Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1312. 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 12-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_products_B 3LYP_opt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------------------- Optimisation exo product using higher 6-31g(d) b3lyp calculation level ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.79321 1.30237 -0.03027 C -2.0214 0.67053 -0.65943 C -2.02113 -0.67155 -0.65888 C -0.79288 -1.30243 -0.02879 C 0.41769 -0.77916 -0.85022 C 0.4176 0.77832 -0.85102 H 0.45595 1.22995 -1.86072 H -0.81842 -2.40926 -0.03919 H 0.45559 -1.2319 -1.85956 H -0.81883 2.40911 -0.04176 C -0.69374 -0.7713 1.42474 H -1.54059 -1.15807 2.01737 C -0.69363 0.77288 1.42385 H 0.22481 -1.16572 1.89507 H -1.54018 1.16038 2.01636 H 0.22519 1.16785 1.89327 H -2.80188 1.30756 -1.04346 H -2.8013 -1.30924 -1.04255 C 2.29489 0.00018 0.33625 O 1.67558 -1.15778 -0.25108 O 1.67507 1.15774 -0.25143 H 3.34987 0.00033 0.02668 H 2.11949 0.00037 1.42122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 estimate D2E/DX2 ! ! R2 R(1,6) 1.5538 estimate D2E/DX2 ! ! R3 R(1,10) 1.1071 estimate D2E/DX2 ! ! R4 R(1,13) 1.5507 estimate D2E/DX2 ! ! R5 R(2,3) 1.3421 estimate D2E/DX2 ! ! R6 R(2,17) 1.0782 estimate D2E/DX2 ! ! R7 R(3,4) 1.5178 estimate D2E/DX2 ! ! R8 R(3,18) 1.0782 estimate D2E/DX2 ! ! R9 R(4,5) 1.5537 estimate D2E/DX2 ! ! R10 R(4,8) 1.1072 estimate D2E/DX2 ! ! R11 R(4,11) 1.5507 estimate D2E/DX2 ! ! R12 R(5,6) 1.5575 estimate D2E/DX2 ! ! R13 R(5,9) 1.1069 estimate D2E/DX2 ! ! R14 R(5,20) 1.4438 estimate D2E/DX2 ! ! R15 R(6,7) 1.1068 estimate D2E/DX2 ! ! R16 R(6,21) 1.4438 estimate D2E/DX2 ! ! R17 R(11,12) 1.1036 estimate D2E/DX2 ! ! R18 R(11,13) 1.5442 estimate D2E/DX2 ! ! R19 R(11,14) 1.1048 estimate D2E/DX2 ! ! R20 R(13,15) 1.1036 estimate D2E/DX2 ! ! R21 R(13,16) 1.1048 estimate D2E/DX2 ! ! R22 R(19,20) 1.4385 estimate D2E/DX2 ! ! R23 R(19,21) 1.4386 estimate D2E/DX2 ! ! R24 R(19,22) 1.0995 estimate D2E/DX2 ! ! R25 R(19,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,6) 105.737 estimate D2E/DX2 ! ! A2 A(2,1,10) 113.1497 estimate D2E/DX2 ! ! A3 A(2,1,13) 107.3696 estimate D2E/DX2 ! ! A4 A(6,1,10) 110.4695 estimate D2E/DX2 ! ! A5 A(6,1,13) 109.2758 estimate D2E/DX2 ! ! A6 A(10,1,13) 110.6438 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.5805 estimate D2E/DX2 ! ! A8 A(1,2,17) 119.1752 estimate D2E/DX2 ! ! A9 A(3,2,17) 126.2377 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.582 estimate D2E/DX2 ! ! A11 A(2,3,18) 126.2387 estimate D2E/DX2 ! ! A12 A(4,3,18) 119.1727 estimate D2E/DX2 ! ! A13 A(3,4,5) 105.7268 estimate D2E/DX2 ! ! A14 A(3,4,8) 113.1392 estimate D2E/DX2 ! ! A15 A(3,4,11) 107.3673 estimate D2E/DX2 ! ! A16 A(5,4,8) 110.4682 estimate D2E/DX2 ! ! A17 A(5,4,11) 109.2924 estimate D2E/DX2 ! ! A18 A(8,4,11) 110.6518 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.6947 estimate D2E/DX2 ! ! A20 A(4,5,9) 111.7788 estimate D2E/DX2 ! ! A21 A(4,5,20) 111.7838 estimate D2E/DX2 ! ! A22 A(6,5,9) 114.1144 estimate D2E/DX2 ! ! A23 A(6,5,20) 105.2183 estimate D2E/DX2 ! ! A24 A(9,5,20) 103.964 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.6967 estimate D2E/DX2 ! ! A26 A(1,6,7) 111.7937 estimate D2E/DX2 ! ! A27 A(1,6,21) 111.7579 estimate D2E/DX2 ! ! A28 A(5,6,7) 114.1121 estimate D2E/DX2 ! ! A29 A(5,6,21) 105.2196 estimate D2E/DX2 ! ! A30 A(7,6,21) 103.9718 estimate D2E/DX2 ! ! A31 A(4,11,12) 109.5266 estimate D2E/DX2 ! ! A32 A(4,11,13) 109.9974 estimate D2E/DX2 ! ! A33 A(4,11,14) 109.2642 estimate D2E/DX2 ! ! A34 A(12,11,13) 110.5378 estimate D2E/DX2 ! ! A35 A(12,11,14) 106.5149 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.9286 estimate D2E/DX2 ! ! A37 A(1,13,11) 109.9977 estimate D2E/DX2 ! ! A38 A(1,13,15) 109.5303 estimate D2E/DX2 ! ! A39 A(1,13,16) 109.2541 estimate D2E/DX2 ! ! A40 A(11,13,15) 110.5342 estimate D2E/DX2 ! ! A41 A(11,13,16) 110.9355 estimate D2E/DX2 ! ! A42 A(15,13,16) 106.5176 estimate D2E/DX2 ! ! A43 A(20,19,21) 107.1837 estimate D2E/DX2 ! ! A44 A(20,19,22) 107.3529 estimate D2E/DX2 ! ! A45 A(20,19,23) 109.5414 estimate D2E/DX2 ! ! A46 A(21,19,22) 107.355 estimate D2E/DX2 ! ! A47 A(21,19,23) 109.5346 estimate D2E/DX2 ! ! A48 A(22,19,23) 115.5365 estimate D2E/DX2 ! ! A49 A(5,20,19) 109.4761 estimate D2E/DX2 ! ! A50 A(6,21,19) 109.4775 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.0598 estimate D2E/DX2 ! ! D2 D(6,1,2,17) -121.8124 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -179.9009 estimate D2E/DX2 ! ! D4 D(10,1,2,17) -0.7731 estimate D2E/DX2 ! ! D5 D(13,1,2,3) -57.5236 estimate D2E/DX2 ! ! D6 D(13,1,2,17) 121.6042 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -55.9453 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 71.6768 estimate D2E/DX2 ! ! D9 D(2,1,6,21) -172.2473 estimate D2E/DX2 ! ! D10 D(10,1,6,5) -178.7078 estimate D2E/DX2 ! ! D11 D(10,1,6,7) -51.0856 estimate D2E/DX2 ! ! D12 D(10,1,6,21) 64.9903 estimate D2E/DX2 ! ! D13 D(13,1,6,5) 59.34 estimate D2E/DX2 ! ! D14 D(13,1,6,7) -173.0378 estimate D2E/DX2 ! ! D15 D(13,1,6,21) -56.9619 estimate D2E/DX2 ! ! D16 D(2,1,13,11) 54.7032 estimate D2E/DX2 ! ! D17 D(2,1,13,15) -66.9752 estimate D2E/DX2 ! ! D18 D(2,1,13,16) 176.7012 estimate D2E/DX2 ! ! D19 D(6,1,13,11) -59.53 estimate D2E/DX2 ! ! D20 D(6,1,13,15) 178.7917 estimate D2E/DX2 ! ! D21 D(6,1,13,16) 62.468 estimate D2E/DX2 ! ! D22 D(10,1,13,11) 178.6228 estimate D2E/DX2 ! ! D23 D(10,1,13,15) 56.9445 estimate D2E/DX2 ! ! D24 D(10,1,13,16) -59.3791 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0189 estimate D2E/DX2 ! ! D26 D(1,2,3,18) 179.0673 estimate D2E/DX2 ! ! D27 D(17,2,3,4) -179.0369 estimate D2E/DX2 ! ! D28 D(17,2,3,18) 0.0115 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -59.0934 estimate D2E/DX2 ! ! D30 D(2,3,4,8) 179.882 estimate D2E/DX2 ! ! D31 D(2,3,4,11) 57.503 estimate D2E/DX2 ! ! D32 D(18,3,4,5) 121.7855 estimate D2E/DX2 ! ! D33 D(18,3,4,8) 0.761 estimate D2E/DX2 ! ! D34 D(18,3,4,11) -121.618 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 55.9621 estimate D2E/DX2 ! ! D36 D(3,4,5,9) -71.6501 estimate D2E/DX2 ! ! D37 D(3,4,5,20) 172.2767 estimate D2E/DX2 ! ! D38 D(8,4,5,6) 178.7047 estimate D2E/DX2 ! ! D39 D(8,4,5,9) 51.0924 estimate D2E/DX2 ! ! D40 D(8,4,5,20) -64.9807 estimate D2E/DX2 ! ! D41 D(11,4,5,6) -59.3231 estimate D2E/DX2 ! ! D42 D(11,4,5,9) 173.0646 estimate D2E/DX2 ! ! D43 D(11,4,5,20) 56.9915 estimate D2E/DX2 ! ! D44 D(3,4,11,12) 66.9539 estimate D2E/DX2 ! ! D45 D(3,4,11,13) -54.7264 estimate D2E/DX2 ! ! D46 D(3,4,11,14) -176.7222 estimate D2E/DX2 ! ! D47 D(5,4,11,12) -178.8179 estimate D2E/DX2 ! ! D48 D(5,4,11,13) 59.5019 estimate D2E/DX2 ! ! D49 D(5,4,11,14) -62.4939 estimate D2E/DX2 ! ! D50 D(8,4,11,12) -56.9563 estimate D2E/DX2 ! ! D51 D(8,4,11,13) -178.6365 estimate D2E/DX2 ! ! D52 D(8,4,11,14) 59.3677 estimate D2E/DX2 ! ! D53 D(4,5,6,1) -0.0088 estimate D2E/DX2 ! ! D54 D(4,5,6,7) -126.3264 estimate D2E/DX2 ! ! D55 D(4,5,6,21) 120.351 estimate D2E/DX2 ! ! D56 D(9,5,6,1) 126.289 estimate D2E/DX2 ! ! D57 D(9,5,6,7) -0.0287 estimate D2E/DX2 ! ! D58 D(9,5,6,21) -113.3513 estimate D2E/DX2 ! ! D59 D(20,5,6,1) -120.3974 estimate D2E/DX2 ! ! D60 D(20,5,6,7) 113.285 estimate D2E/DX2 ! ! D61 D(20,5,6,21) -0.0376 estimate D2E/DX2 ! ! D62 D(4,5,20,19) -107.7534 estimate D2E/DX2 ! ! D63 D(6,5,20,19) 11.248 estimate D2E/DX2 ! ! D64 D(9,5,20,19) 131.5095 estimate D2E/DX2 ! ! D65 D(1,6,21,19) 107.8054 estimate D2E/DX2 ! ! D66 D(5,6,21,19) -11.1854 estimate D2E/DX2 ! ! D67 D(7,6,21,19) -131.4485 estimate D2E/DX2 ! ! D68 D(4,11,13,1) 0.02 estimate D2E/DX2 ! ! D69 D(4,11,13,15) 121.0982 estimate D2E/DX2 ! ! D70 D(4,11,13,16) -120.974 estimate D2E/DX2 ! ! D71 D(12,11,13,1) -121.0556 estimate D2E/DX2 ! ! D72 D(12,11,13,15) 0.0225 estimate D2E/DX2 ! ! D73 D(12,11,13,16) 117.9503 estimate D2E/DX2 ! ! D74 D(14,11,13,1) 121.022 estimate D2E/DX2 ! ! D75 D(14,11,13,15) -117.8998 estimate D2E/DX2 ! ! D76 D(14,11,13,16) 0.028 estimate D2E/DX2 ! ! D77 D(21,19,20,5) -18.4487 estimate D2E/DX2 ! ! D78 D(22,19,20,5) -133.5201 estimate D2E/DX2 ! ! D79 D(23,19,20,5) 100.3119 estimate D2E/DX2 ! ! D80 D(20,19,21,6) 18.4227 estimate D2E/DX2 ! ! D81 D(22,19,21,6) 133.4927 estimate D2E/DX2 ! ! D82 D(23,19,21,6) -100.3423 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793209 1.302365 -0.030269 2 6 0 -2.021401 0.670529 -0.659429 3 6 0 -2.021134 -0.671551 -0.658878 4 6 0 -0.792883 -1.302432 -0.028787 5 6 0 0.417691 -0.779163 -0.850221 6 6 0 0.417600 0.778321 -0.851016 7 1 0 0.455946 1.229950 -1.860721 8 1 0 -0.818423 -2.409256 -0.039187 9 1 0 0.455587 -1.231900 -1.859557 10 1 0 -0.818833 2.409109 -0.041763 11 6 0 -0.693739 -0.771296 1.424737 12 1 0 -1.540586 -1.158069 2.017369 13 6 0 -0.693631 0.772880 1.423847 14 1 0 0.224810 -1.165718 1.895070 15 1 0 -1.540179 1.160376 2.016355 16 1 0 0.225186 1.167850 1.893267 17 1 0 -2.801881 1.307558 -1.043461 18 1 0 -2.801299 -1.309243 -1.042551 19 6 0 2.294892 0.000178 0.336247 20 8 0 1.675579 -1.157781 -0.251083 21 8 0 1.675070 1.157738 -0.251430 22 1 0 3.349873 0.000334 0.026680 23 1 0 2.119495 0.000372 1.421215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517734 0.000000 3 C 2.408172 1.342080 0.000000 4 C 2.604798 2.408223 1.517770 0.000000 5 C 2.543887 2.843796 2.448685 1.553722 0.000000 6 C 1.553804 2.448887 2.843671 2.543789 1.557484 7 H 2.217248 2.809502 3.346051 3.365786 2.249246 8 H 3.711718 3.364065 2.202306 1.107168 2.200672 9 H 3.365752 3.345895 2.808873 2.217063 1.106872 10 H 1.107100 2.202350 3.364049 3.711655 3.513926 11 C 2.535154 2.860995 2.472525 1.550700 2.531951 12 H 3.287116 3.277224 2.762231 2.183267 3.493063 13 C 1.550717 2.472546 2.861186 2.535136 2.969050 14 H 3.291615 3.865583 3.436731 2.180738 2.779074 15 H 2.183299 2.762489 3.277827 3.287322 3.976471 16 H 2.180645 3.436676 3.865591 3.291360 3.369665 17 H 2.249744 1.078163 2.162022 3.446401 3.841534 18 H 3.446395 2.162063 1.078200 2.249778 3.268007 19 C 3.371408 4.480081 4.479907 3.371112 2.353500 20 O 3.492277 4.144530 3.750787 2.482669 1.443815 21 O 2.482384 3.750698 4.144181 3.491819 2.385611 22 H 4.343231 5.456234 5.456109 4.343121 3.158206 23 H 3.505116 4.682436 4.682208 3.504533 2.943337 6 7 8 9 10 6 C 0.000000 7 H 1.106772 0.000000 8 H 3.513896 4.264484 0.000000 9 H 2.249352 2.461850 2.514561 0.000000 10 H 2.200711 2.514774 4.818367 4.264442 0.000000 11 C 2.969081 4.015096 2.200349 3.509942 3.504461 12 H 3.976396 4.972761 2.513247 4.361274 4.181592 13 C 2.531771 3.509818 3.504573 4.015044 2.200213 14 H 3.370081 4.460786 2.525090 3.762295 4.197607 15 H 3.492948 4.361316 4.181921 4.972802 2.513071 16 H 2.778461 3.761586 4.197522 4.460445 2.524884 17 H 3.268361 3.359668 4.330979 4.210220 2.479777 18 H 3.841343 4.210291 2.479631 3.358689 4.331038 19 C 2.353577 3.117809 3.954624 3.118110 3.954886 20 O 2.385566 3.127251 2.798417 2.020164 4.357593 21 O 1.443847 2.020222 4.357293 3.127871 2.798114 22 H 3.158139 3.667295 4.815097 3.667857 4.815079 23 H 2.943584 3.879480 4.070681 3.879503 4.071375 11 12 13 14 15 11 C 0.000000 12 H 1.103610 0.000000 13 C 1.544175 2.190471 0.000000 14 H 1.104770 1.769644 2.196303 0.000000 15 H 2.190394 2.318446 1.103568 2.922432 0.000000 16 H 2.196413 2.922885 1.104800 2.333569 1.769667 17 H 3.854594 4.127815 3.289103 4.890083 3.313009 18 H 3.289181 3.312908 3.854947 4.219900 4.128723 19 C 3.272903 4.344950 3.272798 2.841562 4.344720 20 O 2.927698 3.935682 3.485111 2.590515 4.566863 21 O 3.484532 4.566273 2.926673 3.479822 3.934550 22 H 4.347502 5.405675 4.347278 3.823163 5.405285 23 H 2.917151 3.885045 2.917268 2.274672 3.884973 16 17 18 19 20 16 H 0.000000 17 H 4.219837 0.000000 18 H 4.890259 2.616800 0.000000 19 C 2.841030 5.439662 5.439377 0.000000 20 O 3.480006 5.172370 4.548825 1.438532 0.000000 21 O 2.588820 4.548939 5.172016 1.438572 2.315519 22 H 3.822421 6.379507 6.379276 1.099462 2.054664 23 H 2.274696 5.657146 5.656806 1.099054 2.082057 21 22 23 21 O 0.000000 22 H 2.054724 0.000000 23 H 2.082006 1.859720 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793209 -1.302365 -0.030269 2 6 0 2.021401 -0.670529 -0.659429 3 6 0 2.021134 0.671551 -0.658878 4 6 0 0.792883 1.302432 -0.028787 5 6 0 -0.417691 0.779163 -0.850221 6 6 0 -0.417600 -0.778321 -0.851016 7 1 0 -0.455946 -1.229950 -1.860721 8 1 0 0.818423 2.409256 -0.039187 9 1 0 -0.455587 1.231900 -1.859557 10 1 0 0.818833 -2.409109 -0.041763 11 6 0 0.693739 0.771296 1.424737 12 1 0 1.540586 1.158069 2.017369 13 6 0 0.693631 -0.772880 1.423847 14 1 0 -0.224810 1.165718 1.895070 15 1 0 1.540179 -1.160376 2.016355 16 1 0 -0.225186 -1.167850 1.893267 17 1 0 2.801881 -1.307558 -1.043461 18 1 0 2.801299 1.309243 -1.042551 19 6 0 -2.294892 -0.000178 0.336247 20 8 0 -1.675579 1.157781 -0.251083 21 8 0 -1.675070 -1.157738 -0.251430 22 1 0 -3.349873 -0.000334 0.026680 23 1 0 -2.119495 -0.000372 1.421215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948758 1.1848325 1.0821116 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1300003178 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580172459 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14761 -10.27741 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18464 -10.18384 Alpha occ. eigenvalues -- -10.18365 -1.06639 -0.98004 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74032 -0.63808 -0.61419 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50800 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43075 -0.42885 -0.40658 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38516 -0.37263 -0.35264 -0.32931 Alpha occ. eigenvalues -- -0.32199 -0.30265 -0.30191 -0.26082 -0.25982 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01185 0.07740 0.09618 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15495 0.17105 Alpha virt. eigenvalues -- 0.17112 0.17182 0.19827 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21292 0.22475 0.22575 0.24148 0.24393 Alpha virt. eigenvalues -- 0.25302 0.27978 0.31424 0.34447 0.39522 Alpha virt. eigenvalues -- 0.42256 0.48621 0.49997 0.51478 0.53133 Alpha virt. eigenvalues -- 0.54808 0.55662 0.56265 0.59281 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62276 0.63954 0.64070 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71030 0.71287 0.76816 Alpha virt. eigenvalues -- 0.79115 0.80527 0.80980 0.82926 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84421 0.85292 0.85982 0.86571 Alpha virt. eigenvalues -- 0.87999 0.89805 0.91345 0.91366 0.93355 Alpha virt. eigenvalues -- 0.93758 0.94215 0.96161 1.03113 1.03664 Alpha virt. eigenvalues -- 1.07404 1.10333 1.11331 1.16168 1.17369 Alpha virt. eigenvalues -- 1.20412 1.22201 1.25957 1.30556 1.33188 Alpha virt. eigenvalues -- 1.37711 1.39367 1.49000 1.49432 1.53747 Alpha virt. eigenvalues -- 1.58187 1.58973 1.63597 1.64054 1.67749 Alpha virt. eigenvalues -- 1.69804 1.71822 1.73117 1.76147 1.77605 Alpha virt. eigenvalues -- 1.79276 1.82328 1.82693 1.86578 1.89713 Alpha virt. eigenvalues -- 1.92386 1.93219 1.96645 1.99087 2.00902 Alpha virt. eigenvalues -- 2.02532 2.04850 2.05060 2.07260 2.10162 Alpha virt. eigenvalues -- 2.11855 2.12480 2.18817 2.19876 2.20270 Alpha virt. eigenvalues -- 2.23598 2.25157 2.30639 2.35095 2.37161 Alpha virt. eigenvalues -- 2.38496 2.40626 2.42823 2.43778 2.44721 Alpha virt. eigenvalues -- 2.47301 2.53450 2.57486 2.60870 2.66170 Alpha virt. eigenvalues -- 2.66689 2.69711 2.69733 2.73105 2.77432 Alpha virt. eigenvalues -- 2.78663 2.82346 2.87189 2.89515 2.91325 Alpha virt. eigenvalues -- 2.99831 3.15198 3.99744 4.17099 4.18447 Alpha virt. eigenvalues -- 4.26443 4.28144 4.41673 4.42831 4.55712 Alpha virt. eigenvalues -- 4.56499 4.70943 5.02842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068093 0.343044 -0.049403 0.008569 -0.046598 0.344473 2 C 0.343044 4.983940 0.652699 -0.049415 -0.016832 -0.036277 3 C -0.049403 0.652699 4.984111 0.342987 -0.036278 -0.016838 4 C 0.008569 -0.049415 0.342987 5.068201 0.344418 -0.046613 5 C -0.046598 -0.016832 -0.036278 0.344418 4.901016 0.326141 6 C 0.344473 -0.036277 -0.016838 -0.046613 0.326141 4.901097 7 H -0.057175 0.001915 0.001163 0.003153 -0.034095 0.374884 8 H -0.000038 0.006465 -0.033904 0.369553 -0.035558 0.005106 9 H 0.003150 0.001161 0.001914 -0.057203 0.374894 -0.034081 10 H 0.369561 -0.033902 0.006465 -0.000038 0.005104 -0.035554 11 C -0.039883 -0.034142 -0.027281 0.345133 -0.025008 -0.024030 12 H 0.001717 0.002037 -0.004726 -0.030135 0.004390 0.000180 13 C 0.345116 -0.027284 -0.034150 -0.039859 -0.024032 -0.025022 14 H 0.001515 0.000926 0.005231 -0.033151 -0.010006 0.002701 15 H -0.030134 -0.004721 0.002035 0.001720 0.000180 0.004390 16 H -0.033162 0.005231 0.000925 0.001509 0.002706 -0.010025 17 H -0.044069 0.367389 -0.047092 0.005331 -0.000006 0.002530 18 H 0.005330 -0.047079 0.367384 -0.044065 0.002529 -0.000006 19 C 0.000741 -0.000136 -0.000136 0.000729 -0.053672 -0.053678 20 O -0.001098 0.000857 0.002648 -0.046712 0.219243 -0.031250 21 O -0.046743 0.002648 0.000858 -0.001107 -0.031233 0.219215 22 H -0.000398 0.000015 0.000015 -0.000398 0.002738 0.002730 23 H 0.002590 -0.000113 -0.000114 0.002593 0.002395 0.002411 7 8 9 10 11 12 1 C -0.057175 -0.000038 0.003150 0.369561 -0.039883 0.001717 2 C 0.001915 0.006465 0.001161 -0.033902 -0.034142 0.002037 3 C 0.001163 -0.033904 0.001914 0.006465 -0.027281 -0.004726 4 C 0.003153 0.369553 -0.057203 -0.000038 0.345133 -0.030135 5 C -0.034095 -0.035558 0.374894 0.005104 -0.025008 0.004390 6 C 0.374884 0.005106 -0.034081 -0.035554 -0.024030 0.000180 7 H 0.607852 -0.000130 -0.005356 -0.004829 0.000035 0.000008 8 H -0.000130 0.608529 -0.004830 0.000001 -0.040302 -0.002429 9 H -0.005356 -0.004830 0.607882 -0.000130 0.005565 -0.000132 10 H -0.004829 0.000001 -0.000130 0.608502 0.005118 -0.000147 11 C 0.000035 -0.040302 0.005565 0.005118 5.092558 0.368146 12 H 0.000008 -0.002429 -0.000132 -0.000147 0.368146 0.593576 13 C 0.005564 0.005117 0.000035 -0.040304 0.356042 -0.031220 14 H -0.000033 -0.001193 0.000240 -0.000133 0.360282 -0.035499 15 H -0.000132 -0.000147 0.000008 -0.002432 -0.031227 -0.011336 16 H 0.000241 -0.000133 -0.000033 -0.001190 -0.034262 0.004335 17 H 0.000256 -0.000115 0.000006 -0.006160 -0.000178 -0.000009 18 H 0.000006 -0.006161 0.000257 -0.000115 0.003722 0.000542 19 C 0.005779 -0.000360 0.005784 -0.000360 0.000537 0.000027 20 O 0.002535 0.000920 -0.044325 -0.000068 -0.002125 0.000184 21 O -0.044317 -0.000068 0.002536 0.000920 0.000943 -0.000019 22 H 0.000198 -0.000002 0.000197 -0.000002 0.000144 -0.000002 23 H -0.000563 0.000075 -0.000563 0.000075 -0.001000 0.000003 13 14 15 16 17 18 1 C 0.345116 0.001515 -0.030134 -0.033162 -0.044069 0.005330 2 C -0.027284 0.000926 -0.004721 0.005231 0.367389 -0.047079 3 C -0.034150 0.005231 0.002035 0.000925 -0.047092 0.367384 4 C -0.039859 -0.033151 0.001720 0.001509 0.005331 -0.044065 5 C -0.024032 -0.010006 0.000180 0.002706 -0.000006 0.002529 6 C -0.025022 0.002701 0.004390 -0.010025 0.002530 -0.000006 7 H 0.005564 -0.000033 -0.000132 0.000241 0.000256 0.000006 8 H 0.005117 -0.001193 -0.000147 -0.000133 -0.000115 -0.006161 9 H 0.000035 0.000240 0.000008 -0.000033 0.000006 0.000257 10 H -0.040304 -0.000133 -0.002432 -0.001190 -0.006160 -0.000115 11 C 0.356042 0.360282 -0.031227 -0.034262 -0.000178 0.003722 12 H -0.031220 -0.035499 -0.011336 0.004335 -0.000009 0.000542 13 C 5.092653 -0.034275 0.368139 0.360275 0.003724 -0.000178 14 H -0.034275 0.592715 0.004334 -0.010888 0.000021 -0.000204 15 H 0.368139 0.004334 0.593581 -0.035490 0.000541 -0.000009 16 H 0.360275 -0.010888 -0.035490 0.592659 -0.000204 0.000021 17 H 0.003724 0.000021 0.000541 -0.000204 0.592855 -0.006084 18 H -0.000178 -0.000204 -0.000009 0.000021 -0.006084 0.592846 19 C 0.000531 -0.000872 0.000028 -0.000877 0.000001 0.000001 20 O 0.000939 0.010272 -0.000018 -0.000406 0.000003 -0.000059 21 O -0.002152 -0.000406 0.000185 0.010311 -0.000059 0.000003 22 H 0.000144 0.000141 -0.000002 0.000142 0.000000 0.000000 23 H -0.000994 0.000133 0.000003 0.000130 0.000001 0.000001 19 20 21 22 23 1 C 0.000741 -0.001098 -0.046743 -0.000398 0.002590 2 C -0.000136 0.000857 0.002648 0.000015 -0.000113 3 C -0.000136 0.002648 0.000858 0.000015 -0.000114 4 C 0.000729 -0.046712 -0.001107 -0.000398 0.002593 5 C -0.053672 0.219243 -0.031233 0.002738 0.002395 6 C -0.053678 -0.031250 0.219215 0.002730 0.002411 7 H 0.005779 0.002535 -0.044317 0.000198 -0.000563 8 H -0.000360 0.000920 -0.000068 -0.000002 0.000075 9 H 0.005784 -0.044325 0.002536 0.000197 -0.000563 10 H -0.000360 -0.000068 0.000920 -0.000002 0.000075 11 C 0.000537 -0.002125 0.000943 0.000144 -0.001000 12 H 0.000027 0.000184 -0.000019 -0.000002 0.000003 13 C 0.000531 0.000939 -0.002152 0.000144 -0.000994 14 H -0.000872 0.010272 -0.000406 0.000141 0.000133 15 H 0.000028 -0.000018 0.000185 -0.000002 0.000003 16 H -0.000877 -0.000406 0.010311 0.000142 0.000130 17 H 0.000001 0.000003 -0.000059 0.000000 0.000001 18 H 0.000001 -0.000059 0.000003 0.000000 0.000001 19 C 4.660925 0.254761 0.254724 0.371783 0.347684 20 O 0.254761 8.286368 -0.046037 -0.034356 -0.052589 21 O 0.254724 -0.046037 8.286473 -0.034349 -0.052613 22 H 0.371783 -0.034356 -0.034349 0.604636 -0.062524 23 H 0.347684 -0.052589 -0.052613 -0.062524 0.684218 Mulliken charges: 1 1 C -0.145198 2 C -0.118427 3 C -0.118513 4 C -0.145202 5 C 0.127566 6 C 0.127516 7 H 0.143041 8 H 0.129606 9 H 0.143025 10 H 0.129619 11 C -0.278789 12 H 0.140511 13 C -0.278808 14 H 0.148151 15 H 0.140504 16 H 0.148188 17 H 0.131322 18 H 0.131321 19 C 0.206058 20 O -0.519686 21 O -0.519714 22 H 0.149148 23 H 0.128760 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015579 2 C 0.012895 3 C 0.012808 4 C -0.015596 5 C 0.270591 6 C 0.270557 11 C 0.009873 13 C 0.009885 19 C 0.483966 20 O -0.519686 21 O -0.519714 Electronic spatial extent (au): = 1324.7029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3627 Y= 0.0001 Z= 0.1178 Tot= 1.3678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5409 YY= -66.7329 ZZ= -63.3265 XY= 0.0015 XZ= -2.0278 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3259 YY= -1.8661 ZZ= 1.5403 XY= 0.0015 XZ= -2.0278 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3010 YYY= 0.0048 ZZZ= -2.6964 XYY= 9.5775 XXY= -0.0076 XXZ= 1.7861 XZZ= -6.5526 YZZ= -0.0015 YYZ= -2.7108 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8312 YYYY= -450.9239 ZZZZ= -383.5126 XXXY= 0.0130 XXXZ= -15.5544 YYYX= 0.0044 YYYZ= -0.0021 ZZZX= 8.5332 ZZZY= 0.0068 XXYY= -233.9846 XXZZ= -209.4104 YYZZ= -136.5705 XXYZ= -0.0001 YYXZ= -4.0925 ZZXY= -0.0044 N-N= 6.751300003178D+02 