1 0 -0.797874 -1.199698 -0.877251 9 1 0 -3.783364 -1.206373 2.262756 10 1 0 -3.783117 1.299986 2.262795 11 8 0 -2.400690 -2.626105 0.594201 12 8 0 -2.400165 2.719498 0.594284 13 6 0 1.269696 0.046334 0.563397 14 1 0 1.292460 0.046354 -0.527729 15 1 0 2.311818 0.046218 0.923524 16 6 0 0.541790 1.200811 1.214547 17 1 0 0.726132 2.242195 0.973560 18 6 0 0.121307 0.746012 2.476405 19 1 0 -0.263607 1.375682 3.270980 20 6 0 0.541551 -1.108020 1.214500 21 1 0 0.725684 -2.149431 0.973474 22 6 0 0.121164 -0.653185 2.476377 23 1 0 -0.263879 -1.282808 3.270928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409986 0.000000 3 C 2.512214 1.480320 0.000000 4 C 2.875768 2.524607 1.488462 0.000000 5 C 2.524606 2.875768 2.479001 1.344978 0.000000 6 C 1.480318 2.512214 2.921928 2.479002 1.488462 7 H 1.086176 2.166610 3.458875 3.917284 3.463051 8 H 2.166609 1.086176 2.163528 3.463051 3.917282 9 H 3.961148 3.486655 2.190759 1.087345 2.133851 10 H 3.486654 3.961148 3.481784 2.133850 1.087345 11 O 3.633444 2.380062 1.227319 2.363916 3.574607 12 O 2.380062 3.633445 4.138330 3.574608 2.363916 13 C 2.654511 2.654507 3.811610 4.562328 4.562328 14 H 2.654313 2.654313 4.026010 4.953543 4.953542 15 H 3.725479 3.725473 4.792314 5.513477 5.513479 16 C 2.204843 2.848988 3.856220 4.108409 3.711293 17 H 2.649597 3.634897 4.720265 4.838293 4.183591 18 C 2.846268 3.173965 3.658484 3.614565 3.344130 19 H 3.497061 3.997228 4.272903 3.849596 3.353177 20 C 2.848980 2.204824 2.850285 3.711283 4.108401 21 H 3.634888 2.649577 3.073890 4.183580 4.838284 22 C 3.173966 2.846257 3.048954 3.344123 3.614563 23 H 3.997226 3.497048 3.238784 3.353165 3.849591 6 7 8 9 10 6 C 0.000000 7 H 2.163528 0.000000 8 H 3.458874 2.492519 0.000000 9 H 3.481784 5.001999 4.332764 0.000000 10 H 2.190759 4.332764 5.001998 2.506358 0.000000 11 O 4.138330 4.482505 2.601697 2.590658 4.484362 12 O 1.227319 2.601698 4.482505 4.484362 2.590657 13 C 3.811611 2.811212 2.811211 5.476359 5.476360 14 H 4.026007 2.458512 2.458517 5.926223 5.926221 15 H 4.792320 3.803330 3.803325 6.365043 6.365046 16 C 2.850299 2.485550 3.454383 5.059667 4.451233 17 H 3.073906 2.578471 4.194606 5.821529 4.783640 18 C 3.048965 3.519970 3.984682 4.370802 3.949309 19 H 3.238801 4.183246 4.911807 4.480203 3.661847 20 C 3.856212 3.454373 2.485535 4.451225 5.059660 21 H 4.720256 4.194595 2.578451 4.783631 5.821522 22 C 3.658484 3.984680 3.519961 3.949302 4.370801 23 H 4.272901 4.911804 4.183234 3.661834 4.480200 11 12 13 14 15 11 O 0.000000 12 O 5.345603 0.000000 13 C 4.540331 4.540335 0.000000 14 H 4.694690 4.694687 1.091363 0.000000 15 H 5.427476 5.427486 1.102592 1.773479 0.000000 16 C 4.867063 3.368417 1.512171 2.220766 2.133256 17 H 5.798385 3.185185 2.299021 2.719616 2.709099 18 C 4.612411 3.714141 2.338364 3.299385 2.774795 19 H 5.267502 3.679052 3.383666 4.314934 3.729724 20 C 3.368402 4.867058 1.512172 2.220767 2.133256 21 H 3.185166 5.798378 2.299021 2.719618 2.709095 22 C 3.714128 4.612414 2.338364 3.299385 2.774795 23 H 3.679032 5.267503 3.383666 4.314934 3.729723 16 17 18 19 20 16 C 0.000000 17 H 1.084682 0.000000 18 C 1.405679 2.205202 0.000000 19 H 2.215437 2.647370 1.084433 0.000000 20 C 2.308831 3.363935 2.281763 3.323578 0.000000 21 H 3.363935 4.391626 3.317780 4.322460 1.084683 22 C 2.281763 3.317780 1.399197 2.212633 1.405679 23 H 3.323577 4.322460 2.212633 2.658490 2.215438 21 22 23 21 H 0.000000 22 C 2.205202 0.000000 23 H 2.647369 1.084433 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.139186 0.704994 -1.077300 2 6 0 -0.139180 -0.704992 -1.077298 3 6 0 -1.111898 -1.460965 -0.256523 4 6 0 -1.910817 -0.672492 0.721003 5 6 0 -1.910820 0.672486 0.721002 6 6 0 -1.111905 1.460962 -0.256525 7 1 0 0.220260 1.246261 -1.947706 8 1 0 0.220264 -1.246258 -1.947706 9 1 0 -2.532752 -1.253183 1.397993 10 1 0 -2.532757 1.253175 1.397993 11 8 0 -1.272944 -2.672803 -0.365262 12 8 0 -1.272957 2.672800 -0.365263 13 6 0 2.385546 0.000005 -0.658795 14 1 0 2.330131 0.000010 -1.748751 15 1 0 3.450777 0.000000 -0.374204 16 6 0 1.706010 1.154419 0.042789 17 1 0 1.872520 2.195817 -0.210786 18 6 0 1.376997 0.699597 1.331517 19 1 0 1.049896 1.329242 2.151607 20 6 0 1.706003 -1.154412 0.042779 21 1 0 1.872513 -2.195809 -0.210802 22 6 0 1.376994 -0.699599 1.331512 23 1 0 1.049890 -1.329248 2.151597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0447609 0.9890550 0.6659037 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2730037323 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= 215 RedAO= T EigKep= 6.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\bothoptfreq631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 -0.001278 0.000000 Ang= 0.15 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. 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) = -575.529147326 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.000005465 0.000049222 0.000022803 2 6 -0.000005571 -0.000049171 0.000022716 3 6 0.000015332 -0.000039649 -0.000003876 4 6 -0.000007367 0.000019991 0.000015175 5 6 -0.000007359 -0.000020002 0.000015167 6 6 0.000015439 0.000039705 -0.000003819 7 1 0.000017871 0.000003416 0.000003593 8 1 0.000017805 -0.000003389 0.000003532 9 1 -0.000000621 0.000004046 0.000007406 10 1 -0.000000631 -0.000004051 0.000007399 11 8 -0.000017317 0.000052032 -0.000001440 12 8 -0.000017347 -0.000052051 -0.000001444 13 6 -0.000006190 0.000000037 -0.000029477 14 1 -0.000002302 0.000000001 -0.000003698 15 1 0.000004084 -0.000000005 0.000006286 16 6 0.000029862 -0.000021542 0.000013678 17 1 0.000001979 -0.000003091 0.000006002 18 6 -0.000024272 0.000077363 -0.000045677 19 1 -0.000007933 -0.000000417 -0.000004273 20 6 0.000030020 0.000021292 0.000013756 21 1 0.000002032 0.000003102 0.000006046 22 6 -0.000024144 -0.000077268 -0.000045580 23 1 -0.000007904 0.000000427 -0.000004275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077363 RMS 0.000023905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049444 RMS 0.000014070 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02690 0.00324 0.00540 0.00594 0.00832 Eigenvalues --- 0.01179 0.01227 0.01446 0.01522 0.01854 Eigenvalues --- 0.01999 0.02173 0.02215 0.02756 0.03101 Eigenvalues --- 0.03331 0.03521 0.03709 0.03978 0.04178 Eigenvalues --- 0.04459 0.04584 0.05154 0.05308 0.05532 Eigenvalues --- 0.06307 0.07484 0.07634 0.09403 0.09700 Eigenvalues --- 0.10229 0.10509 0.10924 0.11855 0.13835 Eigenvalues --- 0.15747 0.15922 0.17536 0.20358 0.21255 Eigenvalues --- 0.22507 0.24132 0.24789 0.28126 0.29740 Eigenvalues --- 0.30814 0.31299 0.31396 0.33364 0.33440 Eigenvalues --- 0.34367 0.34480 0.35022 0.35100 0.38292 Eigenvalues --- 0.38371 0.38417 0.38590 0.40297 0.41660 Eigenvalues --- 0.59108 0.87869 0.88024 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D69 1 -0.55292 -0.55288 -0.15436 0.15434 -0.15061 D60 D28 D13 D27 D12 1 0.15061 0.13108 -0.13104 0.11728 -0.11725 RFO step: Lambda0=1.338634079D-09 Lambda=-3.32990571D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053302 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66449 0.00003 0.00000 0.00018 0.00018 2.66466 R2 2.79740 0.00001 0.00000 0.00001 0.00001 2.79741 R3 2.05258 0.00001 0.00000 0.00002 0.00002 2.05259 R4 4.16655 -0.00003 0.00000 -0.00048 -0.00048 4.16607 R5 2.79740 0.00001 0.00000 0.00001 0.00001 2.79741 R6 2.05258 0.00001 0.00000 0.00002 0.00002 2.05259 R7 4.16651 -0.00003 0.00000 -0.00045 -0.00045 4.16606 R8 2.81279 0.00002 0.00000 0.00007 0.00007 2.81286 R9 2.31930 -0.00005 0.00000 -0.00007 -0.00007 2.31923 R10 2.54164 -0.00002 0.00000 -0.00005 -0.00005 2.54159 R11 2.05479 0.00000 0.00000 0.00001 0.00001 2.05479 R12 2.81279 0.00002 0.00000 0.00007 0.00007 2.81286 R13 2.05479 0.00000 0.00000 0.00001 0.00001 2.05479 R14 2.31930 -0.00005 0.00000 -0.00007 -0.00007 2.31923 R15 2.06238 0.00000 0.00000 0.00001 0.00001 2.06238 R16 2.08360 0.00001 0.00000 0.00002 0.00002 2.08362 R17 2.85759 0.00001 0.00000 -0.00001 -0.00001 2.85758 R18 2.85759 0.00001 0.00000 -0.00001 -0.00001 2.85758 R19 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R20 2.65635 -0.00004 0.00000 -0.00006 -0.00006 2.65629 R21 2.04928 0.00000 0.00000 -0.00001 -0.00001 2.04927 R22 2.64410 0.00005 0.00000 0.00011 0.00011 2.64421 R23 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R24 2.65635 -0.00004 0.00000 -0.00006 -0.00006 2.65629 R25 2.04928 0.00000 0.00000 -0.00001 -0.00001 2.04927 A1 2.10677 -0.00001 0.00000 -0.00011 -0.00011 2.10666 A2 2.09246 0.00000 0.00000 -0.00004 -0.00004 2.09242 A3 1.77607 0.00000 0.00000 0.00000 0.00000 1.77606 A4 1.99027 0.00001 0.00000 0.00004 0.00004 1.99031 A5 1.73569 0.00000 0.00000 0.00034 0.00034 1.73603 A6 1.59937 0.00000 0.00000 -0.00007 -0.00007 1.59930 A7 2.10677 -0.00001 0.00000 -0.00011 -0.00011 2.10666 A8 2.09246 0.00000 0.00000 -0.00004 -0.00004 2.09242 A9 1.77607 0.00000 0.00000 -0.00001 -0.00001 1.77606 A10 1.99027 0.00001 0.00000 0.00004 0.00004 1.99031 A11 1.73569 0.00001 0.00000 0.00034 0.00034 1.73603 A12 1.59937 0.00000 0.00000 -0.00008 -0.00008 1.59930 A13 2.03343 0.00001 0.00000 0.00002 0.00002 2.03345 A14 2.14283 0.00001 0.00000 0.00004 0.00004 2.14287 A15 2.10691 -0.00002 0.00000 -0.00006 -0.00006 2.10685 A16 2.12907 0.00000 0.00000 -0.00008 -0.00008 2.12899 A17 2.01861 0.00001 0.00000 0.00007 0.00007 2.01868 A18 2.13417 -0.00001 0.00000 0.00000 0.00000 2.13417 A19 2.12907 0.00000 0.00000 -0.00008 -0.00008 2.12899 A20 2.13417 -0.00001 0.00000 0.00000 0.00000 2.13417 A21 2.01861 0.00001 0.00000 0.00007 0.00007 2.01868 A22 2.03343 0.00001 0.00000 0.00002 0.00002 2.03345 A23 2.14283 0.00001 0.00000 0.00004 0.00004 2.14287 A24 2.10691 -0.00002 0.00000 -0.00006 -0.00006 2.10685 A25 1.88266 0.00000 0.00000 0.00004 0.00004 1.88270 A26 2.02700 0.00000 0.00000 -0.00001 -0.00001 2.02699 A27 2.02699 0.00000 0.00000 -0.00001 -0.00001 2.02699 A28 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A29 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A30 1.73717 0.00000 0.00000 -0.00003 -0.00003 1.73714 A31 1.55556 0.00002 0.00000 0.00012 0.00012 1.55569 A32 1.77768 0.00001 0.00000 0.00018 0.00018 1.77786 A33 1.77615 -0.00004 0.00000 -0.00037 -0.00037 1.77578 A34 2.15976 0.00000 0.00000 -0.00007 -0.00007 2.15969 A35 1.85827 0.00001 0.00000 0.00012 0.00012 1.85838 A36 2.16628 0.00000 0.00000 -0.00002 -0.00002 2.16626 A37 2.18469 0.00000 0.00000 0.00001 0.00001 2.18470 A38 1.90028 0.00000 0.00000 -0.00003 -0.00003 1.90026 A39 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A40 1.55557 0.00002 0.00000 0.00012 0.00012 1.55569 A41 1.77768 0.00001 0.00000 0.00018 0.00018 1.77785 A42 1.77615 -0.00004 0.00000 -0.00037 -0.00037 1.77578 A43 2.15976 0.00000 0.00000 -0.00007 -0.00007 2.15969 A44 1.85827 0.00001 0.00000 0.00012 0.00012 1.85838 A45 2.16628 0.00000 0.00000 -0.00002 -0.00002 2.16626 A46 1.90028 0.00000 0.00000 -0.00003 -0.00003 1.90026 A47 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A48 2.18469 0.00000 0.00000 0.00001 0.00001 2.18470 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.66331 0.00000 0.00000 -0.00026 -0.00026 2.66305 D3 -1.89514 0.00000 0.00000 -0.00037 -0.00037 -1.89551 D4 -2.66331 0.00000 0.00000 0.00026 0.00026 -2.66305 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 1.72473 -0.00001 0.00000 -0.00010 -0.00010 1.72463 D7 1.89514 0.00000 0.00000 0.00037 0.00037 1.89551 D8 -1.72474 0.00001 0.00000 0.00011 0.00011 -1.72463 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.17498 0.00001 0.00000 0.00110 0.00110 0.17608 D11 -2.95941 0.00001 0.00000 0.00123 0.00123 -2.95818 D12 2.86440 0.00001 0.00000 0.00083 0.00083 2.86523 D13 -0.26998 0.00001 0.00000 0.00095 0.00095 -0.26903 D14 -1.74186 0.00001 0.00000 0.00091 0.00091 -1.74095 D15 1.40694 0.00001 0.00000 0.00104 0.00104 1.40797 D16 0.68138 0.00000 0.00000 -0.00002 -0.00002 0.68135 D17 2.85197 0.00000 0.00000 -0.00004 -0.00004 2.85193 D18 -1.17996 -0.00002 0.00000 -0.00015 -0.00015 -1.18011 D19 2.85073 -0.00001 0.00000 -0.00002 -0.00002 2.85071 D20 -1.26186 -0.00001 0.00000 -0.00004 -0.00004 -1.26190 D21 0.98939 -0.00002 0.00000 -0.00015 -0.00015 0.98924 D22 -1.43062 0.00000 0.00000 0.00004 0.00004 -1.43058 D23 0.73997 0.00001 0.00000 0.00002 0.00002 0.73999 D24 2.99122 -0.00001 0.00000 -0.00009 -0.00009 2.99113 D25 -0.17498 -0.00001 0.00000 -0.00109 -0.00109 -0.17608 D26 2.95941 -0.00001 0.00000 -0.00122 -0.00122 2.95818 D27 -2.86440 -0.00001 0.00000 -0.00083 -0.00083 -2.86523 D28 0.26999 -0.00001 0.00000 -0.00096 -0.00096 0.26903 D29 1.74187 -0.00001 0.00000 -0.00092 -0.00092 1.74095 D30 -1.40693 -0.00001 0.00000 -0.00104 -0.00104 -1.40797 D31 -0.68137 0.00000 0.00000 0.00002 0.00002 -0.68135 D32 -2.85197 0.00000 0.00000 0.00004 0.00004 -2.85193 D33 1.17997 0.00002 0.00000 0.00015 0.00015 1.18011 D34 -2.85073 0.00001 0.00000 0.00002 0.00002 -2.85071 D35 1.26186 0.00001 0.00000 0.00004 0.00004 1.26190 D36 -0.98939 0.00002 0.00000 0.00015 0.00015 -0.98924 D37 1.43063 0.00000 0.00000 -0.00004 -0.00004 1.43058 D38 -0.73997 -0.00001 0.00000 -0.00002 -0.00002 -0.73999 D39 -2.99122 0.00001 0.00000 0.00008 0.00008 -2.99113 D40 0.17740 0.00001 0.00000 0.00111 0.00111 0.17851 D41 -3.01845 0.00000 0.00000 0.00085 0.00085 -3.01760 D42 -2.95715 0.00001 0.00000 0.00124 0.00124 -2.95591 D43 0.13019 0.00001 0.00000 0.00097 0.00097 0.13117 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.08375 0.00000 0.00000 -0.00028 -0.00028 3.08347 D46 -3.08375 0.00000 0.00000 0.00028 0.00028 -3.08347 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.17740 -0.00001 0.00000 -0.00112 -0.00112 -0.17851 D49 2.95715 -0.00001 0.00000 -0.00124 -0.00124 2.95591 D50 3.01845 0.00000 0.00000 -0.00085 -0.00085 3.01760 D51 -0.13019 -0.00001 0.00000 -0.00098 -0.00098 -0.13117 D52 0.92093 0.00002 0.00000 0.00010 0.00010 0.92103 D53 -0.88903 0.00000 0.00000 -0.00019 -0.00019 -0.88921 D54 2.70142 -0.00002 0.00000 -0.00025 -0.00025 2.70117 D55 3.04158 0.00002 0.00000 0.00015 0.00015 3.04173 D56 1.23163 0.00000 0.00000 -0.00014 -0.00014 1.23149 D57 -1.46111 -0.00002 0.00000 -0.00020 -0.00020 -1.46131 D58 -1.26860 0.00002 0.00000 0.00013 0.00013 -1.26847 D59 -3.07855 -0.00001 0.00000 -0.00016 -0.00016 -3.07871 D60 0.51189 -0.00002 0.00000 -0.00022 -0.00022 0.51168 D61 -0.92092 -0.00002 0.00000 -0.00010 -0.00010 -0.92102 D62 0.88903 0.00000 0.00000 0.00018 0.00018 0.88921 D63 -2.70142 0.00002 0.00000 0.00025 0.00025 -2.70117 D64 -3.04158 -0.00002 0.00000 -0.00015 -0.00015 -3.04173 D65 -1.23162 0.00000 0.00000 0.00013 0.00013 -1.23149 D66 1.46111 0.00002 0.00000 0.00020 0.00020 1.46131 D67 1.26860 -0.00002 0.00000 -0.00013 -0.00013 1.26847 D68 3.07856 0.00001 0.00000 0.00015 0.00015 3.07871 D69 -0.51189 0.00002 0.00000 0.00022 0.00022 -0.51168 D70 -1.73731 0.00002 0.00000 0.00035 0.00035 -1.73696 D71 1.27524 0.00002 0.00000 0.00018 0.00018 1.27541 D72 2.92971 0.00001 0.00000 0.00030 0.00030 2.93001 D73 -0.34093 0.00001 0.00000 0.00013 0.00013 -0.34080 D74 0.23908 -0.00001 0.00000 0.00026 0.00026 0.23934 D75 -3.03156 0.00000 0.00000 0.00009 0.00009 -3.03147 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.01203 0.00000 0.00000 0.00017 0.00017 -3.01186 D78 3.01202 0.00000 0.00000 -0.00017 -0.00017 3.01186 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.27524 -0.00002 0.00000 -0.00017 -0.00017 -1.27541 D81 1.73730 -0.00002 0.00000 -0.00034 -0.00034 1.73696 D82 0.34094 -0.00001 0.00000 -0.00014 -0.00014 0.34080 D83 -2.92971 -0.00001 0.00000 -0.00030 -0.00030 -2.93001 D84 3.03156 0.00000 0.00000 -0.00009 -0.00009 3.03147 D85 -0.23909 0.00001 0.00000 -0.00025 -0.00025 -0.23934 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002012 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-1.658257D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218294 0.751631 -0.034661 2 6 0 -1.218433 -0.658449 -0.034685 3 6 0 -2.247835 -1.414189 0.714017 4 6 0 -3.113948 -0.625724 1.632606 5 6 0 -3.113814 0.719225 1.632629 6 6 0 -2.247545 1.507549 0.714067 7 1 0 -0.797308 1.292835 -0.877078 8 1 0 -0.797555 -1.199709 -0.877120 9 1 0 -3.782492 -1.206361 2.263666 10 1 0 -3.782243 1.299974 2.263708 11 8 0 -2.401731 -2.625767 0.593136 