Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3804. 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 31-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ht1010\Desktop\da\29.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(calcall,ts,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.96028 2.98434 2.12769 H 2.57074 2.98444 3.02612 C 0.61617 2.98411 2.1277 H 0.00571 2.98401 3.02613 C 2.5838 2.98442 0.74569 H 3.67782 2.9846 0.78547 C -0.00736 2.98402 0.74569 H -1.10139 2.98384 0.78549 C 2.06845 1.72506 -0.02313 H 2.46034 1.74429 -1.04833 H 2.458 0.81947 0.4548 C 0.50838 1.72484 -0.02316 H 0.11653 1.74401 -1.04838 H 0.11908 0.81911 0.45471 C 2.01458 5.08787 0.80702 C 0.67192 5.07687 0.83038 O 1.369 6.14475 2.79924 C 0.2044 5.7386 2.0798 C 2.51437 5.75752 2.03962 O -0.92375 5.93946 2.49127 O 3.65271 5.97694 2.41166 H -0.01704 4.67478 0.10299 H 2.68431 4.69692 0.05599 Add virtual bond connecting atoms H22 and C7 Dist= 3.42D+00. Add virtual bond connecting atoms H23 and C5 Dist= 3.49D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0862 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3441 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5162 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0862 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.5162 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0947 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5629 calculate D2E/DX2 analytically ! ! R8 R(5,23) 1.8489 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0947 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5629 calculate D2E/DX2 analytically ! ! R11 R(7,22) 1.8088 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0977 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0956 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5601 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0977 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3429 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4891 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.0796 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4891 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.0796 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4279 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4279 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.2175 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.2175 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.195 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5214 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.2836 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.195 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 114.2836 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 121.5213 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.2008 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 108.2248 calculate D2E/DX2 analytically ! ! A9 A(1,5,23) 111.2498 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 110.3361 calculate D2E/DX2 analytically ! ! A11 A(6,5,23) 87.6545 calculate D2E/DX2 analytically ! ! A12 A(9,5,23) 125.5044 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 112.2007 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 108.2253 calculate D2E/DX2 analytically ! ! A15 A(3,7,22) 109.0272 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 110.3358 calculate D2E/DX2 analytically ! ! A17 A(8,7,22) 90.4425 calculate D2E/DX2 analytically ! ! A18 A(12,7,22) 125.4542 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 109.1226 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 109.525 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 109.2603 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.1558 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9152 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.8215 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 109.2607 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 109.1224 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 109.5252 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.915 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.8213 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.1558 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 108.9567 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 129.0061 calculate D2E/DX2 analytically ! ! A33 A(19,15,23) 122.0372 calculate D2E/DX2 analytically ! ! A34 A(15,16,18) 108.9567 calculate D2E/DX2 analytically ! ! A35 A(15,16,22) 129.0061 calculate D2E/DX2 analytically ! ! A36 A(18,16,22) 122.0372 calculate D2E/DX2 analytically ! ! A37 A(18,17,19) 108.0023 calculate D2E/DX2 analytically ! ! A38 A(16,18,17) 107.0421 calculate D2E/DX2 analytically ! ! A39 A(16,18,20) 130.3741 calculate D2E/DX2 analytically ! ! A40 A(17,18,20) 122.5838 calculate D2E/DX2 analytically ! ! A41 A(15,19,17) 107.0421 calculate D2E/DX2 analytically ! ! A42 A(15,19,21) 130.3741 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 122.5838 calculate D2E/DX2 analytically ! ! A44 A(7,22,16) 96.046 calculate D2E/DX2 analytically ! ! A45 A(5,23,15) 92.4179 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0003 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 179.9995 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.9991 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0012 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.0004 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 121.9748 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,23) -96.3893 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -179.9997 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) -58.0246 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,23) 83.6114 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) -179.9998 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) 58.0251 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,22) -81.3982 