E-N=-2.515424536421D+03 KE= 4.958033897681D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002707028 0.001779136 -0.004831276 2 6 0.004563587 -0.001324701 0.002544690 3 6 0.004532118 0.001311605 0.002568229 4 6 -0.002731464 -0.001841894 -0.004851183 5 6 0.012812485 -0.007499825 0.002753577 6 6 0.012796519 0.007497764 0.002848350 7 1 -0.006821248 -0.006236748 0.006237131 8 1 0.000229182 0.008664758 -0.001022977 9 1 -0.006813816 0.006277935 0.006283101 10 1 0.000221092 -0.008627919 -0.001029464 11 6 0.003380144 -0.007518339 0.007595420 12 1 0.003999478 0.000768263 -0.004263690 13 6 0.003390301 0.007531880 0.007581191 14 1 -0.005267762 0.001196421 -0.002944951 15 1 0.003979371 -0.000758694 -0.004252293 16 1 -0.005290930 -0.001219248 -0.002941902 17 1 -0.006966456 -0.000398268 -0.003546160 18 1 -0.006954377 0.000409657 -0.003524640 19 6 -0.018845555 0.000000933 -0.023554379 20 8 0.003165468 0.013070958 0.004416663 21 8 0.003187040 -0.013082797 0.004389045 22 1 -0.001385168 -0.000000163 0.009520700 23 1 0.007527018 -0.000000716 0.000024817 ------------------------------------------------------------------- Cartesian Forces: Max 0.023554379 RMS 0.006552490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013068465 RMS 0.003038990 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10366 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25430 0.25786 0.27145 0.27712 0.27807 Eigenvalues --- 0.29934 0.32902 0.32909 0.32933 0.32944 Eigenvalues --- 0.33157 0.33160 0.33286 0.33291 0.33742 Eigenvalues --- 0.33787 0.36134 0.36213 0.36217 0.36264 Eigenvalues --- 0.39147 0.39359 0.50936 RFO step: Lambda=-7.82935384D-03 EMin= 3.62560402D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02380349 RMS(Int)= 0.00060701 Iteration 2 RMS(Cart)= 0.00054672 RMS(Int)= 0.00029686 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86810 0.00118 0.00000 0.00197 0.00193 2.87003 R2 2.93626 -0.00193 0.00000 -0.00702 -0.00691 2.92936 R3 2.09212 -0.00862 0.00000 -0.02558 -0.02558 2.06653 R4 2.93043 -0.00016 0.00000 0.00122 0.00114 2.93157 R5 2.53616 -0.00455 0.00000 -0.01028 -0.01038 2.52578 R6 2.03743 0.00607 0.00000 0.01641 0.01641 2.05384 R7 2.86817 0.00118 0.00000 0.00195 0.00191 2.87007 R8 2.03750 0.00604 0.00000 0.01634 0.01634 2.05384 R9 2.93611 -0.00191 0.00000 -0.00693 -0.00681 2.92930 R10 2.09224 -0.00866 0.00000 -0.02570 -0.02570 2.06654 R11 2.93040 -0.00017 0.00000 0.00120 0.00112 2.93152 R12 2.94322 -0.00462 0.00000 -0.01538 -0.01521 2.92801 R13 2.09168 -0.00853 0.00000 -0.02530 -0.02530 2.06639 R14 2.72842 -0.00484 0.00000 -0.01184 -0.01189 2.71653 R15 2.09150 -0.00847 0.00000 -0.02512 -0.02512 2.06638 R16 2.72847 -0.00484 0.00000 -0.01185 -0.01190 2.71658 R17 2.08552 -0.00563 0.00000 -0.01652 -0.01652 2.06900 R18 2.91807 0.00361 0.00000 0.01763 0.01740 2.93546 R19 2.08771 -0.00606 0.00000 -0.01785 -0.01785 2.06986 R20 2.08544 -0.00560 0.00000 -0.01644 -0.01644 2.06900 R21 2.08777 -0.00609 0.00000 -0.01793 -0.01793 2.06984 R22 2.71843 -0.01307 0.00000 -0.03314 -0.03300 2.68543 R23 2.71851 -0.01307 0.00000 -0.03315 -0.03302 2.68549 R24 2.07768 -0.00401 0.00000 -0.01161 -0.01161 2.06607 R25 2.07691 -0.00118 0.00000 -0.00341 -0.00341 2.07350 A1 1.84546 0.00092 0.00000 0.01532 0.01534 1.86080 A2 1.97484 -0.00102 0.00000 -0.01286 -0.01283 1.96200 A3 1.87395 0.00149 0.00000 0.01246 0.01249 1.88644 A4 1.92806 -0.00022 0.00000 -0.01026 -0.01029 1.91776 A5 1.90722 -0.00100 0.00000 -0.00722 -0.00724 1.89998 A6 1.93110 -0.00010 0.00000 0.00343 0.00332 1.93442 A7 1.99981 -0.00017 0.00000 -0.00582 -0.00588 1.99393 A8 2.08000 0.00512 0.00000 0.03292 0.03295 2.11295 A9 2.20326 -0.00493 0.00000 -0.02703 -0.02701 2.17625 A10 1.99983 -0.00017 0.00000 -0.00584 -0.00590 1.99394 A11 2.20328 -0.00493 0.00000 -0.02703 -0.02701 2.17627 A12 2.07996 0.00512 0.00000 0.03295 0.03297 2.11292 A13 1.84528 0.00092 0.00000 0.01542 0.01543 1.86071 A14 1.97465 -0.00101 0.00000 -0.01275 -0.01272 1.96193 A15 1.87391 0.00148 0.00000 0.01242 0.01244 1.88636 A16 1.92803 -0.00022 0.00000 -0.01021 -0.01025 1.91778 A17 1.90751 -0.00101 0.00000 -0.00730 -0.00733 1.90019 A18 1.93124 -0.00011 0.00000 0.00332 0.00321 1.93444 A19 1.91453 0.00026 0.00000 -0.00342 -0.00356 1.91098 A20 1.95091 -0.00290 0.00000 -0.03688 -0.03829 1.91262 A21 1.95100 0.00335 0.00000 0.03588 0.03578 1.98678 A22 1.99167 -0.00099 0.00000 -0.03056 -0.03169 1.95998 A23 1.83641 -0.00156 0.00000 -0.00049 -0.00066 1.83575 A24 1.81451 0.00220 0.00000 0.04224 0.04291 1.85743 A25 1.91457 0.00026 0.00000 -0.00345 -0.00359 1.91098 A26 1.95117 -0.00290 0.00000 -0.03700 -0.03842 1.91275 A27 1.95054 0.00337 0.00000 0.03612 0.03602 1.98657 A28 1.99163 -0.00099 0.00000 -0.03054 -0.03167 1.95996 A29 1.83643 -0.00156 0.00000 -0.00049 -0.00066 1.83577 A30 1.81465 0.00220 0.00000 0.04217 0.04284 1.85749 A31 1.91160 -0.00082 0.00000 -0.01317 -0.01314 1.89846 A32 1.91982 -0.00144 0.00000 -0.01043 -0.01045 1.90937 A33 1.90702 0.00012 0.00000 -0.00073 -0.00067 1.90635 A34 1.92925 0.00113 0.00000 0.00998 0.00990 1.93915 A35 1.85904 -0.00024 0.00000 0.00184 0.00170 1.86074 A36 1.93607 0.00127 0.00000 0.01257 0.01248 1.94855 A37 1.91982 -0.00145 0.00000 -0.01045 -0.01047 1.90936 A38 1.91166 -0.00082 0.00000 -0.01313 -0.01309 1.89857 A39 1.90684 0.00013 0.00000 -0.00070 -0.00064 1.90621 A40 1.92919 0.00114 0.00000 0.01008 0.01000 1.93918 A41 1.93619 0.00126 0.00000 0.01243 0.01234 1.94853 A42 1.85908 -0.00024 0.00000 0.00182 0.00168 1.86077 A43 1.87071 0.00351 0.00000 0.01807 0.01782 1.88853 A44 1.87366 0.00156 0.00000 0.02199 0.02130 1.89496 A45 1.91186 0.00110 0.00000 0.00993 0.00978 1.92164 A46 1.87370 0.00157 0.00000 0.02202 0.02133 1.89503 A47 1.91174 0.00110 0.00000 0.00996 0.00980 1.92154 A48 2.01649 -0.00804 0.00000 -0.07552 -0.07545 1.94104 A49 1.91072 -0.00020 0.00000 -0.00802 -0.00776 1.90296 A50 1.91074 -0.00020 0.00000 -0.00803 -0.00777 1.90297 D1 1.03079 -0.00086 0.00000 -0.00269 -0.00246 1.02833 D2 -2.12603 -0.00018 0.00000 0.00178 0.00200 -2.12403 D3 -3.13986 -0.00112 0.00000 -0.01266 -0.01255 3.13078 D4 -0.01349 -0.00045 0.00000 -0.00819 -0.00809 -0.02158 D5 -1.00398 -0.00086 0.00000 -0.00780 -0.00789 -1.01186 D6 2.12239 -0.00018 0.00000 -0.00333 -0.00343 2.11896 D7 -0.97643 0.00052 0.00000 0.00053 0.00039 -0.97604 D8 1.25100 -0.00279 0.00000 -0.07055 -0.07005 1.18095 D9 -3.00628 0.00027 0.00000 -0.01827 -0.01849 -3.02477 D10 -3.11904 0.00131 0.00000 0.01245 0.01237 -3.10667 D11 -0.89161 -0.00200 0.00000 -0.05863 -0.05807 -0.94968 D12 1.13429 0.00106 0.00000 -0.00635 -0.00651 1.12779 D13 1.03568 0.00224 0.00000 0.01953 0.01945 1.05513 D14 -3.02008 -0.00106 0.00000 -0.05154 -0.05099 -3.07107 D15 -0.99417 0.00199 0.00000 0.00073 0.00058 -0.99360 D16 0.95475 0.00015 0.00000 0.00574 0.00588 0.96063 D17 -1.16894 0.00019 0.00000 0.00841 0.00841 -1.16052 D18 3.08402 0.00087 0.00000 0.01404 0.01408 3.09809 D19 -1.03899 -0.00120 0.00000 -0.01514 -0.01506 -1.05405 D20 3.12050 -0.00116 0.00000 -0.01247 -0.01252 3.10798 D21 1.09027 -0.00048 0.00000 -0.00684 -0.00686 1.08341 D22 3.11756 -0.00019 0.00000 0.00022 0.00037 3.11793 D23 0.99387 -0.00015 0.00000 0.00289 0.00291 0.99678 D24 -1.03636 0.00053 0.00000 0.00852 0.00857 -1.02779 D25 0.00033 -0.00001 0.00000 -0.00038 -0.00038 -0.00005 D26 3.12531 0.00084 0.00000 0.00541 0.00520 3.13052 D27 -3.12478 -0.00085 0.00000 -0.00585 -0.00564 -3.13043 D28 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00014 D29 -1.03137 0.00088 0.00000 0.00326 0.00302 -1.02835 D30 3.13953 0.00113 0.00000 0.01304 0.01293 -3.13072 D31 1.00362 0.00087 0.00000 0.00828 0.00837 1.01199 D32 2.12556 0.00019 0.00000 -0.00151 -0.00173 2.12382 D33 0.01328 0.00044 0.00000 0.00827 0.00817 0.02145 D34 -2.12264 0.00019 0.00000 0.00352 0.00361 -2.11902 D35 0.97672 -0.00052 0.00000 -0.00049 -0.00034 0.97638 D36 -1.25053 0.00279 0.00000 0.07047 0.06998 -1.18055 D37 3.00680 -0.00027 0.00000 0.01820 0.01841 3.02521 D38 3.11899 -0.00130 0.00000 -0.01218 -0.01210 3.10688 D39 0.89173 0.00201 0.00000 0.05878 0.05822 0.94995 D40 -1.13413 -0.00105 0.00000 0.00650 0.00666 -1.12747 D41 -1.03538 -0.00224 0.00000 -0.01945 -0.01937 -1.05475 D42 3.02055 0.00107 0.00000 0.05151 0.05096 3.07150 D43 0.99469 -0.00199 0.00000 -0.00076 -0.00061 0.99408 D44 1.16857 -0.00020 0.00000 -0.00834 -0.00834 1.16022 D45 -0.95516 -0.00014 0.00000 -0.00553 -0.00566 -0.96082 D46 -3.08438 -0.00087 0.00000 -0.01399 -0.01403 -3.09841 D47 -3.12096 0.00115 0.00000 0.01258 0.01263 -3.10833 D48 1.03850 0.00121 0.00000 0.01539 0.01531 1.05382 D49 -1.09072 0.00048 0.00000 0.00693 0.00695 -1.08377 D50 -0.99407 0.00015 0.00000 -0.00286 -0.00288 -0.99695 D51 -3.11779 0.00020 0.00000 -0.00005 -0.00020 -3.11800 D52 1.03616 -0.00053 0.00000 -0.00851 -0.00856 1.02760 D53 -0.00015 0.00000 0.00000 -0.00009 -0.00009 -0.00024 D54 -2.20481 0.00444 0.00000 0.07597 0.07564 -2.12917 D55 2.10052 0.00323 0.00000 0.04061 0.04045 2.14097 D56 2.20416 -0.00444 0.00000 -0.07596 -0.07563 2.12853 D57 -0.00050 0.00000 0.00000 0.00010 0.00010 -0.00040 D58 -1.97835 -0.00121 0.00000 -0.03526 -0.03509 -2.01344 D59 -2.10133 -0.00322 0.00000 -0.04053 -0.04036 -2.14169 D60 1.97720 0.00122 0.00000 0.03553 0.03536 2.01256 D61 -0.00066 0.00001 0.00000 0.00018 0.00018 -0.00048 D62 -1.88065 -0.00143 0.00000 -0.01805 -0.01812 -1.89877 D63 0.19632 -0.00027 0.00000 -0.00335 -0.00321 0.19310 D64 2.29527 -0.00108 0.00000 -0.01863 -0.01946 2.27582 D65 1.88156 0.00142 0.00000 0.01784 0.01791 1.89947 D66 -0.19522 0.00026 0.00000 0.00305 0.00292 -0.19230 D67 -2.29421 0.00106 0.00000 0.01834 0.01917 -2.27504 D68 0.00035 -0.00001 0.00000 -0.00022 -0.00022 0.00013 D69 2.11356 -0.00124 0.00000 -0.01694 -0.01698 2.09658 D70 -2.11140 -0.00003 0.00000 -0.00053 -0.00045 -2.11185 D71 -2.11282 0.00123 0.00000 0.01661 0.01665 -2.09617 D72 0.00039 0.00000 0.00000 -0.00011 -0.00011 0.00028 D73 2.05862 0.00121 0.00000 0.01630 0.01641 2.07503 D74 2.11223 0.00002 0.00000 0.00015 0.00007 2.11231 D75 -2.05774 -0.00122 0.00000 -0.01657 -0.01669 -2.07443 D76 0.00049 0.00000 0.00000 -0.00016 -0.00016 0.00033 D77 -0.32199 -0.00048 0.00000 0.00131 0.00113 -0.32086 D78 -2.33036 -0.00478 0.00000 -0.04370 -0.04414 -2.37450 D79 1.75077 0.00345 0.00000 0.02903 0.02915 1.77992 D80 0.32154 0.00049 0.00000 -0.00119 -0.00101 0.32053 D81 2.32989 0.00478 0.00000 0.04380 0.04424 2.37413 D82 -1.75130 -0.00345 0.00000 -0.02889 -0.02901 -1.78032 Item Value Threshold Converged? Maximum Force 0.013068 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133138 0.001800 NO RMS Displacement 0.023844 0.001200 NO Predicted change in Energy=-4.217574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794003 1.291896 -0.026212 2 6 0 -2.022066 0.667772 -0.665702 3 6 0 -2.021935 -0.668813 -0.664919 4 6 0 -0.793703 -1.291967 -0.024755 5 6 0 0.431612 -0.775083 -0.821182 6 6 0 0.431563 0.774352 -0.821888 7 1 0 0.413499 1.188773 -1.833634 8 1 0 -0.819529 -2.384937 -0.050015 9 1 0 0.413172 -1.190452 -1.832536 10 1 0 -0.819993 2.384829 -0.052666 11 6 0 -0.697383 -0.775905 1.435012 12 1 0 -1.545318 -1.169862 2.004695 13 6 0 -0.697450 0.777475 1.434147 14 1 0 0.207791 -1.179597 1.901298 15 1 0 -1.545247 1.172031 2.003621 16 1 0 0.207842 1.181739 1.899686 17 1 0 -2.819244 1.286022 -1.070060 18 1 0 -2.818925 -1.287708 -1.068661 19 6 0 2.312423 0.000128 0.310096 20 8 0 1.696181 -1.151218 -0.250335 21 8 0 1.695849 1.151125 -0.250771 22 1 0 3.369445 0.000179 0.030726 23 1 0 2.189948 0.000373 1.400489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518755 0.000000 3 C 2.400030 1.336585 0.000000 4 C 2.583864 2.400055 1.518778 0.000000 5 C 2.531109 2.850708 2.460814 1.550117 0.000000 6 C 1.550150 2.460904 2.850792 2.531082 1.549436 7 H 2.176114 2.750906 3.278393 3.299008 2.209551 8 H 3.676999 3.338292 2.183797 1.093567 2.179835 9 H 3.298807 3.277939 2.750488 2.175988 1.093484 10 H 1.093562 2.183822 3.338300 3.676996 3.484563 11 C 2.533833 2.872626 2.485079 1.551295 2.522903 12 H 3.278614 3.276462 2.757727 2.167603 3.471266 13 C 1.551321 2.485157 2.872645 2.533821 2.961710 14 H 3.290465 3.869693 3.437740 2.173775 2.761454 15 H 2.167707 2.758064 3.276743 3.278782 3.959638 16 H 2.173685 3.437712 3.869580 3.290256 3.358921 17 H 2.278433 1.086845 2.149703 3.441149 3.857222 18 H 3.441129 2.149712 1.086845 2.278439 3.300003 19 C 3.381072 4.492853 4.492750 3.380777 2.327702 20 O 3.495720 4.160122 3.772133 2.504041 1.437525 21 O 2.503918 3.772094 4.160002 3.495375 2.373593 22 H 4.359596 5.477142 5.477085 4.359418 3.155574 23 H 3.550700 4.738737 4.738532 3.550160 2.937499 6 7 8 9 10 6 C 0.000000 7 H 1.093481 0.000000 8 H 3.484556 4.180078 0.000000 9 H 2.209571 2.379225 2.474616 0.000000 10 H 2.179846 2.474652 4.769767 4.179865 0.000000 11 C 2.961658 3.972161 2.192991 3.475924 3.495491 12 H 3.959495 4.912524 2.494997 4.308184 4.170691 13 C 2.522771 3.475884 3.495496 3.972082 2.192993 14 H 3.359127 4.427325 2.513137 3.739494 4.192785 15 H 3.471228 4.308305 4.170864 4.912517 2.495033 16 H 2.760974 3.738987 4.192613 4.427067 2.513075 17 H 3.300172 3.323120 4.302940 4.142802 2.497893 18 H 3.857287 4.143272 2.497826 3.322561 4.302964 19 C 2.327756 3.100705 3.953143 3.100888 3.953534 20 O 2.373553 3.102848 2.809090 2.037403 4.344403 21 O 1.437551 2.037473 4.344095 3.103260 2.809045 22 H 3.155543 3.691370 4.821079 3.691734 4.821297 23 H 2.937673 3.876547 4.104951 3.876525 4.105732 11 12 13 14 15 11 C 0.000000 12 H 1.094867 0.000000 13 C 1.553381 2.199211 0.000000 14 H 1.095323 1.756183 2.206314 0.000000 15 H 2.199237 2.341893 1.094867 2.934921 0.000000 16 H 2.206292 2.935068 1.095312 2.361336 1.756194 17 H 3.876754 4.136227 3.321398 4.906240 3.329201 18 H 3.321334 3.328886 3.876814 4.241858 4.136603 19 C 3.305541 4.372952 3.305616 2.890182 4.372985 20 O 2.951340 3.948776 3.505254 2.616417 4.580902 21 O 3.504692 4.580313 2.950668 3.503995 3.948091 22 H 4.371890 5.424062 4.371889 3.858363 5.423998 23 H 2.990064 3.960648 2.990332 2.360526 3.960837 16 17 18 19 20 16 H 0.000000 17 H 4.241876 0.000000 18 H 4.906177 2.573731 0.000000 19 C 2.890028 5.467391 5.467196 0.000000 20 O 3.504345 5.196263 4.590694 1.421069 0.000000 21 O 2.615256 4.590806 5.196156 1.421101 2.302343 22 H 3.858086 6.415995 6.415858 1.093317 2.050494 23 H 2.360840 5.731362 5.731027 1.097249 2.072484 21 22 23 21 O 0.000000 22 H 2.050571 0.000000 23 H 2.072443 1.807612 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799658 -1.291901 -0.029281 2 6 0 2.027723 -0.667780 -0.668771 3 6 0 2.027596 0.668805 -0.667989 4 6 0 0.799365 1.291962 -0.027824 5 6 0 -0.425951 0.775082 -0.824251 6 6 0 -0.425906 -0.774354 -0.824958 7 1 0 -0.407843 -1.188774 -1.836703 8 1 0 0.825194 2.384932 -0.053084 9 1 0 -0.407510 1.190450 -1.835605 10 1 0 0.825646 -2.384834 -0.055735 11 6 0 0.703044 0.775901 1.431942 12 1 0 1.550980 1.169855 2.001626 13 6 0 0.703107 -0.777480 1.431078 14 1 0 -0.202129 1.179594 1.898229 15 1 0 1.550903 -1.172037 2.000552 16 1 0 -0.202186 -1.181741 1.896616 17 1 0 2.824899 -1.286032 -1.073129 18 1 0 2.824587 1.287698 -1.071730 19 6 0 -2.306764 -0.000125 0.307027 20 8 0 -1.690519 1.151220 -0.253405 21 8 0 -1.690193 -1.151123 -0.253840 22 1 0 -3.363786 -0.000173 0.027657 23 1 0 -2.184289 -0.000370 1.397419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131890 1.1749771 1.0760876 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8611405209 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_products_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000140 0.000005 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501619 A.U. after 11 cycles NFock= 11 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 -0.000829827 0.000360087 -0.001049903 2 6 0.002329480 0.003884100 0.000513722 3 6 0.002340315 -0.003887096 0.000507638 4 6 -0.000852625 -0.000370051 -0.001056414 5 6 0.004588434 -0.002797571 0.001414093 6 6 0.004583200 0.002803936 0.001432014 7 1 -0.000663832 -0.000466486 -0.000635418 8 1 0.000149363 -0.000326417 0.000208839 9 1 -0.000660016 0.000472345 -0.000634540 10 1 0.000144533 0.000328604 0.000206895 11 6 -0.000472239 -0.000838168 0.001470532 12 1 -0.000094938 0.000522835 0.000124662 13 6 -0.000470244 0.000843641 0.001459390 14 1 0.000182496 0.000444696 -0.000576409 15 1 -0.000097622 -0.000523796 0.000119549 16 1 0.000182151 -0.000444153 -0.000568562 17 1 -0.000591528 -0.000881091 -0.000155676 18 1 -0.000595257 0.000881850 -0.000152367 19 6 -0.008409642 0.000003777 -0.007945967 20 8 -0.002397565 0.005038739 0.000431235 21 8 -0.002391689 -0.005051667 0.000414313 22 1 0.002142370 0.000002867 0.001962195 23 1 0.001884682 -0.000000981 0.002510179 ------------------------------------------------------------------- Cartesian Forces: Max 0.008409642 RMS 0.002202911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005111452 RMS 0.000930822 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6730D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05197 0.05458 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08429 0.08830 0.09162 0.10047 0.10241 Eigenvalues --- 0.11750 0.12067 0.12163 0.15549 0.15994 Eigenvalues --- 0.16328 0.19021 0.20795 0.23704 0.24191 Eigenvalues --- 0.25246 0.25775 0.27141 0.27760 0.27794 Eigenvalues --- 0.29956 0.32055 0.32905 0.32922 0.32940 Eigenvalues --- 0.33109 0.33159 0.33251 0.33288 0.33745 Eigenvalues --- 0.34369 0.35010 0.36130 0.36215 0.36265 Eigenvalues --- 0.39360 0.39446 0.51660 RFO step: Lambda=-5.91713268D-04 EMin= 3.65412962D-03 Quartic linear search produced a step of 0.10650. Iteration 1 RMS(Cart)= 0.00892913 RMS(Int)= 0.00009065 Iteration 2 RMS(Cart)= 0.00007477 RMS(Int)= 0.00004030 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87003 -0.00170 0.00021 -0.00624 -0.00604 2.86399 R2 2.92936 -0.00013 -0.00074 -0.00005 -0.00077 2.92859 R3 2.06653 0.00032 -0.00272 0.00188 -0.00084 2.06569 R4 2.93157 0.00115 0.00012 0.00434 0.00445 2.93602 R5 2.52578 0.00266 -0.00111 0.00543 0.00432 2.53010 R6 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R7 2.87007 -0.00170 0.00020 -0.00626 -0.00606 2.86402 R8 2.05384 -0.00001 0.00174 -0.00054 0.00120 2.05504 R9 2.92930 -0.00013 -0.00073 -0.00002 -0.00073 2.92857 R10 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06568 R11 2.93152 0.00116 0.00012 0.00438 0.00448 2.93601 R12 2.92801 0.00059 -0.00162 0.00648 0.00485 2.93286 R13 2.06639 0.00042 -0.00269 0.00220 -0.00049 2.06589 R14 2.71653 -0.00510 -0.00127 -0.01357 -0.01485 2.70168 R15 2.06638 0.00042 -0.00267 0.00221 -0.00047 2.06591 R16 2.71658 -0.00511 -0.00127 -0.01360 -0.01488 2.70170 R17 2.06900 -0.00005 -0.00176 0.00036 -0.00140 2.06760 R18 2.93546 0.00055 0.00185 0.00090 0.00271 2.93817 R19 2.06986 -0.00026 -0.00190 -0.00030 -0.00220 2.06766 R20 2.06900 -0.00005 -0.00175 0.00035 -0.00140 2.06760 R21 2.06984 -0.00025 -0.00191 -0.00028 -0.00219 2.06765 R22 2.68543 -0.00401 -0.00351 -0.01162 -0.01509 2.67034 R23 2.68549 -0.00402 -0.00352 -0.01164 -0.01512 2.67037 R24 2.06607 0.00157 -0.00124 0.00551 0.00427 2.07034 R25 2.07350 0.00228 -0.00036 0.00757 0.00721 2.08071 A1 1.86080 -0.00064 0.00163 -0.00656 -0.00494 1.85587 A2 1.96200 0.00033 -0.00137 0.00447 0.00311 1.96511 A3 1.88644 0.00004 0.00133 -0.00069 0.00064 1.88709 A4 1.91776 0.00023 -0.00110 0.00237 0.00128 1.91904 A5 1.89998 0.00007 -0.00077 0.00012 -0.00065 1.89934 A6 1.93442 -0.00006 0.00035 -0.00007 0.00026 1.93468 A7 1.99393 0.00013 -0.00063 0.00297 0.00234 1.99627 A8 2.11295 0.00103 0.00351 0.00497 0.00847 2.12142 A9 2.17625 -0.00116 -0.00288 -0.00800 -0.01088 2.16537 A10 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99626 A11 2.17627 -0.00116 -0.00288 -0.00801 -0.01089 2.16538 A12 2.11292 0.00103 0.00351 0.00498 0.00849 2.12141 A13 1.86071 -0.00064 0.00164 -0.00654 -0.00491 1.85581 A14 1.96193 0.00033 -0.00135 0.00452 0.00317 1.96511 A15 1.88636 0.00004 0.00133 -0.00063 0.00070 1.88706 A16 1.91778 0.00023 -0.00109 0.00235 0.00126 1.91904 A17 1.90019 0.00007 -0.00078 0.00002 -0.00076 1.89943 A18 1.93444 -0.00006 0.00034 -0.00008 0.00023 1.93468 A19 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91227 A20 1.91262 0.00002 -0.00408 0.00250 -0.00174 1.91088 A21 1.98678 -0.00027 0.00381 -0.00716 -0.00335 1.98342 A22 1.95998 -0.00020 -0.00337 -0.00304 -0.00652 1.95346 A23 1.83575 -0.00052 -0.00007 -0.00253 -0.00264 1.83311 A24 1.85743 0.00069 0.00457 0.00822 0.01288 1.87030 A25 1.91098 0.00026 -0.00038 0.00170 0.00130 1.91228 A26 1.91275 0.00002 -0.00409 0.00245 -0.00181 1.91094 A27 1.98657 -0.00027 0.00384 -0.00709 -0.00325 1.98331 A28 1.95996 -0.00020 -0.00337 -0.00302 -0.00650 1.95346 A29 1.83577 -0.00053 -0.00007 -0.00254 -0.00265 1.83312 A30 1.85749 0.00068 0.00456 0.00819 0.01284 1.87033 A31 1.89846 0.00036 -0.00140 0.00610 0.00471 1.90317 A32 1.90937 0.00012 -0.00111 0.00218 0.00106 1.91043 A33 1.90635 -0.00025 -0.00007 -0.00456 -0.00463 1.90172 A34 1.93915 -0.00030 0.00105 -0.00281 -0.00178 1.93737 A35 1.86074 0.00028 0.00018 0.00471 0.00488 1.86562 A36 1.94855 -0.00018 0.00133 -0.00538 -0.00407 1.94448 A37 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91041 A38 1.89857 0.00036 -0.00139 0.00603 0.00464 1.90321 A39 1.90621 -0.00025 -0.00007 -0.00448 -0.00455 1.90166 A40 1.93918 -0.00030 0.00106 -0.00285 -0.00180 1.93738 A41 1.94853 -0.00018 0.00131 -0.00534 -0.00405 1.94448 A42 1.86077 0.00028 0.00018 0.00471 0.00488 1.86565 A43 1.88853 0.00106 0.00190 0.00311 0.00494 1.89347 A44 1.89496 0.00031 0.00227 0.00489 0.00701 1.90197 A45 1.92164 0.00034 0.00104 0.00503 0.00601 1.92765 A46 1.89503 0.00031 0.00227 0.00486 0.00699 1.90202 A47 1.92154 0.00034 0.00104 0.00505 0.00604 1.92757 A48 1.94104 -0.00226 -0.00804 -0.02229 -0.03030 1.91074 A49 1.90296 -0.00003 -0.00083 -0.00116 -0.00196 1.90100 A50 1.90297 -0.00002 -0.00083 -0.00116 -0.00196 1.90101 D1 1.02833 0.00004 -0.00026 0.00060 0.00038 1.02871 D2 -2.12403 -0.00012 0.00021 -0.00549 -0.00527 -2.12930 D3 3.13078 0.00010 -0.00134 0.00186 0.00055 3.13132 D4 -0.02158 -0.00006 -0.00086 -0.00423 -0.00510 -0.02668 D5 -1.01186 0.00027 -0.00084 0.00421 0.00336 -1.00850 D6 2.11896 0.00010 -0.00037 -0.00189 -0.00229 2.11667 D7 -0.97604 -0.00008 0.00004 0.00043 0.00045 -0.97559 D8 1.18095 -0.00014 -0.00746 -0.00060 -0.00800 1.17295 D9 -3.02477 0.00057 -0.00197 0.00693 0.00494 -3.01983 D10 -3.10667 -0.00023 0.00132 -0.00232 -0.00102 -3.10769 D11 -0.94968 -0.00028 -0.00618 -0.00335 -0.00947 -0.95915 D12 1.12779 0.00043 -0.00069 0.00417 0.00347 1.13126 D13 1.05513 -0.00034 0.00207 -0.00378 -0.00172 1.05341 D14 -3.07107 -0.00040 -0.00543 -0.00481 -0.01017 -3.08124 D15 -0.99360 0.00031 0.00006 0.00271 