12 8 0 -2.401202 2.719162 0.593226 13 6 0 1.269861 0.046333 0.563467 14 1 0 1.292777 0.046350 -0.527659 15 1 0 2.311926 0.046221 0.923787 16 6 0 0.541834 1.200793 1.214503 17 1 0 0.726357 2.242162 0.973604 18 6 0 0.120841 0.746042 2.476172 19 1 0 -0.264533 1.375712 3.270520 20 6 0 0.541602 -1.108004 1.214462 21 1 0 0.725916 -2.149402 0.973526 22 6 0 0.120700 -0.653214 2.476147 23 1 0 -0.264800 -1.282835 3.270472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410080 0.000000 3 C 2.512220 1.480326 0.000000 4 C 2.875829 2.524659 1.488500 0.000000 5 C 2.524659 2.875828 2.478956 1.344950 0.000000 6 C 1.480326 2.512219 2.921738 2.478956 1.488500 7 H 1.086185 2.166676 3.458843 3.917423 3.463215 8 H 2.166676 1.086185 2.163569 3.463215 3.917423 9 H 3.961206 3.486691 2.190839 1.087348 2.133828 10 H 3.486691 3.961205 3.481757 2.133828 1.087348 11 O 3.633383 2.380062 1.227281 2.363879 3.574435 12 O 2.380062 3.633383 4.137959 3.574435 2.363879 13 C 2.654452 2.654451 3.811820 4.562071 4.562072 14 H 2.654420 2.654419 4.026272 4.953549 4.953549 15 H 3.725410 3.725409 4.792517 5.513080 5.513080 16 C 2.204588 2.848823 3.856276 4.108006 3.710863 17 H 2.649518 3.634886 4.720392 4.838078 4.183368 18 C 2.845628 3.173429 3.658198 3.613476 3.342945 19 H 3.496192 3.996513 4.272322 3.848074 3.351428 20 C 2.848821 2.204584 2.850465 3.710860 4.108004 21 H 3.634884 2.649513 3.074260 4.183364 4.838075 22 C 3.173429 2.845625 3.048630 3.342943 3.613475 23 H 3.996512 3.496189 3.238077 3.351424 3.848072 6 7 8 9 10 6 C 0.000000 7 H 2.163569 0.000000 8 H 3.458843 2.492545 0.000000 9 H 3.481757 5.002158 4.332947 0.000000 10 H 2.190839 4.332947 5.002157 2.506335 0.000000 11 O 4.137959 4.482315 2.601668 2.590730 4.484202 12 O 1.227281 2.601668 4.482316 4.484202 2.590730 13 C 3.811821 2.811072 2.811070 5.475964 5.475964 14 H 4.026272 2.458510 2.458510 5.926140 5.926140 15 H 4.792519 3.803222 3.803220 6.364446 6.364447 16 C 2.850469 2.485253 3.454165 5.059143 4.450653 17 H 3.074265 2.578333 4.194515 5.821193 4.783258 18 C 3.048633 3.519413 3.984215 4.369559 3.947917 19 H 3.238082 4.182498 4.911193 4.478492 3.659739 20 C 3.856275 3.454164 2.485249 4.450650 5.059141 21 H 4.720389 4.194513 2.578326 4.783254 5.821190 22 C 3.658198 3.984215 3.519410 3.947915 4.369558 23 H 4.272321 4.911193 4.182494 3.659735 4.478491 11 12 13 14 15 11 O 0.000000 12 O 5.344930 0.000000 13 C 4.541100 4.541101 0.000000 14 H 4.695294 4.695294 1.091367 0.000000 15 H 5.428391 5.428394 1.102602 1.773517 0.000000 16 C 4.867570 3.369405 1.512167 2.220762 2.133255 17 H 5.798830 3.186509 2.298972 2.719598 2.708997 18 C 4.612840 3.714753 2.338435 3.299395 2.774978 19 H 5.267622 3.679418 3.383747 4.314925 3.729992 20 C 3.369401 4.867569 1.512167 2.220762 2.133255 21 H 3.186502 5.798828 2.298972 2.719598 2.708997 22 C 3.714749 4.612841 2.338435 3.299395 2.774978 23 H 3.679412 5.267622 3.383747 4.314925 3.729992 16 17 18 19 20 16 C 0.000000 17 H 1.084680 0.000000 18 C 1.405647 2.205161 0.000000 19 H 2.215407 2.647342 1.084429 0.000000 20 C 2.308797 3.363890 2.281762 3.323563 0.000000 21 H 3.363890 4.391564 3.317779 4.322453 1.084680 22 C 2.281762 3.317779 1.399256 2.212684 1.405647 23 H 3.323563 4.322453 2.212684 2.658547 2.215407 21 22 23 21 H 0.000000 22 C 2.205161 0.000000 23 H 2.647342 1.084429 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.138819 0.705040 -1.077070 2 6 0 -0.138816 -0.705039 -1.077070 3 6 0 -1.111894 -1.460870 -0.256580 4 6 0 -1.910096 -0.672477 0.721654 5 6 0 -1.910098 0.672472 0.721654 6 6 0 -1.111899 1.460868 -0.256580 7 1 0 0.220717 1.246273 -1.947472 8 1 0 0.220721 -1.246271 -1.947472 9 1 0 -2.531683 -1.253171 1.398966 10 1 0 -2.531687 1.253164 1.398966 11 8 0 -1.273928 -2.672466 -0.366121 12 8 0 -1.273936 2.672463 -0.366121 13 6 0 2.385846 0.000003 -0.658615 14 1 0 2.330582 0.000004 -1.748582 15 1 0 3.451035 0.000003 -0.373829 16 6 0 1.706183 1.154400 0.042863 17 1 0 1.872879 2.195784 -0.210639 18 6 0 1.376649 0.699629 1.331441 19 1 0 1.049073 1.329274 2.151335 20 6 0 1.706183 -1.154396 0.042861 21 1 0 1.872879 -2.195779 -0.210643 22 6 0 1.376649 -0.699627 1.331440 23 1 0 1.049073 -1.329273 2.151333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448457 0.9889841 0.6659481 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2867459756 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= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\bothoptfreq631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. 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) = -575.529147515 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 0.000005184 0.000010830 0.000009453 2 6 0.000005273 -0.000010806 0.000009495 3 6 -0.000000169 0.000001636 0.000002475 4 6 0.000002695 -0.000002449 0.000002178 5 6 0.000002691 0.000002443 0.000002181 6 6 -0.000000067 -0.000001613 0.000002473 7 1 -0.000001062 -0.000000366 0.000000285 8 1 -0.000001138 0.000000387 0.000000216 9 1 0.000000107 0.000000458 0.000001162 10 1 0.000000100 -0.000000463 0.000001158 11 8 -0.000001169 -0.000000149 0.000001303 12 8 -0.000001177 0.000000130 0.000001305 13 6 0.000002947 0.000000023 0.000001145 14 1 -0.000000897 -0.000000006 -0.000000972 15 1 -0.000000388 0.000000005 -0.000000468 16 6 0.000001123 -0.000006018 -0.000015011 17 1 0.000000215 0.000000905 0.000003851 18 6 -0.000006747 -0.000004387 -0.000005748 19 1 -0.000001134 0.000000115 0.000000174 20 6 0.000001111 0.000005895 -0.000015147 21 1 0.000000263 -0.000000897 0.000003905 22 6 -0.000006641 0.000004438 -0.000005586 23 1 -0.000001120 -0.000000108 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015147 RMS 0.000004343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013219 RMS 0.000003021 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02707 0.00324 0.00540 0.00697 0.00832 Eigenvalues --- 0.01178 0.01227 0.01446 0.01520 0.01854 Eigenvalues --- 0.02000 0.02173 0.02213 0.02757 0.03101 Eigenvalues --- 0.03339 0.03521 0.03709 0.03978 0.04174 Eigenvalues --- 0.04459 0.04569 0.05152 0.05308 0.05532 Eigenvalues --- 0.06307 0.07484 0.07633 0.09403 0.09500 Eigenvalues --- 0.10228 0.10424 0.10924 0.11855 0.13842 Eigenvalues --- 0.15733 0.15922 0.17535 0.20358 0.21243 Eigenvalues --- 0.22507 0.24131 0.24789 0.28124 0.29726 Eigenvalues --- 0.30814 0.31293 0.31396 0.33364 0.33440 Eigenvalues --- 0.34367 0.34480 0.35021 0.35100 0.38292 Eigenvalues --- 0.38369 0.38417 0.38590 0.40288 0.41660 Eigenvalues --- 0.59101 0.87836 0.88023 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D60 1 -0.55488 -0.55455 0.15687 -0.15686 0.14807 D69 D13 D28 D57 D66 1 -0.14806 -0.11852 0.11849 0.11115 -0.11115 RFO step: Lambda0=5.095860079D-09 Lambda=-1.36797437D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010566 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66466 0.00001 0.00000 -0.00002 -0.00002 2.66464 R2 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79740 R3 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R4 4.16607 -0.00001 0.00000 0.00016 0.00016 4.16623 R5 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79740 R6 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R7 4.16606 -0.00001 0.00000 0.00016 0.00016 4.16622 R8 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R9 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R10 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R11 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R12 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R13 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R14 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R15 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R16 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R17 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R18 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R19 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R20 2.65629 0.00000 0.00000 -0.00003 -0.00003 2.65625 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R22 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R23 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R24 2.65629 0.00000 0.00000 -0.00003 -0.00003 2.65625 R25 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 A1 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A2 2.09242 0.00000 0.00000 0.00002 0.00002 2.09243 A3 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A4 1.99031 0.00000 0.00000 0.00002 0.00002 1.99034 A5 1.73603 0.00000 0.00000 -0.00004 -0.00004 1.73599 A6 1.59930 0.00000 0.00000 -0.00004 -0.00004 1.59925 A7 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A8 2.09242 0.00000 0.00000 0.00002 0.00002 2.09243 A9 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A10 1.99031 0.00000 0.00000 0.00002 0.00002 1.99034 A11 1.73603 0.00000 0.00000 -0.00004 -0.00004 1.73599 A12 1.59930 0.00000 0.00000 -0.00004 -0.00004 1.59925 A13 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A14 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A15 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A16 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A17 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A18 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A19 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A20 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A21 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A22 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A23 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A24 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A25 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A26 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A27 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A28 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89061 A29 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89061 A30 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A31 1.55569 0.00001 0.00000 0.00003 0.00003 1.55571 A32 1.77786 0.00000 0.00000 0.00002 0.00002 1.77788 A33 1.77578 -0.00001 0.00000 -0.00015 -0.00015 1.77563 A34 2.15969 0.00000 0.00000 0.00003 0.00003 2.15972 A35 1.85838 0.00000 0.00000 0.00003 0.00003 1.85841 A36 2.16626 0.00000 0.00000 -0.00001 -0.00001 2.16625 A37 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A38 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A39 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A40 1.55569 0.00001 0.00000 0.00003 0.00003 1.55571 A41 1.77785 0.00000 0.00000 0.00002 0.00002 1.77788 A42 1.77578 -0.00001 0.00000 -0.00015 -0.00015 1.77563 A43 2.15969 0.00000 0.00000 0.00003 0.00003 2.15972 A44 1.85838 0.00000 0.00000 0.00003 0.00003 1.85841 A45 2.16626 0.00000 0.00000 -0.00001 -0.00001 2.16625 A46 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A47 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A48 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.66305 0.00000 0.00000 0.00010 0.00010 2.66315 D3 -1.89551 0.00000 0.00000 0.00005 0.00005 -1.89546 D4 -2.66305 0.00000 0.00000 -0.00010 -0.00010 -2.66315 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.72463 0.00000 0.00000 -0.00005 -0.00005 1.72458 D7 1.89551 0.00000 0.00000 -0.00005 -0.00005 1.89546 D8 -1.72463 0.00000 0.00000 0.00005 0.00005 -1.72458 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.17608 0.00000 0.00000 0.00005 0.00005 0.17613 D11 -2.95818 0.00000 0.00000 0.00006 0.00006 -2.95813 D12 2.86523 0.00000 0.00000 0.00015 0.00015 2.86538 D13 -0.26903 0.00000 0.00000 0.00015 0.00015 -0.26887 D14 -1.74095 0.00000 0.00000 0.00008 0.00008 -1.74087 D15 1.40797 0.00000 0.00000 0.00009 0.00009 1.40807 D16 0.68135 0.00000 0.00000 -0.00002 -0.00002 0.68134 D17 2.85193 0.00000 0.00000 0.00002 0.00002 2.85195 D18 -1.18011 0.00000 0.00000 -0.00005 -0.00005 -1.18016 D19 2.85071 0.00000 0.00000 -0.00003 -0.00003 2.85068 D20 -1.26190 0.00000 0.00000 0.00001 0.00001 -1.26190 D21 0.98924 0.00000 0.00000 -0.00006 -0.00006 0.98918 D22 -1.43058 0.00000 0.00000 -0.00002 -0.00002 -1.43060 D23 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D24 2.99113 0.00000 0.00000 -0.00005 -0.00005 2.99109 D25 -0.17608 0.00000 0.00000 -0.00005 -0.00005 -0.17613 D26 2.95818 0.00000 0.00000 -0.00006 -0.00006 2.95813 D27 -2.86523 0.00000 0.00000 -0.00015 -0.00015 -2.86538 D28 0.26903 0.00000 0.00000 -0.00015 -0.00015 0.26887 D29 1.74095 0.00000 0.00000 -0.00008 -0.00008 1.74087 D30 -1.40797 0.00000 0.00000 -0.00009 -0.00009 -1.40806 D31 -0.68135 0.00000 0.00000 0.00002 0.00002 -0.68134 D32 -2.85193 0.00000 0.00000 -0.00002 -0.00002 -2.85195 D33 1.18011 0.00000 0.00000 0.00005 0.00005 1.18016 D34 -2.85071 0.00000 0.00000 0.00003 0.00003 -2.85068 D35 1.26190 0.00000 0.00000 -0.00001 -0.00001 1.26190 D36 -0.98924 0.00000 0.00000 0.00006 0.00006 -0.98918 D37 1.43058 0.00000 0.00000 0.00002 0.00002 1.43060 D38 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D39 -2.99113 0.00000 0.00000 0.00005 0.00005 -2.99108 D40 0.17851 0.00000 0.00000 0.00005 0.00005 0.17856 D41 -3.01760 0.00000 0.00000 0.00003 0.00003 -3.01757 D42 -2.95591 0.00000 0.00000 0.00006 0.00006 -2.95585 D43 0.13117 0.00000 0.00000 0.00003 0.00003 0.13120 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.08347 0.00000 0.00000 -0.00003 -0.00003 3.08344 D46 -3.08347 0.00000 0.00000 0.00003 0.00003 -3.08344 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.17851 0.00000 0.00000 -0.00005 -0.00005 -0.17856 D49 2.95591 0.00000 0.00000 -0.00006 -0.00006 2.95585 D50 3.01760 0.00000 0.00000 -0.00002 -0.00002 3.01757 D51 -0.13117 0.00000 0.00000 -0.00003 -0.00003 -0.13120 D52 0.92103 0.00001 0.00000 0.00004 0.00004 0.92107 D53 -0.88921 0.00000 0.00000 -0.00001 -0.00001 -0.88922 D54 2.70117 0.00000 0.00000 -0.00011 -0.00011 2.70106 D55 3.04173 0.00001 0.00000 0.00003 0.00003 3.04176 D56 1.23149 0.00000 0.00000 -0.00002 -0.00002 1.23148 D57 -1.46131 0.00000 0.00000 -0.00011 -0.00011 -1.46142 D58 -1.26847 0.00001 0.00000 0.00003 0.00003 -1.26844 D59 -3.07871 0.00000 0.00000 -0.00002 -0.00002 -3.07873 D60 0.51168 0.00000 0.00000 -0.00012 -0.00012 0.51156 D61 -0.92102 -0.00001 0.00000 -0.00004 -0.00004 -0.92107 D62 0.88921 0.00000 0.00000 0.00001 0.00001 0.88922 D63 -2.70117 0.00000 0.00000 0.00010 0.00010 -2.70106 D64 -3.04173 -0.00001 0.00000 -0.00003 -0.00003 -3.04176 D65 -1.23149 0.00000 0.00000 0.00002 0.00002 -1.23147 D66 1.46131 0.00000 0.00000 0.00011 0.00011 1.46142 D67 1.26847 -0.00001 0.00000 -0.00003 -0.00003 1.26844 D68 3.07871 0.00000 0.00000 0.00002 0.00002 3.07873 D69 -0.51168 0.00000 0.00000 0.00012 0.00012 -0.51156 D70 -1.73696 0.00000 0.00000 0.00009 0.00009 -1.73687 D71 1.27541 0.00001 0.00000 0.00007 0.00007 1.27548 D72 2.93001 0.00000 0.00000 0.00010 0.00010 2.93011 D73 -0.34080 0.00000 0.00000 0.00008 0.00008 -0.34072 D74 0.23934 0.00000 0.00000 -0.00001 -0.00001 0.23933 D75 -3.03147 0.00000 0.00000 -0.00003 -0.00003 -3.03150 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.01186 0.00000 0.00000 0.00002 0.00002 -3.01184 D78 3.01186 0.00000 0.00000 -0.00002 -0.00002 3.01184 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.27541 -0.00001 0.00000 -0.00007 -0.00007 -1.27548 D81 1.73696 0.00000 0.00000 -0.00009 -0.00009 1.73687 D82 0.34080 0.00000 0.00000 -0.00008 -0.00008 0.34072 D83 -2.93001 0.00000 0.00000 -0.00010 -0.00010 -2.93011 D84 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D85 -0.23934 0.00000 0.00000 0.00001 0.00001 -0.23933 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-4.291936D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4803 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0862 -DE/DX = 0.0 ! ! R4 R(1,16) 2.2046 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4803 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0862 -DE/DX = 0.0 ! ! R7 R(2,20) 2.2046 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4885 -DE/DX = 0.0 ! ! R9 R(3,11) 1.2273 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3449 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0873 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4885 -DE/DX = 0.0 ! ! R13 R(5,10) 1.0873 -DE/DX = 0.0 ! ! R14 R(6,12) 1.2273 