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -0.0001 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) -121.9752 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,22) 98.6015 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 176.4188 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -66.5679 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) 54.9935 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -60.4687 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 56.5447 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 178.106 calculate D2E/DX2 analytically ! ! D23 D(23,5,9,10) 41.7003 calculate D2E/DX2 analytically ! ! D24 D(23,5,9,11) 158.7136 calculate D2E/DX2 analytically ! ! D25 D(23,5,9,12) -79.725 calculate D2E/DX2 analytically ! ! D26 D(1,5,23,15) -13.7393 calculate D2E/DX2 analytically ! ! D27 D(6,5,23,15) -126.6832 calculate D2E/DX2 analytically ! ! D28 D(9,5,23,15) 119.8613 calculate D2E/DX2 analytically ! ! D29 D(3,7,12,9) -54.9896 calculate D2E/DX2 analytically ! ! D30 D(3,7,12,13) -176.4148 calculate D2E/DX2 analytically ! ! D31 D(3,7,12,14) 66.5719 calculate D2E/DX2 analytically ! ! D32 D(8,7,12,9) -178.1022 calculate D2E/DX2 analytically ! ! D33 D(8,7,12,13) 60.4726 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,14) -56.5407 calculate D2E/DX2 analytically ! ! D35 D(22,7,12,9) 75.9937 calculate D2E/DX2 analytically ! ! D36 D(22,7,12,13) -45.4315 calculate D2E/DX2 analytically ! ! D37 D(22,7,12,14) -162.4448 calculate D2E/DX2 analytically ! ! D38 D(3,7,22,16) 14.2962 calculate D2E/DX2 analytically ! ! D39 D(8,7,22,16) 128.0223 calculate D2E/DX2 analytically ! ! D40 D(12,7,22,16) -116.3742 calculate D2E/DX2 analytically ! ! D41 D(5,9,12,7) -0.0027 calculate D2E/DX2 analytically ! ! D42 D(5,9,12,13) 120.3302 calculate D2E/DX2 analytically ! ! D43 D(5,9,12,14) -120.7769 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,7) -120.3357 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,13) -0.0028 calculate D2E/DX2 analytically ! ! D46 D(10,9,12,14) 118.89 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,7) 120.7711 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,13) -118.8959 calculate D2E/DX2 analytically ! ! D49 D(11,9,12,14) -0.0031 calculate D2E/DX2 analytically ! ! D50 D(19,15,16,18) 0.0002 calculate D2E/DX2 analytically ! ! D51 D(19,15,16,22) -179.9998 calculate D2E/DX2 analytically ! ! D52 D(23,15,16,18) -179.9998 calculate D2E/DX2 analytically ! ! D53 D(23,15,16,22) 0.0003 calculate D2E/DX2 analytically ! ! D54 D(16,15,19,17) -0.0001 calculate D2E/DX2 analytically ! ! D55 D(16,15,19,21) 179.9998 calculate D2E/DX2 analytically ! ! D56 D(23,15,19,17) 179.9998 calculate D2E/DX2 analytically ! ! D57 D(23,15,19,21) -0.0003 calculate D2E/DX2 analytically ! ! D58 D(16,15,23,5) -82.9728 calculate D2E/DX2 analytically ! ! D59 D(19,15,23,5) 97.0273 calculate D2E/DX2 analytically ! ! D60 D(15,16,18,17) -0.0001 calculate D2E/DX2 analytically ! ! D61 D(15,16,18,20) 179.9998 calculate D2E/DX2 analytically ! ! D62 D(22,16,18,17) 179.9998 calculate D2E/DX2 analytically ! ! D63 D(22,16,18,20) -0.0003 calculate D2E/DX2 analytically ! ! D64 D(15,16,22,7) 85.71 calculate D2E/DX2 analytically ! ! D65 D(18,16,22,7) -94.2899 calculate D2E/DX2 analytically ! ! D66 D(19,17,18,16) 0.0001 calculate D2E/DX2 analytically ! ! D67 D(19,17,18,20) -179.9999 calculate D2E/DX2 analytically ! ! D68 D(18,17,19,15) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(18,17,19,21) -179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.960278 2.984337 2.127693 2 1 0 2.570742 2.984441 3.026124 3 6 0 0.616166 2.984113 2.127697 4 1 0 0.005707 2.984008 3.026133 5 6 0 2.583796 2.984423 0.745686 6 1 0 3.677822 2.984602 0.785471 7 6 0 -0.007362 2.984018 0.745695 8 1 0 -1.101388 2.983838 0.785489 9 6 0 2.068451 1.725060 -0.023135 10 1 0 2.460336 1.744290 -1.048333 11 1 0 2.457995 0.819474 0.454800 12 6 0 0.508382 1.724838 -0.023165 13 1 0 0.116534 1.744007 -1.048378 14 1 0 0.119080 0.819114 0.454706 15 6 0 2.014576 5.087870 0.807024 16 6 0 0.671922 5.076871 0.830383 17 8 0 1.369002 6.144754 2.799243 18 6 0 0.204398 5.738600 2.079800 19 6 0 2.514374 5.757519 2.039615 20 8 0 -0.923750 5.939464 2.491272 21 8 0 3.652710 5.976941 2.411661 22 1 0 -0.017039 4.674784 0.102993 23 1 0 2.684313 4.696916 0.055995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086207 0.000000 3 C 1.344112 2.151171 0.000000 4 H 2.151172 2.565034 1.086207 0.000000 5 C 1.516152 2.280476 2.404479 3.441944 0.000000 6 H 2.179798 2.499231 3.342949 4.301743 1.094749 7 C 2.404480 3.441944 1.516152 2.280475 2.591158 8 H 3.342949 4.301742 2.179797 2.499229 3.685399 9 C 2.494702 3.337112 2.884514 3.890745 1.562902 10 H 3.446000 4.260442 3.876247 4.915626 2.184417 11 H 2.780814 3.363258 3.297966 4.160610 2.188023 12 C 2.884533 3.890771 2.494714 3.337126 2.546572 13 H 3.876240 4.915627 3.446005 4.260461 3.293126 14 H 3.298042 4.160706 2.780865 3.363310 3.293638 15 C 2.484343 3.107754 2.850530 3.658719 2.179968 16 C 2.778771 3.578416 2.462879 3.105678 2.835626 17 O 3.284634 3.388691 3.317739 3.449690 3.959862 18 C 3.266706 3.752399 2.785506 2.919383 3.876452 19 C 2.829366 2.943864 3.361953 3.867684 3.060904 20 O 4.145188 4.607570 3.352258 3.143992 4.907364 21 O 3.449731 3.240876 4.272969 4.757715 3.587926 22 H 3.296483 4.254241 2.712701 3.376979 3.167762 23 H 2.783718 3.430326 3.391590 4.350943 1.848894 6 7 8 9 10 6 H 0.000000 7 C 3.685399 0.000000 8 H 4.779210 1.094749 0.000000 9 C 2.197809 2.546581 3.505178 0.000000 10 H 2.526555 3.293174 4.193478 1.097714 0.000000 11 H 2.507010 3.293608 4.178879 1.095560 1.764851 12 C 3.505174 1.562905 2.197808 1.560069 2.204875 13 H 4.193429 2.184416 2.526575 2.204873 2.343802 14 H 4.178921 2.188028 2.506987 2.202071 2.931989 15 C 2.681527 2.918594 3.759873 3.464182 3.849750 16 C 3.662655 2.201962 2.743617 3.730071 4.223043 17 O 4.401419 4.012691 4.488811 