0.00277 -0.99082 D16 0.96063 -0.00027 0.00063 -0.00460 -0.00396 0.95666 D17 -1.16052 -0.00019 0.00090 -0.00619 -0.00530 -1.16583 D18 3.09809 -0.00058 0.00150 -0.01269 -0.01119 3.08691 D19 -1.05405 0.00043 -0.00160 0.00344 0.00185 -1.05220 D20 3.10798 0.00051 -0.00133 0.00185 0.00051 3.10850 D21 1.08341 0.00012 -0.00073 -0.00464 -0.00537 1.07804 D22 3.11793 0.00013 0.00004 0.00047 0.00053 3.11846 D23 0.99678 0.00021 0.00031 -0.00112 -0.00081 0.99597 D24 -1.02779 -0.00018 0.00091 -0.00762 -0.00670 -1.03448 D25 -0.00005 0.00000 -0.00004 0.00009 0.00005 0.00000 D26 3.13052 -0.00015 0.00055 -0.00637 -0.00579 3.12473 D27 -3.13043 0.00015 -0.00060 0.00635 0.00572 -3.12471 D28 0.00014 0.00000 -0.00001 -0.00011 -0.00012 0.00002 D29 -1.02835 -0.00004 0.00032 -0.00069 -0.00041 -1.02876 D30 -3.13072 -0.00010 0.00138 -0.00197 -0.00061 -3.13133 D31 1.01199 -0.00027 0.00089 -0.00437 -0.00347 1.00852 D32 2.12382 0.00013 -0.00018 0.00560 0.00540 2.12922 D33 0.02145 0.00006 0.00087 0.00432 0.00520 0.02666 D34 -2.11902 -0.00010 0.00038 0.00192 0.00234 -2.11668 D35 0.97638 0.00008 -0.00004 -0.00058 -0.00060 0.97578 D36 -1.18055 0.00014 0.00745 0.00044 0.00783 -1.17272 D37 3.02521 -0.00057 0.00196 -0.00712 -0.00514 3.02007 D38 3.10688 0.00023 -0.00129 0.00223 0.00096 3.10784 D39 0.94995 0.00029 0.00620 0.00325 0.00939 0.95934 D40 -1.12747 -0.00043 0.00071 -0.00430 -0.00359 -1.13106 D41 -1.05475 0.00034 -0.00206 0.00360 0.00155 -1.05320 D42 3.07150 0.00040 0.00543 0.00462 0.00998 3.08149 D43 0.99408 -0.00031 -0.00006 -0.00293 -0.00300 0.99109 D44 1.16022 0.00019 -0.00089 0.00638 0.00550 1.16573 D45 -0.96082 0.00027 -0.00060 0.00470 0.00409 -0.95673 D46 -3.09841 0.00058 -0.00149 0.01288 0.01138 -3.08703 D47 -3.10833 -0.00051 0.00135 -0.00166 -0.00031 -3.10863 D48 1.05382 -0.00043 0.00163 -0.00334 -0.00172 1.05210 D49 -1.08377 -0.00012 0.00074 0.00484 0.00558 -1.07820 D50 -0.99695 -0.00022 -0.00031 0.00121 0.00091 -0.99605 D51 -3.11800 -0.00014 -0.00002 -0.00047 -0.00051 -3.11850 D52 1.02760 0.00018 -0.00091 0.00771 0.00679 1.03439 D53 -0.00024 0.00000 -0.00001 0.00012 0.00011 -0.00013 D54 -2.12917 -0.00008 0.00806 -0.00216 0.00585 -2.12332 D55 2.14097 -0.00049 0.00431 -0.00892 -0.00463 2.13634 D56 2.12853 0.00008 -0.00805 0.00246 -0.00556 2.12297 D57 -0.00040 0.00000 0.00001 0.00017 0.00018 -0.00021 D58 -2.01344 -0.00041 -0.00374 -0.00659 -0.01030 -2.02374 D59 -2.14169 0.00049 -0.00430 0.00925 0.00497 -2.13672 D60 2.01256 0.00041 0.00377 0.00697 0.01071 2.02327 D61 -0.00048 0.00000 0.00002 0.00021 0.00023 -0.00025 D62 -1.89877 0.00016 -0.00193 0.01006 0.00810 -1.89067 D63 0.19310 -0.00002 -0.00034 0.00641 0.00606 0.19916 D64 2.27582 -0.00018 -0.00207 0.00560 0.00342 2.27923 D65 1.89947 -0.00016 0.00191 -0.01036 -0.00842 1.89105 D66 -0.19230 0.00002 0.00031 -0.00675 -0.00643 -0.19874 D67 -2.27504 0.00018 0.00204 -0.00595 -0.00379 -2.27882 D68 0.00013 0.00000 -0.00002 -0.00005 -0.00008 0.00005 D69 2.09658 0.00033 -0.00181 0.00706 0.00525 2.10183 D70 -2.11185 0.00036 -0.00005 0.00758 0.00754 -2.10431 D71 -2.09617 -0.00033 0.00177 -0.00728 -0.00550 -2.10167 D72 0.00028 0.00000 -0.00001 -0.00017 -0.00018 0.00010 D73 2.07503 0.00003 0.00175 0.00035 0.00211 2.07715 D74 2.11231 -0.00036 0.00001 -0.00780 -0.00780 2.10451 D75 -2.07443 -0.00003 -0.00178 -0.00069 -0.00248 -2.07690 D76 0.00033 0.00000 -0.00002 -0.00017 -0.00019 0.00014 D77 -0.32086 -0.00025 0.00012 -0.01207 -0.01200 -0.33286 D78 -2.37450 -0.00137 -0.00470 -0.02224 -0.02703 -2.40153 D79 1.77992 0.00102 0.00310 -0.00100 0.00215 1.78207 D80 0.32053 0.00025 -0.00011 0.01221 0.01215 0.33268 D81 2.37413 0.00137 0.00471 0.02240 0.02720 2.40133 D82 -1.78032 -0.00101 -0.00309 0.00115 -0.00198 -1.78229 Item Value Threshold Converged? Maximum Force 0.005111 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059581 0.001800 NO RMS Displacement 0.008944 0.001200 NO Predicted change in Energy=-3.409718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790895 1.294932 -0.027459 2 6 0 -2.014198 0.668947 -0.666671 3 6 0 -2.014097 -0.669922 -0.665948 4 6 0 -0.790687 -1.295031 -0.026053 5 6 0 0.431887 -0.776396 -0.824802 6 6 0 0.431829 0.775606 -0.825552 7 1 0 0.405407 1.183317 -1.839570 8 1 0 -0.815963 -2.387580 -0.050406 9 1 0 0.405279 -1.185093 -1.838408 10 1 0 -0.816332 2.387454 -0.052999 11 6 0 -0.691521 -0.776653 1.435225 12 1 0 -1.535278 -1.168542 2.011077 13 6 0 -0.691600 0.778160 1.434386 14 1 0 0.218581 -1.175779 1.893041 15 1 0 -1.535336 1.170594 2.009899 16 1 0 0.218521 1.177870 1.891640 17 1 0 -2.819520 1.277828 -1.070823 18 1 0 -2.819311 -1.279370 -1.069455 19 6 0 2.291803 0.000179 0.310308 20 8 0 1.689012 -1.146802 -0.253499 21 8 0 1.688785 1.146678 -0.254284 22 1 0 3.358929 0.000169 0.062255 23 1 0 2.169235 0.000585 1.404530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515560 0.000000 3 C 2.400947 1.338869 0.000000 4 C 2.589964 2.400954 1.515572 0.000000 5 C 2.534039 2.845585 2.453449 1.549732 0.000000 6 C 1.549744 2.453501 2.845625 2.534025 1.552003 7 H 2.174245 2.737655 3.265866 3.295709 2.207019 8 H 3.682669 3.340345 2.182834 1.093112 2.180076 9 H 3.295587 3.265623 2.737415 2.174178 1.093224 10 H 1.093116 2.182829 3.340344 3.682673 3.487646 11 C 2.537870 2.873534 2.485060 1.553667 2.523840 12 H 3.283054 3.282692 2.764843 2.172628 3.473575 13 C 1.553674 2.485083 2.873560 2.537878 2.963579 14 H 3.288127 3.865287 3.433536 2.171582 2.755300 15 H 2.172667 2.764958 3.282815 3.283125 3.961852 16 H 2.171535 3.433510 3.865252 3.288052 3.353168 17 H 2.281276 1.087483 2.146244 3.439086 3.853832 18 H 3.439078 2.146247 1.087480 2.281282 3.298959 19 C 3.360580 4.465801 4.465746 3.360424 2.313186 20 O 3.487564 4.145048 3.756401 2.494517 1.429668 21 O 2.494443 3.756378 4.144978 3.487379 2.367170 22 H 4.348045 5.463432 5.463397 4.347948 3.155550 23 H 3.533878 4.715686 4.715583 3.533600 2.931211 6 7 8 9 10 6 C 0.000000 7 H 1.093234 0.000000 8 H 3.487633 4.176620 0.000000 9 H 2.207017 2.368410 2.476763 0.000000 10 H 2.180091 2.476777 4.775034 4.176494 0.000000 11 C 2.963534 3.971022 2.194919 3.476559 3.498851 12 H 3.961778 4.911719 2.500636 4.310982 4.174015 13 C 2.523771 3.476545 3.498855 3.970981 2.194926 14 H 3.353227 4.419574 2.513111 3.736129 4.189839 15 H 3.473548 4.311039 4.174081 4.911691 2.500653 16 H 2.755076 3.735891 4.189765 4.419471 2.513093 17 H 3.299039 3.316633 4.300083 4.129709 2.505992 18 H 3.853872 4.129977 2.505992 3.316347 4.300082 19 C 2.313216 3.095204 3.935697 3.095291 3.935934 20 O 2.367152 3.097212 2.802798 2.039945 4.336809 21 O 1.429678 2.039984 4.336624 3.097416 2.802794 22 H 3.155537 3.706760 4.810796 3.706941 4.810947 23 H 2.931297 3.877388 4.090425 3.877373 4.090861 11 12 13 14 15 11 C 0.000000 12 H 1.094124 0.000000 13 C 1.554814 2.198639 0.000000 14 H 1.094159 1.757841 2.203786 0.000000 15 H 2.198646 2.339137 1.094125 2.931782 0.000000 16 H 2.203781 2.931846 1.094152 2.353649 1.757854 17 H 3.876796 4.139096 3.324724 4.902524 3.339383 18 H 3.324700 3.339267 3.876829 4.244515 4.139244 19 C 3.281635 4.347996 3.281691 2.861148 4.348042 20 O 2.942063 3.940155 3.495962 2.602046 4.570527 21 O 3.495640 4.570196 2.941708 3.488025 3.939804 22 H 4.346796 5.396021 4.346814 3.820525 5.396020 23 H 2.964619 3.931688 2.964775 2.329706 3.931823 16 17 18 19 20 16 H 0.000000 17 H 4.244511 0.000000 18 H 4.902502 2.557198 0.000000 19 C 2.861130 5.446608 5.446510 0.000000 20 O 3.488275 5.183987 4.583485 1.413081 0.000000 21 O 2.601469 4.583531 5.183931 1.413101 2.293479 22 H 3.820443 6.410110 6.410041 1.095576 2.050332 23 H 2.329927 5.713703 5.713535 1.101065 2.072721 21 22 23 21 O 0.000000 22 H 2.050380 0.000000 23 H 2.072686 1.793620 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796166 -1.294963 -0.028048 2 6 0 2.020144 -0.669198 -0.666183 3 6 0 2.020067 0.669671 -0.665876 4 6 0 0.796004 1.295001 -0.027447 5 6 0 -0.425749 0.776140 -0.827304 6 6 0 -0.425718 -0.775863 -0.827572 7 1 0 -0.398250 -1.183890 -1.841436 8 1 0 0.821325 2.387541 -0.052113 9 1 0 -0.398080 1.184521 -1.841009 10 1 0 0.821610 -2.387493 -0.053222 11 6 0 0.695310 0.777079 1.433888 12 1 0 1.538475 1.169132 2.010495 13 6 0 0.695362 -0.777735 1.433533 14 1 0 -0.215260 1.176363 1.890635 15 1 0 1.538492 -1.170005 2.010044 16 1 0 -0.215241 -1.177286 1.889965 17 1 0 2.825875 -1.278219 -1.069309 18 1 0 2.825711 1.278979 -1.068735 19 6 0 -2.286857 -0.000050 0.306114 20 8 0 -1.683461 1.146745 -0.257423 21 8 0 -1.683274 -1.146735 -0.257496 22 1 0 -3.353725 -0.000098 0.056952 23 1 0 -2.165426 -0.000119 1.400463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115986 1.1830052 1.0837114 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1198074972 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_products_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000149 0.000692 0.000011 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850541 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001108680 -0.000594295 -0.000409926 2 6 -0.000026585 0.001069429 0.000231441 3 6 -0.000022552 -0.001071434 0.000235944 4 6 -0.001115142 0.000595223 -0.000412926 5 6 0.000811265 -0.001268526 0.000979611 6 6 0.000809848 0.001275521 0.000980929 7 1 0.000133201 0.000281368 -0.000620244 8 1 0.000148924 -0.000604154 0.000173412 9 1 0.000135563 -0.000282226 -0.000625649 10 1 0.000149065 0.000601765 0.000173152 11 6 -0.000141045 0.000261027 -0.000114557 12 1 -0.000316282 0.000007402 0.000061306 13 6 -0.000143714 -0.000261084 -0.000119470 14 1 0.000333359 -0.000113355 0.000191962 15 1 -0.000316099 -0.000007378 0.000059435 16 1 0.000334275 0.000114092 0.000196488 17 1 0.000188233 -0.000434903 0.000045259 18 1 0.000186130 0.000434464 0.000044796 19 6 0.000268543 0.000005158 -0.000574699 20 8 -0.000553350 0.001249454 -0.000658327 21 8 -0.000547885 -0.001257108 -0.000667218 22 1 0.000830547 0.000001681 0.000008613 23 1 -0.000037620 -0.000002120 0.000820671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275521 RMS 0.000561789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000834223 RMS 0.000281317 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 8.4853D-01 2.5501D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01278 0.01609 Eigenvalues --- 0.01831 0.01969 0.02798 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05201 0.05205 0.05545 0.06555 0.06884 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08454 0.08768 0.08869 0.10197 0.10269 Eigenvalues --- 0.11830 0.12032 0.12238 0.14972 0.15985 Eigenvalues --- 0.16309 0.19024 0.20777 0.23681 0.24185 Eigenvalues --- 0.25476 0.25785 0.27276 0.27766 0.27805 Eigenvalues --- 0.30069 0.32625 0.32905 0.32936 0.32943 Eigenvalues --- 0.33111 0.33159 0.33254 0.33288 0.33741 Eigenvalues --- 0.34294 0.35732 0.36093 0.36215 0.36755 Eigenvalues --- 0.38162 0.39340 0.51231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62872600D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03027 -0.03027 Iteration 1 RMS(Cart)= 0.00477598 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86399 -0.00029 -0.00018 -0.00109 -0.00127 2.86272 R2 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93151 R3 2.06569 0.00059 -0.00003 0.00158 0.00156 2.06725 R4 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R5 2.53010 0.00053 0.00013 0.00127 0.00140 2.53150 R6 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R7 2.86402 -0.00029 -0.00018 -0.00110 -0.00129 2.86273 R8 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R9 2.92857 0.00082 -0.00002 0.00295 0.00293 2.93150 R10 2.06568 0.00060 -0.00003 0.00159 0.00157 2.06725 R11 2.93601 0.00016 0.00014 0.00071 0.00085 2.93685 R12 2.93286 0.00083 0.00015 0.00308 0.00322 2.93608 R13 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06776 R14 2.70168 -0.00042 -0.00045 -0.00192 -0.00236 2.69932 R15 2.06591 0.00068 -0.00001 0.00186 0.00185 2.06776 R16 2.70170 -0.00042 -0.00045 -0.00193 -0.00238 2.69932 R17 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R18 2.93817 -0.00005 0.00008 -0.00018 -0.00009 2.93808 R19 2.06766 0.00040 -0.00007 0.00097 0.00091 2.06857 R20 2.06760 0.00027 -0.00004 0.00063 0.00058 2.06818 R21 2.06765 0.00040 -0.00007 0.00098 0.00092 2.06856 R22 2.67034 -0.00015 -0.00046 -0.00136 -0.00181 2.66852 R23 2.67037 -0.00015 -0.00046 -0.00137 -0.00183 2.66855 R24 2.07034 0.00081 0.00013 0.00255 0.00268 2.07302 R25 2.08071 0.00082 0.00022 0.00279 0.00301 2.08372 A1 1.85587 0.00005 -0.00015 0.00010 -0.00005 1.85581 A2 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A3 1.88709 -0.00025 0.00002 -0.00167 -0.00165 1.88543 A4 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A5 1.89934 0.00021 -0.00002 0.00140 0.00138 1.90072 A6 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A7 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A8 2.12142 0.00024 0.00026 0.00222 0.00248 2.12390 A9 2.16537 -0.00029 -0.00033 -0.00257 -0.00290 2.16247 A10 1.99626 0.00005 0.00007 0.00037 0.00044 1.99671 A11 2.16538 -0.00029 -0.00033 -0.00258 -0.00291 2.16247 A12 2.12141 0.00024 0.00026 0.00223 0.00248 2.12390 A13 1.85581 0.00005 -0.00015 0.00013 -0.00002 1.85579 A14 1.96511 0.00014 0.00010 0.00200 0.00210 1.96721 A15 1.88706 -0.00025 0.00002 -0.00165 -0.00163 1.88542 A16 1.91904 -0.00010 0.00004 -0.00031 -0.00028 1.91876 A17 1.89943 0.00021 -0.00002 0.00135 0.00132 1.90075 A18 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A19 1.91227 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A20 1.91088 -0.00011 -0.00005 -0.00088 -0.00094 1.90994 A21 1.98342 0.00070 -0.00010 0.00574 0.00564 1.98906 A22 1.95346 0.00017 -0.00020 -0.00116 -0.00136 1.95210 A23 1.83311 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A24 1.87030 -0.00019 0.00039 -0.00148 -0.00109 1.86921 A25 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A26 1.91094 -0.00011 -0.00005 -0.00091 -0.00097 1.90997 A27 1.98331 0.00070 -0.00010 0.00579 0.00569 1.98900 A28 1.95346 0.00017 -0.00020 -0.00116 -0.00136 1.95210 A29 1.83312 -0.00041 -0.00008 -0.00172 -0.00181 1.83131 A30 1.87033 -0.00019 0.00039 -0.00149 -0.00111 1.86923 A31 1.90317 -0.00006 0.00014 -0.00096 -0.00082 1.90235 A32 1.91043 0.00009 0.00003 0.00036 0.00039 1.91081 A33 1.90172 0.00002 -0.00014 0.00079 0.00065 1.90238 A34 1.93737 -0.00005 -0.00005 -0.00151 -0.00157 1.93580 A35 1.86562 0.00006 0.00015 0.00103 0.00117 1.86679 A36 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A37 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A38 1.90321 -0.00006 0.00014 -0.00099 -0.00085 1.90236 A39 1.90166 0.00003 -0.00014 0.00083 0.00070 1.90235 A40 1.93738 -0.00005 -0.00005 -0.00152 -0.00158 1.93580 A41 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A42 1.86565 0.00006 0.00015 0.00101 0.00116 1.86681 A43 1.89347 -0.00081 0.00015 -0.00301 -0.00286 1.89061 A44 1.90197 0.00033 0.00021 0.00257 0.00278 1.90475 A45 1.92765 0.00015 0.00018 0.00035 0.00053 1.92818 A46 1.90202 0.00033 0.00021 0.00255 0.00276 1.90478 A47 1.92757 0.00015 0.00018 0.00038 0.00057 1.92814 A48 1.91074 -0.00014 -0.00092 -0.00276 -0.00368 1.90706 A49 1.90100 0.00083 -0.00006 0.00364 0.00358 1.90458 A50 1.90101 0.00083 -0.00006 0.00363 0.00357 1.90458 D1 1.02871 0.00012 0.00001 0.00034 0.00035 1.02906 D2 -2.12930 0.00009 -0.00016 0.00153 0.00137 -2.12792 D3 3.13132 0.00011 0.00002 0.00119 0.00121 3.13253 D4 -0.02668 0.00008 -0.00015 0.00238 0.00223 -0.02446 D5 -1.00850 -0.00003 0.00010 -0.00051 -0.00041 -1.00891 D6 2.11667 -0.00006 -0.00007 0.00068 0.00061 2.11728 D7 -0.97559 0.00001 0.00001 0.00017 0.00019 -0.97540 D8 1.17295 0.00005 -0.00024 -0.00220 -0.00244 1.17051 D9 -3.01983 0.00018 0.00015 -0.00093 -0.00079 -3.02061 D10 -3.10769 -0.00013 -0.00003 -0.00212 -0.00215 -3.10984 D11 -0.95915 -0.00010 -0.00029 -0.00449 -0.00478 -0.96393 D12 1.13126 0.00004 0.00011 -0.00323 -0.00313 1.12814 D13 1.05341 -0.00015 -0.00005 -0.00103 -0.00108 1.05233 D14 -3.08124 -0.00011 -0.00031 -0.00341 -0.00371 -3.08495 D15 -0.99082 0.00002 0.00008 -0.00214 -0.00206 -0.99288 D16 0.95666 0.00004 -0.00012 0.00043 0.00031 0.95698 D17 -1.16583 0.00009 -0.00016 0.00270 0.00254 -1.16328 D18 3.08691 0.00003 -0.00034 0.00158 0.00124 3.08815 D19 -1.05220 0.00000 0.00006 0.00048 0.00053 -1.05167 D20 3.10850 0.00005 0.00002 0.00274 0.00276 3.11126 D21 1.07804 0.00000 -0.00016 0.00162 0.00146 1.07950 D22 3.11846 0.00002 0.00002 0.00086 0.00088 3.11933 D23 0.99597 0.00006 -0.00002 0.00313 0.00310 0.99907 D24 -1.03448 0.00001 -0.00020 0.00200 0.00180 -1.03268 D25 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D26 3.12473 -0.00003 -0.00018 0.00126 0.00109 3.12581 D27 -3.12471 0.00003 0.00017 -0.00129 -0.00112 -3.12583 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 -1.02876 -0.00011 -0.00001 -0.00029 -0.00030 -1.02907 D30 -3.13133 -0.00011 -0.00002 -0.00116 -0.00118 -3.13251 D31 1.00852 0.00003 -0.00011 0.00053 0.00042 1.00894 D32 2.12922 -0.00009 0.00016 -0.00148 -0.00132 2.12791 D33 0.02666 -0.00008 0.00016 -0.00235 -0.00220 0.02446 D34 -2.11668 0.00006 0.00007 -0.00067 -0.00060 -2.11728 D35 0.97578 -0.00001 -0.00002 -0.00028 -0.00030 0.97548 D36 -1.17272 -0.00005 0.00024 0.00207 0.00231 -1.17041 D37 3.02007 -0.00018 -0.00016 0.00080 0.00065 3.02071 D38 3.10784 0.00013 0.00003 0.00204 0.00207 3.10991 D39 0.95934 0.00010 0.00028 0.00439 0.00467 0.96401 D40 -1.13106 -0.00004 -0.00011 0.00312 0.00302 -1.12804 D41 -1.05320 0.00015 0.00005 0.00092 0.00096 -1.05224 D42 3.08149 0.00011 0.00030 0.00326 0.00356 3.08505 D43 0.99109 -0.00002 -0.00009 0.00200 0.00191 0.99299 D44 1.16573 -0.00009 0.00017 -0.00262 -0.00245 1.16327 D45 -0.95673 -0.00004 0.00012 -0.00038 -0.00025 -0.95699 D46 -3.08703 -0.00004 0.00034 -0.00149 -0.00115 -3.08817 D47 -3.10863 -0.00005 -0.00001 -0.00264 -0.00265 -3.11128 D48 1.05210 0.00000 -0.00005 -0.00040 -0.00045 1.05165 D49 -1.07820 0.00000 0.00017 -0.00151 -0.00134 -1.07954 D50 -0.99605 -0.00006 0.00003 -0.00306 -0.00304 -0.99908 D51 -3.11850 -0.00002 -0.00002 -0.00082 -0.00084 -3.11934 D52 1.03439 -0.00001 0.00021 -0.00193 -0.00173 1.03266 D53 -0.00013 0.00000 0.00000 0.00007 0.00007 -0.00006 D54 -2.12332 0.00013 0.00018 0.00235 0.00252 -2.12080 D55 2.13634 0.00051 -0.00014 0.00568 0.00554 2.14188 D56 2.12297 -0.00013 -0.00017 -0.00216 -0.00233 2.12064 D57 -0.00021 0.00000 0.00001 0.00011 0.00012 -0.00009 D58 -2.02374 0.00038 -0.00031 0.00345 0.00314 -2.02060 D59 -2.13672 -0.00051 0.00015 -0.00549 -0.00534 -2.14206 D60 2.02327 -0.00038 0.00032 -0.00321 -0.00288 2.02039 D61 -0.00025 0.00000 0.00001 0.00013 0.00014 -0.00012 D62 -1.89067 0.00006 0.00025 -0.00255 -0.00230 -1.89297 D63 0.19916 0.00000 0.00018 -0.00107 -0.00089 0.19827 D64 2.27923 -0.00010 0.00010 -0.00399 -0.00389 2.27535 D65 1.89105 -0.00006 -0.00025 0.00236 0.00210 1.89315 D66 -0.19874 0.00000 -0.00019 0.00086 0.00067 -0.19807 D67 -2.27882 0.00010 -0.00011 0.00378 0.00367 -2.27515 D68 0.00005 0.00000 0.00000 -0.00004 -0.00005 0.00001 D69 2.10183 -0.00005 0.00016 -0.00201 -0.00185 2.09998 D70 -2.10431 -0.00005 0.00023 -0.00153 -0.00130 -2.10562 D71 -2.10167 0.00005 -0.00017 0.00188 0.00172 -2.09996 D72 0.00010 0.00000 -0.00001 -0.00008 -0.00008 0.00002 D73 2.07715 0.00000 0.00006 0.00040 0.00046 2.07761 D74 2.10451 0.00005 -0.00024 0.00139 0.00115 2.10566 D75 -2.07690 0.00000 -0.00007 -0.00058 -0.00065 -2.07755 D76 0.00014 0.00000 -0.00001 -0.00010 -0.00011 0.00004 D77 -0.33286 0.00015 -0.00036 0.00227 0.00190 -0.33095 D78 -2.40153 0.00004 -0.00082 -0.00053 -0.00134 -2.40288 D79 1.78207 -0.00009 0.00007 0.00104 0.00110 1.78317 D80 0.33268 -0.00015 0.00037 -0.00218 -0.00181 0.33087 D81 2.40133 -0.00004 0.00082 0.00063 0.00145 2.40278 D82 -1.78229 0.00009 -0.00006 -0.00093 -0.00099 -1.78328 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027218 0.001800 NO RMS Displacement 0.004773 0.001200 NO Predicted change in Energy=-3.102155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791856 1.295629 -0.025811 2 6 0 -2.013525 0.669342 -0.666255 3 6 0 -2.013454 -0.670270 -0.665535 4 6 0 -0.791703 -1.295737 -0.024430 5 6 0 0.433324 -0.777263 -0.822537 6 6 0 0.433262 0.776445 -0.823322 7 1 0 0.405551 1.183117 -1.838779 8 1 0 -0.815949 -2.389177 -0.046934 9 1 0 0.405551 -1.184970 -1.837573 10 1 0 -0.816231 2.389043 -0.049478 11 6 0 -0.696687 -0.776653 1.437350 12 1 0 -1.543836 -1.167063 2.009807 13 6 0 -0.696773 0.778111 1.436526 14 1 0 0.211889 -1.176146 1.899008 15 1 0 -1.543956 1.169031 2.008584 16 1 0 0.211773 1.178194 1.897727 17 1 0 -2.819067 1.275360 -1.072993 18 1 0 -2.818928 -1.276814 -1.071621 19 6 0 2.299601 0.000218 0.303825 20 8 0 1.692294 -1.144841 -0.256627 21 8 0 1.692134 1.144713 -0.257634 22 1 0 3.367481 0.000166 0.052770 23 1 0 2.183638 0.000715 1.400369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514886 0.000000 3 C 2.401314 1.339612 0.000000 4 C 2.591366 2.401316 1.514892 0.000000 5 C 2.536282 2.846781 2.454144 1.551284 0.000000 6 C 1.551287 2.454161 2.846805 2.536278 1.553709 7 H 2.175614 2.736915 3.265445 3.296967 2.208304 8 H 3.684946 3.342497 2.184336 1.093941 2.181860 9 H 3.296914 3.265331 2.736819 2.175586 1.094209 10 H 1.093941 2.184329 3.342493 3.684946 3.490631 11 C 2.538552 2.872302 2.483408 1.554116 2.526661 12 H 3.282387 3.279375 2.761304 2.172644 3.476102 13 C 1.554121 2.483416 2.872302 2.538553 2.966425 14 H 3.289697 3.865083 3.432920 2.172813 2.759520 15 H 2.172658 2.761331 3.279385 3.282394 3.963956 16 H 2.172800 3.432912 3.865070 3.289679 3.357490 17 H 2.281795 1.087010 2.144880 3.438055 3.854094 18 H 3.438052 2.144882 1.087010 2.281799 3.299809 19 C 3.368064 4.471223 4.471203 3.367998 2.314337 20 O 3.490011 4.146342 3.758323 2.499386 1.428416 21 O 2.499345 3.758305 4.146315 3.489932 2.365948 22 H 4.357119 5.469919 5.469909 4.357079 3.159087 23 H 3.544624 4.725904 4.725861 3.544502 2.934307 6 7 8 9 10 6 C 0.000000 7 H 1.094212 0.000000 8 H 3.490626 4.179001 0.000000 9 H 2.208308 2.368087 2.479630 0.000000 10 H 2.181866 2.479638 4.778220 4.178947 0.000000 11 C 2.966402 3.973493 2.194893 3.479479 3.499511 12 H 3.963933 4.912746 2.500713 4.313093 4.173242 13 C 2.526638 3.479478 3.499510 3.973479 2.194898 14 H 3.357485 4.424328 2.512885 3.741607 4.190966 15 H 3.476091 4.313117 4.173247 4.912721 2.500726 16 H 2.759451 3.741530 4.190949 4.424315 2.512878 17 H 3.299832 3.315584 4.300477 4.127465 2.509825 18 H 3.854123 4.127597 2.509832 3.315477 4.300473 19 C 2.314349 3.094741 3.941940 3.094783 3.942045 20 O 2.365935 3.094883 2.807780 2.038801 4.338657 21 O 1.428420 2.038820 4.338577 3.094984 2.807772 22 H 3.159080 3.708147 4.818713 3.708231 4.818779 23 H 2.934344 3.879657 4.099243 3.879653 4.099437 11 12 13 14 15 11 C 