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0914 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1026 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5122 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5122 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0847 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4056 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0844 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3993 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0847 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4056 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7027 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8868 -DE/DX = 0.0 ! ! A3 A(2,1,16) 101.7609 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.0366 -DE/DX = 0.0 ! ! A5 A(6,1,16) 99.4674 -DE/DX = 0.0 ! ! A6 A(7,1,16) 91.633 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7027 -DE/DX = 0.0 ! ! A8 A(1,2,8) 119.8868 -DE/DX = 0.0 ! ! A9 A(1,2,20) 101.761 -DE/DX = 0.0 ! ! A10 A(3,2,8) 114.0366 -DE/DX = 0.0 ! ! A11 A(3,2,20) 99.4673 -DE/DX = 0.0 ! ! A12 A(8,2,20) 91.6329 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.5079 -DE/DX = 0.0 ! ! A14 A(2,3,11) 122.7772 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.7135 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.9823 -DE/DX = 0.0 ! ! A17 A(3,4,9) 115.6616 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.2792 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.9823 -DE/DX = 0.0 ! ! A20 A(4,5,10) 122.2792 -DE/DX = 0.0 ! ! A21 A(6,5,10) 115.6616 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.5079 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.7772 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.7135 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.8709 -DE/DX = 0.0 ! ! A26 A(14,13,16) 116.138 -DE/DX = 0.0 ! ! A27 A(14,13,20) 116.138 -DE/DX = 0.0 ! ! A28 A(15,13,16) 108.3244 -DE/DX = 0.0 ! ! A29 A(15,13,20) 108.3244 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.5309 -DE/DX = 0.0 ! ! A31 A(1,16,13) 89.1343 -DE/DX = 0.0 ! ! A32 A(1,16,17) 101.8636 -DE/DX = 0.0 ! ! A33 A(1,16,18) 101.7446 -DE/DX = 0.0 ! ! A34 A(13,16,17) 123.7413 -DE/DX = 0.0 ! ! A35 A(13,16,18) 106.4775 -DE/DX = 0.0 ! ! A36 A(17,16,18) 124.1176 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.1738 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.8766 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4945 -DE/DX = 0.0 ! ! A40 A(2,20,13) 89.1344 -DE/DX = 0.0 ! ! A41 A(2,20,21) 101.8635 -DE/DX = 0.0 ! ! A42 A(2,20,22) 101.7447 -DE/DX = 0.0 ! ! A43 A(13,20,21) 123.7412 -DE/DX = 0.0 ! ! A44 A(13,20,22) 106.4775 -DE/DX = 0.0 ! ! A45 A(21,20,22) 124.1176 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.8766 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4945 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.1738 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 152.5813 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -108.6046 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -152.5813 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,20) 98.8141 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 108.6046 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -98.8141 -DE/DX = 0.0 ! ! D9 D(16,1,2,20) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 10.0884 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -169.4915 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 164.1657 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -15.4142 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -99.7491 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 80.671 -DE/DX = 0.0 ! ! D16 D(2,1,16,13) 39.0388 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 163.4034 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) -67.6155 -DE/DX = 0.0 ! ! D19 D(6,1,16,13) 163.3336 -DE/DX = 0.0 ! ! D20 D(6,1,16,17) -72.3018 -DE/DX = 0.0 ! ! D21 D(6,1,16,18) 56.6794 -DE/DX = 0.0 ! ! D22 D(7,1,16,13) -81.9664 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) 42.3982 -DE/DX = 0.0 ! ! D24 D(7,1,16,18) 171.3794 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -10.0884 -DE/DX = 0.0 ! ! D26 D(1,2,3,11) 169.4915 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -164.1657 -DE/DX = 0.0 ! ! D28 D(8,2,3,11) 15.4142 -DE/DX = 0.0 ! ! D29 D(20,2,3,4) 99.7492 -DE/DX = 0.0 ! ! D30 D(20,2,3,11) -80.6709 -DE/DX = 0.0 ! ! D31 D(1,2,20,13) -39.0388 -DE/DX = 0.0 ! ! D32 D(1,2,20,21) -163.4034 -DE/DX = 0.0 ! ! D33 D(1,2,20,22) 67.6155 -DE/DX = 0.0 ! ! D34 D(3,2,20,13) -163.3336 -DE/DX = 0.0 ! ! D35 D(3,2,20,21) 72.3018 -DE/DX = 0.0 ! ! D36 D(3,2,20,22) -56.6794 -DE/DX = 0.0 ! ! D37 D(8,2,20,13) 81.9664 -DE/DX = 0.0 ! ! D38 D(8,2,20,21) -42.3982 -DE/DX = 0.0 ! ! D39 D(8,2,20,22) -171.3794 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) 10.228 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) -172.8956 -DE/DX = 0.0 ! ! D42 D(11,3,4,5) -169.3611 -DE/DX = 0.0 ! ! D43 D(11,3,4,9) 7.5153 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D45 D(3,4,5,10) 176.6696 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) -176.6696 -DE/DX = 0.0 ! ! D47 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -10.228 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) 169.3611 -DE/DX = 0.0 ! ! D50 D(10,5,6,1) 172.8955 -DE/DX = 0.0 ! ! D51 D(10,5,6,12) -7.5153 -DE/DX = 0.0 ! ! D52 D(14,13,16,1) 52.7709 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -50.9482 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 154.7656 -DE/DX = 0.0 ! ! D55 D(15,13,16,1) 174.2784 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 70.5593 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -83.7268 -DE/DX = 0.0 ! ! D58 D(20,13,16,1) -72.6779 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) -176.397 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 29.3168 -DE/DX = 0.0 ! ! D61 D(14,13,20,2) -52.7708 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 50.9482 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -154.7656 -DE/DX = 0.0 ! ! D64 D(15,13,20,2) -174.2783 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -70.5593 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 83.7269 -DE/DX = 0.0 ! ! D67 D(16,13,20,2) 72.678 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) 176.397 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -29.3168 -DE/DX = 0.0 ! ! D70 D(1,16,18,19) -99.5206 -DE/DX = 0.0 ! ! D71 D(1,16,18,22) 73.0757 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 167.8772 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -19.5265 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 13.7133 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -173.6904 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.0 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -172.5666 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 172.5667 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D80 D(2,20,22,18) -73.0758 -DE/DX = 0.0 ! ! D81 D(2,20,22,23) 99.5204 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 19.5265 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -167.8773 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 173.6904 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) -13.7134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218294 0.751631 -0.034661 2 6 0 -1.218433 -0.658449 -0.034685 3 6 0 -2.247835 -1.414189 0.714017 4 6 0 -3.113948 -0.625724 1.632606 5 6 0 -3.113814 0.719225 1.632629 6 6 0 -2.247545 1.507549 0.714067 7 1 0 -0.797308 1.292835 -0.877078 8 1 0 -0.797555 -1.199709 -0.877120 9 1 0 -3.782492 -1.206361 2.263666 10 1 0 -3.782243 1.299974 2.263708 11 8 0 -2.401731 -2.625767 0.593136 12 8 0 -2.401202 2.719162 0.593226 13 6 0 1.269861 0.046333 0.563467 14 1 0 1.292777 0.046350 -0.527659 15 1 0 2.311926 0.046221 0.923787 16 6 0 0.541834 1.200793 1.214503 17 1 0 0.726357 2.242162 0.973604 18 6 0 0.120841 0.746042 2.476172 19 1 0 -0.264533 1.375712 3.270520 20 6 0 0.541602 -1.108004 1.214462 21 1 0 0.725916 -2.149402 0.973526 22 6 0 0.120700 -0.653214 2.476147 23 1 0 -0.264800 -1.282835 3.270472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410080 0.000000 3 C 2.512220 1.480326 0.000000 4 C 2.875829 2.524659 1.488500 0.000000 5 C 2.524659 2.875828 2.478956 1.344950 0.000000 6 C 1.480326 2.512219 2.921738 2.478956 1.488500 7 H 1.086185 2.166676 3.458843 3.917423 3.463215 8 H 2.166676 1.086185 2.163569 3.463215 3.917423 9 H 3.961206 3.486691 2.190839 1.087348 2.133828 10 H 3.486691 3.961205 3.481757 2.133828 1.087348 11 O 3.633383 2.380062 1.227281 2.363879 3.574435 12 O 2.380062 3.633383 4.137959 3.574435 2.363879 13 C 2.654452 2.654451 3.811820 4.562071 4.562072 14 H 2.654420 2.654419 4.026272 4.953549 4.953549 15 H 3.725410 3.725409 4.792517 5.513080 5.513080 16 C 2.204588 2.848823 3.856276 4.108006 3.710863 17 H 2.649518 3.634886 4.720392 4.838078 4.183368 18 C 2.845628 3.173429 3.658198 3.613476 3.342945 19 H 3.496192 3.996513 4.272322 3.848074 3.351428 20 C 2.848821 2.204584 2.850465 3.710860 4.108004 21 H 3.634884 2.649513 3.074260 4.183364 4.838075 22 C 3.173429 2.845625 3.048630 3.342943 3.613475 23 H 3.996512 3.496189 3.238077 3.351424 3.848072 6 7 8 9 10 6 C 0.000000 7 H 2.163569 0.000000 8 H 3.458843 2.492545 0.000000 9 H 3.481757 5.002158 4.332947 0.000000 10 H 2.190839 4.332947 5.002157 2.506335 0.000000 11 O 4.137959 4.482315 2.601668 2.590730 4.484202 12 O 1.227281 2.601668 4.482316 4.484202 2.590730 13 C 3.811821 2.811072 2.811070 5.475964 5.475964 14 H 4.026272 2.458510 2.458510 5.926140 5.926140 15 H 4.792519 3.803222 3.803220 6.364446 6.364447 16 C 2.850469 2.485253 3.454165 5.059143 4.450653 17 H 3.074265 2.578333 4.194515 5.821193 4.783258 18 C 3.048633 3.519413 3.984215 4.369559 3.947917 19 H 3.238082 4.182498 4.911193 4.478492 3.659739 20 C 3.856275 3.454164 2.485249 4.450650 5.059141 21 H 4.720389 4.194513 2.578326 4.783254 5.821190 22 C 3.658198 3.984215 3.519410 3.947915 4.369558 23 H 4.272321 4.911193 4.182494 3.659735 4.478491 11 12 13 14 15 11 O 0.000000 12 O 5.344930 0.000000 13 C 4.541100 4.541101 0.000000 14 H 4.695294 4.695294 1.091367 0.000000 15 H 5.428391 5.428394 1.102602 1.773517 0.000000 16 C 4.867570 3.369405 1.512167 2.220762 2.133255 17 H 5.798830 3.186509 2.298972 2.719598 2.708997 18 C 4.612840 3.714753 2.338435 3.299395 2.774978 19 H 5.267622 3.679418 3.383747 4.314925 3.729992 20 C 3.369401 4.867569 1.512167 2.220762 2.133255 21 H 3.186502 5.798828 2.298972 2.719598 2.708997 22 C 3.714749 4.612841 2.338435 3.299395 2.774978 23 H 3.679412 5.267622 3.383747 4.314925 3.729992 16 17 18 19 20 16 C 0.000000 17 H 1.084680 0.000000 18 C 1.405647 2.205161 0.000000 19 H 2.215407 2.647342 1.084429 0.000000 20 C 2.308797 3.363890 2.281762 3.323563 0.000000 21 H 3.363890 4.391564 3.317779 4.322453 1.084680 22 C 2.281762 3.317779 1.399256 2.212684 1.405647 23 H 3.323563 4.322453 2.212684 2.658547 2.215407 21 22 23 21 H 0.000000 22 C 2.205161 0.000000 23 H 2.647342 1.084429 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.138819 0.705040 -1.077070 2 6 0 -0.138816 -0.705039 -1.077070 3 6 0 -1.111894 -1.460870 -0.256580 4 6 0 -1.910096 -0.672477 0.721654 5 6 0 -1.910098 0.672472 0.721654 6 6 0 -1.111899 1.460868 -0.256580 7 1 0 0.220717 1.246273 -1.947472 8 1 0 0.220721 -1.246271 -1.947472 9 1 0 -2.531683 -1.253171 1.398966 10 1 0 -2.531687 1.253164 1.398966 11 8 0 -1.273928 -2.672466 -0.366121 12 8 0 -1.273936 2.672463 -0.366121 13 6 0 2.385846 0.000003 -0.658615 14 1 0 2.330582 0.000004 -1.748582 15 1 0 3.451035 0.000003 -0.373829 16 6 0 1.706183 1.154400 0.042863 17 1 0 1.872879 2.195784 -0.210639 18 6 0 1.376649 0.699629 1.331441 19 1 0 1.049073 1.329274 2.151335 20 6 0 1.706183 -1.154396 0.042861 21 1 0 1.872879 -2.195779 -0.210643 22 6 0 1.376649 -0.699627 1.331440 23 1 0 1.049073 -1.329273 2.151333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448457 0.9889841 0.6659481 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22602 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82685 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 1.62901 1.64041 1.65242 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77527 1.79462 1.83237 1.84511 Alpha virt. eigenvalues -- 1.84720 1.85949 1.89006 1.90255 1.91044 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94246 1.98307 1.98587 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08274 2.09859 Alpha virt. eigenvalues -- 2.10508 2.11488 2.13663 2.20201 2.20450 Alpha virt. eigenvalues -- 2.21757 2.24203 2.27768 2.28224 2.30753 Alpha virt. eigenvalues -- 2.32014 2.34410 2.36828 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47126 2.50715 2.57242 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62883 2.63412 2.65579 2.66895 Alpha virt. eigenvalues -- 2.68099 2.71168 2.76370 2.83234 2.91143 Alpha virt. eigenvalues -- 2.95541 2.96966 2.97906 3.01621 3.18202 Alpha virt. eigenvalues -- 3.25400 3.99318 4.03186 4.08890 4.18659 Alpha virt. eigenvalues -- 4.25660 4.30665 4.35409 4.36554 4.52476 Alpha virt. eigenvalues -- 4.54455 4.63816 4.66211 4.94522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.440536 0.298380 -0.005437 -0.001273 -0.112898 0.353402 2 C 0.298380 5.440537 0.353401 -0.112898 -0.001273 -0.005437 3 C -0.005437 0.353401 4.384215 0.370909 -0.013093 -0.016945 4 C -0.001273 -0.112898 0.370909 5.250492 0.418629 -0.013093 5 C -0.112898 -0.001273 -0.013093 0.418629 5.250492 0.370909 6 C 0.353402 -0.005437 -0.016945 -0.013093 0.370909 4.384215 7 H 0.343348 -0.033389 0.002153 -0.000511 0.006578 -0.027287 8 H -0.033389 0.343348 -0.027287 0.006578 -0.000511 0.002153 9 H -0.000725 0.007115 -0.031799 0.341332 -0.035023 0.003231 10 H 0.007115 -0.000725 0.003231 -0.035023 0.341332 -0.031799 11 O 0.005149 -0.072884 0.521194 -0.067772 0.005855 -0.000098 12 O -0.072884 0.005149 -0.000098 0.005855 -0.067772 0.521194 13 C -0.026552 -0.026552 0.001508 0.000121 0.000121 0.001508 14 H -0.002933 -0.002932 0.000334 -0.000006 -0.000006 0.000334 15 H 0.003419 0.003419 -0.000029 -0.000002 -0.000002 -0.000029 16 C 0.104989 -0.030005 -0.000585 -0.001294 -0.001227 -0.003648 17 H -0.014861 0.001992 -0.000005 -0.000030 0.000093 -0.001178 18 C -0.002852 -0.028236 -0.001259 0.000804 0.004816 -0.005183 19 H -0.000038 -0.000308 -0.000054 0.000129 0.000540 0.000956 20 C -0.030005 0.104989 -0.003648 -0.001227 -0.001294 -0.000585 21 H 0.001992 -0.014861 -0.001178 0.000093 -0.000030 -0.000005 22 C -0.028236 -0.002852 -0.005183 0.004816 0.000805 -0.001259 23 H -0.000308 -0.000038 0.000956 0.000540 0.000129 -0.000054 7 8 9 10 11 12 1 C 0.343348 -0.033389 -0.000725 0.007115 0.005149 -0.072884 2 C -0.033389 0.343348 0.007115 -0.000725 -0.072884 0.005149 3 C 0.002153 -0.027287 -0.031799 0.003231 0.521194 -0.000098 4 C -0.000511 0.006578 0.341332 -0.035023 -0.067772 0.005855 5 C 0.006578 -0.000511 -0.035023 0.341332 0.005855 -0.067772 6 C -0.027287 0.002153 0.003231 -0.031799 -0.000098 0.521194 7 H 0.557402 -0.006739 0.000017 -0.000159 -0.000055 0.002396 8 H -0.006739 0.557402 -0.000159 0.000017 0.002396 -0.000055 9 H 0.000017 -0.000159 0.561665 -0.006952 0.001997 -0.000069 10 H -0.000159 0.000017 -0.006952 0.561665 -0.000069 0.001997 11 O -0.000055 0.002396 0.001997 -0.000069 8.104010 0.000000 12 O 0.002396 -0.000055 -0.000069 0.001997 0.000000 8.104010 13 C -0.003129 -0.003129 0.000000 0.000000 0.000126 0.000126 14 H 0.001509 0.001509 0.000000 0.000000 0.000000 0.000000 15 H 0.000053 0.000053 0.000000 0.000000 -0.000001 -0.000001 16 C -0.008524 0.000560 0.000009 -0.000037 -0.000009 -0.003074 17 H -0.000165 -0.000070 0.000000 -0.000002 0.000000 0.002478 18 C 0.000742 0.000592 0.000056 -0.000106 0.000091 -0.001457 19 H -0.000049 0.000005 -0.000001 0.000064 0.000000 0.000040 20 C 0.000560 -0.008524 -0.000037 0.000009 -0.003074 -0.000009 21 H -0.000070 -0.000165 -0.000002 0.000000 0.002478 0.000000 22 C 0.000592 0.000742 -0.000106 0.000056 -0.001457 0.000091 23 H 0.000005 -0.000049 0.000064 -0.000001 0.000040 0.000000 13 14 15 16 17 18 1 C -0.026552 -0.002933 0.003419 