5.290439 5.946338 18 C 4.617842 3.067964 3.311954 4.899544 5.552386 19 C 3.258153 3.965563 4.726507 4.551320 5.064025 20 O 5.728476 3.552671 3.417160 5.747757 6.448281 21 O 3.405763 5.012900 5.848466 5.149427 5.595413 22 H 4.120011 1.808826 2.121535 3.614699 4.006336 23 H 2.109790 3.264173 4.218807 3.036030 3.160333 11 12 13 14 15 11 H 0.000000 12 C 2.202073 0.000000 13 H 2.932021 1.097714 0.000000 14 H 2.338915 1.095560 1.764850 0.000000 15 C 4.305796 3.777277 4.269251 4.683941 0.000000 16 C 4.632121 3.462863 3.866030 4.309903 1.342902 17 O 5.919537 5.314350 5.978247 5.951604 2.345784 18 C 5.649524 4.541493 5.074445 5.181655 2.306546 19 C 5.186434 4.953946 5.603001 5.712898 1.489130 20 O 6.465115 5.112384 5.586875 5.608304 3.492229 21 O 5.644122 5.821990 6.511079 6.551289 2.459429 22 H 4.594886 2.999027 3.151658 3.874070 2.189466 23 H 3.904462 3.684317 4.066055 4.666555 1.079555 16 17 18 19 20 16 C 0.000000 17 O 2.345784 0.000000 18 C 1.489130 1.427887 0.000000 19 C 2.306546 1.427887 2.310402 0.000000 20 O 2.459429 2.322435 1.217528 3.472433 0.000000 21 O 3.492229 2.322435 3.472433 1.217528 4.577306 22 H 1.079555 3.369226 2.255772 3.366136 2.850512 23 H 2.189466 3.369226 3.366136 2.255772 4.526878 21 22 23 21 O 0.000000 22 H 4.526878 0.000000 23 H 2.850512 2.701852 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744495 -0.634970 1.154446 2 1 0 -0.317960 -1.212377 1.969625 3 6 0 -0.791394 0.707970 1.123654 4 1 0 -0.407464 1.350422 1.910865 5 6 0 -1.346098 -1.307977 -0.063688 6 1 0 -1.289982 -2.399609 -0.003142 7 6 0 -1.436485 1.280923 -0.123061 8 1 0 -1.456708 2.375436 -0.112642 9 6 0 -2.833907 -0.846876 -0.192027 10 1 0 -3.265549 -1.275139 -1.105949 11 1 0 -3.412428 -1.237449 0.652376 12 6 0 -2.888323 0.711833 -0.227816 13 1 0 -3.347257 1.066621 -1.159738 14 1 0 -3.494056 1.099424 0.598690 15 6 0 0.537699 -0.693667 -0.972640 16 6 0 0.491776 0.648441 -0.977703 17 8 0 2.356401 0.045258 0.311501 18 6 0 1.629219 1.174432 -0.173301 19 6 0 1.708226 -1.134602 -0.164586 20 8 0 1.954749 2.320639 0.076931 21 8 0 2.111272 -2.253958 0.094200 22 1 0 -0.218838 1.302181 -1.460497 23 1 0 -0.126440 -1.398071 -1.450313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3548368 0.7507310 0.5613771 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.7472949095 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.40D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.408372420 A.U. after 19 cycles NFock= 19 Conv=0.70D-08 -V/T= 2.0031 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 5.26D+01 4.44D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.52D+00 2.10D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 7.88D-02 5.90D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 8.67D-04 4.77D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.75D-06 2.88D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.48D-08 2.17D-05. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.28D-10 1.84D-06. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-12 1.32D-07. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 6.31D-15 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 497 with 72 vectors. Isotropic polarizability for W= 0.000000 106.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52467 -20.47125 -20.46929 -11.35586 -11.35458 Alpha occ. eigenvalues -- -11.25723 -11.25491 -11.22954 -11.22917 -11.22003 Alpha occ. eigenvalues -- -11.21877 -11.19631 -11.19422 -1.47807 -1.41629 Alpha occ. eigenvalues -- -1.36824 -1.18146 -1.11966 -1.04509 -1.03334 Alpha occ. eigenvalues -- -0.93436 -0.87398 -0.85332 -0.81377 -0.79268 Alpha occ. eigenvalues -- -0.72332 -0.71429 -0.69592 -0.67238 -0.66069 Alpha occ. eigenvalues -- -0.64511 -0.63098 -0.60850 -0.60623 -0.58398 Alpha occ. eigenvalues -- -0.57583 -0.57483 -0.54737 -0.54362 -0.50817 Alpha occ. eigenvalues -- -0.48888 -0.48520 -0.46477 -0.44942 -0.43598 Alpha occ. eigenvalues -- -0.33717 -0.28702 Alpha virt. eigenvalues -- 0.00123 0.08102 0.17776 0.22060 0.23346 Alpha virt. eigenvalues -- 0.25949 0.26352 0.27017 0.29038 0.30039 Alpha virt. eigenvalues -- 0.31286 0.31404 0.33973 0.35129 0.36046 Alpha virt. eigenvalues -- 0.36062 0.38346 0.38785 0.39174 0.40654 Alpha virt. eigenvalues -- 0.44962 0.49084 0.55249 0.55902 0.56367 Alpha virt. eigenvalues -- 0.59700 0.66965 0.71080 0.84122 0.87045 Alpha virt. eigenvalues -- 0.89372 0.91982 0.94616 0.96011 0.97771 Alpha virt. eigenvalues -- 0.98691 1.00142 1.00293 1.00403 1.01912 Alpha virt. eigenvalues -- 1.04022 1.04253 1.06129 1.08530 1.09972 Alpha virt. eigenvalues -- 1.15050 1.15877 1.17181 1.21479 1.23271 Alpha virt. eigenvalues -- 1.24758 1.25071 1.26937 1.28232 1.28542 Alpha virt. eigenvalues -- 1.30495 1.31431 1.34134 1.34691 1.35321 Alpha virt. eigenvalues -- 1.35545 1.39459 1.41280 1.45543 1.49201 Alpha virt. eigenvalues -- 1.57982 1.60318 1.68965 1.74247 1.74732 Alpha virt. eigenvalues -- 1.81126 1.91287 1.91840 1.92601 1.94235 Alpha virt. eigenvalues -- 1.96336 2.01069 2.01556 2.02379 2.10079 Alpha virt. eigenvalues -- 2.18068 2.19618 2.35566 2.39064 2.50621 Alpha virt. eigenvalues -- 2.53921 3.11562 3.52971 3.74662 3.91787 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.473980 0.400229 0.405354 -0.034623 0.422576 -0.034372 2 H 0.400229 0.390830 -0.034934 -0.001076 -0.021956 -0.002093 3 C 0.405354 -0.034934 5.479395 0.399854 -0.132304 0.003715 4 H -0.034623 -0.001076 0.399854 0.388492 0.002006 -0.000024 5 C 0.422576 -0.021956 -0.132304 0.002006 5.593209 0.374231 6 H -0.034372 -0.002093 0.003715 -0.000024 0.374231 0.445799 7 C -0.133501 0.002019 0.414170 -0.021756 -0.078267 0.000570 8 H 0.003673 -0.000024 -0.034020 -0.002018 0.000568 -0.000002 9 C -0.116425 0.001651 0.011610 -0.000036 0.270343 -0.042175 10 H 0.004919 -0.000022 -0.000279 0.000002 -0.045781 -0.000365 11 H -0.007319 0.000008 0.000959 -0.000011 -0.036572 -0.000894 12 C 0.011753 -0.000035 -0.116380 0.001609 -0.069847 0.002923 13 H -0.000269 