0.000000 12 H 1.094435 0.000000 13 C 1.554764 2.197696 0.000000 14 H 1.094639 1.759241 2.204241 0.000000 15 H 2.197694 2.336094 1.094434 2.931698 0.000000 16 H 2.204240 2.931716 1.094636 2.354340 1.759249 17 H 3.875187 4.134646 3.324015 4.901976 3.336665 18 H 3.324004 3.336631 3.875185 4.245071 4.134655 19 C 3.296384 4.364049 3.296421 2.878712 4.364087 20 O 2.951670 3.950919 3.503164 2.615214 4.578046 21 O 3.503011 4.577892 2.951517 3.496944 3.950774 22 H 4.363253 5.414190 4.363272 3.840582 5.414209 23 H 2.983612 3.953376 2.983693 2.349774 3.953460 16 17 18 19 20 16 H 0.000000 17 H 4.245069 0.000000 18 H 4.901963 2.552174 0.000000 19 C 2.878746 5.451823 5.451789 0.000000 20 O 3.497096 5.184227 4.586149 1.412122 0.000000 21 O 2.614989 4.586155 5.184211 1.412133 2.289554 22 H 3.840587 6.416139 6.416120 1.096994 2.052564 23 H 2.349910 5.724447 5.724376 1.102658 2.073488 21 22 23 21 O 0.000000 22 H 2.052589 0.000000 23 H 2.073470 1.793741 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797560 -1.295674 -0.028764 2 6 0 2.017752 -0.669703 -0.672326 3 6 0 2.017724 0.669909 -0.672185 4 6 0 0.797491 1.295692 -0.028505 5 6 0 -0.429410 0.776912 -0.823529 6 6 0 -0.429397 -0.776796 -0.823642 7 1 0 -0.404067 -1.183908 -1.838984 8 1 0 0.821719 2.389122 -0.051538 9 1 0 -0.403990 1.184179 -1.838803 10 1 0 0.821847 -2.389098 -0.052015 11 6 0 0.705867 0.777244 1.433718 12 1 0 1.554361 1.167874 2.004029 13 6 0 0.705903 -0.777521 1.433566 14 1 0 -0.201618 1.176965 1.897320 15 1 0 1.554405 -1.168220 2.003817 16 1 0 -0.201578 -1.177375 1.897057 17 1 0 2.822325 -1.275923 -1.080678 18 1 0 2.822269 1.276251 -1.080410 19 6 0 -2.293079 -0.000021 0.307517 20 8 0 -1.687046 1.144776 -0.254844 21 8 0 -1.686959 -1.144778 -0.254861 22 1 0 -3.361542 -0.000044 0.058953 23 1 0 -2.174561 -0.000048 1.403788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116418 1.1797054 1.0812129 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7341026163 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_products_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000056 -0.001508 0.000009 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876153 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163696 -0.000129360 -0.000054554 2 6 0.000077644 -0.000006358 0.000005802 3 6 0.000080442 0.000004837 0.000006152 4 6 -0.000165749 0.000128923 -0.000055164 5 6 0.000172049 -0.000354657 0.000057101 6 6 0.000171334 0.000357348 0.000058954 7 1 -0.000000045 0.000109557 -0.000042773 8 1 0.000027464 -0.000069144 0.000038356 9 1 0.000000882 -0.000108819 -0.000044318 10 1 0.000028011 0.000068883 0.000038600 11 6 0.000080262 0.000173644 -0.000139948 12 1 -0.000027939 -0.000071209 0.000015972 13 6 0.000079128 -0.000174033 -0.000142725 14 1 0.000134335 -0.000009503 0.000078171 15 1 -0.000028007 0.000072083 0.000015594 16 1 0.000134470 0.000009676 0.000079776 17 1 0.000060879 -0.000053996 0.000022306 18 1 0.000060670 0.000053969 0.000021872 19 6 0.000050829 0.000003818 0.000596312 20 8 -0.000255405 -0.000257723 -0.000147114 21 8 -0.000252041 0.000252716 -0.000151820 22 1 -0.000118053 0.000000692 -0.000263695 23 1 -0.000147461 -0.000001343 0.000007141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596312 RMS 0.000143593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329097 RMS 0.000088992 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.56D-05 DEPred=-3.10D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6052D-02 Trust test= 8.26D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01280 0.01609 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04521 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05727 0.06549 0.06888 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08127 Eigenvalues --- 0.08173 0.08871 0.09504 0.10262 0.10297 Eigenvalues --- 0.11818 0.11997 0.12223 0.14570 0.15987 Eigenvalues --- 0.16330 0.19028 0.21025 0.23987 0.24198 Eigenvalues --- 0.25494 0.25787 0.27743 0.27807 0.28325 Eigenvalues --- 0.30263 0.32557 0.32905 0.32937 0.32947 Eigenvalues --- 0.33054 0.33148 0.33159 0.33288 0.33479 Eigenvalues --- 0.33881 0.35274 0.36085 0.36215 0.36235 Eigenvalues --- 0.38285 0.39342 0.51066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81214113D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84530 0.16801 -0.01332 Iteration 1 RMS(Cart)= 0.00207055 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R2 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R3 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R4 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R5 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R6 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R7 2.86273 -0.00009 0.00012 -0.00054 -0.00042 2.86231 R8 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R9 2.93150 -0.00021 -0.00046 0.00021 -0.00026 2.93125 R10 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R11 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R12 2.93608 0.00033 -0.00043 0.00217 0.00174 2.93782 R13 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R14 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 R15 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R16 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 R17 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R18 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R19 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R20 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R21 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R22 2.66852 0.00023 0.00008 0.00035 0.00043 2.66895 R23 2.66855 0.00023 0.00008 0.00034 0.00042 2.66897 R24 2.07302 -0.00005 -0.00036 0.00034 -0.00001 2.07300 R25 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 A1 1.85581 0.00003 -0.00006 0.00047 0.00042 1.85623 A2 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96768 A3 1.88543 0.00005 0.00026 0.00040 0.00066 1.88610 A4 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A5 1.90072 -0.00011 -0.00022 -0.00086 -0.00109 1.89963 A6 1.93324 0.00000 0.00023 -0.00061 -0.00039 1.93285 A7 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A8 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A9 2.16247 -0.00002 0.00030 -0.00055 -0.00024 2.16222 A10 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A11 2.16247 -0.00002 0.00031 -0.00055 -0.00025 2.16223 A12 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A13 1.85579 0.00003 -0.00006 0.00049 0.00042 1.85622 A14 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A15 1.88542 0.00005 0.00026 0.00041 0.00067 1.88609 A16 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A17 1.90075 -0.00011 -0.00021 -0.00089 -0.00110 1.89965 A18 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A19 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A20 1.90994 0.00006 0.00012 0.00026 0.00038 1.91032 A21 1.98906 -0.00018 -0.00092 -0.00031 -0.00122 1.98784 A22 1.95210 0.00000 0.00012 0.00083 0.00096 1.95306 A23 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A24 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90997 0.00006 0.00013 0.00024 0.00037 1.91034 A27 1.98900 -0.00018 -0.00092 -0.00027 -0.00120 1.98781 A28 1.95210 0.00001 0.00012 0.00084 0.00096 1.95306 A29 1.83131 0.00009 0.00024 -0.00040 -0.00016 1.83115 A30 1.86923 0.00004 0.00034 -0.00003 0.00031 1.86953 A31 1.90235 -0.00004 0.00019 -0.00050 -0.00031 1.90204 A32 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A33 1.90238 0.00002 -0.00016 0.00037 0.00020 1.90258 A34 1.93580 -0.00001 0.00022 0.00017 0.00038 1.93619 A35 1.86679 0.00000 -0.00012 0.00008 -0.00003 1.86676 A36 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A37 1.91081 0.00003 -0.00005 0.00014 0.00009 1.91090 A38 1.90236 -0.00004 0.00019 -0.00052 -0.00032 1.90204 A39 1.90235 0.00002 -0.00017 0.00039 0.00022 1.90257 A40 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A41 1.94467 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A42 1.86681 0.00000 -0.00011 0.00008 -0.00004 1.86677 A43 1.89061 0.00017 0.00051 -0.00057 -0.00006 1.89055 A44 1.90475 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A45 1.92818 -0.00003 0.00000 0.00035 0.00035 1.92852 A46 1.90478 -0.00016 -0.00033 -0.00086 -0.00119 1.90358 A47 1.92814 -0.00003 -0.00001 0.00037 0.00036 1.92850 A48 1.90706 0.00022 0.00017 0.00149 0.00166 1.90872 A49 1.90458 -0.00019 -0.00058 0.00032 -0.00026 1.90432 A50 1.90458 -0.00019 -0.00058 0.00032 -0.00026 1.90432 D1 1.02906 0.00000 -0.00005 0.00001 -0.00004 1.02902 D2 -2.12792 -0.00003 -0.00028 0.00052 0.00024 -2.12768 D3 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D4 -0.02446 0.00001 -0.00041 0.00108 0.00067 -0.02379 D5 -1.00891 0.00009 0.00011 0.00057 0.00068 -1.00823 D6 2.11728 0.00006 -0.00012 0.00108 0.00096 2.11824 D7 -0.97540 0.00003 -0.00002 0.00026 0.00024 -0.97516 D8 1.17051 0.00006 0.00027 0.00123 0.00150 1.17201 D9 -3.02061 0.00005 0.00019 0.00118 0.00137 -3.01924 D10 -3.10984 -0.00003 0.00032 -0.00085 -0.00053 -3.11037 D11 -0.96393 0.00000 0.00061 0.00012 0.00073 -0.96320 D12 1.12814 -0.00001 0.00053 0.00007 0.00060 1.12873 D13 1.05233 0.00005 0.00014 0.00055 0.00069 1.05302 D14 -3.08495 0.00008 0.00044 0.00152 0.00196 -3.08299 D15 -0.99288 0.00006 0.00036 0.00147 0.00182 -0.99106 D16 0.95698 -0.00008 -0.00010 -0.00054 -0.00064 0.95633 D17 -1.16328 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D18 3.08815 -0.00005 -0.00034 -0.00052 -0.00086 3.08728 D19 -1.05167 -0.00008 -0.00006 -0.00086 -0.00092 -1.05259 D20 3.11126 -0.00006 -0.00042 -0.00083 -0.00125 3.11001 D21 1.07950 -0.00006 -0.00030 -0.00084 -0.00114 1.07836 D22 3.11933 0.00000 -0.00013 0.00028 0.00015 3.11948 D23 0.99907 0.00001 -0.00049 0.00031 -0.00018 0.99889 D24 -1.03268 0.00002 -0.00037 0.00029 -0.00007 -1.03276 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D26 3.12581 -0.00003 -0.00025 0.00053 0.00029 3.12610 D27 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.02907 0.00000 0.00004 0.00000 0.00004 -1.02903 D30 -3.13251 -0.00003 0.00017 -0.00057 -0.00040 -3.13291 D31 1.00894 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D32 2.12791 0.00003 0.00028 -0.00051 -0.00023 2.12767 D33 0.02446 -0.00001 0.00041 -0.00108 -0.00067 0.02379 D34 -2.11728 -0.00006 0.00012 -0.00109 -0.00096 -2.11824 D35 0.97548 -0.00003 0.00004 -0.00031 -0.00027 0.97521 D36 -1.17041 -0.00006 -0.00025 -0.00129 -0.00154 -1.17196 D37 3.02071 -0.00005 -0.00017 -0.00124 -0.00141 3.01930 D38 3.10991 0.00003 -0.00031 0.00081 0.00050 3.11041 D39 0.96401 0.00000 -0.00060 -0.00017 -0.00077 0.96324 D40 -1.12804 0.00001 -0.00051 -0.00012 -0.00064 -1.12868 D41 -1.05224 -0.00005 -0.00013 -0.00060 -0.00073 -1.05297 D42 3.08505 -0.00008 -0.00042 -0.00159 -0.00200 3.08305 D43 0.99299 -0.00006 -0.00033 -0.00154 -0.00187 0.99112 D44 1.16327 0.00006 0.00045 0.00053 0.00098 1.16425 D45 -0.95699 0.00008 0.00009 0.00056 0.00065 -0.95634 D46 -3.08817 0.00005 0.00033 0.00055 0.00088 -3.08729 D47 -3.11128 0.00006 0.00041 0.00086 0.00126 -3.11002 D48 1.05165 0.00008 0.00005 0.00089 0.00093 1.05258 D49 -1.07954 0.00006 0.00028 0.00088 0.00116 -1.07838 D50 -0.99908 -0.00001 0.00048 -0.00029 0.00019 -0.99889 D51 -3.11934 0.00000 0.00012 -0.00026 -0.00014 -3.11948 D52 1.03266 -0.00002 0.00036 -0.00027 0.00009 1.03275 D53 -0.00006 0.00000 -0.00001 0.00003 0.00002 -0.00003 D54 -2.12080 -0.00006 -0.00031 -0.00059 -0.00090 -2.12170 D55 2.14188 -0.00017 -0.00092 -0.00072 -0.00164 2.14024 D56 2.12064 0.00006 0.00029 0.00068 0.00096 2.12161 D57 -0.00009 0.00000 -0.00002 0.00006 0.00004 -0.00005 D58 -2.02060 -0.00011 -0.00062 -0.00008 -0.00070 -2.02131 D59 -2.14206 0.00017 0.00089 0.00083 0.00172 -2.14034 D60 2.02039 0.00011 0.00059 0.00020 0.00079 2.02118 D61 -0.00012 0.00000 -0.00002 0.00007 0.00005 -0.00007 D62 -1.89297 0.00010 0.00046 0.00199 0.00246 -1.89052 D63 0.19827 0.00003 0.00022 0.00113 0.00134 0.19961 D64 2.27535 0.00010 0.00065 0.00187 0.00252 2.27787 D65 1.89315 -0.00010 -0.00044 -0.00209 -0.00253 1.89062 D66 -0.19807 -0.00003 -0.00019 -0.00124 -0.00143 -0.19950 D67 -2.27515 -0.00010 -0.00062 -0.00198 -0.00260 -2.27775 D68 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 D69 2.09998 -0.00003 0.00036 -0.00046 -0.00011 2.09987 D70 -2.10562 -0.00004 0.00030 -0.00042 -0.00012 -2.10574 D71 -2.09996 0.00003 -0.00034 0.00042 0.00009 -2.09987 D72 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 D73 2.07761 -0.00001 -0.00004 0.00001 -0.00003 2.07758 D74 2.10566 0.00004 -0.00028 0.00037 0.00009 2.10575 D75 -2.07755 0.00001 0.00007 -0.00008 -0.00001 -2.07756 D76 0.00004 0.00000 0.00001 -0.00004 -0.00002 0.00001 D77 -0.33095 -0.00008 -0.00045 -0.00190 -0.00236 -0.33331 D78 -2.40288 0.00011 -0.00015 -0.00007 -0.00022 -2.40310 D79 1.78317 -0.00003 -0.00014 -0.00159 -0.00173 1.78144 D80 0.33087 0.00008 0.00044 0.00195 0.00239 0.33326 D81 2.40278 -0.00011 0.00014 0.00012 0.00026 2.40304 D82 -1.78328 0.00003 0.00013 0.00165 0.00178 -1.78150 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012709 0.001800 NO RMS Displacement 0.002071 0.001200 NO Predicted change in Energy=-3.870322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792001 1.295657 -0.026595 2 6 0 -2.013887 0.669303 -0.666045 3 6 0 -2.013819 -0.670220 -0.665333 4 6 0 -0.791863 -1.295770 -0.025224 5 6 0 0.432956 -0.777728 -0.823668 6 6 0 0.432890 0.776900 -0.824466 7 1 0 0.405826 1.184599 -1.839698 8 1 0 -0.815981 -2.389356 -0.047189 9 1 0 0.405872 -1.186476 -1.838477 10 1 0 -0.816235 2.389217 -0.049713 11 6 0 -0.694328 -0.776584 1.436297 12 1 0 -1.540485 -1.167416 2.010101 13 6 0 -0.694409 0.778026 1.435477 14 1 0 0.215309 -1.175825 1.896630 15 1 0 -1.540606 1.169373 2.008871 16 1 0 0.215191 1.177847 1.895376 17 1 0 -2.819636 1.275033 -1.072455 18 1 0 -2.819505 -1.276465 -1.071101 19 6 0 2.296233 0.000234 0.306719 20 8 0 1.690889 -1.145000 -0.256066 21 8 0 1.690752 1.144870 -0.257155 22 1 0 3.364454 0.000171 0.057154 23 1 0 2.176913 0.000761 1.402994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514669 0.000000 3 C 2.401146 1.339523 0.000000 4 C 2.591428 2.401146 1.514671 0.000000 5 C 2.536685 2.847065 2.454248 1.551148 0.000000 6 C 1.551149 2.454260 2.847080 2.536684 1.554628 7 H 2.175882 2.738247 3.267134 3.298333 2.209928 8 H 3.685149 3.342656 2.184570 1.094073 2.181767 9 H 3.298303 3.267070 2.738191 2.175867 1.094370 10 H 1.094072 2.184568 3.342656 3.685149 3.491278 11 C 2.538459 2.872571 2.483792 1.554063 2.525512 12 H 3.282543 3.280152 2.762100 2.172432 3.475136 13 C 1.554066 2.483794 2.872571 2.538459 2.965646 14 H 3.289634 3.865374 3.433411 2.173087 2.757875 15 H 2.172436 2.762107 3.280152 3.282543 3.963511 16 H 2.173083 3.433407 3.865368 3.289627 3.356322 17 H 2.281568 1.086881 2.144551 3.437671 3.854228 18 H 3.437671 2.144552 1.086881 2.281570 3.299767 19 C 3.365473 4.468898 4.468886 3.365434 2.314044 20 O 3.489155 4.145496 3.757363 2.498015 1.428095 21 O 2.497991 3.757353 4.145481 3.489111 2.366299 22 H 4.354471 5.467842 5.467836 4.354448 3.158268 23 H 3.540470 4.721299 4.721274 3.540400 2.933505 6 7 8 9 10 6 C 0.000000 7 H 1.094371 0.000000 8 H 3.491277 4.180796 0.000000 9 H 2.209931 2.371076 2.479629 0.000000 10 H 2.181770 2.479633 4.778574 4.180766 0.000000 11 C 2.965633 3.973502 2.194667 3.478878 3.499340 12 H 3.963501 4.913354 2.500097 4.312797 4.173369 13 C 2.525499 3.478877 3.499341 3.973494 2.194668 14 H 3.356313 4.423578 2.512897 3.739980 4.190687 15 H 3.475128 4.312807 4.173369 4.913337 2.500100 16 H 2.757841 3.739942 4.190682 4.423578 2.512893 17 H 3.299782 3.316691 4.300413 4.129130 2.510184 18 H 3.854246 4.129205 2.510185 3.316627 4.300413 19 C 2.314052 3.095717 3.939704 3.095741 3.939763 20 O 2.366292 3.096176 2.806502 2.038875 4.338080 21 O 1.428097 2.038886 4.338035 3.096235 2.806495 22 H 3.158264 3.708692 4.816302 3.708740 4.816339 23 H 2.933527 3.879854 4.095498 3.879852 4.095609 11 12 13 14 15 11 C 0.000000 12 H 1.094524 0.000000 13 C 1.554609 2.197904 0.000000 14 H 1.094870 1.759477 2.204038 0.000000 15 H 2.197902 2.336789 1.094524 2.931858 0.000000 16 H 2.204037 2.931863 1.094869 2.353672 1.759482 17 H 3.875552 4.135691 3.324655 4.902353 3.337911 18 H 3.324651 3.337902 3.875551 4.245898 4.135690 19 C 3.289809 4.357214 3.289831 2.870744 4.357239 20 O 2.947725 3.946871 3.499856 2.610055 4.574803 21 O 3.499767 4.574714 2.947638 3.493042 3.946790 22 H 4.356500 5.407003 4.356512 3.831938 5.407018 23 H 2.974793 3.943636 2.974842 2.340068 3.943689 16 17 18 19 20 16 H 0.000000 17 H 4.245897 0.000000 18 H 4.902348 2.551499 0.000000 19 C 2.870773 5.449711 5.449690 0.000000 20 O 3.493137 5.183424 4.585326 1.412349 0.000000 21 O 2.609934 4.585331 5.183415 1.412357 2.289870 22 H 3.831949 6.414379 6.414367 1.096987 2.051912 23 H 2.340155 5.719888 5.719846 1.102749 2.073998 21 22 23 21 O 0.000000 22 H 2.051927 0.000000 23 H 2.073989 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797468 -1.295709 -0.028460 2 6 0 2.018660 -0.669702 -0.669572 3 6 0 2.018643 0.669821 -0.669492 4 6 0 0.797429 1.295719 -0.028310 5 6 0 -0.428303 0.777347 -0.825137 6 6 0 -0.428297 -0.777281 -0.825202 7 1 0 -0.402385 -1.185459 -1.840272 8 1 0 0.821563 2.389294 -0.050816 9 1 0 -0.402341 1.185616 -1.840168 10 1 0 0.821635 -2.389280 -0.051090 11 6 0 0.701510 0.777225 1.433564 12 1 0 1.548325 1.168295 2.006236 13 6 0 0.701533 -0.777385 1.433477 14 1 0 -0.207595 1.176717 1.894728 15 1 0 1.548357 -1.168494 2.006107 16 1 0 -0.207567 -1.176955 1.894583 17 1 0 2.823931 -1.275654 -1.076600 18 1 0 2.823896 1.275845 -1.076447 19 6 0 -2.290342 -0.000012 0.307703 20 8 0 -1.685586 1.144934 -0.256300 21 8 0 -1.685537 -1.144936 -0.256309 22 1 0 -3.358842 -0.000025 0.059335 23 1 0 -2.169794 -0.000026 1.403843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115195 1.1809867 1.0821695 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8652685583 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_products_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000584 0.000003 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879968 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070758 -0.000033433 -0.000026031 2 6 0.000068604 0.000045174 0.000037891 3 6 0.000069620 -0.000045606 0.000038398 4 6 -0.000071504 0.000032621 -0.000026713 5 6 0.000051026 -0.000087106 -0.000019960 6 6 0.000050401 0.000087943 -0.000018306 7 1 0.000019424 -0.000013162 0.000028307 8 1 0.000000120 0.000013477 0.000003709 9 1 0.000019808 0.000013950 0.000027895 10 1 0.000000196 -0.000013310 0.000003716 11 6 -0.000002633 0.000059231 0.000022423 12 1 0.000010359 -0.000010586 0.000020235 13 6 -0.000003224 -0.000059312 0.000020988 14 1 -0.000043421 -0.000008815 -0.000010114 15 1 0.000010347 0.000010990 0.000020342 16 1 -0.000043426 0.000008903 -0.000009454 17 1 0.000000715 0.000009044 -0.000004514 18 1 0.000000638 -0.000008966 -0.000004604 19 6 0.000228145 0.000002458 0.000209198 20 8 -0.000071062 -0.000091560 -0.000084446 21 8 -0.000068946 0.000088347 -0.000086916 22 1 -0.000094202 0.000000438 -0.000025627 23 1 -0.000060227 -0.000000717 -0.000116415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228145 RMS 0.000057907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109999 RMS 0.000024807 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.82D-06 DEPred=-3.87D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2987D-02 Trust test= 9.86D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01252 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05186 0.05195 0.05830 0.06550 0.06911 Eigenvalues --- 0.07441 0.07645 0.07762 0.07817 0.08173 Eigenvalues --- 0.08772 0.08874 0.09297 0.10262 0.10343 Eigenvalues --- 0.11814 0.11994 0.12223 0.14563 0.15988 Eigenvalues --- 0.16320 0.19028 0.20641 0.23366 0.24195 Eigenvalues --- 0.25471 0.25787 0.27741 0.27808 0.28781 Eigenvalues --- 0.29801 0.32401 0.32905 0.32933 0.32941 Eigenvalues --- 0.33155 0.33159 0.33288 0.33355 0.33848 Eigenvalues --- 0.34720 0.35328 0.36081 0.36215 0.36713 Eigenvalues --- 0.37081 0.39338 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.01703024D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01537 -0.01521 -0.00818 0.00802 Iteration 1 RMS(Cart)= 0.00022216 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R2 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R3 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R4 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R5 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R6 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R7 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R8 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R9 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R12 2.93782 0.00007 -0.00001 0.00035 0.00033 2.93816 R13 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R14 2.69871 -0.00005 0.00011 -0.00027 -0.00016 2.69854 R15 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R16 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R17 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R18 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R19 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R20 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R21 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R22 2.66895 0.00009 0.00013 0.00019 0.00032 2.66927 R23 2.66897 0.00009 0.00013 0.00018 0.00031 2.66928 R24 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07275 R25 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 A1 1.85623 0.00000 0.00005 -0.00013 -0.00008 1.85615 A2 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A3 1.88610 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A4 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A5 1.89963 0.00004 -0.00001 0.00026 0.00025 1.89988 A6 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93275 A7 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A8 2.12403 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A9 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A10 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A11 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A12 2.12403 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A13 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A14 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A15 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A16 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A17 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A18 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A19 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A20 