0.104989 -0.014861 -0.002852 2 C -0.026552 -0.002932 0.003419 -0.030005 0.001992 -0.028236 3 C 0.001508 0.000334 -0.000029 -0.000585 -0.000005 -0.001259 4 C 0.000121 -0.000006 -0.000002 -0.001294 -0.000030 0.000804 5 C 0.000121 -0.000006 -0.000002 -0.001227 0.000093 0.004816 6 C 0.001508 0.000334 -0.000029 -0.003648 -0.001178 -0.005183 7 H -0.003129 0.001509 0.000053 -0.008524 -0.000165 0.000742 8 H -0.003129 0.001509 0.000053 0.000560 -0.000070 0.000592 9 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 10 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 11 O 0.000126 0.000000 -0.000001 -0.000009 0.000000 0.000091 12 O 0.000126 0.000000 -0.000001 -0.003074 0.002478 -0.001457 13 C 5.117049 0.368122 0.344235 0.361802 -0.039364 -0.067752 14 H 0.368122 0.566598 -0.031425 -0.034352 -0.001140 0.005414 15 H 0.344235 -0.031425 0.557172 -0.026297 0.000077 -0.002228 16 C 0.361802 -0.034352 -0.026297 5.066763 0.366381 0.518832 17 H -0.039364 -0.001140 0.000077 0.366381 0.552391 -0.039634 18 C -0.067752 0.005414 -0.002228 0.518832 -0.039634 4.903748 19 H 0.006373 -0.000115 -0.000212 -0.049441 -0.003435 0.370581 20 C 0.361802 -0.034352 -0.026297 -0.072732 0.004904 -0.052842 21 H -0.039364 -0.001140 0.000077 0.004904 -0.000131 0.007082 22 C -0.067753 0.005414 -0.002228 -0.052842 0.007082 0.529001 23 H 0.006373 -0.000115 -0.000212 0.006253 -0.000109 -0.046843 19 20 21 22 23 1 C -0.000038 -0.030005 0.001992 -0.028236 -0.000308 2 C -0.000308 0.104989 -0.014861 -0.002852 -0.000038 3 C -0.000054 -0.003648 -0.001178 -0.005183 0.000956 4 C 0.000129 -0.001227 0.000093 0.004816 0.000540 5 C 0.000540 -0.001294 -0.000030 0.000805 0.000129 6 C 0.000956 -0.000585 -0.000005 -0.001259 -0.000054 7 H -0.000049 0.000560 -0.000070 0.000592 0.000005 8 H 0.000005 -0.008524 -0.000165 0.000742 -0.000049 9 H -0.000001 -0.000037 -0.000002 -0.000106 0.000064 10 H 0.000064 0.000009 0.000000 0.000056 -0.000001 11 O 0.000000 -0.003074 0.002478 -0.001457 0.000040 12 O 0.000040 -0.000009 0.000000 0.000091 0.000000 13 C 0.006373 0.361802 -0.039364 -0.067753 0.006373 14 H -0.000115 -0.034352 -0.001140 0.005414 -0.000115 15 H -0.000212 -0.026297 0.000077 -0.002228 -0.000212 16 C -0.049441 -0.072732 0.004904 -0.052842 0.006253 17 H -0.003435 0.004904 -0.000131 0.007082 -0.000109 18 C 0.370581 -0.052842 0.007082 0.529001 -0.046843 19 H 0.567625 0.006253 -0.000109 -0.046843 -0.003208 20 C 0.006253 5.066764 0.366381 0.518832 -0.049442 21 H -0.000109 0.366381 0.552391 -0.039634 -0.003435 22 C -0.046843 0.518832 -0.039634 4.903748 0.370581 23 H -0.003208 -0.049442 -0.003435 0.370581 0.567625 Mulliken charges: 1 1 C -0.225938 2 C -0.225939 3 C 0.468700 4 C -0.167171 5 C -0.167171 6 C 0.468700 7 H 0.164724 8 H 0.164724 9 H 0.159389 10 H 0.159389 11 O -0.497917 12 O -0.497917 13 C -0.295670 14 H 0.159277 15 H 0.180460 16 C -0.146424 17 H 0.164723 18 C -0.093365 19 H 0.151246 20 C -0.146425 21 H 0.164724 22 C -0.093365 23 H 0.151246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061215 2 C -0.061215 3 C 0.468700 4 C -0.007782 5 C -0.007782 6 C 0.468700 11 O -0.497917 12 O -0.497917 13 C 0.044068 16 C 0.018299 18 C 0.057881 20 C 0.018299 22 C 0.057882 Electronic spatial extent (au): = 1884.5987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0305 Y= 0.0000 Z= 1.0150 Tot= 3.1959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= 0.0000 XZ= -5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= 0.0000 XZ= -5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1677 YYY= 0.0001 ZZZ= -0.9498 XYY= 31.0558 XXY= -0.0001 XXZ= 1.2948 XZZ= -3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9893 YYYY= -1090.7890 ZZZZ= -386.0637 XXXY= 0.0001 XXXZ= -34.4032 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= -7.6173 ZZZY= 0.0000 XXYY= -360.7432 XXZZ= -246.9334 YYZZ= -210.5963 XXYZ= 0.0000 YYXZ= -16.1757 ZZXY= 0.0000 N-N= 7.762867459756D+02 E-N=-2.891328868228D+03 KE= 5.702169991052D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RB3LYP|6-31G(d)|C11H10O2|EFR114|01- Nov-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.218293750 9,0.7516305862,-0.034660791|C,-1.2184334587,-0.658448964,-0.0346845041 |C,-2.2478347743,-1.4141887355,0.714017411|C,-3.1139479277,-0.62572427 7,1.6326061|C,-3.1138144926,0.7192252619,1.6326288585|C,-2.2475450925, 1.5075490368,0.714066745|H,-0.7973078637,1.2928354979,-0.8770779574|H, -0.7975545991,-1.199709018,-0.8771197006|H,-3.7824917362,-1.206361456, 2.2636658385|H,-3.7822430226,1.2999737159,2.2637083213|O,-2.4017312673 ,-2.6257674486,0.5931358164|O,-2.4012016805,2.719162322,0.5932260276|C ,1.2698606285,0.0463327226,0.5634673905|H,1.2927767843,0.046349955,-0. 5276590102|H,2.311926465,0.046221469,0.9237867735|C,0.5418339128,1.200 7925492,1.2145031244|H,0.7263567822,2.2421619118,0.9736041155|C,0.1208 413279,0.7460418316,2.4761724181|H,-0.2645326116,1.3757119585,3.270519 9685|C,0.5416018288,-1.1080039971,1.2144618543|H,0.7259155126,-2.14940 18157,0.97352562|C,0.1207004763,-0.6532138499,2.4761473209|H,-0.264800 191,-1.2828349369,3.2704722593||Version=EM64W-G09RevD.01|State=1-A|HF= -575.5291475|RMSD=6.534e-009|RMSF=4.343e-006|Dipole=1.1606423,-0.00012 51,0.4836522|Quadrupole=5.0294375,-10.4281503,5.3987128,-0.00146,-3.90 35707,0.0001254|PG=C01 [X(C11H10O2)]||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 24 minutes 47.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 16:34:22 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\bothoptfreq631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2182937509,0.7516305862,-0.034660791 C,0,-1.2184334587,-0.658448964,-0.0346845041 C,0,-2.2478347743,-1.4141887355,0.714017411 C,0,-3.1139479277,-0.625724277,1.6326061 C,0,-3.1138144926,0.7192252619,1.6326288585 C,0,-2.2475450925,1.5075490368,0.714066745 H,0,-0.7973078637,1.2928354979,-0.8770779574 H,0,-0.7975545991,-1.199709018,-0.8771197006 H,0,-3.7824917362,-1.206361456,2.2636658385 H,0,-3.7822430226,1.2999737159,2.2637083213 O,0,-2.4017312673,-2.6257674486,0.5931358164 O,0,-2.4012016805,2.719162322,0.5932260276 C,0,1.2698606285,0.0463327226,0.5634673905 H,0,1.2927767843,0.046349955,-0.5276590102 H,0,2.311926465,0.046221469,0.9237867735 C,0,0.5418339128,1.2007925492,1.2145031244 H,0,0.7263567822,2.2421619118,0.9736041155 C,0,0.1208413279,0.7460418316,2.4761724181 H,0,-0.2645326116,1.3757119585,3.2705199685 C,0,0.5416018288,-1.1080039971,1.2144618543 H,0,0.7259155126,-2.1494018157,0.97352562 C,0,0.1207004763,-0.6532138499,2.4761473209 H,0,-0.264800191,-1.2828349369,3.2704722593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4803 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.2046 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4803 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0862 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.2046 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.2273 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3449 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0873 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4885 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.0873 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.2273 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0914 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.1026 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5122 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.5122 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0847 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4056 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0844 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.3993 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0847 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4056 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7027 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8868 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 101.7609 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.0366 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 99.4674 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 91.633 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7027 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 119.8868 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 101.761 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 114.0366 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 99.4673 calculate D2E/DX2 analytically ! ! A12 A(8,2,20) 91.6329 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.5079 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 122.7772 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.7135 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.9823 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 115.6616 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 122.2792 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.9823 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 122.2792 calculate D2E/DX2 analytically ! ! A21 A(6,5,10) 115.6616 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.5079 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.7772 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.7135 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 107.8709 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 116.138 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 116.138 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 108.3244 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 108.3244 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.5309 calculate D2E/DX2 analytically ! ! A31 A(1,16,13) 89.1343 calculate D2E/DX2 analytically ! ! A32 A(1,16,17) 101.8636 calculate D2E/DX2 analytically ! ! A33 A(1,16,18) 101.7446 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 123.7413 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 106.4775 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 124.1176 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.1738 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.8766 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.4945 calculate D2E/DX2 analytically ! ! A40 A(2,20,13) 89.1344 calculate D2E/DX2 analytically ! ! A41 A(2,20,21) 101.8635 calculate D2E/DX2 analytically ! ! A42 A(2,20,22) 101.7447 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 123.7412 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 106.4775 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 124.1176 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.8766 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4945 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.1738 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 152.5813 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) -108.6046 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -152.5813 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,20) 98.8141 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 108.6046 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) -98.8141 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,20) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 10.0884 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -169.4915 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) 164.1657 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -15.4142 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) -99.7491 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) 80.671 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,13) 39.0388 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) 163.4034 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,18) -67.6155 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,13) 163.3336 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,17) -72.3018 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,18) 56.6794 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,13) -81.9664 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,17) 42.3982 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,18) 171.3794 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -10.0884 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,11) 169.4915 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -164.1657 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,11) 15.4142 calculate D2E/DX2 analytically ! ! D29 D(20,2,3,4) 99.7492 calculate D2E/DX2 analytically ! ! D30 D(20,2,3,11) -80.6709 calculate D2E/DX2 analytically ! ! D31 D(1,2,20,13) -39.0388 calculate D2E/DX2 analytically ! ! D32 D(1,2,20,21) -163.4034 calculate D2E/DX2 analytically ! ! D33 D(1,2,20,22) 67.6155 calculate D2E/DX2 analytically ! ! D34 D(3,2,20,13) -163.3336 calculate D2E/DX2 analytically ! ! D35 D(3,2,20,21) 72.3018 calculate D2E/DX2 analytically ! ! D36 D(3,2,20,22) -56.6794 calculate D2E/DX2 analytically ! ! D37 D(8,2,20,13) 81.9664 calculate D2E/DX2 analytically ! ! D38 D(8,2,20,21) -42.3982 calculate D2E/DX2 analytically ! ! D39 D(8,2,20,22) -171.3794 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) 10.228 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) -172.8956 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,5) -169.3611 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,9) 7.5153 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,10) 176.6696 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,6) -176.6696 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -10.228 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) 169.3611 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,1) 172.8955 calculate D2E/DX2 analytically ! ! D51 D(10,5,6,12) -7.5153 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,1) 52.7709 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -50.9482 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 154.7656 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,1) 174.2784 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 70.5593 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -83.7268 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,1) -72.6779 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) -176.397 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) 29.3168 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,2) -52.7708 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 50.9482 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -154.7656 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,2) -174.2783 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -70.5593 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 83.7269 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,2) 72.678 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) 176.397 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) -29.3168 calculate D2E/DX2 analytically ! ! D70 D(1,16,18,19) -99.5206 calculate D2E/DX2 analytically ! ! D71 D(1,16,18,22) 73.0757 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) 167.8772 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) -19.5265 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) 13.7133 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) -173.6904 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) 0.0 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) -172.5666 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) 172.5667 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) 0.0 calculate D2E/DX2 analytically ! ! D80 D(2,20,22,18) -73.0758 calculate D2E/DX2 analytically ! ! D81 D(2,20,22,23) 99.5204 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) 19.5265 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) -167.8773 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) 173.6904 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) -13.7134 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218294 0.751631 -0.034661 2 6 0 -1.218433 -0.658449 -0.034685 3 6 0 -2.247835 -1.414189 0.714017 4 6 0 -3.113948 -0.625724 1.632606 5 6 0 -3.113814 0.719225 1.632629 6 6 0 -2.247545 1.507549 0.714067 7 1 0 -0.797308 1.292835 -0.877078 8 1 0 -0.797555 -1.199709 -0.877120 9 1 0 -3.782492 -1.206361 2.263666 10 1 0 -3.782243 1.299974 2.263708 11 8 0 -2.401731 -2.625767 0.593136 12 8 0 -2.401202 2.719162 0.593226 13 6 0 1.269861 0.046333 0.563467 14 1 0 1.292777 0.046350 -0.527659 15 1 0 2.311926 0.046221 0.923787 16 6 0 0.541834 1.200793 1.214503 17 1 0 0.726357 2.242162 0.973604 18 6 0 0.120841 0.746042 2.476172 19 1 0 -0.264533 1.375712 3.270520 20 6 0 0.541602 -1.108004 1.214462 21 1 0 0.725916 -2.149402 0.973526 22 6 0 0.120700 -0.653214 2.476147 23 1 0 -0.264800 -1.282835 3.270472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410080 0.000000 3 C 2.512220 1.480326 0.000000 4 C 2.875829 2.524659 1.488500 0.000000 5 C 2.524659 2.875828 2.478956 1.344950 0.000000 6 C 1.480326 2.512219 2.921738 2.478956 1.488500 7 H 1.086185 2.166676 3.458843 3.917423 3.463215 8 H 2.166676 1.086185 2.163569 3.463215 3.917423 9 H 3.961206 3.486691 2.190839 1.087348 2.133828 10 H 3.486691 3.961205 3.481757 2.133828 1.087348 11 O 3.633383 2.380062 1.227281 2.363879 3.574435 12 O 2.380062 3.633383 4.137959 3.574435 2.363879 13 C 2.654452 2.654451 3.811820 4.562071 4.562072 14 H 2.654420 2.654419 4.026272 4.953549 4.953549 15 H 3.725410 3.725409 4.792517 5.513080 5.513080 16 C 2.204588 2.848823 3.856276 4.108006 3.710863 17 H 2.649518 3.634886 4.720392 4.838078 4.183368 18 C 2.845628 3.173429 3.658198 3.613476 3.342945 19 H 3.496192 3.996513 4.272322 3.848074 3.351428 20 C 2.848821 2.204584 2.850465 3.710860 4.108004 21 H 3.634884 2.649513 3.074260 4.183364 4.838075 22 C 3.173429 2.845625 3.048630 3.342943 3.613475 23 H 3.996512 3.496189 3.238077 3.351424 3.848072 6 7 8 9 10 6 C 0.000000 7 H 2.163569 0.000000 8 H 3.458843 2.492545 0.000000 9 H 3.481757 5.002158 4.332947 0.000000 10 H 2.190839 4.332947 5.002157 2.506335 0.000000 11 O 4.137959 4.482315 2.601668 2.590730 4.484202 12 O 1.227281 2.601668 4.482316 4.484202 2.590730 13 C 3.811821 2.811072 2.811070 5.475964 5.475964 14 H 4.026272 2.458510 2.458510 5.926140 5.926140 15 H 4.792519 3.803222 3.803220 6.364446 6.364447 16 C 2.850469 2.485253 3.454165 5.059143 4.450653 17 H 3.074265 2.578333 4.194515 5.821193 4.783258 18 C 3.048633 3.519413 3.984215 4.369559 3.947917 19 H 3.238082 4.182498 4.911193 4.478492 3.659739 20 C 3.856275 3.454164 2.485249 4.450650 5.059141 21 H 4.720389 4.194513 2.578326 4.783254 5.821190 22 C 3.658198 3.984215 3.519410 3.947915 4.369558 23 H 4.272321 4.911193 4.182494 3.659735 4.478491 11 12 13 14 15 11 O 0.000000 12 O 5.344930 0.000000 13 C 4.541100 4.541101 0.000000 14 H 4.695294 4.695294 1.091367 0.000000 15 H 5.428391 5.428394 1.102602 1.773517 0.000000 16 C 4.867570 3.369405 1.512167 2.220762 2.133255 17 H 5.798830 3.186509 2.298972 2.719598 2.708997 18 C 4.612840 3.714753 2.338435 3.299395 2.774978 19 H 5.267622 3.679418 3.383747 4.314925 3.729992 20 C 3.369401 4.867569 1.512167 2.220762 2.133255 21 H 3.186502 5.798828 2.298972 2.719598 2.708997 22 C 3.714749 4.612841 2.338435 3.299395 2.774978 23 H 3.679412 5.267622 3.383747 4.314925 3.729992 16 17 18 19 20 16 C 0.000000 17 H 1.084680 0.000000 18 C 1.405647 2.205161 0.000000 19 H 2.215407 2.647342 1.084429 0.000000 20 C 2.308797 3.363890 2.281762 3.323563 0.000000 21 H 3.363890 4.391564 3.317779 4.322453 1.084680 22 C 2.281762 3.317779 1.399256 2.212684 1.405647 23 H 3.323563 4.322453 2.212684 2.658547 2.215407 21 22 23 21 H 0.000000 22 C 2.205161 0.000000 23 H 2.647342 1.084429 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.138819 0.705040 -1.077070 2 6 0 -0.138816 -0.705039 -1.077070 3 6 0 -1.111894 -1.460870 -0.256580 4 6 0 -1.910096 -0.672477 0.721654 5 6 0 -1.910098 0.672472 0.721654 6 6 0 -1.111899 1.460868 -0.256580 7 1 0 0.220717 1.246273 -1.947472 8 1 0 0.220721 -1.246271 -1.947472 9 1 0 -2.531683 -1.253171 1.398966 10 1 0 -2.531687 1.253164 1.398966 11 8 0 -1.273928 -2.672466 -0.366121 12 8 0 -1.273936 2.672463 -0.366121 13 6 0 2.385846 0.000003 -0.658615 14 1 0 2.330582 0.000004 -1.748582 15 1 0 3.451035 0.000003 -0.373829 16 6 0 1.706183 1.154400 0.042863 17 1 0 1.872879 2.195784 -0.210639 18 6 0 1.376649 0.699629 1.331441 19 1 0 1.049073 1.329274 2.151335 20 6 0 1.706183 -1.154396 0.042861 21 1 0 1.872879 -2.195779 -0.210643 22 6 0 1.376649 -0.699627 1.331440 23 1 0 1.049073 -1.329273 2.151333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448457 0.9889841 0.6659481 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2867459756 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= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\bothoptfreq631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -575.529147515 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.69D+02 8.92D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.51D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.60D+00 1.98D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.22D-02 2.11D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.50D-05 8.17D-04. 62 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.42D-08 1.90D-05. 12 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.45D-11 5.10D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.06D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 421 with 72 vectors. Isotropic polarizability for W= 0.000000 117.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82685 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 1.62901 1.64041 1.65242 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77527 1.79462 1.83237 1.84511 Alpha virt. eigenvalues -- 1.84720 1.85949 1.89006 1.90255 1.91044 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94246 1.98307 1.98587 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08274 2.09859 Alpha virt. eigenvalues -- 2.10508 2.11488 2.13663 2.20201 2.20450 Alpha virt. eigenvalues -- 2.21757 2.24203 2.27768 2.28224 2.30753 Alpha virt. eigenvalues -- 2.32014 2.34410 2.36828 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47126 2.50715 2.57242 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62883 2.63412 2.65579 2.66895 Alpha virt. eigenvalues -- 2.68099 2.71168 2.76370 2.83234 2.91143 Alpha virt. eigenvalues -- 2.95541 2.96966 2.97906 3.01621 3.18202 Alpha virt. eigenvalues -- 3.25400 3.99318 4.03187 4.08890 4.18659 Alpha virt. eigenvalues -- 4.25660 4.30665 4.35409 4.36554 4.52476 Alpha virt. eigenvalues -- 4.54455 4.63816 4.66211 4.94522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.440537 0.298380 -0.005437 -0.001273 -0.112898 0.353402 2 C 0.298380 5.440537 0.353401 -0.112898 -0.001273 -0.005437 3 C -0.005437 0.353401 4.384215 0.370909 -0.013093 -0.016945 4 C -0.001273 -0.112898 0.370909 5.250492 0.418629 -0.013093 5 C -0.112898 -0.001273 -0.013093 0.418629 5.250492 0.370909 6 C 0.353402 -0.005437 -0.016945 -0.013093 0.370909 4.384214 7 H 0.343348 -0.033389 0.002153 -0.000511 0.006578 -0.027287 8 H -0.033389 0.343348 -0.027287 0.006578 -0.000511 0.002153 9 H -0.000725 0.007115 -0.031799 0.341332 -0.035023 0.003231 10 H 0.007115 -0.000725 0.003231 -0.035023 0.341332 -0.031799 11 O 0.005149 -0.072884 0.521194 -0.067772 0.005855 -0.000098 12 O -0.072884 0.005149 -0.000098 0.005855 -0.067772 0.521194 13 C -0.026552 -0.026552 0.001508 0.000121 0.000121 0.001508 14 H -0.002933 -0.002932 0.000334 -0.000006 -0.000006 0.000334 15 H 0.003419 0.003419 -0.000029 -0.000002 -0.000002 -0.000029 16 C 0.104989 -0.030005 -0.000585 -0.001294 -0.001227 -0.003648 17 H -0.014861 0.001992 -0.000005 -0.000030 0.000093 -0.001178 18 C -0.002852 -0.028236 -0.001259 0.000804 0.004816 -0.005183 19 H -0.000038 -0.000308 -0.000054 0.000129 0.000540 0.000956 20 C -0.030005 0.104989 -0.003648 -0.001227 -0.001294 -0.000585 21 H 0.001992 -0.014861 -0.001178 0.000093 -0.000030 -0.000005 22 C -0.028236 -0.002852 -0.005183 0.004816 0.000805 -0.001259 23 H -0.000308 -0.000038 0.000956 0.000540 0.000129 -0.000054 7 8 9 10 11 12 1 C 0.343348 -0.033389 -0.000725 0.007115 0.005149 -0.072884 2 C -0.033389 0.343348 0.007115 -0.000725 -0.072884 0.005149 3 C 0.002153 -0.027287 -0.031799 0.003231 0.521194 -0.000098 4 C -0.000511 0.006578 0.341332 -0.035023 -0.067772 0.005855 5 C 0.006578 -0.000511 -0.035023 0.341332 0.005855 -0.067772 6 C -0.027287 0.002153 0.003231 -0.031799 -0.000098 0.521194 7 H 0.557402 -0.006739 0.000017 -0.000159 -0.000055 0.002396 8 H -0.006739 0.557402 -0.000159 0.000017 0.002396 -0.000055 9 H 0.000017 -0.000159 0.561665 -0.006952 0.001997 -0.000069 10 H -0.000159 0.000017 -0.006952 0.561665 -0.000069 0.001997 11 O -0.000055 0.002396 0.001997 -0.000069 8.104010 0.000000 12 O 0.002396 -0.000055 -0.000069 0.001997 0.000000 8.104010 13 C -0.003129 -0.003129 0.000000 0.000000 0.000126 0.000126 14 H 0.001509 0.001509 0.000000 0.000000 0.000000 0.000000 15 H 0.000053 0.000053 0.000000 0.000000 -0.000001 -0.000001 16 C -0.008524 0.000560 0.000009 -0.000037 -0.000009 -0.003074 17 H -0.000165 -0.000070 0.000000 -0.000002 0.000000 0.002478 18 C 0.000742 0.000592 0.000056 -0.000106 0.000091 -0.001457 19 H -0.000049 0.000005 -0.000001 0.000064 0.000000 0.000040 20 C 0.000560 -0.008524 -0.000037 0.000009 -0.003074 -0.000009 21 H -0.000070 -0.000165 -0.000002 0.000000 0.002478 0.000000 22 C 0.000592 0.000742 -0.000106 0.000056 -0.001457 0.000091 23 H 0.000005 -0.000049 0.000064 -0.000001 0.000040 0.000000 13 14 15 16 17 18 1 C -0.026552 -0.002933 0.003419 0.104989 -0.014861 -0.002852 2 C -0.026552 -0.002932 0.003419 -0.030005 0.001992 -0.028236 3 C 0.001508 0.000334 -0.000029 -0.000585 -0.000005 -0.001259 4 C 0.000121 -0.000006 -0.000002 -0.001294 -0.000030 0.000804 5 C 0.000121 -0.000006 -0.000002 -0.001227 0.000093 0.004816 6 C 0.001508 0.000334 -0.000029 -0.003648 -0.001178 -0.005183 7 H -0.003129 0.001509 0.000053 -0.008524 -0.000165 0.000742 8 H -0.003129 0.001509 0.000053 0.000560 -0.000070 0.000592 9 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 10 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 11 O 0.000126 0.000000 -0.000001 -0.000009 0.000000 0.000091 12 O 0.000126 0.000000 -0.000001 -0.003074 0.002478 -0.001457 13 C 5.117049 0.368122 0.344235 0.361801 -0.039364 -0.067752 14 H 0.368122 0.566598 -0.031425 -0.034352 -0.001140 0.005414 15 H 0.344235 -0.031425 0.557172 -0.026297 0.000077 -0.002228 16 C 0.361801 -0.034352 -0.026297 5.066763 0.366381 0.518832 17 H -0.039364 -0.001140 0.000077 0.366381 0.552391 -0.039634 18 C -0.067752 0.005414 -0.002228 0.518832 -0.039634 4.903747 19 H 0.006373 -0.000115 -0.000212 -0.049442 -0.003435 0.370581 20 C 0.361801 -0.034352 -0.026297 -0.072732 0.004904 -0.052842 21 H -0.039364 -0.001140 0.000077 0.004904 -0.000131 0.007082 22 C -0.067753 0.005414 -0.002228 -0.052842 0.007082 0.529001 23 H 0.006373 -0.000115 -0.000212 0.006253 -0.000109 -0.046843 19 20 21 22 23 1 C -0.000038 -0.030005 0.001992 -0.028236 -0.000308 2 C -0.000308 0.104989 -0.014861 -0.002852 -0.000038 3 C -0.000054 -0.003648 -0.001178 -0.005183 0.000956 4 C 0.000129 -0.001227 0.000093 0.004816 0.000540 5 C 0.000540 -0.001294 -0.000030 0.000805 0.000129 6 C 0.000956 -0.000585 -0.000005 -0.001259 -0.000054 7 H -0.000049 0.000560 -0.000070 0.000592 0.000005 8 H 0.000005 -0.008524 -0.000165 0.000742 -0.000049 9 H -0.000001 -0.000037 -0.000002 -0.000106 0.000064 10 H 0.000064 0.000009 0.000000 0.000056 -0.000001 11 O 0.000000 -0.003074 0.002478 -0.001457 0.000040 12 O 0.000040 -0.000009 0.000000 0.000091 0.000000 13 C 0.006373 0.361801 -0.039364 -0.067753 0.006373 14 H -0.000115 -0.034352 -0.001140 0.005414 -0.000115 15 H -0.000212 -0.026297 0.000077 -0.002228 -0.000212 16 C -0.049442 -0.072732 0.004904 -0.052842 0.006253 17 H -0.003435 0.004904 -0.000131 0.007082 -0.000109 18 C 0.370581 -0.052842 0.007082 0.529001 -0.046843 19 H 0.567625 0.006253 -0.000109 -0.046843 -0.003208 20 C 0.006253 5.066764 0.366381 0.518832 -0.049442 21 H -0.000109 0.366381 0.552391 -0.039634 -0.003435 22 C -0.046843 0.518832 -0.039634 4.903748 0.370581 23 H -0.003208 -0.049442 -0.003435 0.370581 0.567625 Mulliken charges: 1 1 C -0.225939 2 C -0.225939 3 C 0.468700 4 C -0.167171 5 C -0.167170 6 C 0.468700 7 H 0.164724 8 H 0.164724 9 H 0.159389 10 H 0.159389 11 O -0.497917 12 O -0.497917 13 C -0.295671 14 H 0.159278 15 H 0.180460 16 C -0.146425 17 H 0.164723 18 C -0.093365 19 H 0.151246 20 C -0.146425 21 H 0.164724 22 C -0.093364 23 H 0.151246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061215 2 C -0.061215 3 C 0.468700 4 C -0.007782 5 C -0.007782 6 C 0.468700 11 O -0.497917 12 O -0.497917 13 C 0.044067 16 C 0.018299 18 C 0.057882 20 C 0.018299 22 C 0.057882 APT charges: 1 1 C -0.163493 2 C -0.163492 3 C 0.793350 4 C -0.074232 5 C -0.074232 6 C 0.793350 7 H 0.013763 8 H 0.013763 9 H 0.027416 10 H 0.027416 11 O -0.689576 12 O -0.689576 13 C -0.011958 14 H 0.008593 15 H -0.005284 16 C 0.124161 17 H 0.016032 18 C -0.101140 19 H 0.058043 20 C 0.124160 21 H 0.016032 22 C -0.101140 23 H 0.058043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.149730 2 C -0.149729 3 C 0.793350 4 C -0.046816 5 C -0.046816 6 C 0.793350 11 O -0.689576 12 O -0.689576 13 C -0.008648 16 C 0.140193 18 C -0.043097 20 C 0.140192 22 C -0.043097 Electronic spatial extent (au): = 1884.5987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0305 Y= 0.0000 Z= 1.0150 Tot= 3.1959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= 0.0000 XZ= -5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= 0.0000 XZ= -5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1677 YYY= 0.0001 ZZZ= -0.9498 XYY= 31.0558 XXY= -0.0001 XXZ= 1.2948 XZZ= -3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9893 YYYY= -1090.7890 ZZZZ= -386.0637 XXXY= 0.0001 XXXZ= -34.4032 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= -7.6173 ZZZY= 0.0000 XXYY= -360.7432 XXZZ= -246.9334 YYZZ= -210.5964 XXYZ= 0.0000 YYXZ= -16.1757 ZZXY= 0.0000 N-N= 7.762867459756D+02 E-N=-2.891328867823D+03 KE= 5.702169986817D+02 Exact polarizability: 119.753 0.000 136.314 -3.580 0.000 96.774 Approx polarizability: 188.511 0.000 294.695 10.929 0.000 172.800 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 --- -439.7987 -0.0008 0.0004 0.0007 3.4871 5.1849 Low frequencies --- 8.6009 83.5664 101.0796 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.7535865 13.4207526 18.0041713 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 -- -439.7987 83.5658 101.0790 Red. masses -- 9.7706 4.8337 7.7663 Frc consts -- 1.1135 0.0199 0.0468 IR Inten -- 2.9457 0.6127 11.