0.000002 0.004882 -0.000021 0.003158 -0.000057 14 H 0.001004 -0.000012 -0.007183 0.000001 0.003081 -0.000020 15 C -0.077480 0.001021 -0.052795 -0.000051 0.076687 -0.012345 16 C -0.067561 -0.000104 -0.079323 0.000806 -0.042187 0.001086 17 O 0.000680 -0.000067 -0.000097 -0.000056 0.000112 -0.000001 18 C -0.000032 -0.000067 -0.012930 0.000960 0.000260 -0.000018 19 C -0.009778 0.000948 0.000457 -0.000054 -0.001848 0.000519 20 O 0.000119 0.000001 -0.001061 0.000285 0.000001 0.000000 21 O -0.000876 0.000155 0.000089 0.000001 -0.000309 0.000408 22 H 0.001514 0.000006 -0.010301 -0.000014 0.003513 -0.000036 23 H -0.007663 -0.000033 0.001234 0.000006 -0.037855 -0.001134 7 8 9 10 11 12 1 C -0.133501 0.003673 -0.116425 0.004919 -0.007319 0.011753 2 H 0.002019 -0.000024 0.001651 -0.000022 0.000008 -0.000035 3 C 0.414170 -0.034020 0.011610 -0.000279 0.000959 -0.116380 4 H -0.021756 -0.002018 -0.000036 0.000002 -0.000011 0.001609 5 C -0.078267 0.000568 0.270343 -0.045781 -0.036572 -0.069847 6 H 0.000570 -0.000002 -0.042175 -0.000365 -0.000894 0.002923 7 C 5.599950 0.373477 -0.069637 0.003181 0.003072 0.268861 8 H 0.373477 0.440982 0.002863 -0.000056 -0.000021 -0.041876 9 C -0.069637 0.002863 5.472189 0.374955 0.392563 0.200951 10 H 0.003181 -0.000056 0.374955 0.494408 -0.026432 -0.035024 11 H 0.003072 -0.000021 0.392563 -0.026432 0.446854 -0.039282 12 C 0.268861 -0.041876 0.200951 -0.035024 -0.039282 5.473546 13 H -0.045801 -0.000404 -0.034950 -0.003916 0.001905 0.375477 14 H -0.036634 -0.000786 -0.039094 0.001919 -0.004989 0.391945 15 C -0.032529 0.000751 -0.002241 0.000114 0.000296 -0.001337 16 C 0.079773 -0.010011 -0.001416 0.000140 -0.000041 -0.002512 17 O 0.000137 0.000000 -0.000001 0.000000 0.000000 0.000000 18 C -0.003265 0.000555 -0.000017 0.000001 0.000000 0.000198 19 C 0.000092 -0.000010 0.000190 -0.000002 -0.000001 -0.000015 20 O -0.000285 0.000356 0.000000 0.000000 0.000000 0.000002 21 O 0.000001 0.000000 0.000001 0.000000 0.000000 0.000000 22 H -0.035488 -0.001034 0.000027 -0.000018 0.000009 -0.000343 23 H 0.003177 -0.000027 -0.000333 0.000445 -0.000056 -0.000012 13 14 15 16 17 18 1 C -0.000269 0.001004 -0.077480 -0.067561 0.000680 -0.000032 2 H 0.000002 -0.000012 0.001021 -0.000104 -0.000067 -0.000067 3 C 0.004882 -0.007183 -0.052795 -0.079323 -0.000097 -0.012930 4 H -0.000021 0.000001 -0.000051 0.000806 -0.000056 0.000960 5 C 0.003158 0.003081 0.076687 -0.042187 0.000112 0.000260 6 H -0.000057 -0.000020 -0.012345 0.001086 -0.000001 -0.000018 7 C -0.045801 -0.036634 -0.032529 0.079773 0.000137 -0.003265 8 H -0.000404 -0.000786 0.000751 -0.010011 0.000000 0.000555 9 C -0.034950 -0.039094 -0.002241 -0.001416 -0.000001 -0.000017 10 H -0.003916 0.001919 0.000114 0.000140 0.000000 0.000001 11 H 0.001905 -0.004989 0.000296 -0.000041 0.000000 0.000000 12 C 0.375477 0.391945 -0.001337 -0.002512 0.000000 0.000198 13 H 0.493308 -0.026323 0.000122 0.000122 0.000000 -0.000001 14 H -0.026323 0.447344 -0.000034 0.000298 0.000000 -0.000002 15 C 0.000122 -0.000034 6.153079 0.072209 -0.094085 -0.070849 16 C 0.000122 0.000298 0.072209 6.163966 -0.092990 0.145430 17 O 0.000000 0.000000 -0.094085 -0.092990 8.533960 0.202175 18 C -0.000001 -0.000002 -0.070849 0.145430 0.202175 4.388381 19 C 0.000000 0.000000 0.142169 -0.072010 0.202411 -0.082522 20 O 0.000000 0.000000 0.004228 -0.079790 -0.038100 0.555184 21 O 0.000000 0.000000 -0.079159 0.004227 -0.038071 -0.000969 22 H 0.000402 -0.000054 -0.019789 0.382566 0.000959 -0.017886 23 H -0.000018 0.000008 0.385653 -0.019619 0.000949 0.002064 19 20 21 22 23 1 C -0.009778 0.000119 -0.000876 0.001514 -0.007663 2 H 0.000948 0.000001 0.000155 0.000006 -0.000033 3 C 0.000457 -0.001061 0.000089 -0.010301 0.001234 4 H -0.000054 0.000285 0.000001 -0.000014 0.000006 5 C -0.001848 0.000001 -0.000309 0.003513 -0.037855 6 H 0.000519 0.000000 0.000408 -0.000036 -0.001134 7 C 0.000092 -0.000285 0.000001 -0.035488 0.003177 8 H -0.000010 0.000356 0.000000 -0.001034 -0.000027 9 C 0.000190 0.000000 0.000001 0.000027 -0.000333 10 H -0.000002 0.000000 0.000000 -0.000018 0.000445 11 H -0.000001 0.000000 0.000000 0.000009 -0.000056 12 C -0.000015 0.000002 0.000000 -0.000343 -0.000012 13 H 0.000000 0.000000 0.000000 0.000402 -0.000018 14 H 0.000000 0.000000 0.000000 -0.000054 0.000008 15 C 0.142169 0.004228 -0.079159 -0.019789 0.385653 16 C -0.072010 -0.079790 0.004227 0.382566 -0.019619 17 O 0.202411 -0.038100 -0.038071 0.000959 0.000949 18 C -0.082522 0.555184 -0.000969 -0.017886 0.002064 19 C 4.389336 -0.000958 0.555355 0.002127 -0.018509 20 O -0.000958 8.147521 -0.000001 -0.001661 -0.000002 21 O 0.555355 -0.000001 8.143584 -0.000002 -0.001599 22 H 0.002127 -0.001661 -0.000002 0.361108 -0.000515 23 H -0.018509 -0.000002 -0.001599 -0.000515 0.363451 Mulliken charges: 1 1 C -0.235903 2 H 0.263554 3 C -0.240113 4 H 0.265720 5 C -0.282821 6 H 0.264287 7 C -0.291317 8 H 0.267064 9 C -0.421020 10 H 0.231811 11 H 0.269954 12 C -0.420601 13 H 0.232381 14 H 0.269531 15 C -0.393633 16 C -0.383057 17 O -0.677916 18 C 0.893351 19 C 0.892104 20 O -0.585840 21 O -0.582833 22 H 0.334909 23 H 0.330389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027651 3 C 0.025607 5 C -0.018534 7 C -0.024253 9 C 0.080744 12 C 0.081311 15 C -0.063244 16 C -0.048148 17 O -0.677916 18 C 0.893351 19 C 0.892104 20 O -0.585840 21 O -0.582833 APT charges: 1 1 C -0.220492 2 H 0.082956 3 C -0.208732 4 H 0.085176 5 C 0.127498 6 H -0.009843 7 C 0.125999 8 H -0.013212 9 C 0.093205 10 H -0.014293 11 H 0.013021 12 C 0.084133 13 H -0.013933 14 H 0.011292 15 C -0.301493 16 C -0.345418 17 O -0.873401 18 C 1.273083 19 C 1.271959 20 O -0.754359 21 O -0.759740 22 H 0.180487 23 H 0.166107 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.137536 3 C -0.123557 5 C 0.117655 7 C 0.112787 9 C 0.091933 12 C 0.081493 15 C -0.135386 16 C -0.164931 17 O -0.873401 18 C 1.273083 19 C 1.271959 20 O -0.754359 21 O -0.759740 Electronic spatial extent (au): = 2079.5905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5746 Y= -0.1872 Z= -1.0976 Tot= 8.6466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.3281 YY= -85.8167 ZZ= -75.7638 XY= 0.0458 XZ= -1.5038 YZ= 0.0948 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0252 YY= -4.5138 ZZ= 5.5391 XY= 0.0458 XZ= -1.5038 YZ= 0.0948 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.7520 YYY= -1.8815 ZZZ= 11.2848 XYY= -38.3878 XXY= 1.7711 XXZ= -9.5263 XZZ= 5.2949 YZZ= 0.1287 YYZ= -1.9409 XYZ= 0.1761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1591.0111 YYYY= -877.0463 ZZZZ= -286.3802 XXXY= 5.5834 XXXZ= -24.5383 YYYX= -1.5159 YYYZ= 0.8218 ZZZX= 20.7924 ZZZY= 0.4517 XXYY= -459.3482 XXZZ= -311.0339 YYZZ= -167.7197 XXYZ= -0.2742 YYXZ= -2.7457 ZZXY= -0.3172 N-N= 8.017472949095D+02 E-N=-3.019577741306D+03 KE= 6.035179608307D+02 Exact polarizability: 125.493 -1.785 119.725 -0.752 0.146 73.448 Approx polarizability: 107.396 -2.278 128.592 0.825 0.338 78.952 Calling FoFJK, ICntrl= 100127 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 0.039243278 -0.030071848 -0.035526530 2 1 -0.004661918 0.009994125 -0.010635373 3 6 -0.036200839 -0.026221274 -0.034809994 4 1 0.004722115 0.010100520 -0.010752050 5 6 0.022858832 -0.058089345 0.128897723 6 1 -0.010184842 0.012323217 -0.004103423 7 6 -0.018630471 -0.059985198 0.125901399 8 1 0.010107849 0.014722889 -0.004865475 9 6 -0.006603160 0.028918081 -0.036203448 10 1 -0.005691268 -0.003005189 0.007565264 11 1 0.000814240 0.015772567 0.002790243 12 6 0.006373388 0.028822598 -0.035548160 13 1 0.005597588 -0.002906605 0.007684045 14 1 -0.000774335 0.015567070 0.002859048 15 6 0.039739639 -0.013195023 -0.027000892 16 6 -0.044123281 0.000459732 -0.028192845 17 8 -0.000139459 -0.015924966 -0.033569450 18 6 -0.033181856 0.001397042 0.017965749 19 6 0.033007494 0.001609720 0.019400860 20 8 0.045892263 -0.006327229 -0.013908438 21 8 -0.046840106 -0.007204869 -0.012997360 22 1 0.003652571 0.041577472 -0.013137638 23 1 -0.004977722 0.041666512 -0.011813256 ------------------------------------------------------------------- Cartesian Forces: Max 0.128897723 RMS 0.032171168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054400237 RMS 0.016550790 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.26646 -0.00499 0.00066 0.00227 0.00835 Eigenvalues --- 0.01224 0.01595 0.01602 0.01945 0.02008 Eigenvalues --- 0.02164 0.02390 0.02486 0.02981 0.03546 Eigenvalues --- 0.04251 0.04446 0.04634 0.04861 0.05575 Eigenvalues --- 0.05719 0.05964 0.06341 0.06607 0.07118 Eigenvalues --- 0.07746 0.08163 0.08971 0.09670 0.10771 Eigenvalues --- 0.11928 0.12158 0.12564 0.13343 0.17794 Eigenvalues --- 0.19234 0.19731 0.20668 0.21282 0.23932 Eigenvalues --- 0.25052 0.25326 0.26469 0.27266 0.27391 Eigenvalues --- 0.30644 0.33586 0.33740 0.33975 0.34202 Eigenvalues --- 0.34606 0.34858 0.35088 0.35149 0.35301 Eigenvalues --- 0.36739 0.37017 0.37127 0.39717 0.47850 Eigenvalues --- 0.60547 0.84535 0.85657 Eigenvectors required to have negative eigenvalues: A44 A45 R5 R3 D58 1 -0.38077 -0.37954 0.25564 0.25007 -0.24824 D64 R8 A9 R11 A15 1 0.22431 -0.20980 0.19970 -0.19677 0.19632 RFO step: Lambda0=1.274512742D-03 Lambda=-1.31781645D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.04751065 RMS(Int)= 0.00178239 Iteration 2 RMS(Cart)= 0.00287318 RMS(Int)= 0.00069824 Iteration 3 RMS(Cart)= 0.00000613 RMS(Int)= 0.00069823 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05263 -0.01142 0.00000 -0.00818 -0.00818 2.04446 R2 2.54000 0.03144 0.00000 0.03510 0.03403 2.57403 R3 2.86511 -0.04448 0.00000 -0.08882 -0.08923 2.77588 R4 2.05263 -0.01155 0.00000 -0.00850 -0.00850 2.04413 R5 2.86511 -0.04044 0.00000 -0.08508 -0.08556 2.77955 R6 2.06878 -0.01033 0.00000 -0.00904 -0.00904 2.05973 R7 2.95346 -0.01687 0.00000 -0.02462 -0.02415 2.92931 R8 3.49390 0.03762 0.00000 0.04180 0.04171 3.53561 R9 2.06878 -0.01028 0.00000 -0.00923 -0.00923 2.05954 R10 2.95346 -0.01569 0.00000 -0.01485 -0.01521 2.93825 R11 3.41819 0.04094 0.00000 0.15677 0.15681 3.57500 R12 2.07438 -0.00915 0.00000 -0.00774 -0.00774 2.06664 R13 2.07031 -0.01153 0.00000 -0.00855 -0.00855 2.06175 R14 2.94810 0.00298 0.00000 0.00172 0.00188 2.94998 R15 2.07438 -0.00923 0.00000 -0.00757 -0.00757 2.06680 R16 2.07031 -0.01135 0.00000 -0.00921 -0.00921 2.06110 R17 2.53772 0.03488 0.00000 0.00506 0.00608 2.54379 R18 2.81405 -0.01524 0.00000 -0.01242 -0.01240 2.80165 R19 2.04006 -0.03723 0.00000 -0.01556 -0.01489 2.02518 R20 2.81405 -0.01621 0.00000 -0.00056 -0.00053 2.81352 R21 2.04006 -0.03892 0.00000 -0.03537 -0.03488 2.00519 R22 2.69831 -0.02107 0.00000 -0.02555 -0.02563 2.67269 R23 2.69831 -0.02136 0.00000 -0.01441 -0.01448 2.68383 R24 2.30079 -0.04827 0.00000 -0.01854 -0.01854 2.28226 R25 2.30079 -0.04906 0.00000 -0.01812 -0.01812 2.28268 A1 2.16761 -0.00103 0.00000 -0.01027 -0.00990 2.15771 A2 2.12095 -0.00539 0.00000 -0.00736 -0.00698 2.11397 A3 1.99463 0.00642 0.00000 0.01762 0.01682 2.01145 A4 2.16761 -0.00205 0.00000 -0.00863 -0.00830 2.15931 A5 1.99463 0.00849 0.00000 0.00788 0.00690 2.00153 A6 2.12095 -0.00644 0.00000 0.00075 0.00107 2.12202 A7 1.95827 -0.00012 0.00000 0.01156 0.00974 1.96801 A8 1.88888 -0.00136 0.00000 0.03832 0.03815 1.92703 A9 1.94168 0.04278 0.00000 0.00730 0.00709 1.94877 A10 1.92573 0.01697 0.00000 0.02683 0.02579 1.95152 A11 1.52986 -0.00119 0.00000 -0.00631 -0.00516 1.52470 A12 2.19046 -0.05440 0.00000 -0.07822 -0.07866 2.11180 A13 1.95827 0.00098 0.00000 0.00857 0.00763 1.96590 A14 1.88889 -0.00432 0.00000 0.02972 0.03032 1.91921 A15 1.90288 0.04390 0.00000 0.07042 0.07151 1.97440 A16 1.92572 0.01862 0.00000 0.01783 0.01627 1.94200 A17 1.57852 -0.00403 0.00000 -0.01575 -0.01678 1.56174 A18 2.18959 -0.05247 0.00000 -0.11299 -0.11368 2.07591 A19 1.90455 0.00390 0.00000 0.00999 0.01006 1.91461 A20 1.91157 -0.01206 0.00000 -0.01528 -0.01486 1.89671 A21 1.90695 0.00694 0.00000 0.00454 0.00358 1.91053 A22 