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A21 1.98784 0.00001 0.00001 0.00011 0.00012 1.98795 A22 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A23 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A24 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86935 A25 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.91034 0.00001 0.00002 0.00009 0.00011 1.91045 A27 1.98781 0.00001 0.00001 0.00012 0.00013 1.98794 A28 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95306 A29 1.83115 0.00002 0.00002 0.00002 0.00004 1.83119 A30 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A31 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A32 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A33 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A34 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A35 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A36 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A37 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A38 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A39 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A40 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A41 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A42 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A43 1.89055 0.00000 -0.00004 0.00002 -0.00002 1.89053 A44 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90344 A45 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A46 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A47 1.92850 -0.00002 -0.00004 -0.00018 -0.00022 1.92828 A48 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A49 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A50 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 D1 1.02902 0.00002 0.00000 0.00020 0.00020 1.02922 D2 -2.12768 0.00002 0.00005 0.00028 0.00033 -2.12736 D3 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D4 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02356 D5 -1.00823 -0.00001 -0.00002 -0.00002 -0.00004 -1.00827 D6 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D7 -0.97516 0.00000 0.00000 -0.00013 -0.00013 -0.97529 D8 1.17201 -0.00001 0.00009 -0.00021 -0.00012 1.17189 D9 -3.01924 -0.00002 -0.00002 -0.00017 -0.00019 -3.01943 D10 -3.11037 0.00000 0.00000 -0.00006 -0.00006 -3.11044 D11 -0.96320 0.00000 0.00009 -0.00014 -0.00006 -0.96326 D12 1.12873 -0.00001 -0.00002 -0.00010 -0.00012 1.12861 D13 1.05302 -0.00001 0.00002 -0.00010 -0.00008 1.05294 D14 -3.08299 -0.00001 0.00011 -0.00018 -0.00007 -3.08306 D15 -0.99106 -0.00002 0.00001 -0.00014 -0.00013 -0.99119 D16 0.95633 0.00000 0.00002 0.00000 0.00002 0.95636 D17 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D18 3.08728 0.00001 0.00008 0.00006 0.00013 3.08741 D19 -1.05259 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D20 3.11001 -0.00001 -0.00002 -0.00013 -0.00015 3.10986 D21 1.07836 0.00001 0.00003 0.00008 0.00011 1.07847 D22 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D23 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D24 -1.03276 0.00000 0.00005 0.00001 0.00006 -1.03270 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.12610 0.00000 0.00005 0.00008 0.00013 3.12624 D27 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12623 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D30 -3.13291 0.00000 0.00000 -0.00011 -0.00011 -3.13302 D31 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D32 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D33 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D34 -2.11824 0.00001 -0.00003 -0.00006 -0.00010 -2.11834 D35 0.97521 0.00000 0.00000 0.00010 0.00010 0.97532 D36 -1.17196 0.00001 -0.00009 0.00018 0.00009 -1.17186 D37 3.01930 0.00002 0.00002 0.00013 0.00015 3.01946 D38 3.11041 0.00000 0.00000 0.00004 0.00004 3.11045 D39 0.96324 0.00000 -0.00009 0.00012 0.00003 0.96328 D40 -1.12868 0.00001 0.00002 0.00007 0.00009 -1.12859 D41 -1.05297 0.00001 -0.00002 0.00007 0.00005 -1.05292 D42 3.08305 0.00001 -0.00011 0.00015 0.00004 3.08309 D43 0.99112 0.00002 0.00000 0.00010 0.00010 0.99122 D44 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D45 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D46 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D47 -3.11002 0.00001 0.00002 0.00014 0.00016 -3.10986 D48 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D49 -1.07838 -0.00001 -0.00003 -0.00007 -0.00010 -1.07848 D50 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D51 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D52 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D53 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D54 -2.12170 0.00000 -0.00006 0.00001 -0.00005 -2.12174 D55 2.14024 0.00001 0.00001 0.00012 0.00014 2.14037 D56 2.12161 0.00000 0.00006 0.00003 0.00009 2.12170 D57 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 D58 -2.02131 0.00001 0.00007 0.00014 0.00021 -2.02109 D59 -2.14034 -0.00001 -0.00001 -0.00007 -0.00008 -2.14042 D60 2.02118 -0.00001 -0.00007 -0.00008 -0.00015 2.02103 D61 -0.00007 0.00000 0.00000 0.00004 0.00003 -0.00003 D62 -1.89052 0.00001 -0.00003 0.00033 0.00030 -1.89021 D63 0.19961 0.00000 -0.00003 0.00028 0.00026 0.19987 D64 2.27787 0.00000 0.00001 0.00019 0.00020 2.27807 D65 1.89062 -0.00001 0.00003 -0.00038 -0.00036 1.89026 D66 -0.19950 0.00000 0.00003 -0.00034 -0.00031 -0.19981 D67 -2.27775 0.00000 -0.00001 -0.00025 -0.00026 -2.27801 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10004 D70 -2.10574 0.00000 -0.00006 0.00006 0.00000 -2.10574 D71 -2.09987 -0.00001 0.00005 -0.00021 -0.00017 -2.10004 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07758 -0.00001 -0.00002 -0.00015 -0.00017 2.07741 D74 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D75 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07741 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 -0.33331 0.00000 0.00006 -0.00053 -0.00047 -0.33378 D78 -2.40310 0.00002 0.00021 -0.00043 -0.00021 -2.40331 D79 1.78144 -0.00004 -0.00004 -0.00085 -0.00090 1.78054 D80 0.33326 0.00000 -0.00006 0.00055 0.00049 0.33375 D81 2.40304 -0.00002 -0.00021 0.00046 0.00024 2.40328 D82 -1.78150 0.00004 0.00004 0.00088 0.00093 -1.78057 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001439 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-2.382784D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5511 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5541 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3395 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,18) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5511 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5541 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5546 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0944 -DE/DX = 0.0 ! ! R14 R(5,20) 1.4281 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0944 -DE/DX = 0.0 ! ! R16 R(6,21) 1.4281 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0945 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5546 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0949 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0949 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4123 -DE/DX = 0.0001 ! ! R23 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(19,22) 1.097 -DE/DX = -0.0001 ! ! R25 R(19,23) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 106.3542 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.7396 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.0653 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.9317 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.8409 -DE/DX = 0.0 ! ! A6 A(10,1,13) 110.7442 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4099 -DE/DX = 0.0 ! ! A8 A(1,2,17) 121.6977 -DE/DX = 0.0 ! ! A9 A(3,2,17) 123.8863 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4097 -DE/DX = 0.0 ! ! A11 A(2,3,18) 123.8865 -DE/DX = 0.0 ! ! A12 A(4,3,18) 121.6977 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.3534 -DE/DX = 0.0 ! ! A14 A(3,4,8) 112.7395 -DE/DX = 0.0 ! ! A15 A(3,4,11) 108.0652 -DE/DX = 0.0 ! ! A16 A(5,4,8) 109.9316 -DE/DX = 0.0 ! ! A17 A(5,4,11) 108.8419 -DE/DX = 0.0 ! ! A18 A(8,4,11) 110.7443 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.5241 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.4534 -DE/DX = 0.0 ! ! A21 A(4,5,20) 113.8948 -DE/DX = 0.0 ! ! A22 A(6,5,9) 111.9022 -DE/DX = 0.0 ! ! A23 A(6,5,20) 104.9169 -DE/DX = 0.0 ! ! A24 A(9,5,20) 107.1157 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.5241 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.4545 -DE/DX = 0.0 ! ! A27 A(1,6,21) 113.8929 -DE/DX = 0.0 ! ! A28 A(5,6,7) 111.9019 -DE/DX = 0.0 ! ! A29 A(5,6,21) 104.9172 -DE/DX = 0.0 ! ! A30 A(7,6,21) 107.1164 -DE/DX = 0.0 ! ! A31 A(4,11,12) 108.9787 -DE/DX = 0.0 ! ! A32 A(4,11,13) 109.4864 -DE/DX = 0.0 ! ! A33 A(4,11,14) 109.0098 -DE/DX = 0.0 ! ! A34 A(12,11,13) 110.9354 -DE/DX = 0.0 ! ! A35 A(12,11,14) 106.9576 -DE/DX = 0.0 ! ! A36 A(13,11,14) 111.4022 -DE/DX = 0.0 ! ! A37 A(1,13,11) 109.4863 -DE/DX = 0.0 ! ! A38 A(1,13,15) 108.9789 -DE/DX = 0.0 ! ! A39 A(1,13,16) 109.0093 -DE/DX = 0.0 ! ! A40 A(11,13,15) 110.9354 -DE/DX = 0.0 ! ! A41 A(11,13,16) 111.4022 -DE/DX = 0.0 ! ! A42 A(15,13,16) 106.9581 -DE/DX = 0.0 ! ! A43 A(20,19,21) 108.3205 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.0667 -DE/DX = 0.0 ! ! A45 A(20,19,23) 110.4963 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.0673 -DE/DX = 0.0 ! ! A47 A(21,19,23) 110.495 -DE/DX = 0.0 ! ! A48 A(22,19,23) 109.3617 -DE/DX = 0.0001 ! ! A49 A(5,20,19) 109.1096 -DE/DX = 0.0 ! ! A50 A(6,21,19) 109.1096 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 58.9586 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -121.9073 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 179.5031 -DE/DX = 0.0 ! ! D4 D(10,1,2,17) -1.3629 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -57.7676 -DE/DX = 0.0 ! ! D6 D(13,1,2,17) 121.3665 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -55.8728 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 67.1512 -DE/DX = 0.0 ! ! D9 D(2,1,6,21) -172.9898 -DE/DX = 0.0 ! ! D10 D(10,1,6,5) -178.2113 -DE/DX = 0.0 ! ! D11 D(10,1,6,7) -55.1873 -DE/DX = 0.0 ! ! D12 D(10,1,6,21) 64.6717 -DE/DX = 0.0 ! ! D13 D(13,1,6,5) 60.3335 -DE/DX = 0.0 ! ! D14 D(13,1,6,7) -176.6424 -DE/DX = 0.0 ! ! D15 D(13,1,6,21) -56.7835 -DE/DX = 0.0 ! ! D16 D(2,1,13,11) 54.7939 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) -66.7068 -DE/DX = 0.0 ! ! D18 D(2,1,13,16) 176.8882 -DE/DX = 0.0 ! ! D19 D(6,1,13,11) -60.309 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) 178.1904 -DE/DX = 0.0 ! ! D21 D(6,1,13,16) 61.7854 -DE/DX = 0.0 ! ! D22 D(10,1,13,11) 178.7331 -DE/DX = 0.0 ! ! D23 D(10,1,13,15) 57.2324 -DE/DX = 0.0 ! ! D24 D(10,1,13,16) -59.1725 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) 179.1125 -DE/DX = 0.0 ! ! D27 D(17,2,3,4) -179.1128 -DE/DX = 0.0 ! ! D28 D(17,2,3,18) 0.0001 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -58.9588 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) -179.5026 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) 57.7681 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) 121.9067 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) 1.363 -DE/DX = 0.0 ! ! D34 D(18,3,4,11) -121.3664 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 55.8756 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -67.1481 -DE/DX = 0.0 ! ! D37 D(3,4,5,20) 172.9933 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) 178.2135 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) 55.1898 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) -64.6688 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) -60.3307 -DE/DX = 0.0 ! ! D42 D(11,4,5,9) 176.6456 -DE/DX = 0.0 ! ! D43 D(11,4,5,20) 56.787 -DE/DX = 0.0 ! ! D44 D(3,4,11,12) 66.7067 -DE/DX = 0.0 ! ! D45 D(3,4,11,13) -54.794 -DE/DX = 0.0 ! ! D46 D(3,4,11,14) -176.8888 -DE/DX = 0.0 ! ! D47 D(5,4,11,12) -178.191 -DE/DX = 0.0 ! ! D48 D(5,4,11,13) 60.3083 -DE/DX = 0.0 ! ! D49 D(5,4,11,14) -61.7865 -DE/DX = 0.0 ! ! D50 D(8,4,11,12) -57.2324 -DE/DX = 0.0 ! ! D51 D(8,4,11,13) -178.7331 -DE/DX = 0.0 ! ! D52 D(8,4,11,14) 59.1721 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -0.0019 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -121.5642 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 122.6266 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 121.5592 -DE/DX = 0.0 ! ! D57 D(9,5,6,7) -0.0031 -DE/DX = 0.0 ! ! D58 D(9,5,6,21) -115.8123 -DE/DX = 0.0 ! ! D59 D(20,5,6,1) -122.6325 -DE/DX = 0.0 ! ! D60 D(20,5,6,7) 115.8053 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) -0.004 -DE/DX = 0.0 ! ! D62 D(4,5,20,19) -108.3187 -DE/DX = 0.0 ! ! D63 D(6,5,20,19) 11.437 -DE/DX = 0.0 ! ! D64 D(9,5,20,19) 130.5121 -DE/DX = 0.0 ! ! D65 D(1,6,21,19) 108.3245 -DE/DX = 0.0 ! ! D66 D(5,6,21,19) -11.4304 -DE/DX = 0.0 ! ! D67 D(7,6,21,19) -130.5056 -DE/DX = 0.0 ! ! D68 D(4,11,13,1) 0.0001 -DE/DX = 0.0 ! ! D69 D(4,11,13,15) 120.3139 -DE/DX = 0.0 ! ! D70 D(4,11,13,16) -120.6498 -DE/DX = 0.0 ! ! D71 D(12,11,13,1) -120.3137 -DE/DX = 0.0 ! ! D72 D(12,11,13,15) 0.0001 -DE/DX = 0.0 ! ! D73 D(12,11,13,16) 119.0364 -DE/DX = 0.0 ! ! D74 D(14,11,13,1) 120.6507 -DE/DX = 0.0 ! ! D75 D(14,11,13,15) -119.0355 -DE/DX = 0.0 ! ! D76 D(14,11,13,16) 0.0008 -DE/DX = 0.0 ! ! D77 D(21,19,20,5) -19.0973 -DE/DX = 0.0 ! ! D78 D(22,19,20,5) -137.6874 -DE/DX = 0.0 ! ! D79 D(23,19,20,5) 102.0688 -DE/DX = 0.0 ! ! D80 D(20,19,21,6) 19.0945 -DE/DX = 0.0 ! ! D81 D(22,19,21,6) 137.6842 -DE/DX = 0.0 ! ! D82 D(23,19,21,6) -102.0724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792001 1.295657 -0.026595 2 6 0 -2.013887 0.669303 -0.666045 3 6 0 -2.013819 -0.670220 -0.665333 4 6 0 -0.791863 -1.295770 -0.025224 5 6 0 0.432956 -0.777728 -0.823668 6 6 0 0.432890 0.776900 -0.824466 7 1 0 0.405826 1.184599 -1.839698 8 1 0 -0.815981 -2.389356 -0.047189 9 1 0 0.405872 -1.186476 -1.838477 10 1 0 -0.816235 2.389217 -0.049713 11 6 0 -0.694328 -0.776584 1.436297 12 1 0 -1.540485 -1.167416 2.010101 13 6 0 -0.694409 0.778026 1.435477 14 1 0 0.215309 -1.175825 1.896630 15 1 0 -1.540606 1.169373 2.008871 16 1 0 0.215191 1.177847 1.895376 17 1 0 -2.819636 1.275033 -1.072455 18 1 0 -2.819505 -1.276465 -1.071101 19 6 0 2.296233 0.000234 0.306719 20 8 0 1.690889 -1.145000 -0.256066 21 8 0 1.690752 1.144870 -0.257155 22 1 0 3.364454 0.000171 0.057154 23 1 0 2.176913 0.000761 1.402994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514669 0.000000 3 C 2.401146 1.339523 0.000000 4 C 2.591428 2.401146 1.514671 0.000000 5 C 2.536685 2.847065 2.454248 1.551148 0.000000 6 C 1.551149 2.454260 2.847080 2.536684 1.554628 7 H 2.175882 2.738247 3.267134 3.298333 2.209928 8 H 3.685149 3.342656 2.184570 1.094073 2.181767 9 H 3.298303 3.267070 2.738191 2.175867 1.094370 10 H 1.094072 2.184568 3.342656 3.685149 3.491278 11 C 2.538459 2.872571 2.483792 1.554063 2.525512 12 H 3.282543 3.280152 2.762100 2.172432 3.475136 13 C 1.554066 2.483794 2.872571 2.538459 2.965646 14 H 3.289634 3.865374 3.433411 2.173087 2.757875 15 H 2.172436 2.762107 3.280152 3.282543 3.963511 16 H 2.173083 3.433407 3.865368 3.289627 3.356322 17 H 2.281568 1.086881 2.144551 3.437671 3.854228 18 H 3.437671 2.144552 1.086881 2.281570 3.299767 19 C 3.365473 4.468898 4.468886 3.365434 2.314044 20 O 3.489155 4.145496 3.757363 2.498015 1.428095 21 O 2.497991 3.757353 4.145481 3.489111 2.366299 22 H 4.354471 5.467842 5.467836 4.354448 3.158268 23 H 3.540470 4.721299 4.721274 3.540400 2.933505 6 7 8 9 10 6 C 0.000000 7 H 1.094371 0.000000 8 H 3.491277 4.180796 0.000000 9 H 2.209931 2.371076 2.479629 0.000000 10 H 2.181770 2.479633 4.778574 4.180766 0.000000 11 C 2.965633 3.973502 2.194667 3.478878 3.499340 12 H 3.963501 4.913354 2.500097 4.312797 4.173369 13 C 2.525499 3.478877 3.499341 3.973494 2.194668 14 H 3.356313 4.423578 2.512897 3.739980 4.190687 15 H 3.475128 4.312807 4.173369 4.913337 2.500100 16 H 2.757841 3.739942 4.190682 4.423578 2.512893 17 H 3.299782 3.316691 4.300413 4.129130 2.510184 18 H 3.854246 4.129205 2.510185 3.316627 4.300413 19 C 2.314052 3.095717 3.939704 3.095741 3.939763 20 O 2.366292 3.096176 2.806502 2.038875 4.338080 21 O 1.428097 2.038886 4.338035 3.096235 2.806495 22 H 3.158264 3.708692 4.816302 3.708740 4.816339 23 H 2.933527 3.879854 4.095498 3.879852 4.095609 11 12 13 14 15 11 C 0.000000 12 H 1.094524 0.000000 13 C 1.554609 2.197904 0.000000 14 H 1.094870 1.759477 2.204038 0.000000 15 H 2.197902 2.336789 1.094524 2.931858 0.000000 16 H 2.204037 2.931863 1.094869 2.353672 1.759482 17 H 3.875552 4.135691 3.324655 4.902353 3.337911 18 H 3.324651 3.337902 3.875551 4.245898 4.135690 19 C 3.289809 4.357214 3.289831 2.870744 4.357239 20 O 2.947725 3.946871 3.499856 2.610055 4.574803 21 O 3.499767 4.574714 2.947638 3.493042 3.946790 22 H 4.356500 5.407003 4.356512 3.831938 5.407018 23 H 2.974793 3.943636 2.974842 2.340068 3.943689 16 17 18 19 20 16 H 0.000000 17 H 4.245897 0.000000 18 H 4.902348 2.551499 0.000000 19 C 2.870773 5.449711 5.449690 0.000000 20 O 3.493137 5.183424 4.585326 1.412349 0.000000 21 O 2.609934 4.585331 5.183415 1.412357 2.289870 22 H 3.831949 6.414379 6.414367 1.096987 2.051912 23 H 2.340155 5.719888 5.719846 1.102749 2.073998 21 22 23 21 O 0.000000 22 H 2.051927 0.000000 23 H 2.073989 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797468 -1.295709 -0.028460 2 6 0 2.018660 -0.669702 -0.669572 3 6 0 2.018643 0.669821 -0.669492 4 6 0 0.797429 1.295719 -0.028310 5 6 0 -0.428303 0.777347 -0.825137 6 6 0 -0.428297 -0.777281 -0.825202 7 1 0 -0.402385 -1.185459 -1.840272 8 1 0 0.821563 2.389294 -0.050816 9 1 0 -0.402341 1.185616 -1.840168 10 1 0 0.821635 -2.389280 -0.051090 11 6 0 0.701510 0.777225 1.433564 12 1 0 1.548325 1.168295 2.006236 13 6 0 0.701533 -0.777385 1.433477 14 1 0 -0.207595 1.176717 1.894728 15 1 0 1.548357 -1.168494 2.006107 16 1 0 -0.207567 -1.176955 1.894583 17 1 0 2.823931 -1.275654 -1.076600 18 1 0 2.823896 1.275845 -1.076447 19 6 0 -2.290342 -0.000012 0.307703 20 8 0 -1.685586 1.144934 -0.256300 21 8 0 -1.685537 -1.144936 -0.256309 22 1 0 -3.358842 -0.000025 0.059335 23 1 0 -2.169794 -0.000026 1.403843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115195 1.1809867 1.0821695 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74327 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21618 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82177 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15597 4.01868 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070541 0.345821 -0.051476 0.009583 -0.048199 0.347120 2 C 0.345821 4.978389 0.654523 -0.051475 -0.017402 -0.033693 3 C -0.051476 0.654523 4.978399 0.345815 -0.033693 -0.017403 4 C 0.009583 -0.051475 0.345815 5.070549 0.347119 -0.048200 5 C -0.048199 -0.017402 -0.033693 0.347119 4.895956 0.330848 6 C 0.347120 -0.033693 -0.017403 -0.048200 0.330848 4.895962 7 H -0.063393 0.002431 0.001584 0.003266 -0.036500 0.375347 8 H -0.000011 0.006776 -0.035311 0.370090 -0.036974 0.005517 9 H 0.003265 0.001584 0.002431 -0.063395 0.375348 -0.036498 10 H 0.370090 -0.035312 0.006776 -0.000011 0.005516 -0.036973 11 C -0.039857 -0.033367 -0.025714 0.345632 -0.025786 -0.024581 12 H 0.001613 0.002125 -0.004798 -0.030500 0.004510 0.000201 13 C 0.345633 -0.025714 -0.033367 -0.039856 -0.024581 -0.025787 14 H 0.001503 0.000880 0.005132 -0.033509 -0.009895 0.002526 15 H -0.030501 -0.004797 0.002125 0.001613 0.000201 0.004510 16 H -0.033509 0.005132 0.000880 0.001503 0.002526 -0.009896 17 H -0.041981 0.366283 -0.047070 0.005507 0.000008 0.002221 18 H 0.005506 -0.047069 0.366283 -0.041981 0.002220 0.000008 19 C 0.001078 -0.000127 -0.000127 0.001076 -0.057770 -0.057770 20 O -0.001098 0.000846 0.002474 -0.045177 0.227047 -0.032037 21 O -0.045180 0.002474 0.000846 -0.001099 -0.032035 0.227045 22 H -0.000426 0.000015 0.000015 -0.000426 0.002829 0.002828 23 H 0.002674 -0.000110 -0.000110 0.002674 0.002013 0.002015 7 8 9 10 11 12 1 C -0.063393 -0.000011 0.003265 0.370090 -0.039857 0.001613 2 C 0.002431 0.006776 0.001584 -0.035312 -0.033367 0.002125 3 C 0.001584 -0.035311 0.002431 0.006776 -0.025714 -0.004798 4 C 0.003266 0.370090 -0.063395 -0.000011 0.345632 -0.030500 5 C -0.036500 -0.036974 0.375348 0.005516 -0.025786 0.004510 6 C 0.375347 0.005517 -0.036498 -0.036973 -0.024581 0.000201 7 H 0.615016 -0.000168 -0.006016 -0.004994 0.000110 0.000008 8 H -0.000168 0.610101 -0.004994 0.000000 -0.040577 -0.002393 9 H -0.006016 -0.004994 0.615013 -0.000168 0.006121 -0.000159 10 H -0.004994 0.000000 -0.000168 0.610101 0.005162 -0.000145 11 C 0.000110 -0.040577 0.006121 0.005162 5.086297 0.368588 12 H 0.000008 -0.002393 -0.000159 -0.000145 0.368588 0.591212 13 C 0.006121 0.005162 0.000110 -0.040577 0.357693 -0.030335 14 H -0.000040 -0.001200 0.000255 -0.000134 0.362107 -0.035696 15 H -0.000159 -0.000145 0.000008 -0.002393 -0.030335 -0.010652 16 H 0.000255 -0.000134 -0.000040 -0.001200 -0.032807 0.004162 17 H 0.000333 -0.000131 0.000010 -0.005881 -0.000176 -0.000003 18 H 0.000010 -0.005881 0.000333 -0.000131 0.003483 0.000493 19 C 0.005693 -0.000360 0.005694 -0.000360 0.000602 0.000015 20 O 0.002697 0.000839 -0.042461 -0.000074 -0.001634 0.000158 21 O -0.042461 -0.000074 0.002697 0.000839 0.000883 -0.000019 22 H 0.000248 -0.000002 0.000248 -0.000002 0.000148 -0.000002 23 H -0.000608 0.000073 -0.000608 0.000073 -0.001133 0.000022 13 14 15 16 17 18 1 C 0.345633 0.001503 -0.030501 -0.033509 -0.041981 0.005506 2 C -0.025714 0.000880 -0.004797 0.005132 0.366283 -0.047069 3 C -0.033367 0.005132 0.002125 0.000880 -0.047070 0.366283 4 C -0.039856 -0.033509 0.001613 0.001503 0.005507 -0.041981 5 C -0.024581 -0.009895 0.000201 0.002526 0.000008 0.002220 6 C -0.025787 0.002526 0.004510 -0.009896 0.002221 0.000008 7 H 0.006121 -0.000040 -0.000159 0.000255 0.000333 0.000010 8 H 0.005162 -0.001200 -0.000145 -0.000134 -0.000131 -0.005881 9 H 0.000110 0.000255 0.000008 -0.000040 0.000010 0.000333 10 H -0.040577 -0.000134 -0.002393 -0.001200 -0.005881 -0.000131 11 C 0.357693 0.362107 -0.030335 -0.032807 -0.000176 0.003483 12 H -0.030335 -0.035696 -0.010652 0.004162 -0.000003 0.000493 13 C 5.086298 -0.032808 0.368588 0.362107 0.003483 -0.000176 14 H -0.032808 0.587263 0.004162 -0.009996 0.000019 -0.000181 15 H 0.368588 0.004162 0.591212 -0.035695 0.000493 -0.000003 16 H 0.362107 -0.009996 -0.035695 0.587256 -0.000181 0.000019 17 H 0.003483 0.000019 0.000493 -0.000181 0.592961 -0.006582 18 H -0.000176 -0.000181 -0.000003 0.000019 -0.006582 0.592960 19 C 0.000602 -0.000480 0.000015 -0.000480 0.000001 0.000001 20 O 0.000883 0.009462 -0.000019 -0.000389 0.000003 -0.000051 21 O -0.001635 -0.000390 0.000158 0.009465 -0.000051 0.000003 22 H 0.000148 0.000119 -0.000002 0.000119 0.000000 0.000000 23 H -0.001133 0.000190 0.000022 0.000190 0.000000 0.000000 19 20 21 22 23 1 C 0.001078 -0.001098 -0.045180 -0.000426 0.002674 2 C -0.000127 0.000846 0.002474 0.000015 -0.000110 3 C -0.000127 0.002474 0.000846 0.000015 -0.000110 4 C 0.001076 -0.045177 -0.001099 -0.000426 0.002674 5 C -0.057770 0.227047 -0.032035 0.002829 0.002013 6 C -0.057770 -0.032037 0.227045 0.002828 0.002015 7 H 0.005693 0.002697 -0.042461 0.000248 -0.000608 8 H -0.000360 0.000839 -0.000074 -0.000002 0.000073 9 H 0.005694 -0.042461 0.002697 0.000248 -0.000608 10 H -0.000360 -0.000074 0.000839 -0.000002 0.000073 11 C 0.000602 -0.001634 0.000883 0.000148 -0.001133 12 H 0.000015 0.000158 -0.000019 -0.000002 0.000022 13 C 0.000602 0.000883 -0.001635 0.000148 -0.001133 14 H -0.000480 0.009462 -0.000390 0.000119 0.000190 15 H 0.000015 -0.000019 0.000158 -0.000002 0.000022 16 H -0.000480 -0.000389 0.009465 0.000119 0.000190 17 H 0.000001 0.000003 -0.000051 0.000000 0.000000 18 H 0.000001 -0.000051 0.000003 0.000000 0.000000 19 C 4.641950 0.264210 0.264204 0.373221 0.352792 20 O 0.264210 8.257470 -0.048505 -0.033604 -0.053401 21 O 0.264204 -0.048505 8.257483 -0.033602 -0.053403 22 H 0.373221 -0.033604 -0.033602 0.617905 -0.073485 23 H 0.352792 -0.053401 -0.053403 -0.073485 0.701770 Mulliken charges: 1 1 C -0.148797 2 C -0.118213 3 C -0.118216 4 C -0.148797 5 C 0.126692 6 C 0.126690 7 H 0.141223 8 H 0.129800 9 H 0.141224 10 H 0.129800 11 C -0.280859 12 H 0.141595 13 C -0.280857 14 H 0.150710 15 H 0.141594 16 H 0.150714 17 H 0.130734 18 H 0.130734 19 C 0.206320 20 O -0.507639 21 O -0.507644 22 H 0.143706 23 H 0.119484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018996 2 C 0.012521 3 C 0.012518 4 C -0.018997 5 C 0.267916 6 C 0.267913 11 C 0.011446 13 C 0.011451 19 C 0.469511 20 O -0.507639 21 O -0.507644 Electronic spatial extent (au): = 1323.8372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3955 Y= 0.0000 Z= 0.1068 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4594 YY= -66.6804 ZZ= -63.5026 XY= 0.0001 XZ= -2.2494 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4214 YY= -1.7996 ZZ= 1.3782 XY= 0.0001 XZ= -2.2494 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0234 YYY= 0.0006 ZZZ= -2.8508 XYY= 8.7965 XXY= -0.0004 XXZ= 1.5941 XZZ= -5.9710 YZZ= -0.0002 YYZ= -2.2179 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7040 YYYY= -446.1387 ZZZZ= -383.2089 XXXY= 0.0017 XXXZ= -18.3442 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= 7.7470 ZZZY= 0.0006 XXYY= -234.1637 XXZZ= -209.6010 YYZZ= -135.7998 XXYZ= 0.0002 YYXZ= -4.0964 ZZXY= -0.0005 N-N= 6.768652685583D+02 E-N=-2.518922770696D+03 KE= 4.960157457252D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C9H12O2|WM1415|12- Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Optimisation exo product using higher 6-31g(d) b3lyp calcul ation level||0,1|C,-0.7920006782,1.2956574693,-0.0265951058|C,-2.01388 66086,0.669302687,-0.6660446582|C,-2.0138190194,-0.6702197207,-0.66533 34049|C,-0.7918633067,-1.2957698075,-0.0252243858|C,0.4329557749,-0.77 77280404,-0.823667924|C,0.4328900582,0.7769001973,-0.8244655621|H,0.40 58256436,1.1845992394,-1.8396976634|H,-0.8159814849,-2.3893560086,-0.0 47188765|H,0.4058718891,-1.1864762311,-1.8384767925|H,-0.8162346629,2. 3892169252,-0.0497133686|C,-0.6943275567,-0.7765835209,1.4362969192|H, -1.5404849429,-1.1674159137,2.010101054|C,-0.694408941,0.7780257053,1. 4354768964|H,0.2153092951,-1.1758248389,1.8966303512|H,-1.5406058484,1 .1693729393,2.0088706159|H,0.2151913362,1.1778471732,1.8953760653|H,-2 .8196358169,1.2750332665,-1.0724550557|H,-2.8195045908,-1.2764654128,- 1.0711009954|C,2.2962326091,0.0002340317,0.3067193864|O,1.690888835,-1 .1449996211,-0.2560664167|O,1.6907524276,1.1448696343,-0.2571547408|H, 3.3644538905,0.0001705658,0.0571541721|H,2.1769127281,0.0007607215,1.4 029936385||Version=EM64W-G09RevD.01|State=1-A|HF=-500.58488|RMSD=8.164 e-009|RMSF=5.791e-005|Dipole=-0.5489869,-0.000018,0.0426479|Quadrupole =0.3170583,-1.3379623,1.020904,0.000944,1.6731826,0.0011263|PG=C01 [X( C9H12O2)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 4 minutes 32.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 13:07:34 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_products_B3LYP_opt.chk" ---------------------------------------------------------------------- Optimisation exo product using higher 6-31g(d) b3lyp calculation level ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7920006782,1.2956574693,-0.0265951058 C,0,-2.0138866086,0.669302687,-0.6660446582 C,0,-2.0138190194,-0.6702197207,-0.6653334049 C,0,-0.7918633067,-1.2957698075,-0.0252243858 C,0,0.4329557749,-0.7777280404,-0.823667924 C,0,0.4328900582,0.7769001973,-0.8244655621 H,0,0.4058256436,1.1845992394,-1.8396976634 H,0,-0.8159814849,-2.3893560086,-0.047188765 H,0,0.4058718891,-1.1864762311,-1.8384767925 H,0,-0.8162346629,2.3892169252,-0.0497133686 C,0,-0.6943275567,-0.7765835209,1.4362969192 H,0,-1.5404849429,-1.1674159137,2.010101054 C,0,-0.694408941,0.7780257053,1.4354768964 H,0,0.2153092951,-1.1758248389,1.8966303512 H,0,-1.5406058484,1.1693729393,2.0088706159 H,0,0.2151913362,1.1778471732,1.8953760653 H,0,-2.8196358169,1.2750332665,-1.0724550557 H,0,-2.8195045908,-1.2764654128,-1.0711009954 C,0,2.2962326091,0.0002340317,0.3067193864 O,0,1.690888835,-1.1449996211,-0.2560664167 O,0,1.6907524276,1.1448696343,-0.2571547408 H,0,3.3644538905,0.0001705658,0.0571541721 H,0,2.1769127281,0.0007607215,1.4029936385 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5511 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5541 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3395 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5511 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.5541 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5546 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0944 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4123 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 106.3542 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 112.7396 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.0653 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.9317 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.8409 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 110.7442 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.4099 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 121.6977 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 123.8863 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.4097 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 123.8865 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 121.6977 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 106.3534 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 112.7395 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 108.0652 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 109.9316 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 108.8419 calculate D2E/DX2 analytically ! ! A18 A(8,4,11) 110.7443 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.5241 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 109.4534 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 113.8948 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 111.9022 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 104.9169 calculate D2E/DX2 analytically ! ! A24 A(9,5,20) 107.1157 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.5241 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 109.4545 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 113.8929 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 111.9019 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 104.9172 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 107.1164 calculate D2E/DX2 analytically ! ! A31 A(4,11,12) 108.9787 calculate D2E/DX2 analytically ! ! A32 A(4,11,13) 109.4864 calculate D2E/DX2 analytically ! ! A33 A(4,11,14) 109.0098 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 110.9354 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 106.9576 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 111.4022 calculate D2E/DX2 analytically ! ! A37 A(1,13,11) 109.4863 calculate D2E/DX2 analytically ! ! A38 A(1,13,15) 108.9789 calculate D2E/DX2 analytically ! ! A39 A(1,13,16) 109.0093 calculate D2E/DX2 analytically ! ! A40 A(11,13,15) 110.9354 calculate D2E/DX2 analytically ! ! A41 A(11,13,16) 111.4022 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 106.9581 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 108.3205 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.0667 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 110.4963 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 109.0673 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 110.495 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 109.3617 calculate D2E/DX2 analytically ! ! A49 A(5,20,19) 109.1096 calculate D2E/DX2 analytically ! ! A50 A(6,21,19) 109.1096 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 58.9586 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -121.9073 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 179.5031 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,17) -1.3629 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -57.7676 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,17) 121.3665 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -55.8728 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 67.1512 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,21) -172.9898 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,5) -178.2113 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,7) -55.1873 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,21) 64.6717 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,5) 60.3335 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,7) -176.6424 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,21) -56.7835 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,11) 54.7939 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,15) -66.7068 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,16) 176.8882 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,11) -60.309 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,15) 178.1904 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,16) 61.7854 calculate D2E/DX2 analytically ! ! D22 D(10,1,13,11) 178.7331 calculate D2E/DX2 analytically ! ! D23 D(10,1,13,15) 57.2324 calculate D2E/DX2 analytically ! ! D24 D(10,1,13,16) -59.1725 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0003 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,18) 179.1125 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,4) -179.1128 calculate D2E/DX2 analytically ! ! D28 D(17,2,3,18) 0.0001 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -58.9588 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) -179.5026 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) 57.7681 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) 121.9067 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,8) 1.363 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,11) -121.3664 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 55.8756 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) -67.1481 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,20) 172.9933 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) 178.2135 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,9) 55.1898 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,20) -64.6688 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) -60.3307 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,9) 176.6456 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,20) 56.787 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,12) 66.7067 calculate D2E/DX2 analytically ! ! D45 D(3,4,11,13) -54.794 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,14) -176.8888 calculate D2E/DX2 analytically ! ! D47 D(5,4,11,12) -178.191 calculate D2E/DX2 analytically ! ! D48 D(5,4,11,13) 60.3083 calculate D2E/DX2 analytically ! ! D49 D(5,4,11,14) -61.7865 calculate D2E/DX2 analytically ! ! D50 D(8,4,11,12) -57.2324 calculate D2E/DX2 analytically ! ! D51 D(8,4,11,13) -178.7331 calculate D2E/DX2 analytically ! ! D52 D(8,4,11,14) 59.1721 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -0.0019 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,7) -121.5642 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) 122.6266 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 121.5592 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,7) -0.0031 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,21) -115.8123 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,1) -122.6325 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,7) 115.8053 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) -0.004 calculate D2E/DX2 analytically ! ! D62 D(4,5,20,19) -108.3187 calculate D2E/DX2 analytically ! ! D63 D(6,5,20,19) 11.437 calculate D2E/DX2 analytically ! ! D64 D(9,5,20,19) 130.5121 calculate D2E/DX2 analytically ! ! D65 D(1,6,21,19) 108.3245 calculate D2E/DX2 analytically ! ! D66 D(5,6,21,19) -11.4304 calculate D2E/DX2 analytically ! ! D67 D(7,6,21,19) -130.5056 calculate D2E/DX2 analytically ! ! D68 D(4,11,13,1) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(4,11,13,15) 120.3139 calculate D2E/DX2 analytically ! ! D70 D(4,11,13,16) -120.6498 calculate D2E/DX2 analytically ! ! D71 D(12,11,13,1) -120.3137 calculate D2E/DX2 analytically ! ! D72 D(12,11,13,15) 0.0001 calculate D2E/DX2 analytically ! ! D73 D(12,11,13,16) 119.0364 calculate D2E/DX2 analytically ! ! D74 D(14,11,13,1) 120.6507 calculate D2E/DX2 analytically ! ! D75 D(14,11,13,15) -119.0355 calculate D2E/DX2 analytically ! ! D76 D(14,11,13,16) 0.0008 calculate D2E/DX2 analytically ! ! D77 D(21,19,20,5) -19.0973 calculate D2E/DX2 analytically ! ! D78 D(22,19,20,5) -137.6874 calculate D2E/DX2 analytically ! ! D79 D(23,19,20,5) 102.0688 calculate D2E/DX2 analytically ! ! D80 D(20,19,21,6) 19.0945 calculate D2E/DX2 analytically ! ! D81 D(22,19,21,6) 137.6842 calculate D2E/DX2 analytically ! ! D82 D(23,19,21,6) -102.0724 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792001 1.295657 -0.026595 2 6 0 -2.013887 0.669303 -0.666045 3 6 0 -2.013819 -0.670220 -0.665333 4 6 0 -0.791863 -1.295770 -0.025224 5 6 0 0.432956 -0.777728 -0.823668 6 6 0 0.432890 0.776900 -0.824466 7 1 0 0.405826 1.184599 -1.839698 8 1 0 -0.815981 -2.389356 -0.047189 9 1 0 0.405872 -1.186476 -1.838477 10 1 0 -0.816235 2.389217 -0.049713 11 6 0 -0.694328 -0.776584 1.436297 12 1 0 -1.540485 -1.167416 2.010101 13 6 0 -0.694409 0.778026 1.435477 14 1 0 0.215309 -1.175825 1.896630 15 1 0 -1.540606 1.169373 2.008871 16 1 0 0.215191 1.177847 1.895376 17 1 0 -2.819636 1.275033 -1.072455 18 1 0 -2.819505 -1.276465 -1.071101 19 6 0 2.296233 0.000234 0.306719 20 8 0 1.690889 -1.145000 -0.256066 21 8 0 1.690752 1.144870 -0.257155 22 1 0 3.364454 0.000171 0.057154 23 1 0 2.176913 0.000761 1.402994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514669 0.000000 3 C 2.401146 1.339523 0.000000 4 C 2.591428 2.401146 1.514671 0.000000 5 C 2.536685 2.847065 2.454248 1.551148 0.000000 6 C 1.551149 2.454260 2.847080 2.536684 1.554628 7 H 2.175882 2.738247 3.267134 3.298333 2.209928 8 H 3.685149 3.342656 2.184570 1.094073 2.181767 9 H 3.298303 3.267070 2.738191 2.175867 1.094370 10 H 1.094072 2.184568 3.342656 3.685149 3.491278 11 C 2.538459 2.872571 2.483792 1.554063 2.525512 12 H 3.282543 3.280152 2.762100 2.172432 3.475136 13 C 1.554066 2.483794 2.872571 2.538459 2.965646 14 H 3.289634 3.865374 3.433411 2.173087 2.757875 15 H 2.172436 2.762107 3.280152 3.282543 3.963511 16 H 2.173083 3.433407 3.865368 3.289627 3.356322 17 H 2.281568 1.086881 2.144551 3.437671 3.854228 18 H 3.437671 2.144552 1.086881 2.281570 3.299767 19 C 3.365473 4.468898 4.468886 3.365434 2.314044 20 O 3.489155 4.145496 3.757363 2.498015 1.428095 21 O 2.497991 3.757353 4.145481 3.489111 2.366299 22 H 4.354471 5.467842 5.467836 4.354448 3.158268 23 H 3.540470 4.721299 4.721274 3.540400 2.933505 6 7 8 9 10 6 C 0.000000 7 H 1.094371 0.000000 8 H 3.491277 4.180796 0.000000 9 H 2.209931 2.371076 2.479629 0.000000 10 H 2.181770 2.479633 4.778574 4.180766 0.000000 11 C 2.965633 3.973502 2.194667 3.478878 3.499340 12 H 3.963501 4.913354 2.500097 4.312797 4.173369 13 C 2.525499 3.478877 3.499341 3.973494 2.194668 14 H 3.356313 4.423578 2.512897 3.739980 4.190687 15 H 3.475128 4.312807 4.173369 4.913337 2.500100 16 H 2.757841 3.739942 4.190682 4.423578 2.512893 17 H 3.299782 3.316691 4.300413 4.129130 2.510184 18 H 3.854246 4.129205 2.510185 3.316627 4.300413 19 C 2.314052 3.095717 3.939704 3.095741 3.939763 20 O 2.366292 3.096176 2.806502 2.038875 4.338080 21 O 1.428097 2.038886 4.338035 3.096235 2.806495 22 H 3.158264 3.708692 4.816302 3.708740 4.816339 23 H 2.933527 3.879854 4.095498 3.879852 4.095609 11 12 13 14 15 11 C 0.000000 12 H 1.094524 0.000000 13 C 1.554609 2.197904 0.000000 14 H 1.094870 1.759477 2.204038 0.000000 15 H 2.197902 2.336789 1.094524 2.931858 0.000000 16 H 2.204037 2.931863 1.094869 2.353672 1.759482 17 H 3.875552 4.135691 3.324655 4.902353 3.337911 18 H 3.324651 3.337902 3.875551 4.245898 4.135690 19 C 3.289809 4.357214 3.289831 2.870744 4.357239 20 O 2.947725 3.946871 3.499856 2.610055 4.574803 21 O 3.499767 4.574714 2.947638 3.493042 3.946790 22 H 4.356500 5.407003 4.356512 3.831938 5.407018 23 H 2.974793 3.943636 2.974842 2.340068 3.943689 16 17 18 19 20 16 H 0.000000 17 H 4.245897 0.000000 18 H 4.902348 2.551499 0.000000 19 C 2.870773 5.449711 5.449690 0.000000 20 O 3.493137 5.183424 4.585326 1.412349 0.000000 21 O 2.609934 4.585331 5.183415 1.412357 2.289870 22 H 3.831949 6.414379 6.414367 1.096987 2.051912 23 H 2.340155 5.719888 5.719846 1.102749 2.073998 21 22 23 21 O 0.000000 22 H 2.051927 0.000000 23 H 2.073989 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797468 -1.295709 -0.028460 2 6 0 2.018660 -0.669702 -0.669572 3 6 0 2.018643 0.669821 -0.669492 4 6 0 0.797429 1.295719 -0.028310 5 6 0 -0.428303 0.777347 -0.825137 6 6 0 -0.428297 -0.777281 -0.825202 7 1 0 -0.402385 -1.185459 -1.840272 8 1 0 0.821563 2.389294 -0.050816 9 1 0 -0.402341 1.185616 -1.840168 10 1 0 0.821635 -2.389280 -0.051090 11 6 0 0.701510 0.777225 1.433564 12 1 0 1.548325 1.168295 2.006236 13 6 0 0.701533 -0.777385 1.433477 14 1 0 -0.207595 1.176717 1.894728 15 1 0 1.548357 -1.168494 2.006107 16 1 0 -0.207567 -1.176955 1.894583 17 1 0 2.823931 -1.275654 -1.076600 18 1 0 2.823896 1.275845 -1.076447 19 6 0 -2.290342 -0.000012 0.307703 20 8 0 -1.685586 1.144934 -0.256300 21 8 0 -1.685537 -1.144936 -0.256309 22 1 0 -3.358842 -0.000025 0.059335 23 1 0 -2.169794 -0.000026 1.403843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115195 1.1809867 1.0821695 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8652685583 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_products_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879968 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-13 6.09D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74327 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21618 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82177 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15597 4.01868 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070542 0.345821 -0.051476 0.009583 -0.048199 0.347120 2 C 0.345821 4.978389 0.654523 -0.051475 -0.017402 -0.033693 3 C -0.051476 0.654523 4.978399 0.345815 -0.033693 -0.017403 4 C 0.009583 -0.051475 0.345815 5.070549 0.347119 -0.048200 5 C -0.048199 -0.017402 -0.033693 0.347119 4.895956 0.330848 6 C 0.347120 -0.033693 -0.017403 -0.048200 0.330848 4.895962 7 H -0.063393 0.002431 0.001584 0.003266 -0.036500 0.375347 8 H -0.000011 0.006776 -0.035311 0.370090 -0.036974 0.005517 9 H 0.003265 0.001584 0.002431 -0.063395 0.375348 -0.036498 10 H 0.370090 -0.035312 0.006776 -0.000011 0.005516 -0.036973 11 C -0.039857 -0.033367 -0.025714 0.345632 -0.025786 -0.024581 12 H 0.001613 0.002125 -0.004798 -0.030500 0.004510 0.000201 13 C 0.345633 -0.025714 -0.033367 -0.039856 -0.024581 -0.025787 14 H 0.001503 0.000880 0.005132 -0.033509 -0.009895 0.002526 15 H -0.030501 -0.004797 0.002125 0.001613 0.000201 0.004510 16 H -0.033509 0.005132 0.000880 0.001503 0.002526 -0.009896 17 H -0.041981 0.366283 -0.047070 0.005507 0.000008 0.002221 18 H 0.005506 -0.047069 0.366283 -0.041981 0.002220 0.000008 19 C 0.001078 -0.000127 -0.000127 0.001076 -0.057770 -0.057770 20 O -0.001098 0.000846 0.002474 -0.045177 0.227047 -0.032037 21 O -0.045180 0.002474 0.000846 -0.001099 -0.032035 0.227045 22 H -0.000426 0.000015 0.000015 -0.000426 0.002829 0.002828 23 H 0.002674 -0.000110 -0.000110 0.002674 0.002013 0.002015 7 8 9 10 11 12 1 C -0.063393 -0.000011 0.003265 0.370090 -0.039857 0.001613 2 C 0.002431 0.006776 0.001584 -0.035312 -0.033367 0.002125 3 C 0.001584 -0.035311 0.002431 0.006776 -0.025714 -0.004798 4 C 0.003266 0.370090 -0.063395 -0.000011 0.345632 -0.030500 5 C -0.036500 -0.036974 0.375348 0.005516 -0.025786 0.004510 6 C 0.375347 0.005517 -0.036498 -0.036973 -0.024581 0.000201 7 H 0.615016 -0.000168 -0.006016 -0.004994 0.000110 0.000008 8 H -0.000168 0.610101 -0.004994 0.000000 -0.040577 -0.002393 9 H -0.006016 -0.004994 0.615014 -0.000168 0.006121 -0.000159 10 H -0.004994 0.000000 -0.000168 0.610101 0.005162 -0.000145 11 C 0.000110 -0.040577 0.006121 0.005162 5.086297 0.368588 12 H 0.000008 -0.002393 -0.000159 -0.000145 0.368588 0.591211 13 C 0.006121 0.005162 0.000110 -0.040577 0.357693 -0.030335 14 H -0.000040 -0.001200 0.000255 -0.000134 0.362107 -0.035696 15 H -0.000159 -0.000145 0.000008 -0.002393 -0.030335 -0.010652 16 H 0.000255 -0.000134 -0.000040 -0.001200 -0.032807 0.004162 17 H 0.000333 -0.000131 0.000010 -0.005881 -0.000176 -0.000003 18 H 0.000010 -0.005881 0.000333 -0.000131 0.003483 0.000493 19 C 0.005693 -0.000360 0.005694 -0.000360 0.000602 0.000015 20 O 0.002697 0.000839 -0.042461 -0.000074 -0.001634 0.000158 21 O -0.042461 -0.000074 0.002697 0.000839 0.000883 -0.000019 22 H 0.000248 -0.000002 