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.10 0.26 0.00 0.03 0.00 -0.04 0.00 -0.01 2 6 0.36 -0.10 0.26 0.00 0.03 0.00 -0.04 0.00 -0.01 3 6 0.05 -0.02 0.02 0.04 0.05 0.08 0.01 -0.03 0.03 4 6 0.00 0.00 -0.02 0.02 0.08 0.04 -0.25 0.00 -0.20 5 6 0.00 0.00 -0.02 -0.02 0.08 -0.04 -0.25 0.00 -0.20 6 6 0.05 0.02 0.02 -0.04 0.05 -0.08 0.01 0.03 0.03 7 1 -0.10 -0.05 -0.03 0.06 0.02 0.02 -0.03 0.01 0.00 8 1 -0.10 0.05 -0.03 -0.06 0.02 -0.02 -0.03 -0.01 0.00 9 1 -0.04 0.01 -0.06 0.04 0.10 0.07 -0.37 0.00 -0.31 10 1 -0.04 -0.01 -0.06 -0.04 0.10 -0.07 -0.37 0.00 -0.31 11 8 -0.02 0.00 -0.01 0.10 0.03 0.18 0.26 -0.08 0.26 12 8 -0.02 0.00 -0.01 -0.10 0.03 -0.18 0.26 0.08 0.26 13 6 -0.01 0.00 -0.04 0.00 0.10 0.00 -0.02 0.00 -0.06 14 1 0.18 0.00 -0.05 0.00 0.27 0.00 -0.04 0.00 -0.06 15 1 -0.08 0.00 0.21 0.00 0.08 0.00 -0.02 0.00 -0.07 16 6 -0.35 -0.05 -0.24 -0.03 -0.02 0.18 -0.02 0.00 -0.05 17 1 -0.13 -0.04 -0.08 -0.07 0.02 0.33 -0.04 0.00 -0.06 18 6 -0.02 -0.07 0.02 -0.02 -0.22 0.10 0.00 0.00 -0.05 19 1 0.11 -0.03 0.04 -0.04 -0.36 0.20 0.00 0.00 -0.05 20 6 -0.35 0.05 -0.24 0.03 -0.02 -0.18 -0.02 0.00 -0.05 21 1 -0.13 0.04 -0.08 0.07 0.02 -0.33 -0.04 0.00 -0.06 22 6 -0.02 0.07 0.02 0.02 -0.22 -0.10 0.00 0.00 -0.05 23 1 0.11 0.03 0.04 0.04 -0.36 -0.20 0.00 0.00 -0.05 4 5 6 A A A Frequencies -- 126.9652 132.7618 185.4196 Red. masses -- 4.5339 5.3490 6.5376 Frc consts -- 0.0431 0.0555 0.1324 IR Inten -- 0.8166 0.2022 5.4267 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.01 -0.04 0.00 -0.14 0.11 0.13 0.12 2 6 -0.03 -0.09 -0.01 -0.04 0.00 -0.14 -0.11 0.13 -0.12 3 6 -0.06 -0.03 0.00 0.08 -0.01 -0.02 0.05 0.09 -0.06 4 6 -0.02 0.02 0.00 0.21 0.00 0.08 0.02 0.05 -0.04 5 6 0.02 0.02 0.00 0.21 0.00 0.08 -0.02 0.05 0.04 6 6 0.06 -0.03 0.00 0.08 0.01 -0.02 -0.05 0.09 0.06 7 1 0.01 -0.11 -0.02 -0.05 0.01 -0.14 0.02 0.17 0.10 8 1 -0.01 -0.11 0.02 -0.05 -0.01 -0.14 -0.02 0.17 -0.10 9 1 -0.04 0.05 0.01 0.31 0.00 0.18 0.04 0.00 -0.06 10 1 0.04 0.05 -0.01 0.31 0.00 0.18 -0.04 0.00 0.06 11 8 -0.19 -0.01 -0.01 0.14 -0.03 0.07 0.17 0.06 0.02 12 8 0.19 -0.01 0.01 0.14 0.03 0.07 -0.17 0.06 -0.02 13 6 0.00 0.17 0.00 -0.06 0.00 0.06 0.00 -0.19 0.00 14 1 0.00 0.13 0.00 0.05 0.00 0.05 0.00 -0.38 0.00 15 1 0.00 0.40 0.00 -0.09 0.00 0.16 0.00 0.10 0.00 16 6 -0.25 0.04 -0.02 -0.13 0.00 -0.01 -0.22 -0.17 -0.18 17 1 -0.41 0.07 0.02 -0.12 0.00 0.00 -0.13 -0.19 -0.20 18 6 -0.14 -0.03 0.00 -0.26 0.00 -0.04 -0.08 -0.06 -0.08 19 1 -0.25 -0.10 0.00 -0.35 0.00 -0.08 -0.14 0.00 -0.16 20 6 0.25 0.04 0.02 -0.13 0.00 -0.01 0.22 -0.17 0.18 21 1 0.41 0.07 -0.02 -0.12 0.00 0.00 0.13 -0.19 0.20 22 6 0.14 -0.03 0.00 -0.26 0.00 -0.04 0.08 -0.06 0.08 23 1 0.25 -0.10 0.00 -0.35 0.00 -0.08 0.14 0.00 0.16 7 8 9 A A A Frequencies -- 273.0475 284.5224 403.1471 Red. masses -- 4.3692 3.6739 7.0987 Frc consts -- 0.1919 0.1752 0.6798 IR Inten -- 0.4764 1.8325 16.3352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.05 0.00 0.06 -0.04 -0.04 0.17 2 6 0.03 0.01 0.00 0.05 0.00 0.06 -0.04 0.04 0.17 3 6 0.13 0.01 0.08 0.00 0.02 0.05 0.01 0.05 0.11 4 6 0.25 -0.01 0.21 -0.05 0.00 0.03 -0.12 -0.02 0.16 5 6 -0.25 -0.01 -0.21 -0.05 0.00 0.03 -0.12 0.02 0.16 6 6 -0.13 0.01 -0.08 0.00 -0.02 0.05 0.01 -0.05 0.11 7 1 -0.01 0.01 0.01 0.00 0.00 0.03 -0.06 0.01 0.20 8 1 0.01 0.01 -0.01 0.00 0.00 0.03 -0.06 -0.01 0.20 9 1 0.45 -0.03 0.38 -0.10 -0.01 -0.03 -0.18 -0.02 0.10 10 1 -0.45 -0.03 -0.38 -0.10 0.01 -0.03 -0.18 0.02 0.10 11 8 -0.07 0.05 -0.08 -0.08 0.03 0.05 0.23 0.06 -0.26 12 8 0.07 0.05 0.08 -0.08 -0.03 0.05 0.23 -0.06 -0.26 13 6 0.00 -0.04 0.00 0.24 0.00 0.04 -0.10 0.00 -0.10 14 1 0.00 -0.06 0.00 0.41 0.00 0.03 -0.33 0.00 -0.09 15 1 0.00 -0.03 0.00 0.20 0.00 0.22 -0.03 0.00 -0.36 16 6 0.00 -0.03 -0.01 0.14 0.00 -0.06 0.04 0.01 0.01 17 1 0.00 -0.03 -0.02 0.18 0.00 -0.04 0.00 0.00 -0.02 18 6 -0.01 -0.02 -0.01 -0.15 0.00 -0.14 -0.09 0.01 -0.05 19 1 -0.03 -0.01 -0.03 -0.39 0.00 -0.24 -0.22 0.01 -0.10 20 6 0.00 -0.03 0.01 0.14 0.00 -0.06 0.04 -0.01 0.01 21 1 0.00 -0.03 0.02 0.18 0.00 -0.04 0.00 0.00 -0.02 22 6 0.01 -0.02 0.01 -0.15 0.00 -0.14 -0.09 -0.01 -0.05 23 1 0.03 -0.01 0.03 -0.39 0.00 -0.24 -0.22 -0.01 -0.10 10 11 12 A A A Frequencies -- 436.0789 455.7280 472.8266 Red. masses -- 5.2222 9.5946 2.3253 Frc consts -- 0.5851 1.1741 0.3063 IR Inten -- 2.5261 1.3763 7.4680 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.05 0.24 0.12 -0.04 -0.18 -0.08 -0.01 -0.05 2 6 -0.22 0.05 -0.24 0.12 0.04 -0.18 -0.08 0.01 -0.05 3 6 -0.05 -0.05 -0.09 0.07 0.34 0.00 -0.06 0.03 -0.01 4 6 0.09 -0.07 0.03 -0.08 0.04 0.04 -0.05 0.00 0.06 5 6 -0.09 -0.07 -0.03 -0.08 -0.04 0.04 -0.05 0.00 0.06 6 6 0.05 -0.05 0.09 0.07 -0.34 0.00 -0.06 -0.03 -0.01 7 1 0.19 0.19 0.32 0.04 0.18 -0.07 -0.15 0.01 -0.07 8 1 -0.19 0.19 -0.32 0.04 -0.18 -0.07 -0.15 -0.01 -0.07 9 1 0.18 -0.13 0.06 -0.11 -0.19 -0.20 0.02 -0.02 0.12 10 1 -0.18 -0.13 -0.06 -0.11 0.19 -0.20 0.02 0.02 0.12 11 8 -0.08 -0.07 0.12 0.00 0.38 0.10 0.06 0.02 -0.04 12 8 0.08 -0.07 -0.12 0.00 -0.38 0.10 0.06 -0.02 -0.04 13 6 0.00 0.06 0.00 -0.10 0.00 -0.03 0.15 0.00 0.13 14 1 0.00 0.07 0.00 -0.18 0.00 -0.02 0.58 0.00 0.11 15 1 0.00 0.05 0.00 -0.07 0.00 -0.11 0.02 0.00 0.60 16 6 0.01 0.06 0.01 -0.05 0.00 0.02 -0.07 -0.01 -0.05 17 1 0.09 0.05 0.04 -0.06 0.00 0.01 -0.08 0.00 -0.06 18 6 0.11 0.05 0.05 0.01 0.00 0.02 0.08 0.00 0.00 19 1 0.25 0.05 0.10 0.07 0.00 0.05 0.18 -0.01 0.05 20 6 -0.01 0.06 -0.01 -0.05 0.00 0.02 -0.07 0.01 -0.05 21 1 -0.09 0.05 -0.04 -0.06 0.00 0.01 -0.08 0.00 -0.06 22 6 -0.11 0.05 -0.05 0.01 0.00 0.02 0.08 0.00 0.00 23 1 -0.25 0.05 -0.10 0.07 0.00 0.05 0.18 0.01 0.05 13 14 15 A A A Frequencies -- 477.8558 569.7954 585.8130 Red. masses -- 5.1127 3.0216 2.2526 Frc consts -- 0.6879 0.5780 0.4555 IR Inten -- 0.5519 1.1605 0.3696 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.06 -0.08 0.04 0.06 0.02 -0.05 0.00 -0.04 2 6 -0.22 0.06 0.08 -0.04 0.06 -0.02 -0.05 0.00 -0.04 3 6 -0.15 -0.02 0.16 -0.04 0.00 -0.01 0.16 -0.04 0.14 4 6 -0.11 -0.05 0.18 0.00 -0.05 0.02 0.03 0.00 -0.01 5 6 0.11 -0.05 -0.18 0.00 -0.05 -0.02 0.03 0.00 -0.01 6 6 0.15 -0.02 -0.16 0.04 0.00 0.01 0.16 0.04 0.14 7 1 0.32 -0.12 -0.15 0.09 0.11 0.07 -0.19 -0.02 -0.11 8 1 -0.32 -0.12 0.15 -0.09 0.11 -0.07 -0.19 0.02 -0.11 9 1 -0.19 0.19 0.32 0.01 -0.06 0.02 -0.45 0.03 -0.42 10 1 0.19 0.19 -0.32 -0.01 -0.06 -0.02 -0.45 -0.03 -0.42 11 8 0.09 -0.03 -0.11 -0.02 -0.01 0.04 -0.04 0.00 -0.04 12 8 -0.09 -0.03 0.11 0.02 -0.01 -0.04 -0.04 0.00 -0.04 13 6 0.00 0.02 0.00 0.00 -0.03 0.00 -0.01 0.00 0.02 14 1 0.00 0.01 0.00 0.00 0.10 0.00 0.08 0.00 0.02 15 1 0.00 0.05 0.00 0.00 -0.27 0.00 -0.04 0.00 0.12 16 6 -0.03 0.01 0.00 0.13 0.02 0.05 -0.02 0.00 -0.01 17 1 0.02 0.02 0.03 0.11 0.02 0.05 -0.04 0.00 -0.02 18 6 0.02 0.00 0.02 -0.23 0.01 -0.07 0.01 0.00 0.00 19 1 0.05 -0.01 0.04 -0.54 0.00 -0.19 0.06 0.00 0.02 20 6 0.03 0.01 0.00 -0.13 0.02 -0.05 -0.02 0.00 -0.01 21 1 -0.02 0.02 -0.03 -0.11 0.02 -0.05 -0.04 0.00 -0.02 22 6 -0.02 0.00 -0.02 0.23 0.01 0.07 0.01 0.00 0.00 23 1 -0.05 -0.01 -0.04 0.54 0.00 0.19 0.06 0.00 0.02 16 17 18 A A A Frequencies -- 630.0223 761.8221 776.1388 Red. masses -- 5.8629 3.7694 3.6844 Frc consts -- 1.3711 1.2889 1.3077 IR Inten -- 0.6644 5.9523 0.2080 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.24 0.14 0.10 0.06 -0.16 -0.07 0.18 -0.06 2 6 -0.05 -0.24 -0.14 0.10 -0.06 -0.16 0.07 0.18 0.06 3 6 -0.03 -0.04 -0.07 -0.01 -0.05 -0.01 -0.04 -0.12 -0.05 4 6 0.07 0.29 0.01 -0.11 -0.02 0.14 0.01 0.13 0.04 5 6 -0.07 0.29 -0.01 -0.11 0.02 0.14 -0.01 0.13 -0.04 6 6 0.03 -0.04 0.07 -0.01 0.05 -0.01 0.04 -0.12 0.05 7 1 0.11 -0.21 0.18 -0.20 0.08 -0.28 -0.31 0.33 -0.06 8 1 -0.11 -0.21 -0.18 -0.20 -0.08 -0.28 0.31 0.33 0.06 9 1 0.09 0.38 0.11 -0.16 -0.07 0.06 -0.01 0.30 0.16 10 1 -0.09 0.38 -0.11 -0.16 0.07 0.06 0.01 0.30 -0.16 11 8 0.12 -0.06 -0.10 0.00 -0.07 -0.01 -0.03 -0.16 0.00 12 8 -0.12 -0.06 0.10 0.00 0.07 -0.01 0.03 -0.16 0.00 13 6 0.00 0.01 0.00 0.16 0.00 -0.11 0.00 0.02 0.00 14 1 0.00 0.10 0.00 -0.22 0.00 -0.10 0.00 -0.09 0.00 15 1 0.00 -0.14 0.00 0.24 0.00 -0.46 0.00 0.12 0.00 16 6 0.07 0.02 0.03 0.00 -0.12 0.01 -0.02 0.02 -0.04 17 1 -0.02 0.02 -0.01 0.09 -0.09 0.17 0.17 0.03 0.12 18 6 -0.05 0.03 0.00 -0.03 -0.03 0.11 0.01 -0.05 -0.05 19 1 -0.13 0.02 -0.03 -0.04 0.08 0.03 0.06 -0.03 -0.04 20 6 -0.07 0.02 -0.03 0.00 0.12 0.01 0.02 0.02 0.04 21 1 0.02 0.02 0.01 0.09 0.09 0.17 -0.17 0.03 -0.12 22 6 0.05 0.03 0.00 -0.03 0.03 0.11 -0.01 -0.05 0.05 23 1 0.13 0.02 0.03 -0.04 -0.08 0.03 -0.06 -0.03 0.04 19 20 21 A A A Frequencies -- 777.4048 792.6485 808.2608 Red. masses -- 1.9716 6.5844 1.5892 Frc consts -- 0.7020 2.4374 0.6117 IR Inten -- 14.3733 0.6098 25.4901 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.05 0.10 0.05 0.11 -0.05 0.00 0.05 2 6 0.07 -0.02 -0.05 -0.10 0.05 -0.11 -0.05 0.00 0.05 3 6 0.00 -0.03 0.00 0.32 -0.10 0.26 0.00 0.03 0.02 4 6 -0.05 -0.01 0.06 -0.11 0.07 -0.12 0.03 0.01 -0.08 5 6 -0.05 0.01 0.06 0.11 0.07 0.12 0.03 -0.01 -0.08 6 6 0.00 0.03 0.00 -0.32 -0.10 -0.26 0.00 -0.03 0.02 7 1 0.07 0.05 -0.03 0.12 0.06 0.13 -0.38 -0.08 -0.14 8 1 0.07 -0.05 -0.03 -0.12 0.06 -0.13 -0.38 0.08 -0.14 9 1 -0.03 -0.04 0.07 -0.26 0.13 -0.21 0.17 0.04 0.07 10 1 -0.03 0.04 0.07 0.26 0.13 0.21 0.17 -0.04 0.07 11 8 0.00 -0.03 0.00 -0.08 -0.04 -0.06 0.01 0.04 0.00 12 8 0.00 0.03 0.00 0.08 -0.04 0.06 0.01 -0.04 0.00 13 6 -0.15 0.00 0.07 0.00 -0.02 0.00 0.04 0.00 -0.04 14 1 0.06 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.04 15 1 -0.19 0.00 0.24 0.00 -0.02 0.00 0.05 0.00 -0.05 16 6 0.03 0.08 -0.01 0.00 0.01 0.01 0.02 -0.06 -0.01 17 1 0.45 0.04 0.10 0.27 0.00 0.11 0.30 -0.06 0.16 18 6 -0.04 0.00 -0.07 -0.03 0.02 0.01 -0.07 -0.02 0.03 19 1 0.40 -0.03 0.13 0.01 0.01 0.03 0.36 0.08 0.12 20 6 0.03 -0.08 -0.01 0.00 0.01 -0.01 0.02 0.06 -0.01 21 1 0.45 -0.04 0.10 -0.27 0.00 -0.11 0.30 0.06 0.16 22 6 -0.04 0.00 -0.07 0.03 0.02 -0.01 -0.07 0.02 0.03 23 1 0.40 0.03 0.13 -0.01 0.01 -0.03 0.36 -0.08 0.12 22 23 24 A A A Frequencies -- 808.5855 849.3939 855.7209 Red. masses -- 2.8388 1.4357 1.5630 Frc consts -- 1.0935 0.6103 0.6743 IR Inten -- 1.5146 7.2095 1.9776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.00 -0.02 -0.01 0.01 -0.02 0.02 0.03 2 6 0.04 0.06 0.00 -0.02 0.01 0.01 0.02 0.02 -0.03 3 6 0.00 -0.03 0.00 -0.05 0.01 -0.04 0.02 -0.01 0.02 4 6 -0.01 0.02 0.02 0.06 0.00 0.04 -0.03 0.00 0.01 5 6 0.01 0.02 -0.02 0.06 0.00 0.04 0.03 0.00 -0.01 6 6 0.00 -0.03 0.00 -0.05 -0.01 -0.04 -0.02 -0.01 -0.02 7 1 0.00 0.14 0.06 0.37 0.07 0.24 0.09 0.09 0.12 8 1 0.00 0.14 -0.06 0.37 -0.07 0.24 -0.09 0.09 -0.12 9 1 -0.03 0.08 0.04 -0.28 0.01 -0.26 -0.05 0.04 0.02 10 1 0.03 0.08 -0.04 -0.28 -0.01 -0.26 0.05 0.04 -0.02 11 8 -0.01 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.01 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 13 6 0.00 -0.12 0.00 0.04 0.00 -0.06 0.00 0.08 0.00 14 1 0.00 0.13 0.00 0.14 0.00 -0.07 0.00 0.08 0.00 15 1 0.00 -0.18 0.00 0.00 0.00 0.06 0.00 -0.13 0.00 16 6 -0.03 -0.09 0.11 -0.01 -0.07 0.00 0.07 0.01 -0.03 17 1 -0.40 -0.14 -0.32 -0.02 -0.05 0.05 -0.57 0.05 -0.21 18 6 -0.01 0.14 0.17 -0.05 0.00 0.00 0.08 -0.06 -0.06 19 1 -0.21 0.03 0.17 0.32 0.11 0.05 -0.13 0.00 -0.20 20 6 0.03 -0.09 -0.11 -0.01 0.07 0.00 -0.07 0.01 0.03 21 1 0.40 -0.14 0.32 -0.02 0.05 0.05 0.57 0.05 0.21 22 6 0.01 0.14 -0.17 -0.05 0.00 0.00 -0.08 -0.06 0.06 23 1 0.21 0.03 -0.17 0.32 -0.11 0.05 0.13 0.00 0.20 25 26 27 A A A Frequencies -- 885.0225 917.3022 931.1907 Red. masses -- 1.6846 1.7413 2.0610 Frc consts -- 0.7774 0.8633 1.0530 IR Inten -- 50.6587 3.7003 3.0086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.01 0.00 0.01 0.13 0.03 -0.08 2 6 0.00 0.02 -0.03 0.01 0.00 0.01 -0.13 0.03 0.08 3 6 0.09 -0.02 0.08 0.00 0.00 -0.01 0.01 0.00 0.00 4 6 -0.08 0.00 -0.04 0.00 0.00 0.01 0.09 0.03 -0.09 5 6 -0.08 0.00 -0.04 0.00 0.00 0.01 -0.09 0.03 0.09 6 6 0.09 0.02 0.08 0.00 0.00 -0.01 -0.01 0.00 0.00 7 1 0.32 0.09 0.18 -0.05 -0.04 -0.04 -0.20 -0.22 -0.38 8 1 0.32 -0.09 0.18 -0.05 0.04 -0.04 0.20 -0.22 0.38 9 1 0.32 -0.02 0.31 -0.02 0.00 -0.01 0.16 -0.12 -0.15 10 1 0.32 0.02 0.31 -0.02 0.00 -0.01 -0.16 -0.12 0.15 11 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 12 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 13 6 0.02 0.00 -0.05 0.14 0.00 0.02 0.00 -0.02 0.00 14 1 0.14 0.00 -0.06 -0.26 0.00 0.03 0.00 -0.07 0.00 15 1 -0.02 0.00 0.09 0.24 0.00 -0.38 0.00 -0.28 0.00 16 6 -0.01 -0.05 0.01 -0.03 0.13 0.03 0.01 0.04 -0.01 17 1 -0.23 -0.03 -0.04 -0.35 0.20 0.06 -0.13 0.06 -0.04 18 6 -0.03 0.01 -0.01 -0.04 0.00 -0.05 0.05 -0.01 0.03 19 1 0.21 0.10 0.01 0.32 -0.12 0.19 -0.29 -0.11 -0.03 20 6 -0.01 0.05 0.01 -0.03 -0.13 0.03 -0.01 0.04 0.01 21 1 -0.23 0.03 -0.04 -0.35 -0.20 0.06 0.13 0.06 0.04 22 6 -0.03 -0.01 -0.01 -0.04 0.00 -0.05 -0.05 -0.01 -0.03 23 1 0.21 -0.10 0.01 0.32 0.12 0.19 0.29 -0.11 0.03 28 29 30 A A A Frequencies -- 968.8324 980.3941 984.5653 Red. masses -- 1.3749 1.8589 1.6861 Frc consts -- 0.7604 1.0527 0.9630 IR Inten -- 13.2060 6.0751 1.2534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.03 0.01 -0.04 0.01 -0.01 0.01 2 6 0.03 -0.02 -0.03 -0.03 0.01 0.04 0.01 0.01 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 4 6 -0.03 -0.01 0.03 0.03 0.01 -0.04 0.00 0.00 0.01 5 6 0.03 -0.01 -0.03 -0.03 0.01 0.04 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.08 0.02 0.03 0.06 -0.04 -0.06 -0.04 -0.05 -0.05 8 1 0.08 0.02 -0.03 -0.06 -0.04 0.06 -0.04 0.05 -0.05 9 1 -0.05 0.03 0.05 0.07 -0.05 -0.06 -0.01 -0.01 -0.01 10 1 0.05 0.03 -0.05 -0.07 -0.05 0.06 -0.01 0.01 -0.01 11 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.15 0.00 -0.03 0.00 0.19 14 1 0.00 0.00 0.00 0.00 0.67 0.00 -0.44 0.00 0.22 15 1 0.00 0.14 0.00 0.00 0.41 0.00 0.08 0.00 -0.22 16 6 -0.03 0.00 -0.02 0.03 -0.14 0.01 0.04 -0.09 -0.03 17 1 0.28 -0.02 0.09 0.14 -0.19 -0.08 -0.10 -0.18 -0.46 18 6 0.10 0.01 0.03 0.01 0.02 -0.02 -0.02 0.03 -0.02 19 1 -0.58 -0.05 -0.19 0.02 0.20 -0.16 0.20 0.15 -0.03 20 6 0.03 0.00 0.02 -0.03 -0.14 -0.01 0.04 0.09 -0.03 21 1 -0.28 -0.02 -0.09 -0.14 -0.19 0.08 -0.10 0.18 -0.46 22 6 -0.10 0.01 -0.03 -0.01 0.02 0.02 -0.02 -0.03 -0.02 23 1 0.58 -0.05 0.19 -0.02 0.20 0.16 0.20 -0.15 -0.03 31 32 33 A A A Frequencies -- 1005.1697 1017.9259 1029.6375 Red. masses -- 1.4828 1.2997 1.2827 Frc consts -- 0.8827 0.7935 0.8012 IR Inten -- 14.0678 1.0572 0.9192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.02 -0.02 0.01 -0.07 0.00 0.00 0.01 2 6 -0.04 -0.02 -0.02 0.02 0.01 0.07 0.00 0.00 -0.01 3 6 -0.01 0.00 0.05 -0.02 -0.01 0.01 0.01 0.00 0.00 4 6 0.01 0.01 -0.03 0.03 0.02 -0.06 -0.09 -0.01 -0.06 5 6 0.01 -0.01 -0.03 -0.03 0.02 0.06 0.09 -0.01 0.06 6 6 -0.01 0.00 0.05 0.02 -0.01 -0.01 -0.01 0.00 0.00 7 1 0.21 0.25 0.23 0.58 0.09 0.23 -0.11 -0.02 -0.04 8 1 0.21 -0.25 0.23 -0.58 0.09 -0.23 0.11 -0.02 0.04 9 1 0.02 0.09 0.04 0.18 -0.06 0.01 0.49 0.00 0.48 10 1 0.02 -0.09 0.04 -0.18 -0.06 -0.01 -0.49 0.00 -0.48 11 8 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 12 8 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 13 6 0.07 0.00 0.09 0.00 -0.03 0.00 0.00 0.01 0.00 14 1 -0.33 0.00 0.11 0.00 -0.23 0.00 0.00 0.04 0.00 15 1 0.17 0.00 -0.31 0.00 0.12 0.00 0.00 -0.03 0.00 16 6 -0.07 0.00 -0.04 -0.02 0.01 0.01 0.00 0.00 0.00 17 1 0.38 -0.02 0.16 0.02 0.03 0.09 0.00 -0.01 -0.02 18 6 0.03 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 19 1 -0.10 -0.10 0.00 -0.09 0.01 -0.05 0.02 0.00 0.01 20 6 -0.07 0.00 -0.04 0.02 0.01 -0.01 0.00 0.00 0.00 21 1 0.38 0.02 0.16 -0.02 0.03 -0.09 0.00 -0.01 0.02 22 6 0.03 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.10 0.00 0.09 0.01 0.05 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1082.3464 1099.0053 1109.1344 Red. masses -- 1.5309 1.1950 1.1894 Frc consts -- 1.0567 0.8504 0.8621 IR Inten -- 22.9888 0.4688 19.1999 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.03 0.00 0.00 0.00 -0.03 -0.01 0.01 2 6 0.04 -0.06 -0.03 0.00 0.00 0.00 -0.03 0.01 0.01 3 6 -0.07 0.01 0.06 0.00 0.00 0.00 0.02 0.00 -0.01 4 6 0.04 0.03 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 5 6 0.04 -0.03 -0.04 0.00 0.00 0.00 -0.01 0.01 0.01 6 6 -0.07 -0.01 0.06 0.00 0.00 0.00 0.02 0.00 -0.01 7 1 -0.17 0.44 0.11 -0.06 -0.01 -0.03 0.10 -0.05 0.03 8 1 -0.17 -0.44 0.11 0.06 -0.01 0.03 0.10 0.05 0.03 9 1 -0.11 0.35 0.10 -0.01 0.00 0.01 0.05 -0.15 -0.05 10 1 -0.11 -0.35 0.10 0.01 0.00 -0.01 0.05 0.15 -0.05 11 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.00 -0.03 0.00 -0.02 0.00 0.01 0.00 -0.03 14 1 0.10 0.00 -0.04 0.00 0.00 0.00 0.05 0.00 -0.04 15 1 -0.05 0.00 0.09 0.00 -0.37 0.00 0.01 0.00 -0.01 16 6 0.05 0.03 0.00 -0.04 -0.04 0.05 0.02 0.01 -0.03 17 1 -0.12 0.00 -0.24 -0.15 0.08 0.49 0.11 -0.08 -0.34 18 6 -0.02 0.01 0.03 0.02 0.03 -0.03 -0.03 -0.03 0.05 19 1 0.02 -0.04 0.09 0.05 0.31 -0.24 -0.06 -0.44 0.35 20 6 0.05 -0.03 0.00 0.04 -0.04 -0.05 0.02 -0.01 -0.03 21 1 -0.12 0.00 -0.24 0.15 0.08 -0.49 0.11 0.08 -0.34 22 6 -0.02 -0.01 0.03 -0.02 0.03 0.03 -0.03 0.03 0.05 23 1 0.02 0.04 0.09 -0.05 0.31 0.24 -0.06 0.44 0.35 37 38 39 A A A Frequencies -- 1129.6454 1145.7211 1165.0066 Red. masses -- 2.3269 1.1513 1.1242 Frc consts -- 1.7495 0.8904 0.8990 IR Inten -- 4.0040 1.6971 13.9204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 0.00 0.02 0.01 -0.05 -0.02 2 6 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.01 0.05 -0.02 3 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 7 1 0.09 -0.04 0.03 -0.13 -0.04 -0.07 0.18 -0.36 -0.14 8 1 0.09 0.04 0.03 0.13 -0.04 0.07 0.18 0.36 -0.14 9 1 0.04 -0.10 -0.04 0.01 -0.01 -0.01 -0.18 0.47 0.21 10 1 0.04 0.10 -0.04 -0.01 -0.01 0.01 -0.18 -0.47 0.21 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.05 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 -0.01 14 1 0.07 0.00 -0.06 0.00 -0.47 0.00 0.00 0.00 -0.01 15 1 0.07 0.00 -0.10 0.00 0.78 0.00 0.02 0.00 -0.04 16 6 -0.02 0.13 -0.06 0.05 -0.01 0.05 -0.01 0.00 -0.01 