1.87022 0.00231 0.00000 0.00211 0.00203 1.87226 A23 1.93584 0.00249 0.00000 0.00600 0.00594 1.94178 A24 1.93420 -0.00384 0.00000 -0.00749 -0.00704 1.92716 A25 1.90696 0.00857 0.00000 0.01034 0.00849 1.91545 A26 1.90454 0.00147 0.00000 0.00781 0.00842 1.91296 A27 1.91158 -0.01066 0.00000 -0.01730 -0.01693 1.89465 A28 1.93583 0.00325 0.00000 0.00708 0.00707 1.94290 A29 1.93420 -0.00552 0.00000 -0.01041 -0.00950 1.92470 A30 1.87022 0.00259 0.00000 0.00215 0.00193 1.87215 A31 1.90165 -0.00640 0.00000 0.00075 0.00048 1.90213 A32 2.25158 0.01630 0.00000 0.01569 0.01383 2.26541 A33 2.12995 -0.00989 0.00000 -0.01644 -0.01707 2.11288 A34 1.90165 -0.00484 0.00000 -0.00658 -0.00693 1.89472 A35 2.25158 0.01597 0.00000 0.02326 0.02098 2.27256 A36 2.12995 -0.01113 0.00000 -0.01667 -0.01737 2.11258 A37 1.88500 0.01833 0.00000 0.01113 0.01120 1.89620 A38 1.86824 -0.00383 0.00000 -0.00159 -0.00145 1.86679 A39 2.27546 0.00550 0.00000 -0.00063 -0.00070 2.27475 A40 2.13949 -0.00167 0.00000 0.00222 0.00215 2.14164 A41 1.86824 -0.00326 0.00000 -0.00371 -0.00357 1.86466 A42 2.27546 0.00475 0.00000 0.00738 0.00731 2.28277 A43 2.13949 -0.00148 0.00000 -0.00367 -0.00374 2.13575 A44 1.67632 -0.00964 0.00000 -0.09495 -0.09570 1.58062 A45 1.61300 -0.00749 0.00000 0.03989 0.04006 1.65305 D1 0.00000 -0.00076 0.00000 -0.00500 -0.00523 -0.00524 D2 3.14158 -0.00982 0.00000 -0.03215 -0.03245 3.10913 D3 3.14158 0.00918 0.00000 0.00616 0.00612 -3.13549 D4 -0.00002 0.00012 0.00000 -0.02099 -0.02110 -0.02112 D5 -0.00001 0.00142 0.00000 -0.00143 -0.00166 -0.00167 D6 2.12886 0.02174 0.00000 0.06603 0.06647 2.19533 D7 -1.68231 -0.01657 0.00000 -0.00245 -0.00320 -1.68551 D8 -3.14159 -0.00822 0.00000 -0.01226 -0.01270 3.12890 D9 -1.01272 0.01210 0.00000 0.05521 0.05543 -0.95729 D10 1.45929 -0.02621 0.00000 -0.01328 -0.01424 1.44506 D11 -3.14159 0.00743 0.00000 0.01716 0.01716 -3.12443 D12 1.01273 -0.01363 0.00000 -0.03118 -0.03081 0.98192 D13 -1.42067 0.02359 0.00000 0.03521 0.03525 -1.38541 D14 0.00000 -0.00136 0.00000 -0.00919 -0.00941 -0.00941 D15 -2.12887 -0.02243 0.00000 -0.05752 -0.05738 -2.18625 D16 1.72092 0.01480 0.00000 0.00887 0.00868 1.72960 D17 3.07909 -0.00259 0.00000 -0.02671 -0.02720 3.05188 D18 -1.16183 -0.00444 0.00000 -0.02713 -0.02754 -1.18937 D19 0.95982 -0.01237 0.00000 -0.04310 -0.04318 0.91664 D20 -1.05538 0.00714 0.00000 0.02986 0.03032 -1.02505 D21 0.98689 0.00529 0.00000 0.02943 0.02998 1.01687 D22 3.10854 -0.00264 0.00000 0.01347 0.01435 3.12288 D23 0.72781 -0.00970 0.00000 0.00144 0.00153 0.72934 D24 2.77007 -0.01155 0.00000 0.00102 0.00119 2.77126 D25 -1.39146 -0.01948 0.00000 -0.01495 -0.01445 -1.40591 D26 -0.23980 -0.00313 0.00000 -0.03021 -0.03172 -0.27152 D27 -2.21104 -0.00766 0.00000 -0.04101 -0.04100 -2.25204 D28 2.09197 -0.01368 0.00000 -0.04921 -0.04996 2.04201 D29 -0.95975 0.01244 0.00000 0.04290 0.04285 -0.91689 D30 -3.07902 0.00223 0.00000 0.02294 0.02335 -3.05567 D31 1.16190 0.00434 0.00000 0.02573 0.02591 1.18781 D32 -3.10847 0.00224 0.00000 0.00141 0.00104 -3.10743 D33 1.05545 -0.00797 0.00000 -0.01855 -0.01846 1.03698 D34 -0.98682 -0.00586 0.00000 -0.01576 -0.01590 -1.00273 D35 1.32634 0.02283 0.00000 0.07423 0.07304 1.39938 D36 -0.79293 0.01262 0.00000 0.05428 0.05353 -0.73940 D37 -2.83520 0.01474 0.00000 0.05706 0.05610 -2.77910 D38 0.24952 -0.00036 0.00000 -0.03261 -0.03246 0.21705 D39 2.23441 0.00619 0.00000 -0.01816 -0.01897 2.21544 D40 -2.03111 0.00841 0.00000 -0.04741 -0.04392 -2.07503 D41 -0.00005 0.00176 0.00000 -0.00440 -0.00475 -0.00480 D42 2.10016 0.01116 0.00000 0.01644 0.01596 2.11611 D43 -2.10795 0.01293 0.00000 0.01697 0.01675 -2.09121 D44 -2.10025 -0.00914 0.00000 -0.02351 -0.02347 -2.12372 D45 -0.00005 0.00027 0.00000 -0.00268 -0.00276 -0.00281 D46 2.07502 0.00203 0.00000 -0.00215 -0.00197 2.07305 D47 2.10785 -0.01115 0.00000 -0.02518 -0.02526 2.08259 D48 -2.07513 -0.00174 0.00000 -0.00434 -0.00456 -2.07968 D49 -0.00005 0.00002 0.00000 -0.00382 -0.00377 -0.00382 D50 0.00000 -0.00055 0.00000 0.02226 0.02232 0.02233 D51 -3.14159 0.00338 0.00000 -0.06566 -0.06626 3.07533 D52 -3.14159 -0.00221 0.00000 -0.05801 -0.05842 3.08318 D53 0.00001 0.00172 0.00000 -0.14593 -0.14701 -0.14700 D54 0.00000 -0.00046 0.00000 -0.01617 -0.01631 -0.01631 D55 3.14159 0.00007 0.00000 -0.01747 -0.01706 3.12452 D56 3.14159 0.00106 0.00000 0.05741 0.05609 -3.08550 D57 -0.00001 0.00159 0.00000 0.05611 0.05534 0.05533 D58 -1.44815 -0.00773 0.00000 0.04771 0.04785 -1.40029 D59 1.69345 -0.00959 0.00000 -0.04184 -0.04129 1.65215 D60 0.00000 0.00136 0.00000 -0.02048 -0.02046 -0.02047 D61 3.14159 0.00097 0.00000 -0.01771 -0.01711 3.12448 D62 3.14159 -0.00224 0.00000 0.06011 0.05848 -3.08312 D63 -0.00001 -0.00263 0.00000 0.06289 0.06183 0.06182 D64 1.49592 0.00114 0.00000 0.08599 0.08620 1.58212 D65 -1.64567 0.00553 0.00000 -0.01210 -0.01185 -1.65752 D66 0.00000 -0.00162 0.00000 0.00987 0.00989 0.00989 D67 -3.14159 -0.00127 0.00000 0.00736 0.00686 -3.13473 D68 0.00000 0.00131 0.00000 0.00293 0.00302 0.00302 D69 -3.14159 0.00083 0.00000 0.00411 0.00370 -3.13789 Item Value Threshold Converged? Maximum Force 0.054400 0.000450 NO RMS Force 0.016551 0.000300 NO Maximum Displacement 0.198822 0.001800 NO RMS Displacement 0.049146 0.001200 NO Predicted change in Energy=-4.868713D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.998377 2.941659 2.141248 2 1 0 2.609437 2.951018 3.033986 3 6 0 0.636393 2.948114 2.159272 4 1 0 0.047909 2.958431 3.066838 5 6 0 2.607262 2.935764 0.804466 6 1 0 3.696703 2.943467 0.837319 7 6 0 0.004745 2.976312 0.831227 8 1 0 -1.083590 2.998004 0.884713 9 6 0 2.064574 1.748546 -0.031528 10 1 0 2.454268 1.807437 -1.051659 11 1 0 2.433199 0.818072 0.402852 12 6 0 0.503769 1.774361 -0.019571 13 1 0 0.099529 1.849219 -1.033069 14 1 0 0.113842 0.854217 0.417342 15 6 0 2.010904 5.085705 0.779768 16 6 0 0.665254 5.051462 0.789104 17 8 0 1.328415 6.137692 2.745055 18 6 0 0.182486 5.730349 2.023090 19 6 0 