0.000248 -0.000002 0.000148 -0.000002 23 H -0.000608 0.000073 -0.000608 0.000073 -0.001133 0.000022 13 14 15 16 17 18 1 C 0.345633 0.001503 -0.030501 -0.033509 -0.041981 0.005506 2 C -0.025714 0.000880 -0.004797 0.005132 0.366283 -0.047069 3 C -0.033367 0.005132 0.002125 0.000880 -0.047070 0.366283 4 C -0.039856 -0.033509 0.001613 0.001503 0.005507 -0.041981 5 C -0.024581 -0.009895 0.000201 0.002526 0.000008 0.002220 6 C -0.025787 0.002526 0.004510 -0.009896 0.002221 0.000008 7 H 0.006121 -0.000040 -0.000159 0.000255 0.000333 0.000010 8 H 0.005162 -0.001200 -0.000145 -0.000134 -0.000131 -0.005881 9 H 0.000110 0.000255 0.000008 -0.000040 0.000010 0.000333 10 H -0.040577 -0.000134 -0.002393 -0.001200 -0.005881 -0.000131 11 C 0.357693 0.362107 -0.030335 -0.032807 -0.000176 0.003483 12 H -0.030335 -0.035696 -0.010652 0.004162 -0.000003 0.000493 13 C 5.086298 -0.032808 0.368588 0.362107 0.003483 -0.000176 14 H -0.032808 0.587263 0.004162 -0.009996 0.000019 -0.000181 15 H 0.368588 0.004162 0.591212 -0.035695 0.000493 -0.000003 16 H 0.362107 -0.009996 -0.035695 0.587256 -0.000181 0.000019 17 H 0.003483 0.000019 0.000493 -0.000181 0.592961 -0.006582 18 H -0.000176 -0.000181 -0.000003 0.000019 -0.006582 0.592960 19 C 0.000602 -0.000480 0.000015 -0.000480 0.000001 0.000001 20 O 0.000883 0.009462 -0.000019 -0.000389 0.000003 -0.000051 21 O -0.001635 -0.000390 0.000158 0.009465 -0.000051 0.000003 22 H 0.000148 0.000119 -0.000002 0.000119 0.000000 0.000000 23 H -0.001133 0.000190 0.000022 0.000190 0.000000 0.000000 19 20 21 22 23 1 C 0.001078 -0.001098 -0.045180 -0.000426 0.002674 2 C -0.000127 0.000846 0.002474 0.000015 -0.000110 3 C -0.000127 0.002474 0.000846 0.000015 -0.000110 4 C 0.001076 -0.045177 -0.001099 -0.000426 0.002674 5 C -0.057770 0.227047 -0.032035 0.002829 0.002013 6 C -0.057770 -0.032037 0.227045 0.002828 0.002015 7 H 0.005693 0.002697 -0.042461 0.000248 -0.000608 8 H -0.000360 0.000839 -0.000074 -0.000002 0.000073 9 H 0.005694 -0.042461 0.002697 0.000248 -0.000608 10 H -0.000360 -0.000074 0.000839 -0.000002 0.000073 11 C 0.000602 -0.001634 0.000883 0.000148 -0.001133 12 H 0.000015 0.000158 -0.000019 -0.000002 0.000022 13 C 0.000602 0.000883 -0.001635 0.000148 -0.001133 14 H -0.000480 0.009462 -0.000390 0.000119 0.000190 15 H 0.000015 -0.000019 0.000158 -0.000002 0.000022 16 H -0.000480 -0.000389 0.009465 0.000119 0.000190 17 H 0.000001 0.000003 -0.000051 0.000000 0.000000 18 H 0.000001 -0.000051 0.000003 0.000000 0.000000 19 C 4.641949 0.264210 0.264204 0.373221 0.352792 20 O 0.264210 8.257470 -0.048505 -0.033604 -0.053401 21 O 0.264204 -0.048505 8.257484 -0.033602 -0.053403 22 H 0.373221 -0.033604 -0.033602 0.617905 -0.073485 23 H 0.352792 -0.053401 -0.053403 -0.073485 0.701770 Mulliken charges: 1 1 C -0.148797 2 C -0.118213 3 C -0.118216 4 C -0.148798 5 C 0.126692 6 C 0.126690 7 H 0.141223 8 H 0.129801 9 H 0.141224 10 H 0.129801 11 C -0.280860 12 H 0.141595 13 C -0.280857 14 H 0.150711 15 H 0.141594 16 H 0.150714 17 H 0.130734 18 H 0.130734 19 C 0.206321 20 O -0.507639 21 O -0.507644 22 H 0.143706 23 H 0.119484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018997 2 C 0.012521 3 C 0.012519 4 C -0.018997 5 C 0.267916 6 C 0.267913 11 C 0.011446 13 C 0.011451 19 C 0.469511 20 O -0.507639 21 O -0.507644 APT charges: 1 1 C 0.045600 2 C -0.029104 3 C -0.029108 4 C 0.045595 5 C 0.439917 6 C 0.439908 7 H -0.066559 8 H -0.046242 9 H -0.066553 10 H -0.046242 11 C 0.072402 12 H -0.039032 13 C 0.072400 14 H -0.023017 15 H -0.039032 16 H -0.023011 17 H 0.006838 18 H 0.006839 19 C 0.841432 20 O -0.690656 21 O -0.690653 22 H -0.076001 23 H -0.105722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000642 2 C -0.022266 3 C -0.022269 4 C -0.000647 5 C 0.373364 6 C 0.373349 11 C 0.010353 13 C 0.010358 19 C 0.659709 20 O -0.690656 21 O -0.690653 Electronic spatial extent (au): = 1323.8372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3955 Y= 0.0000 Z= 0.1068 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4594 YY= -66.6804 ZZ= -63.5026 XY= 0.0001 XZ= -2.2494 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4214 YY= -1.7996 ZZ= 1.3782 XY= 0.0001 XZ= -2.2494 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0234 YYY= 0.0006 ZZZ= -2.8507 XYY= 8.7965 XXY= -0.0004 XXZ= 1.5941 XZZ= -5.9710 YZZ= -0.0002 YYZ= -2.2179 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7040 YYYY= -446.1387 ZZZZ= -383.2089 XXXY= 0.0017 XXXZ= -18.3442 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= 7.7470 ZZZY= 0.0006 XXYY= -234.1637 XXZZ= -209.6010 YYZZ= -135.7998 XXYZ= 0.0002 YYXZ= -4.0964 ZZXY= -0.0005 N-N= 6.768652685583D+02 E-N=-2.518922770553D+03 KE= 4.960157453615D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.481 0.000 142.569 -10.746 0.001 114.202 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 --- -9.0954 -1.7369 0.0005 0.0006 0.0009 6.7398 Low frequencies --- 109.2793 159.4911 236.6413 Diagonal vibrational polarizability: 12.1010650 3.4682477 9.8011286 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 -- 109.2774 159.4891 236.6406 Red. masses -- 5.2670 2.3094 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0514 7.8252 4.4598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 2 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 4 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 5 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 6 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 7 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 8 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 9 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 10 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 11 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 12 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 13 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 15 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 16 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 17 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 18 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 19 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 20 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 21 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 22 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 23 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 4 5 6 A A A Frequencies -- 250.4019 349.9544 366.8565 Red. masses -- 1.8142 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3648 0.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 2 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 3 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 4 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 5 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 6 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 7 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 8 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 9 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 10 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 11 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 12 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 13 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 14 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 15 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 16 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 17 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 18 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 19 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 20 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 21 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 22 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.2786 489.1118 584.4454 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9162 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 2 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 3 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 4 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 5 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 6 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 7 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 8 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 9 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 10 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 11 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 12 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 13 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 14 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 15 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 16 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 17 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 18 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 19 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 20 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 21 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 22 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 23 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 621.1122 638.8541 717.0256 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3721 4.0467 37.2619 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 2 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 3 6 -0.16 -0.06 -0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 4 6 -0.02 -0.03 0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 5 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 6 6 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 7 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 8 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 9 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 10 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 11 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 12 1 -0.07 0.09 0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 13 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 14 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 15 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 16 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 17 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 18 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 19 6 0.00 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 20 8 0.04 -0.02 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 21 8 -0.04 -0.02 0.02 0.02 0.00 0.03 -0.01 0.01 0.01 22 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 23 1 0.00 0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 13 14 15 A A A Frequencies -- 744.0039 793.4608 797.3700 Red. masses -- 9.8964 5.1448 3.9113 Frc consts -- 3.2276 1.9084 1.4652 IR Inten -- 0.2185 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.01 0.08 0.11 0.01 -0.08 0.20 0.02 2 6 0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 3 6 0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 4 6 0.04 0.04 0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 5 6 -0.12 0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 6 6 -0.12 -0.17 0.00 -0.02 0.20 0.15 0.03 0.11 0.18 7 1 -0.03 -0.05 -0.05 0.01 0.16 0.18 0.17 0.25 0.13 8 1 0.16 0.04 0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 9 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 10 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 11 6 0.00 0.01 0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 12 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 13 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 14 1 -0.01 0.02 0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 15 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 16 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 17 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 18 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 19 6 0.18 0.00 -0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 20 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 21 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 22 1 0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 -0.05 16 17 18 A A A Frequencies -- 832.7677 835.2477 870.3138 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4255 4.5303 7.1571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 2 6 0.06 -0.01 -0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 3 6 0.06 0.01 -0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 4 6 -0.02 0.05 -0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 5 6 0.02 0.00 0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 6 6 0.02 0.00 0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 7 1 -0.01 0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 8 1 0.00 0.05 -0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 9 1 -0.01 -0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 10 1 0.00 -0.05 -0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 11 6 -0.10 0.05 0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 12 1 0.23 -0.28 -0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 13 6 -0.10 -0.05 0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 14 1 0.19 0.34 0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 15 1 0.23 0.28 -0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 16 1 0.19 -0.34 0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 17 1 0.07 -0.01 -0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 18 1 0.07 0.01 -0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 20 8 -0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 21 8 -0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 22 1 0.00 0.00 -0.01 0.00 -0.10 0.00 0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 19 20 21 A A A Frequencies -- 952.4266 962.5369 964.1258 Red. masses -- 2.2589 2.4479 1.3996 Frc consts -- 1.2073 1.3362 0.7665 IR Inten -- 14.9506 0.2371 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 2 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 3 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 0.09 0.00 0.07 4 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 5 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 6 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 7 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 8 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 9 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 10 1 0.25 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 11 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 12 1 0.04 0.00 -0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 13 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 14 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 15 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 16 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 17 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 18 1 0.35 -0.22 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 19 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 20 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 21 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 22 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 23 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 987.5954 999.4932 1025.1738 Red. masses -- 2.7322 4.8961 4.5441 Frc consts -- 1.5701 2.8818 2.8138 IR Inten -- 37.0446 16.5732 10.8261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 2 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 3 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 4 6 0.05 0.08 -0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 5 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 6 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 7 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 8 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 9 1 -0.27 -0.01 0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 10 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 11 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 12 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 13 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 14 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 15 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 16 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 17 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 18 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 19 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 20 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 21 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 22 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 23 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.8102 1052.1457 1066.6838 Red. masses -- 2.4748 2.1470 3.1887 Frc consts -- 1.5463 1.4003 2.1377 IR Inten -- 8.0647 1.0817 11.8214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 2 6 0.04 -0.01 -0.03 0.00 0.04 -0.03 0.04 0.02 0.02 3 6 0.04 0.01 -0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 4 6 -0.08 -0.05 0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 5 6 0.05 0.10 0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 6 6 0.05 -0.10 0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 7 1 0.12 -0.41 0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 8 1 -0.04 -0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 9 1 0.12 0.41 0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 10 1 -0.04 0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 11 6 0.01 0.18 -0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 12 1 -0.01 0.36 -0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 13 6 0.01 -0.18 -0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 14 1 -0.03 0.15 -0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 15 1 -0.01 -0.36 -0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 16 1 -0.03 -0.15 -0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 17 1 -0.06 -0.20 0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 18 1 -0.06 0.20 0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 19 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 20 8 -0.02 -0.02 0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 21 8 -0.02 0.02 0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 22 1 0.02 0.00 -0.04 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 -0.04 0.00 0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 28 29 30 A A A Frequencies -- 1092.5906 1117.5080 1138.1875 Red. masses -- 2.8447 2.7906 2.1694 Frc consts -- 2.0008 2.0533 1.6559 IR Inten -- 24.3524 12.6085 130.2066 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.16 0.09 -0.01 0.01 -0.02 -0.01 0.01 2 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 -0.01 -0.01 3 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 0.01 -0.01 4 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 -0.02 0.01 0.01 5 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 -0.08 0.04 0.02 6 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 -0.08 -0.04 0.02 7 1 0.00 0.18 -0.08 -0.13 0.22 0.04 -0.02 0.27 -0.11 8 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 0.29 0.01 0.15 9 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 -0.02 -0.27 -0.11 10 1 -0.26 -0.04 0.24 0.40 0.00 0.04 0.29 -0.01 0.15 11 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 0.02 -0.01 12 1 0.02 -0.11 0.08 -0.10 0.12 0.27 -0.02 0.14 -0.07 13 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 -0.01 14 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 -0.01 -0.06 0.06 15 1 0.02 0.11 0.08 0.10 0.12 -0.27 -0.02 -0.14 -0.07 16 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 -0.01 0.06 0.06 17 1 0.18 0.17 0.05 -0.03 -0.08 0.01 -0.13 -0.27 0.08 18 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 -0.13 0.27 0.08 19 6 -0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.19 20 8 0.04 0.02 0.00 -0.07 -0.04 0.05 0.09 0.03 -0.09 21 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 0.09 -0.03 -0.09 22 1 -0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 -0.24 23 1 0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 0.21 31 32 33 A A A Frequencies -- 1155.0916 1169.3512 1191.2058 Red. masses -- 1.2977 1.0813 2.0015 Frc consts -- 1.0201 0.8711 1.6733 IR Inten -- 26.5602 8.3608 111.0826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.02 -0.01 0.02 2 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 3 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 4 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 0.02 0.01 0.02 5 6 -0.02 0.04 0.03 0.02 0.01 0.00 0.05 -0.05 -0.03 6 6 -0.02 -0.04 0.03 0.02 -0.01 0.00 0.05 0.05 -0.03 7 1 0.04 -0.23 0.11 -0.07 0.23 -0.10 -0.07 0.18 -0.08 8 1 -0.24 -0.02 -0.02 0.15 -0.02 0.32 0.00 0.01 0.09 9 1 0.04 0.23 0.11 -0.07 -0.23 -0.10 -0.07 -0.18 -0.08 10 1 -0.24 0.02 -0.02 0.15 0.02 0.32 0.00 -0.01 0.09 11 6 0.00 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 12 1 0.00 -0.05 0.04 0.01 0.34 -0.25 0.01 0.04 -0.04 13 6 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 14 1 0.01 0.11 -0.08 -0.01 0.01 0.02 0.00 0.04 -0.04 15 1 0.00 0.05 0.04 0.01 -0.34 -0.25 0.01 -0.04 -0.04 16 1 0.01 -0.11 -0.08 -0.01 -0.01 0.02 0.00 -0.04 -0.04 17 1 0.22 0.43 -0.14 0.16 0.30 -0.08 -0.05 -0.10 0.04 18 1 0.22 -0.43 -0.14 0.16 -0.30 -0.08 -0.05 0.10 0.04 19 6 0.02 0.00 0.09 -0.01 0.00 -0.03 0.21 0.00 0.04 20 8 0.02 0.01 -0.04 -0.01 -0.01 0.01 -0.11 0.00 0.02 21 8 0.02 -0.01 -0.04 -0.01 0.01 0.01 -0.11 0.00 0.02 22 1 0.11 0.00 -0.26 -0.04 0.00 0.09 0.37 0.00 -0.62 23 1 -0.29 0.00 0.12 0.09 0.00 -0.04 -0.49 0.00 0.13 34 35 36 A A A Frequencies -- 1208.3880 1219.2432 1268.6887 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9293 1.1212 IR Inten -- 3.3844 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 2 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 3 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 4 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 5 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 6 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 7 1 -0.06 0.05 -0.02 -0.02 0.07 -0.03 -0.05 -0.15 0.03 8 1 -0.20 0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 0.06 9 1 -0.06 -0.05 -0.02 0.02 0.07 0.03 0.05 -0.15 -0.03 10 1 -0.20 -0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 -0.06 11 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 12 1 0.01 -0.02 0.05 -0.01 -0.01 0.01 -0.04 0.39 -0.10 13 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 14 1 0.02 0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 