17 1 0.27 0.05 -0.29 -0.17 0.03 0.09 0.07 -0.02 -0.04 18 6 -0.03 0.14 0.12 -0.01 0.00 0.00 0.00 0.01 0.01 19 1 -0.01 0.48 -0.11 -0.01 0.11 -0.08 -0.02 -0.05 0.05 20 6 -0.02 -0.13 -0.06 -0.05 -0.01 -0.05 -0.01 0.00 -0.01 21 1 0.27 -0.05 -0.29 0.17 0.03 -0.09 0.07 0.02 -0.04 22 6 -0.03 -0.14 0.12 0.01 0.00 0.00 0.00 -0.01 0.01 23 1 -0.01 -0.48 -0.11 0.01 0.11 0.08 -0.02 0.05 0.05 40 41 42 A A A Frequencies -- 1246.1230 1297.9141 1322.9626 Red. masses -- 1.9885 1.6910 1.5897 Frc consts -- 1.8193 1.6784 1.6393 IR Inten -- 0.0076 3.0851 1.5197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.12 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.29 0.37 0.17 -0.02 0.03 0.01 0.00 -0.03 -0.02 8 1 0.29 0.37 -0.17 0.02 0.03 -0.01 0.00 -0.03 0.02 9 1 0.18 -0.35 -0.21 0.01 -0.02 -0.01 0.00 0.00 0.00 10 1 -0.18 -0.35 0.21 -0.01 -0.02 0.01 0.00 0.00 0.00 11 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 14 1 0.00 0.07 0.00 0.00 -0.82 0.00 0.00 0.04 0.00 15 1 0.00 -0.05 0.00 0.00 -0.37 0.00 0.00 -0.03 0.00 16 6 -0.01 0.01 -0.01 0.01 -0.06 0.00 -0.06 0.08 0.10 17 1 0.01 0.01 0.01 0.11 -0.11 -0.12 0.18 -0.09 -0.44 18 6 0.00 0.00 -0.01 -0.02 -0.01 0.06 0.00 -0.07 -0.01 19 1 0.01 -0.02 0.01 0.01 0.15 -0.05 0.07 0.37 -0.32 20 6 0.01 0.01 0.01 -0.01 -0.06 0.00 0.06 0.08 -0.10 21 1 -0.01 0.01 -0.01 -0.11 -0.11 0.12 -0.18 -0.09 0.44 22 6 0.00 0.00 0.01 0.02 -0.01 -0.06 0.00 -0.07 0.01 23 1 -0.01 -0.02 -0.01 -0.01 0.15 0.05 -0.07 0.37 0.32 43 44 45 A A A Frequencies -- 1323.1236 1391.4267 1392.5056 Red. masses -- 2.8087 1.5610 3.2578 Frc consts -- 2.8970 1.7806 3.7219 IR Inten -- 159.2359 0.9479 22.6359 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.06 0.07 -0.07 -0.07 0.05 -0.10 0.00 2 6 0.06 0.02 -0.06 -0.07 -0.07 0.07 0.05 0.10 0.00 3 6 -0.17 0.01 0.19 0.01 -0.01 -0.01 -0.01 0.00 0.00 4 6 0.05 -0.01 -0.06 0.04 -0.05 -0.06 0.00 -0.01 0.00 5 6 0.05 0.01 -0.06 -0.04 -0.05 0.06 0.00 0.01 0.00 6 6 -0.17 -0.01 0.19 -0.01 -0.01 0.01 -0.01 0.00 0.00 7 1 0.21 -0.34 -0.20 -0.17 0.47 0.15 -0.24 0.16 0.05 8 1 0.21 0.34 -0.20 0.17 0.47 -0.15 -0.24 -0.16 0.05 9 1 0.19 -0.36 -0.23 -0.14 0.40 0.16 0.00 -0.02 -0.01 10 1 0.19 0.36 -0.23 0.14 0.40 -0.16 0.00 0.02 -0.01 11 8 0.02 -0.01 -0.03 0.00 0.04 0.00 -0.01 -0.02 0.00 12 8 0.02 0.01 -0.03 0.00 0.04 0.00 -0.01 0.02 0.00 13 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.08 0.00 -0.10 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 -0.11 15 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.02 0.00 0.07 16 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 -0.03 0.19 17 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.32 -0.25 -0.35 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.12 -0.12 19 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.11 0.03 20 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 0.03 0.19 21 1 -0.01 0.01 -0.01 0.01 0.00 0.01 0.32 0.25 -0.35 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.12 -0.12 23 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.11 0.03 46 47 48 A A A Frequencies -- 1409.7073 1464.4837 1497.1439 Red. masses -- 2.3983 3.1470 1.5027 Frc consts -- 2.8081 3.9766 1.9845 IR Inten -- 0.7329 13.2142 4.6914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.10 -0.05 0.24 0.01 0.01 -0.09 -0.01 2 6 0.08 0.06 -0.10 -0.05 -0.24 0.01 0.01 0.09 -0.01 3 6 -0.09 0.00 0.09 0.02 -0.01 -0.01 0.00 0.01 0.00 4 6 0.10 -0.07 -0.11 -0.01 0.03 0.00 0.00 -0.01 0.00 5 6 -0.10 -0.07 0.11 -0.01 -0.03 0.00 0.00 0.01 0.00 6 6 0.09 0.00 -0.09 0.02 0.01 -0.01 0.00 -0.01 0.00 7 1 0.06 -0.37 -0.10 0.20 -0.19 -0.16 -0.08 0.08 0.07 8 1 -0.06 -0.37 0.10 0.20 0.19 -0.16 -0.08 -0.08 0.07 9 1 -0.12 0.50 0.16 0.00 0.02 0.00 0.00 0.00 0.00 10 1 0.12 0.50 -0.16 0.00 -0.02 0.00 0.00 0.00 0.00 11 8 0.01 0.00 -0.01 0.01 0.04 0.00 0.00 -0.02 0.00 12 8 -0.01 0.00 0.01 0.01 -0.04 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.06 0.00 0.05 14 1 0.00 -0.01 0.00 0.20 0.00 -0.05 0.66 0.00 -0.01 15 1 0.00 -0.05 0.00 0.06 0.00 -0.14 0.15 0.00 -0.64 16 6 -0.01 0.00 -0.01 -0.04 0.03 0.13 -0.01 0.02 0.00 17 1 0.02 0.00 0.01 0.12 -0.12 -0.38 0.03 -0.01 -0.09 18 6 0.00 0.00 0.00 0.01 -0.12 -0.04 0.00 -0.10 0.02 19 1 0.00 -0.01 0.01 0.08 0.15 -0.25 0.04 0.08 -0.12 20 6 0.01 0.00 0.01 -0.04 -0.03 0.13 -0.01 -0.02 0.00 21 1 -0.02 0.00 -0.01 0.12 0.12 -0.38 0.03 0.01 -0.09 22 6 0.00 0.00 0.00 0.01 0.12 -0.04 0.00 0.10 0.02 23 1 0.00 -0.01 -0.01 0.08 -0.15 -0.25 0.04 -0.08 -0.12 49 50 51 A A A Frequencies -- 1509.0751 1509.5963 1670.3101 Red. masses -- 3.2082 2.0360 7.8221 Frc consts -- 4.3046 2.7337 12.8578 IR Inten -- 15.2190 0.7042 22.8149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.10 0.01 0.00 -0.03 0.00 2 6 0.01 0.00 0.00 -0.01 -0.10 0.01 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.09 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.53 0.05 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.53 0.05 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.09 0.00 7 1 0.04 0.00 0.02 0.04 -0.06 -0.07 -0.03 0.02 0.02 8 1 -0.04 0.00 -0.02 0.04 0.06 -0.07 -0.03 -0.02 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 -0.12 -0.33 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.12 -0.33 11 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.12 -0.02 12 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.12 -0.02 13 6 0.00 -0.04 0.00 -0.06 0.00 0.05 0.00 0.00 0.00 14 1 0.00 0.31 0.00 0.60 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.08 0.00 0.10 0.00 -0.52 0.01 0.00 -0.01 16 6 0.06 0.04 -0.18 0.00 -0.05 -0.01 0.00 0.00 0.00 17 1 -0.09 0.17 0.16 -0.06 0.00 0.19 0.01 0.00 0.00 18 6 -0.06 -0.09 0.22 0.01 0.17 -0.03 0.00 0.00 0.00 19 1 0.03 0.50 -0.17 -0.05 -0.17 0.22 0.00 0.00 0.00 20 6 -0.06 0.04 0.18 0.00 0.05 -0.01 0.00 0.00 0.00 21 1 0.09 0.17 -0.16 -0.06 0.00 0.19 0.01 0.00 0.00 22 6 0.06 -0.09 -0.22 0.01 -0.17 -0.03 0.00 0.00 0.00 23 1 -0.03 0.50 0.17 -0.05 0.17 0.22 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1748.6268 1750.6745 3018.9290 Red. masses -- 10.7583 9.9710 1.0716 Frc consts -- 19.3815 18.0053 5.7545 IR Inten -- 397.1854 82.1312 16.0065 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.01 -0.02 0.08 0.01 0.00 0.00 0.00 2 6 -0.01 -0.06 0.01 -0.02 -0.08 0.01 0.00 0.00 0.00 3 6 0.07 0.52 0.04 0.07 0.49 0.04 0.00 0.00 0.00 4 6 0.00 -0.05 0.00 0.01 -0.16 -0.02 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 0.16 -0.02 0.00 0.00 0.00 6 6 -0.07 0.52 -0.04 0.07 -0.49 0.04 0.00 0.00 0.00 7 1 -0.09 0.18 0.08 0.10 -0.18 -0.07 0.00 0.00 0.00 8 1 0.09 0.18 -0.08 0.10 0.18 -0.07 0.00 0.00 0.00 9 1 -0.08 0.18 0.10 -0.11 0.19 0.16 0.00 0.00 0.00 10 1 0.08 0.18 -0.10 -0.11 -0.19 0.16 0.00 0.00 0.00 11 8 -0.04 -0.33 -0.03 -0.04 -0.30 -0.03 0.00 0.00 0.00 12 8 0.04 -0.33 0.03 -0.04 0.30 -0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 -0.01 14 1 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.16 15 1 0.00 0.02 0.00 0.00 0.00 0.02 0.95 0.00 0.26 16 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 17 1 -0.03 0.00 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.03 0.00 0.01 0.03 0.01 0.00 0.00 0.01 0.01 22 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3140.6551 3189.0875 3189.9345 Red. masses -- 1.0910 1.0875 1.0869 Frc consts -- 6.3404 6.5168 6.5161 IR Inten -- 14.1151 3.7621 2.1659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.03 -0.05 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.03 0.05 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 0.03 -0.04 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.03 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.03 -0.24 -0.34 0.55 0.04 0.06 -0.10 8 1 0.01 -0.02 -0.03 0.24 -0.34 -0.55 -0.04 0.06 0.10 9 1 0.00 0.00 0.00 -0.08 -0.07 0.08 -0.40 -0.37 0.43 10 1 0.00 0.00 0.00 0.08 -0.07 -0.08 0.40 -0.37 -0.43 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.14 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3202.8759 3208.8204 3220.9533 Red. masses -- 1.0927 1.0979 1.0866 Frc consts -- 6.6044 6.6604 6.6419 IR Inten -- 7.0809 8.2289 0.0193 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.02 -0.03 -0.05 -0.01 0.01 0.01 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 0.01 0.01 -0.01 0.03 0.04 -0.04 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.03 -0.04 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.23 -0.34 0.54 0.06 0.08 -0.13 0.01 0.01 -0.02 8 1 -0.23 0.34 0.54 0.06 -0.08 -0.13 -0.01 0.01 0.02 9 1 -0.09 -0.09 0.10 -0.39 -0.36 0.43 0.00 0.00 0.00 10 1 -0.09 0.09 0.10 -0.39 0.36 0.43 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 17 1 0.01 0.04 -0.01 0.00 -0.01 0.00 0.06 0.39 -0.10 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.04 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.17 -0.33 -0.44 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 21 1 0.01 -0.04 -0.01 0.00 0.01 0.00 -0.06 0.39 0.10 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.04 23 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.17 -0.33 0.44 61 62 63 A A A Frequencies -- 3228.7817 3237.0321 3247.0072 Red. masses -- 1.0915 1.0954 1.1038 Frc consts -- 6.7040 6.7627 6.8564 IR Inten -- 3.7557 6.6468 3.2337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.01 8 1 0.01 -0.02 -0.03 -0.01 0.01 0.02 0.00 -0.01 -0.01 9 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.03 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.03 0.01 17 1 0.09 0.58 -0.14 0.08 0.55 -0.14 0.05 0.34 -0.09 18 6 -0.01 0.02 0.02 0.01 -0.02 -0.03 0.02 -0.03 -0.04 19 1 0.11 -0.21 -0.27 -0.12 0.23 0.31 -0.18 0.35 0.46 20 6 -0.01 0.05 0.01 0.01 -0.05 -0.01 0.00 0.03 0.01 21 1 0.09 -0.58 -0.14 -0.08 0.55 0.14 0.05 -0.34 -0.09 22 6 -0.01 -0.02 0.02 -0.01 -0.02 0.03 0.02 0.03 -0.04 23 1 0.11 0.21 -0.27 0.12 0.23 -0.31 -0.18 -0.35 0.46 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1727.280141824.843432710.03285 X 0.99941 0.00000 -0.03446 Y 0.00000 1.00000 0.00000 Z 0.03446 0.00000 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05014 0.04746 0.03196 Rotational constants (GHZ): 1.04485 0.98898 0.66595 1 imaginary frequencies ignored. Zero-point vibrational energy 475618.8 (Joules/Mol) 113.67562 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.23 145.43 182.67 191.01 266.78 (Kelvin) 392.85 409.36 580.04 627.42 655.69 680.29 687.53 819.81 842.85 906.46 1096.09 1116.69 1118.51 1140.44 1162.91 1163.37 1222.09 1231.19 1273.35 1319.79 1339.77 1393.93 1410.57 1416.57 1446.21 1464.57 1481.42 1557.25 1581.22 1595.80 1625.31 1648.44 1676.18 1792.89 1867.41 1903.45 1903.68 2001.95 2003.50 2028.25 2107.06 2154.05 2171.22 2171.97 2403.20 2515.88 2518.83 4343.56 4518.70 4588.38 4589.60 4608.22 4616.77 4634.23 4645.49 4657.36 4671.71 Zero-point correction= 0.181154 (Hartree/Particle) Thermal correction to Energy= 0.191373 Thermal correction to Enthalpy= 0.192317 Thermal correction to Gibbs Free Energy= 0.145293 Sum of electronic and zero-point Energies= -575.347994 Sum of electronic and thermal Energies= -575.337775 Sum of electronic and thermal Enthalpies= -575.336830 Sum of electronic and thermal Free Energies= -575.383855 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.088 40.753 98.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.525 Vibrational 118.311 34.791 27.076 Vibration 1 0.600 1.960 3.805 Vibration 2 0.604 1.948 3.433 Vibration 3 0.611 1.926 2.992 Vibration 4 0.613 1.921 2.906 Vibration 5 0.631 1.860 2.273 Vibration 6 0.676 1.723 1.577 Vibration 7 0.683 1.702 1.506 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.392 0.839 Vibration 10 0.814 1.348 0.779 Vibration 11 0.830 1.310 0.730 Vibration 12 0.834 1.299 0.716 Vibration 13 0.926 1.097 0.505 Vibration 14 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.147926D-66 -66.829955 -153.881658 Total V=0 0.312431D+17 16.494754 37.980574 Vib (Bot) 0.156633D-80 -80.805117 -186.060657 Vib (Bot) 1 0.246306D+01 0.391475 0.901404 Vib (Bot) 2 0.202994D+01 0.307484 0.708008 Vib (Bot) 3 0.160689D+01 0.205985 0.474299 Vib (Bot) 4 0.153450D+01 0.185967 0.428204 Vib (Bot) 5 0.108117D+01 0.033894 0.078043 Vib (Bot) 6 0.706690D+00 -0.150771 -0.347163 Vib (Bot) 7 0.674113D+00 -0.171267 -0.394358 Vib (Bot) 8 0.441092D+00 -0.355471 -0.818502 Vib (Bot) 9 0.397656D+00 -0.400492 -0.922168 Vib (Bot) 10 0.374538D+00 -0.426504 -0.982061 Vib (Bot) 11 0.355885D+00 -0.448690 -1.033147 Vib (Bot) 12 0.350637D+00 -0.455142 -1.048004 Vib (Bot) 13 0.270161D+00 -0.568377 -1.308737 Vib (Bot) 14 0.258605D+00 -0.587363 -1.352454 Vib (V=0) 0.330820D+03 2.519592 5.801574 Vib (V=0) 1 0.301330D+01 0.479042 1.103034 Vib (V=0) 2 0.259062D+01 0.413403 0.951896 Vib (V=0) 3 0.218288D+01 0.339030 0.780645 Vib (V=0) 4 0.211390D+01 0.325085 0.748537 Vib (V=0) 5 0.169119D+01 0.228192 0.525431 Vib (V=0) 6 0.136569D+01 0.135351 0.311656 Vib (V=0) 7 0.133930D+01 0.126879 0.292149 Vib (V=0) 8 0.116675D+01 0.066980 0.154226 Vib (V=0) 9 0.113885D+01 0.056467 0.130020 Vib (V=0) 10 0.112472D+01 0.051046 0.117537 Vib (V=0) 11 0.111372D+01 0.046777 0.107707 Vib (V=0) 12 0.111069D+01 0.045594 0.104984 Vib (V=0) 13 0.106832D+01 0.028701 0.066087 Vib (V=0) 14 0.106292D+01 0.026500 0.061018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.104623D+07 6.019628 13.860705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005195 0.000010872 0.000009463 2 6 0.000005284 -0.000010847 0.000009505 3 6 -0.000000255 0.000001611 0.000002532 4 6 0.000002733 -0.000002390 0.000002156 5 6 0.000002729 0.000002385 0.000002159 6 6 -0.000000153 -0.000001590 0.000002531 7 1 -0.000001045 -0.000000354 0.000000250 8 1 -0.000001120 0.000000375 0.000000181 9 1 0.000000115 0.000000463 0.000001149 10 1 0.000000108 -0.000000468 0.000001144 11 8 -0.000001148 -0.000000121 0.000001303 12 8 -0.000001156 0.000000101 0.000001306 13 6 0.000002980 0.000000023 0.000001131 14 1 -0.000000901 -0.000000007 -0.000001006 15 1 -0.000000379 0.000000004 -0.000000471 16 6 0.000001077 -0.000005993 -0.000014949 17 1 0.000000221 0.000000907 0.000003835 18 6 -0.000006754 -0.000004471 -0.000005733 19 1 -0.000001117 0.000000098 0.000000140 20 6 0.000001066 0.000005870 -0.000015085 21 1 0.000000269 -0.000000900 0.000003889 22 6 -0.000006647 0.000004522 -0.000005570 23 1 -0.000001103 -0.000000092 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015085 RMS 0.000004341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013226 RMS 0.000003022 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02348 0.00351 0.00502 0.00605 0.00847 Eigenvalues --- 0.01246 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01986 0.02146 0.02218 0.02538 0.02601 Eigenvalues --- 0.03066 0.03430 0.03573 0.03624 0.03884 Eigenvalues --- 0.04251 0.04284 0.04944 0.05151 0.05420 Eigenvalues --- 0.06068 0.07194 0.07527 0.07939 0.08931 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13571 Eigenvalues --- 0.15563 0.15939 0.17624 0.20708 0.21717 Eigenvalues --- 0.22922 0.25020 0.25723 0.28518 0.30681 Eigenvalues --- 0.31427 0.31663 0.32534 0.33877 0.34929 Eigenvalues --- 0.35999 0.36055 0.36200 0.36213 0.36761 Eigenvalues --- 0.36765 0.36817 0.37099 0.39334 0.43233 Eigenvalues --- 0.55729 0.81313 0.81378 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D69 1 -0.57024 -0.57024 -0.14771 0.14771 -0.14535 D60 D28 D13 R1 D66 1 0.14535 0.11654 -0.11654 0.10920 -0.10844 Angle between quadratic step and forces= 69.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012422 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66466 0.00001 0.00000 -0.00003 -0.00003 2.66464 R2 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R3 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R4 4.16607 -0.00001 0.00000 0.00021 0.00021 4.16628 R5 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R6 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R7 4.16606 -0.00001 0.00000 0.00022 0.00022 4.16628 R8 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R9 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R10 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R11 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R12 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R13 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R14 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R15 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R16 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R17 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R18 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R19 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R20 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R22 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R23 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R24 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R25 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 A1 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A2 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A3 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A4 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A5 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A6 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A7 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A8 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A9 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A10 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A11 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A12 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A13 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A14 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A15 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A16 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A17 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A18 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A19 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A20 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A21 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A22 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A23 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A24 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A25 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A26 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A27 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A28 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A29 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A30 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A31 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A32 1.77786 0.00000 0.00000 0.00003 0.00003 1.77789 A33 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A34 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A35 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A36 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A37 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A38 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A39 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A40 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A41 1.77785 0.00000 0.00000 0.00003 0.00003 1.77789 A42 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A43 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A44 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A45 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A46 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A47 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A48 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.66305 0.00000 0.00000 0.00013 0.00013 2.66317 D3 -1.89551 0.00000 0.00000 0.00009 0.00009 -1.89542 D4 -2.66305 0.00000 0.00000 -0.00013 -0.00013 -2.66317 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.72463 0.00000 0.00000 -0.00003 -0.00003 1.72460 D7 1.89551 0.00000 0.00000 -0.00009 -0.00009 1.89542 D8 -1.72463 0.00000 0.00000 0.00003 0.00003 -1.72460 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.17608 0.00000 0.00000 0.00000 0.00000 0.17608 D11 -2.95818 0.00000 0.00000 0.00001 0.00001 -2.95818 D12 2.86523 0.00000 0.00000 0.00012 0.00012 2.86535 D13 -0.26903 0.00000 0.00000 0.00012 0.00012 -0.26890 D14 -1.74095 0.00000 0.00000 0.00006 0.00006 -1.74089 D15 1.40797 0.00000 0.00000 0.00006 0.00006 1.40804 D16 0.68135 0.00000 0.00000 -0.00002 -0.00002 0.68134 D17 2.85193 0.00000 0.00000 0.00003 0.00003 2.85196 D18 -1.18011 0.00000 0.00000 -0.00006 -0.00006 -1.18017 D19 2.85071 0.00000 0.00000 -0.00004 -0.00004 2.85067 D20 -1.26190 0.00000 0.00000 0.00001 0.00001 -1.26189 D21 0.98924 0.00000 0.00000 -0.00008 -0.00008 0.98916 D22 -1.43058 0.00000 0.00000 -0.00003 -0.00003 -1.43061 D23 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D24 2.99113 0.00000 0.00000 -0.00007 -0.00007 2.99107 D25 -0.17608 0.00000 0.00000 0.00000 0.00000 -0.17608 D26 2.95818 0.00000 0.00000 -0.00001 -0.00001 2.95818 D27 -2.86523 0.00000 0.00000 -0.00012 -0.00012 -2.86535 D28 0.26903 0.00000 0.00000 -0.00012 -0.00012 0.26890 D29 1.74095 0.00000 0.00000 -0.00006 -0.00006 1.74089 D30 -1.40797 0.00000 0.00000 -0.00006 -0.00006 -1.40804 D31 -0.68135 0.00000 0.00000 0.00002 0.00002 -0.68134 D32 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85196 D33 1.18011 0.00000 0.00000 0.00005 0.00005 1.18017 D34 -2.85071 0.00000 0.00000 0.00004 0.00004 -2.85067 D35 1.26190 0.00000 0.00000 -0.00001 -0.00001 1.26189 D36 -0.98924 0.00000 0.00000 0.00008 0.00008 -0.98916 D37 1.43058 0.00000 0.00000 0.00003 0.00003 1.43061 D38 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D39 -2.99113 0.00000 0.00000 0.00006 0.00006 -2.99107 D40 0.17851 0.00000 0.00000 0.00000 0.00000 0.17851 D41 -3.01760 0.00000 0.00000 -0.00002 -0.00002 -3.01762 D42 -2.95591 0.00000 0.00000 0.00001 0.00001 -2.95590 D43 0.13117 0.00000 0.00000 -0.00002 -0.00002 0.13115 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.08347 0.00000 0.00000 -0.00002 -0.00002 3.08344 D46 -3.08347 0.00000 0.00000 0.00002 0.00002 -3.08344 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.17851 0.00000 0.00000 0.00000 0.00000 -0.17851 D49 2.95591 0.00000 0.00000 0.00000 0.00000 2.95590 D50 3.01760 0.00000 0.00000 0.00002 0.00002 3.01762 D51 -0.13117 0.00000 0.00000 0.00002 0.00002 -0.13115 D52 0.92103 0.00001 0.00000 0.00005 0.00005 0.92108 D53 -0.88921 0.00000 0.00000 -0.00002 -0.00002 -0.88923 D54 2.70117 0.00000 0.00000 -0.00012 -0.00012 2.70105 D55 3.04173 0.00001 0.00000 0.00004 0.00004 3.04178 D56 1.23149 0.00000 0.00000 -0.00003 -0.00003 1.23147 D57 -1.46131 0.00000 0.00000 -0.00013 -0.00013 -1.46144 D58 -1.26847 0.00001 0.00000 0.00003 0.00003 -1.26844 D59 -3.07871 0.00000 0.00000 -0.00004 -0.00004 -3.07874 D60 0.51168 0.00000 0.00000 -0.00014 -0.00014 0.51153 D61 -0.92102 -0.00001 0.00000 -0.00005 -0.00005 -0.92108 D62 0.88921 0.00000 0.00000 0.00002 0.00002 0.88923 D63 -2.70117 0.00000 0.00000 0.00012 0.00012 -2.70105 D64 -3.04173 -0.00001 0.00000 -0.00004 -0.00004 -3.04178 D65 -1.23149 0.00000 0.00000 0.00003 0.00003 -1.23147 D66 1.46131 0.00000 0.00000 0.00013 0.00013 1.46144 D67 1.26847 -0.00001 0.00000 -0.00003 -0.00003 1.26844 D68 3.07871 0.00000 0.00000 0.00004 0.00004 3.07874 D69 -0.51168 0.00000 0.00000 0.00014 0.00014 -0.51153 D70 -1.73696 0.00000 0.00000 0.00010 0.00010 -1.73686 D71 1.27541 0.00001 0.00000 0.00008 0.00008 1.27550 D72 2.93001 0.00000 0.00000 0.00011 0.00011 2.93013 D73 -0.34080 0.00000 0.00000 0.00009 0.00009 -0.34071 D74 0.23934 0.00000 0.00000 -0.00001 -0.00001 0.23933 D75 -3.03147 0.00000 0.00000 -0.00003 -0.00003 -3.03150 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.01186 0.00000 0.00000 0.00002 0.00002 -3.01184 D78 3.01186 0.00000 0.00000 -0.00002 -0.00002 3.01184 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.27541 -0.00001 0.00000 -0.00008 -0.00008 -1.27550 D81 1.73696 0.00000 0.00000 -0.00010 -0.00010 1.73686 D82 0.34080 0.00000 0.00000 -0.00009 -0.00009 0.34071 D83 -2.93001 0.00000 0.00000 -0.00011 -0.00011 -2.93013 D84 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D85 -0.23934 0.00000 0.00000 0.00001 0.00001 -0.23933 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-4.988789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4803 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0862 -DE/DX = 0.0 ! ! R4 R(1,16) 2.2046 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4803 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0862 -DE/DX = 0.0 ! ! R7 R(2,20) 2.2046 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4885 -DE/DX = 0.0 ! ! R9 R(3,11) 1.2273 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3449 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0873 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4885 -DE/DX = 0.0 ! ! R13 R(5,10) 1.0873 -DE/DX = 0.0 ! ! R14 R(6,12) 1.2273 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0914 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1026 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5122 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5122 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0847 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4056 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0844 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3993 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0847 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4056 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7027 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8868 -DE/DX = 0.0 ! ! A3 A(2,1,16) 101.7609 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.0366 -DE/DX = 0.0 ! ! A5 A(6,1,16) 99.4674 -DE/DX = 0.0 ! ! A6 A(7,1,16) 91.633 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7027 -DE/DX = 0.0 ! ! A8 A(1,2,8) 119.8868 -DE/DX = 0.0 ! ! A9 A(1,2,20) 101.761 -DE/DX = 0.0 ! ! A10 A(3,2,8) 114.0366 -DE/DX = 0.0 ! ! A11 A(3,2,20) 99.4673 -DE/DX = 0.0 ! ! A12 A(8,2,20) 91.6329 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.5079 -DE/DX = 0.0 ! ! A14 A(2,3,11) 122.7772 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.7135 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.9823 -DE/DX = 0.0 ! ! A17 A(3,4,9) 115.6616 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.2792 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.9823 -DE/DX = 0.0 ! ! A20 A(4,5,10) 122.2792 -DE/DX = 0.0 ! ! A21 A(6,5,10) 115.6616 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.5079 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.7772 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.7135 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.8709 -DE/DX = 0.0 ! ! A26 A(14,13,16) 116.138 -DE/DX = 0.0 ! ! A27 A(14,13,20) 116.138 -DE/DX = 0.0 ! ! A28 A(15,13,16) 108.3244 -DE/DX = 0.0 ! ! A29 A(15,13,20) 108.3244 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.5309 -DE/DX = 0.0 ! ! A31 A(1,16,13) 89.1343 -DE/DX = 0.0 ! ! A32 A(1,16,17) 101.8636 -DE/DX = 0.0 ! ! A33 A(1,16,18) 101.7446 -DE/DX = 0.0 ! ! A34 A(13,16,17) 123.7413 -DE/DX = 0.0 ! ! A35 A(13,16,18) 106.4775 -DE/DX = 0.0 ! ! A36 A(17,16,18) 124.1176 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.1738 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.8766 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4945 -DE/DX = 0.0 ! ! A40 A(2,20,13) 89.1344 -DE/DX = 0.0 ! ! A41 A(2,20,21) 101.8635 -DE/DX = 0.0 ! ! A42 A(2,20,22) 101.7447 -DE/DX = 0.0 ! ! A43 A(13,20,21) 123.7412 -DE/DX = 0.0 ! ! A44 A(13,20,22) 106.4775 -DE/DX = 0.0 ! ! A45 A(21,20,22) 124.1176 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.8766 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4945 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.1738 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 152.5813 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -108.6046 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -152.5813 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,20) 98.8141 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 108.6046 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -98.8141 -DE/DX = 0.0 ! ! D9 D(16,1,2,20) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 10.0884 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -169.4915 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 164.1657 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -15.4142 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -99.7491 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 80.671 -DE/DX = 0.0 ! ! D16 D(2,1,16,13) 39.0388 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 163.4034 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) -67.6155 -DE/DX = 0.0 ! ! D19 D(6,1,16,13) 163.3336 -DE/DX = 0.0 ! ! D20 D(6,1,16,17) -72.3018 -DE/DX = 0.0 ! ! D21 D(6,1,16,18) 56.6794 -DE/DX = 0.0 ! ! D22 D(7,1,16,13) -81.9664 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) 42.3982 -DE/DX = 0.0 ! ! D24 D(7,1,16,18) 171.3794 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -10.0884 -DE/DX = 0.0 ! ! D26 D(1,2,3,11) 169.4915 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -164.1657 -DE/DX = 0.0 ! ! D28 D(8,2,3,11) 15.4142 -DE/DX = 0.0 ! ! D29 D(20,2,3,4) 99.7492 -DE/DX = 0.0 ! ! D30 D(20,2,3,11) -80.6709 -DE/DX = 0.0 ! ! D31 D(1,2,20,13) -39.0388 -DE/DX = 0.0 ! ! D32 D(1,2,20,21) -163.4034 -DE/DX = 0.0 ! ! D33 D(1,2,20,22) 67.6155 -DE/DX = 0.0 ! ! D34 D(3,2,20,13) -163.3336 -DE/DX = 0.0 ! ! D35 D(3,2,20,21) 72.3018 -DE/DX = 0.0 ! ! D36 D(3,2,20,22) -56.6794 -DE/DX = 0.0 ! ! D37 D(8,2,20,13) 81.9664 -DE/DX = 0.0 ! ! D38 D(8,2,20,21) -42.3982 -DE/DX = 0.0 ! ! D39 D(8,2,20,22) -171.3794 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) 10.228 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) -172.8956 -DE/DX = 0.0 ! ! D42 D(11,3,4,5) -169.3611 -DE/DX = 0.0 ! ! D43 D(11,3,4,9) 7.5153 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D45 D(3,4,5,10) 176.6696 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) -176.6696 -DE/DX = 0.0 ! ! D47 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -10.228 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) 169.3611 -DE/DX = 0.0 ! ! D50 D(10,5,6,1) 172.8955 -DE/DX = 0.0 ! ! D51 D(10,5,6,12) -7.5153 -DE/DX = 0.0 ! ! D52 D(14,13,16,1) 52.7709 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -50.9482 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 154.7656 -DE/DX = 0.0 ! ! D55 D(15,13,16,1) 174.2784 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 70.5593 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -83.7268 -DE/DX = 0.0 ! ! D58 D(20,13,16,1) -72.6779 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) -176.397 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 29.3168 -DE/DX = 0.0 ! ! D61 D(14,13,20,2) -52.7708 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 50.9482 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -154.7656 -DE/DX = 0.0 ! ! D64 D(15,13,20,2) -174.2783 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -70.5593 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 83.7269 -DE/DX = 0.0 ! ! D67 D(16,13,20,2) 72.678 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) 176.397 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -29.3168 -DE/DX = 0.0 ! ! D70 D(1,16,18,19) -99.5206 -DE/DX = 0.0 ! ! D71 D(1,16,18,22) 73.0757 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 167.8772 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -19.5265 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 13.7133 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -173.6904 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.0 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -172.5666 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 172.5667 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D80 D(2,20,22,18) -73.0758 -DE/DX = 0.0 ! ! D81 D(2,20,22,23) 99.5204 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 19.5265 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -167.8773 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 173.6904 -DE/DX = 0.0 ! ! 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OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 16 minutes 55.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 16:51:17 2016.