0.13 15 1 0.01 0.02 0.05 0.01 -0.01 -0.01 0.04 0.39 0.10 16 1 0.02 -0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 -0.13 17 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 18 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 19 6 -0.02 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 20 8 0.00 -0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 22 1 -0.03 0.00 0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 23 1 0.06 0.00 -0.02 0.00 0.69 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1289.1736 1303.4482 1326.1234 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0151 0.5970 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.02 0.02 0.00 0.11 -0.08 0.01 0.01 2 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 0.02 -0.03 0.00 3 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.00 4 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 0.08 0.01 -0.01 5 6 -0.02 -0.06 0.02 0.05 0.02 0.06 0.01 -0.03 -0.02 6 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 -0.01 -0.03 0.02 7 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 0.33 0.26 -0.09 8 1 -0.27 0.03 0.08 -0.04 0.02 0.53 -0.33 0.02 0.14 9 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 -0.33 0.26 0.09 10 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 0.33 0.02 -0.14 11 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 0.01 0.01 0.01 12 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 0.21 -0.11 13 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 -0.01 0.01 -0.01 14 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 -0.01 -0.23 0.15 15 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 0.21 0.11 16 1 0.00 0.10 0.15 0.02 0.27 0.17 0.01 -0.23 -0.15 17 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 0.11 0.13 -0.05 18 1 -0.08 0.14 0.07 -0.04 0.04 0.02 -0.11 0.13 0.05 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 21 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 40 41 42 A A A Frequencies -- 1338.2140 1348.1794 1372.8922 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 -0.04 0.01 -0.05 -0.09 -0.05 0.01 2 6 0.02 0.04 -0.01 0.03 0.02 -0.01 0.02 0.01 -0.01 3 6 -0.02 0.04 0.01 -0.03 0.02 0.01 0.02 -0.01 -0.01 4 6 -0.05 0.01 -0.01 0.04 0.01 0.05 -0.09 0.05 0.01 5 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 -0.12 0.00 6 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 0.12 0.00 7 1 0.13 0.43 -0.17 0.07 -0.14 0.06 -0.06 -0.34 0.19 8 1 0.34 0.00 0.04 -0.14 0.00 -0.35 0.47 0.04 0.00 9 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 -0.06 0.34 0.19 10 1 -0.34 0.00 -0.04 0.14 0.00 0.35 0.47 -0.04 0.00 11 6 0.00 -0.02 0.03 0.00 -0.07 0.06 0.01 -0.05 0.02 12 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 0.08 -0.06 13 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 0.01 0.05 0.02 14 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 0.01 0.19 -0.20 15 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 -0.08 -0.06 16 1 0.01 0.15 0.12 0.00 0.18 0.17 0.01 -0.19 -0.20 17 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 0.03 0.03 -0.03 18 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 0.03 -0.03 -0.03 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.02 0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 21 8 -0.02 0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 -0.01 22 1 0.00 -0.13 0.00 0.00 0.05 0.00 0.02 0.00 -0.04 23 1 0.00 -0.18 0.00 0.00 0.07 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6280 1394.4751 1397.2932 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2762 0.2829 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 2 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 3 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 4 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 5 6 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 6 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 7 1 0.57 0.06 -0.04 0.51 -0.13 0.05 0.42 -0.14 0.09 8 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 9 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 0.42 0.14 0.09 10 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 11 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 12 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 13 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 14 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 15 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 16 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 17 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 18 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 0.00 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 21 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 22 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.04 23 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.5454 1458.1052 1523.1321 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5756 9.2595 1.1214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 2 6 0.08 0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.08 0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.02 -0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 5 6 0.05 0.04 0.03 -0.05 0.02 0.01 0.00 0.00 0.00 6 6 -0.05 0.04 -0.03 0.05 0.02 -0.01 0.00 0.00 0.00 7 1 0.35 -0.20 0.07 -0.18 -0.08 0.03 0.01 0.00 0.00 8 1 -0.05 -0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 9 1 -0.35 -0.20 -0.07 0.18 -0.08 -0.03 -0.01 0.00 0.00 10 1 0.05 -0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 11 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 12 1 -0.01 -0.16 0.11 0.00 0.01 -0.01 -0.32 0.24 0.28 13 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 14 1 -0.01 -0.16 0.11 0.00 0.01 0.00 0.29 0.27 0.32 15 1 0.01 -0.16 -0.11 0.00 0.01 0.01 0.32 0.24 -0.28 16 1 0.01 -0.16 -0.11 0.00 0.01 0.00 -0.29 0.27 -0.32 17 1 -0.20 -0.42 0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 18 1 0.20 -0.42 -0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 22 1 0.00 -0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.9182 1590.5985 1688.6063 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4804 4.9343 1.0689 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 0.01 -0.06 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 7 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 8 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 9 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.03 0.00 10 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 11 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 12 1 -0.32 0.24 0.27 -0.05 0.03 0.04 0.04 0.00 -0.05 13 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 14 1 0.29 0.26 0.31 0.05 0.05 0.04 -0.04 -0.01 -0.06 15 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 0.04 0.00 -0.05 16 1 0.29 -0.26 0.31 0.05 -0.05 0.04 -0.04 0.01 -0.06 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 19 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 23 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3830 3066.3916 3068.2091 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0786 IR Inten -- 101.8309 16.5071 90.0830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 8 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 9 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 -0.04 0.10 10 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 -0.02 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.40 -0.17 0.26 -0.02 0.01 -0.01 16 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 23 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 55 56 57 A A A Frequencies -- 3073.4740 3076.0737 3087.0776 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7482 33.6883 75.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 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 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 5 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 6 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 7 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 8 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 9 1 0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 10 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 11 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 12 1 -0.06 -0.03 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 13 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 14 1 0.06 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 15 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 16 1 -0.06 -0.02 0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.8712 3099.6178 3100.3816 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2316 0.1991 5.4591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 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 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 7 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 8 1 0.02 0.68 -0.01 0.00 0.03 0.00 0.02 0.61 -0.01 9 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 10 1 -0.02 0.68 0.01 0.00 0.03 0.00 0.02 -0.61 -0.01 11 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 12 1 0.05 0.02 0.03 0.37 0.17 0.26 0.09 0.04 0.06 13 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 14 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 -0.11 0.04 0.05 15 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 0.09 -0.04 0.06 16 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 -0.11 -0.04 0.05 17 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 18 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0324 3183.2220 3205.5125 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4650 8.3747 31.6068 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 0.04 -0.03 -0.02 -0.05 0.04 0.02 3 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 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 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 11 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 18 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.202931528.163931667.70654 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01152 1.18099 1.08217 Zero-point vibrational energy 525833.1 (Joules/Mol) 125.67714 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.23 229.47 340.47 360.27 503.51 (Kelvin) 527.82 571.59 703.72 840.89 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.17 1201.73 1252.19 1370.33 1384.87 1387.16 1420.93 1438.05 1474.99 1481.67 1513.80 1534.72 1571.99 1607.84 1637.60 1661.92 1682.43 1713.88 1738.60 1754.22 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.34 2010.39 2029.46 2097.89 2191.44 2217.03 2288.51 2429.52 4290.98 4411.85 4414.46 4422.04 4425.78 4441.61 4454.26 4459.65 4460.75 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167557 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.725 33.758 87.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.605 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.556 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.849412D-77 -77.070882 -177.462264 Total V=0 0.112458D+16 15.050989 34.656184 Vib (Bot) 0.212864D-90 -90.671898 -208.779760 Vib (Bot) 1 0.187452D+01 0.272891 0.628354 Vib (Bot) 2 0.126778D+01 0.103044 0.237268 Vib (Bot) 3 0.829863D+00 -0.080994 -0.186495 Vib (Bot) 4 0.779285D+00 -0.108304 -0.249378 Vib (Bot) 5 0.527226D+00 -0.278003 -0.640126 Vib (Bot) 6 0.497330D+00 -0.303356 -0.698502 Vib (Bot) 7 0.449535D+00 -0.347236 -0.799541 Vib (Bot) 8 0.339257D+00 -0.469472 -1.080998 Vib (Bot) 9 0.259568D+00 -0.585749 -1.348737 Vib (V=0) 0.281821D+02 1.449973 3.338687 Vib (V=0) 1 0.244006D+01 0.387401 0.892023 Vib (V=0) 2 0.186282D+01 0.270170 0.622090 Vib (V=0) 3 0.146885D+01 0.166978 0.384481 Vib (V=0) 4 0.142590D+01 0.154088 0.354801 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081067 0.186663 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106336D+01 0.026681 0.061434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070762 -0.000033434 -0.000026083 2 6 0.000068575 0.000045087 0.000037881 3 6 0.000069600 -0.000045544 0.000038397 4 6 -0.000071527 0.000032625 -0.000026779 5 6 0.000051046 -0.000087066 -0.000019983 6 6 0.000050417 0.000087895 -0.000018335 7 1 0.000019414 -0.000013156 0.000028317 8 1 0.000000122 0.000013467 0.000003723 9 1 0.000019798 0.000013948 0.000027909 10 1 0.000000196 -0.000013289 0.000003729 11 6 -0.000002624 0.000059200 0.000022459 12 1 0.000010354 -0.000010583 0.000020235 13 6 -0.000003212 -0.000059288 0.000021030 14 1 -0.000043422 -0.000008809 -0.000010119 15 1 0.000010339 0.000010991 0.000020342 16 1 -0.000043426 0.000008900 -0.000009459 17 1 0.000000724 0.000009052 -0.000004506 18 1 0.000000655 -0.000008961 -0.000004592 19 6 0.000228135 0.000002442 0.000209178 20 8 -0.000071035 -0.000091497 -0.000084416 21 8 -0.000068918 0.000088295 -0.000086886 22 1 -0.000094222 0.000000441 -0.000025621 23 1 -0.000060227 -0.000000714 -0.000116422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228135 RMS 0.000057898 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110007 RMS 0.000024803 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00346 0.00385 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31824 0.32071 Eigenvalues --- 0.33358 0.33478 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057083 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R2 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R3 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R4 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R5 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R6 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R7 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R8 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R9 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R12 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R13 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R14 2.69871 -0.00005 0.00000 -0.00017 -0.00017 2.69854 R15 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R16 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R17 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R18 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R19 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R20 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R21 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R22 2.66895 0.00009 0.00000 0.00041 0.00041 2.66936 R23 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R25 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 A1 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A2 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A3 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A4 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A5 1.89963 0.00004 0.00000 0.00032 0.00032 1.89995 A6 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A7 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A8 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A9 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A10 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A11 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A12 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A13 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A14 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A15 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A16 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A17 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A18 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A19 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A20 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A21 1.98784 0.00001 0.00000 0.00042 0.00042 1.98826 A22 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A23 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A24 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A25 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A26 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A27 1.98781 0.00001 0.00000 0.00045 0.00045 1.98825 A28 1.95306 0.00000 0.00000 -0.00003 -0.00003 1.95302 A29 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A30 1.86953 -0.00002 0.00000 -0.00021 -0.00021 1.86932 A31 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A32 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A33 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A34 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A35 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A36 1.94434 0.00002 0.00000 0.00023 0.00023 1.94456 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A39 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90251 A40 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A41 1.94434 0.00002 0.00000 0.00023 0.00023 1.94456 A42 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A43 1.89055 0.00000 0.00000 -0.00028 -0.00028 1.89027 A44 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A45 1.92852 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A46 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A47 1.92850 -0.00002 0.00000 -0.00012 -0.00012 1.92838 A48 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A49 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 A50 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 D1 1.02902 0.00002 0.00000 0.00026 0.00026 1.02928 D2 -2.12768 0.00002 0.00000 0.00044 0.00044 -2.12724 D3 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D4 -0.02379 0.00000 0.00000 0.00031 0.00031 -0.02348 D5 -1.00823 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D6 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11839 D7 -0.97516 0.00000 0.00000 -0.00018 -0.00018 -0.97534 D8 1.17201 -0.00001 0.00000 -0.00034 -0.00034 1.17167 D9 -3.01924 -0.00002 0.00000 -0.00034 -0.00034 -3.01958 D10 -3.11037 0.00000 0.00000 -0.00011 -0.00011 -3.11048 D11 -0.96320 0.00000 0.00000 -0.00026 -0.00026 -0.96346 D12 1.12873 -0.00001 0.00000 -0.00027 -0.00027 1.12847 D13 1.05302 -0.00001 0.00000 -0.00012 -0.00012 1.05290 D14 -3.08299 -0.00001 0.00000 -0.00028 -0.00028 -3.08327 D15 -0.99106 -0.00002 0.00000 -0.00029 -0.00029 -0.99134 D16 0.95633 0.00000 0.00000 0.00003 0.00003 0.95636 D17 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D18 3.08728 0.00001 0.00000 0.00026 0.00026 3.08754 D19 -1.05259 -0.00001 0.00000 0.00002 0.00002 -1.05257 D20 3.11001 -0.00001 0.00000 -0.00013 -0.00013 3.10988 D21 1.07836 0.00001 0.00000 0.00026 0.00026 1.07862 D22 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D23 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D24 -1.03276 0.00000 0.00000 0.00019 0.00019 -1.03256 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.12610 0.00000 0.00000 0.00019 0.00019 3.12629 D27 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D30 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D31 1.00824 0.00001 0.00000 0.00002 0.00002 1.00827 D32 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D33 0.02379 0.00000 0.00000 -0.00031 -0.00031 0.02348 D34 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D35 0.97521 0.00000 0.00000 0.00013 0.00013 0.97534 D36 -1.17196 0.00001 0.00000 0.00028 0.00028 -1.17167 D37 3.01930 0.00002 0.00000 0.00028 0.00028 3.01958 D38 3.11041 0.00000 0.00000 0.00007 0.00007 3.11048 D39 0.96324 0.00000 0.00000 0.00022 0.00022 0.96346 D40 -1.12868 0.00001 0.00000 0.00022 0.00022 -1.12847 D41 -1.05297 0.00001 0.00000 0.00007 0.00007 -1.05289 D42 3.08305 0.00001 0.00000 0.00023 0.00023 3.08327 D43 0.99112 0.00002 0.00000 0.00022 0.00022 0.99134 D44 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D45 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D46 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D47 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D48 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D49 -1.07838 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D50 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D51 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D52 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 -2.12170 0.00000 0.00000 0.00020 0.00020 -2.12149 D55 2.14024 0.00001 0.00000 0.00048 0.00048 2.14072 D56 2.12161 0.00000 0.00000 -0.00012 -0.00012 2.12149 D57 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D58 -2.02131 0.00001 0.00000 0.00033 0.00033 -2.02097 D59 -2.14034 -0.00001 0.00000 -0.00038 -0.00038 -2.14072 D60 2.02118 -0.00001 0.00000 -0.00021 -0.00021 2.02097 D61 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D62 -1.89052 0.00001 0.00000 0.00134 0.00134 -1.88918 D63 0.19961 0.00000 0.00000 0.00140 0.00140 0.20101 D64 2.27787 0.00000 0.00000 0.00125 0.00125 2.27912 D65 1.89062 -0.00001 0.00000 -0.00144 -0.00144 1.88918 D66 -0.19950 0.00000 0.00000 -0.00151 -0.00151 -0.20101 D67 -2.27775 0.00000 0.00000 -0.00136 -0.00136 -2.27912 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D70 -2.10574 0.00000 0.00000 -0.00006 -0.00006 -2.10580 D71 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07758 -0.00001 0.00000 -0.00017 -0.00017 2.07740 D74 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D75 -2.07756 0.00001 0.00000 0.00016 0.00016 -2.07740 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 -0.33331 0.00000 0.00000 -0.00240 -0.00240 -0.33571 D78 -2.40310 0.00002 0.00000 -0.00195 -0.00195 -2.40504 D79 1.78144 -0.00004 0.00000 -0.00282 -0.00282 1.77862 D80 0.33326 0.00000 0.00000 0.00245 0.00245 0.33571 D81 2.40304 -0.00002 0.00000 0.00200 0.00200 2.40504 D82 -1.78150 0.00004 0.00000 0.00288 0.00288 -1.77862 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004962 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-3.415851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C9H12O2|WM1415|12- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Optimisation exo product using higher 6-31g(d) b3lyp calcu lation level||0,1|C,-0.7920006782,1.2956574693,-0.0265951058|C,-2.0138 866086,0.669302687,-0.6660446582|C,-2.0138190194,-0.6702197207,-0.6653 334049|C,-0.7918633067,-1.2957698075,-0.0252243858|C,0.4329557749,-0.7 777280404,-0.823667924|C,0.4328900582,0.7769001973,-0.8244655621|H,0.4 058256436,1.1845992394,-1.8396976634|H,-0.8159814849,-2.3893560086,-0. 047188765|H,0.4058718891,-1.1864762311,-1.8384767925|H,-0.8162346629,2 .3892169252,-0.0497133686|C,-0.6943275567,-0.7765835209,1.4362969192|H 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Job cpu time: 0 days 0 hours 9 minutes 30.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 13:17:04 2017.