2.484843 5.756820 2.013865 20 8 0 -0.941822 5.934890 2.413829 21 8 0 3.603598 5.982494 2.409571 22 1 0 -0.016180 4.701377 0.054924 23 1 0 2.703131 4.658874 0.081823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081880 0.000000 3 C 1.362119 2.158248 0.000000 4 H 2.159010 2.561749 1.081709 0.000000 5 C 1.468931 2.229573 2.391647 3.416010 0.000000 6 H 2.141154 2.451030 3.333628 4.276058 1.089963 7 C 2.385775 3.411335 1.470877 2.236099 2.602970 8 H 3.328750 4.273175 2.141338 2.458358 3.692248 9 C 2.479688 3.337692 2.877198 3.889811 1.550123 10 H 3.418910 4.245509 3.862110 4.906869 2.177551 11 H 2.778617 3.391664 3.294026 4.167441 2.162455 12 C 2.874992 3.891346 2.478436 3.337028 2.540192 13 H 3.856856 4.904543 3.418602 4.247618 3.293302 14 H 3.298596 4.179879 2.773407 3.384064 3.271061 15 C 2.539825 3.161744 2.891644 3.689083 2.231255 16 C 2.838446 3.637473 2.510431 3.154357 2.871900 17 O 3.320852 3.446649 3.315938 3.442520 3.956473 18 C 3.329897 3.825792 2.822305 2.964971 3.895419 19 C 2.859722 2.988093 3.365522 3.857251 3.071806 20 O 4.204581 4.679693 3.387682 3.203951 4.917398 21 O 3.448972 3.250861 4.251401 4.713797 3.584915 22 H 3.392314 4.339635 2.815681 3.480459 3.249869 23 H 2.772496 3.411864 3.393214 4.341892 1.870966 6 7 8 9 10 6 H 0.000000 7 C 3.692109 0.000000 8 H 4.780838 1.089864 0.000000 9 C 2.201494 2.548460 3.508785 0.000000 10 H 2.530306 3.303285 4.205166 1.093617 0.000000 11 H 2.510480 3.277025 4.165585 1.091033 1.759230 12 C 3.506551 1.554854 2.198804 1.561064 2.206976 13 H 4.199451 2.180579 2.529301 2.207855 2.355183 14 H 4.168721 2.164830 2.499620 2.192410 2.923044 15 C 2.726611 2.911505 3.734354 3.434779 3.781234 16 C 3.692647 2.178140 2.698942 3.679780 4.136746 17 O 4.410364 3.925451 4.374504 5.245564 5.868022 18 C 4.639233 3.006134 3.219403 4.859882 5.477618 19 C 3.281435 3.909059 4.649706 4.519571 4.999599 20 O 5.740201 3.486230 3.314151 5.704705 6.370157 21 O 3.422912 4.947731 5.762126 5.123853 5.543660 22 H 4.181852 1.891807 2.174717 3.613339 3.962641 23 H 2.121457 3.267094 4.212170 2.981713 3.078539 11 12 13 14 15 11 H 0.000000 12 C 2.194455 0.000000 13 H 2.927653 1.093706 0.000000 14 H 2.319684 1.090688 1.758957 0.000000 15 C 4.305007 3.724969 4.173077 4.651417 0.000000 16 C 4.603956 3.379264 3.727562 4.249603 1.346118 17 O 5.916487 5.230856 5.845972 5.899876 2.331270 18 C 5.641041 4.463802 4.940663 5.134179 2.303156 19 C 5.195120 4.890757 5.499353 5.675037 1.482568 20 O 6.451095 5.032015 5.445937 5.560002 3.479922 21 O 5.662862 5.763511 6.419831 6.515105 2.448910 22 H 4.604408 2.973772 3.054819 3.866379 2.186819 23 H 3.863636 3.628758 3.989472 4.614369 1.071677 16 17 18 19 20 16 C 0.000000 17 O 2.333543 0.000000 18 C 1.488850 1.414325 0.000000 19 C 2.304013 1.420222 2.302528 0.000000 20 O 2.450076 2.303218 1.207718 3.454521 0.000000 21 O 3.482326 2.305015 3.452094 1.207942 4.545671 22 H 1.061099 3.332827 2.229781 3.347615 2.818297 23 H 2.192558 3.342088 3.357116 2.232918 4.511336 21 22 23 21 O 0.000000 22 H 4.504266 0.000000 23 H 2.825106 2.719776 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793218 -0.686362 1.169859 2 1 0 -0.381281 -1.283259 1.972658 3 6 0 -0.805982 0.675694 1.172553 4 1 0 -0.409994 1.278322 1.978858 5 6 0 -1.373137 -1.316007 -0.023876 6 1 0 -1.330629 -2.404589 0.010795 7 6 0 -1.375550 1.286924 -0.038013 8 1 0 -1.353750 2.376157 -0.008001 9 6 0 -2.817061 -0.803105 -0.258175 10 1 0 -3.204118 -1.207769 -1.197553 11 1 0 -3.455287 -1.177939 0.543399 12 6 0 -2.818959 0.757905 -0.270988 13 1 0 -3.204192 1.147329 -1.217633 14 1 0 -3.461535 1.141641 0.522387 15 6 0 0.535985 -0.690007 -0.994378 16 6 0 0.483162 0.655012 -0.981500 17 8 0 2.330034 0.037683 0.304343 18 6 0 1.625064 1.166407 -0.174526 19 6 0 1.689549 -1.135217 -0.176400 20 8 0 1.958397 2.299420 0.077969 21 8 0 2.087642 -2.244400 0.088852 22 1 0 -0.166695 1.319956 -1.492837 23 1 0 -0.140228 -1.398935 -1.428714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3496145 0.7602915 0.5698559 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.6071940143 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.40D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\29.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005842 0.002796 0.004689 Ang= -0.92 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.456704602 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0027 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 5.01D+01 4.21D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D+00 2.04D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 7.28D-02 5.39D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 8.03D-04 4.33D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.51D-06 2.59D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.34D-08 2.20D-05. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-10 2.01D-06. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-12 1.15D-07. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 5.79D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 498 with 72 vectors. Isotropic polarizability for W= 0.000000 102.92 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. Calling FoFJK, ICntrl= 100127 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 0.026998409 -0.023887437 -0.029498934 2 1 -0.003806137 0.010973453 -0.007263372 3 6 -0.025076646 -0.020808569 -0.029406599 4 1 0.003818242 0.011065803 -0.007334256 5 6 0.020984307 -0.057656431 0.110757770 6 1 -0.007330039 0.011256411 -0.005497846 7 6 -0.016770621 -0.056931136 0.108883159 8 1 0.007311813 0.012755991 -0.005793234 9 6 -0.007365327 0.029347836 -0.031723540 10 1 -0.005003773 -0.002712795 0.004984031 11 1 0.001766184 0.011674592 0.003037457 12 6 0.006583909 0.028973970 -0.030762163 13 1 0.005158145 -0.002722755 0.004894700 14 1 -0.001514216 0.011536569 0.002975229 15 6 0.027135119 -0.012448081 -0.018194214 16 6 -0.027651224 -0.001100489 -0.018918247 17 8 0.000431637 -0.012117330 -0.023822717 18 6 -0.021616220 0.001458506 0.012005624 19 6 0.020607514 0.000874575 0.014467345 20 8 0.029968007 -0.004311873 -0.008463460 21 8 -0.030299941 -0.004805051 -0.009156695 22 1 -0.001397317 0.032964607 -0.019219389 23 1 -0.002931827 0.036619636 -0.016950646 ------------------------------------------------------------------- Cartesian Forces: Max 0.110757770 RMS 0.026897883 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046715874 RMS 0.013036952 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.23877 -0.00211 0.00116 0.00318 0.01097 Eigenvalues --- 0.01292 0.01646 0.01726 0.01964 0.02094 Eigenvalues --- 0.02202 0.02541 0.02802 0.03220 0.03746 Eigenvalues --- 0.04130 0.04503 0.04594 0.04866 0.05711 Eigenvalues --- 0.06020 0.06261 0.06549 0.06744 0.07311 Eigenvalues --- 0.07902 0.08553 0.09343 0.09818 0.11118 Eigenvalues --- 0.12189 0.12425 0.13093 0.14038 0.18478 Eigenvalues --- 0.20387 0.20688 0.21553 0.22252 0.25223 Eigenvalues --- 0.25612 0.26240 0.27859 0.28598 0.29939 Eigenvalues --- 0.32590 0.34485 0.34590 0.34884 0.34923 Eigenvalues --- 0.35804 0.35908 0.36162 0.36185 0.36321 Eigenvalues --- 0.37563 0.38082 0.38160 0.40699 0.45697 Eigenvalues --- 0.58069 0.90681 0.91946 Eigenvectors required to have negative eigenvalues: A44 A45 D58 D64 R5 1 0.38819 0.36526 0.24582 -0.24257 -0.23258 R3 R8 A15 A9 R11 1 -0.22938 0.21684 -0.21188 -0.19688 0.19171 RFO step: Lambda0=8.734509777D-04 Lambda=-1.04183206D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.05406396 RMS(Int)= 0.00205549 Iteration 2 RMS(Cart)= 0.00369647 RMS(Int)= 0.00082625 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00082624 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04446 -0.00805 0.00000 -0.00659 -0.00659 2.03787 R2 2.57403 0.02350 0.00000 0.03120 0.03001 2.60404 R3 2.77588 -0.03413 0.00000 -0.06542 -0.06601 2.70987 R4 2.04413 -0.00813 0.00000 -0.00601 -0.00601 2.03813 R5 2.77955 -0.03122 0.00000 -0.06833 -0.06876 2.71080 R6 2.05973 -0.00741 0.00000 -0.00709 -0.00709 2.05264 R7 2.92931 -0.01242 0.00000 -0.01393 -0.01422 2.91509 R8 3.53561 0.03319 0.00000 0.15371 0.15364 3.68926 R9 2.05954 -0.00733 0.00000 -0.00716 -0.00716 2.05239 R10 2.93825 -0.01237 0.00000 -0.02151 -0.02098 2.91727 R11 3.57500 0.03604 0.00000 0.04969 0.04971 3.62470 R12 2.06664 -0.00658 0.00000 -0.00566 -0.00566 2.06097 R13 2.06175 -0.00815 0.00000 -0.00678 -0.00678 2.05497 R14 2.94998 0.00217 0.00000 0.00228 0.00263 2.95262 R15 2.06680 -0.00663 0.00000 -0.00624 -0.00624 2.06056 R16 2.06110 -0.00800 0.00000 -0.00584 -0.00584 2.05526 R17 2.54379 0.02435 0.00000 0.00062 0.00152 2.54532 R18 2.80165 -0.01008 0.00000 0.00277 0.00280 2.80444 R19 2.02518 -0.02610 0.00000 -0.02514 -0.02465 2.00053 R20 2.81352 -0.01085 0.00000 -0.01048 -0.01046 2.80305 R21 2.00519 -0.02480 0.00000 -0.00594 -0.00534 1.99985 R22 2.67269 -0.01509 0.00000 -0.00839 -0.00846 2.66423 R23 2.68383 -0.01536 0.00000 -0.02237 -0.02243 2.66140 R24 2.28226 -0.03137 0.00000 -0.01185 -0.01185 2.27041 R25 2.28268 -0.03196 0.00000 -0.01257 -0.01257 2.27011 A1 2.15771 -0.00145 0.00000 -0.00838 -0.00798 2.14973 A2 2.11397 -0.00330 0.00000 0.00362 0.00401 2.11798 A3 2.01145 0.00466 0.00000 0.00444 0.00318 2.01463 A4 2.15931 -0.00229 0.00000 -0.01135 -0.01092 2.14839 A5 2.00153 0.00639 0.00000 0.01823 0.01729 2.01882 A6 2.12202 -0.00428 0.00000 -0.00705 -0.00658 2.11543 A7 1.96801 0.00026 0.00000 0.00853 0.00714 1.97515 A8 1.92703 0.00284 0.00000 0.03487 0.03544 1.96247 A9 1.94877 0.03223 0.00000 0.08066 0.08128 2.03005 A10 1.95152 0.01286 0.00000 0.01268 0.01137 1.96289 A11 1.52470 -0.00094 0.00000 -0.00407 -0.00496 1.51974 A12 2.11180 -0.04672 0.00000 -0.13825 -0.13863 1.97317 A13 1.96590 0.00100 0.00000 0.01563 0.01367 1.97957 A14 1.91921 0.00110 0.00000 0.03824 0.03786 1.95707 A15 1.97440 0.03407 0.00000 0.00050 0.00039 1.97479 A16 1.94200 0.01375 0.00000 0.02521 0.02391 1.96591 A17 1.56174 -0.00395 0.00000 -0.01345 -0.01223 1.54951 A18 2.07591 -0.04549 0.00000 -0.07146 -0.07186 2.00405 A19 1.91461 0.00349 0.00000 0.00885 0.00954 1.92414 A20 1.89671 -0.00965 0.00000 -0.01630 -0.01588 1.88082 A21 1.91053 0.00519 0.00000 0.00884 0.00688 1.91741 A22 1.87226 0.00180 0.00000 0.00178 0.00154 1.87380 A23 1.94178 0.00203 0.00000 0.00487 0.00490 1.94668 A24 1.92716 -0.00323 0.00000 -0.00870 -0.00776 1.91939 A25 1.91545 0.00562 0.00000 0.00593 0.00485 1.92029 A26 1.91296 0.00200 0.00000 0.00799 0.00812 1.92108 A27 1.89465 -0.00841 0.00000 -0.01379 -0.01334 1.88131 A28 1.94290 0.00272 0.00000 0.00532 0.00533 1.94823 A29 1.92470 -0.00420 0.00000 -0.00774 -0.00724 1.91746 A30 1.87215 0.00186 0.00000 0.00171 0.00159 1.87374 A31 1.90213 -0.00479 0.00000 -0.00527 -0.00568 1.89645 A32 2.26541 0.01302 0.00000 0.01966 0.01608 2.28149 A33 2.11288 -0.00828 0.00000 -0.00714 -0.00789 2.10499 A34 1.89472 -0.00337 0.00000 0.00204 0.00178 1.89650 A35 2.27256 0.01209 0.00000 0.01705 0.01384 2.28640 A36 2.11258 -0.00854 0.00000 -0.01176 -0.01234 2.10025 A37 1.89620 0.01323 0.00000 0.00865 0.00868 1.90487 A38 1.86679 -0.00281 0.00000 -0.00350 -0.00343 1.86336 A39 2.27475 0.00381 0.00000 0.00736 0.00732 2.28207 A40 2.14164 -0.00100 0.00000 -0.00385 -0.00389 2.13775 A41 1.86466 -0.00226 0.00000 -0.00123 -0.00114 1.86352 A42 2.28277 0.00323 0.00000 -0.00269 -0.00274 2.28003 A43 2.13575 -0.00098 0.00000 0.00392 0.00386 2.13962 A44 1.58062 -0.01070 0.00000 0.04598 0.04517 1.62579 A45 1.65305 -0.00778 0.00000 -0.10197 -0.10324 1.54982 D1 -0.00524 -0.00056 0.00000 0.00544 0.00567 0.00043 D2 3.10913 -0.00845 0.00000 -0.00173 -0.00185 3.10728 D3 -3.13549 0.00802 0.00000 0.03761 0.03801 -3.09748 D4 -0.02112 0.00014 0.00000 0.03045 0.03049 0.00937 D5 -0.00167 0.00155 0.00000 0.01091 0.01111 0.00944 D6 2.19533 0.02103 0.00000 0.06166 0.06189 2.25722 D7 -1.68551 -0.01253 0.00000 -0.02582 -0.02611 -1.71161 D8 3.12890 -0.00679 0.00000 -0.02047 -0.02068 3.10822 D9 -0.95729 0.01269 0.00000 0.03028 0.03010 -0.92719 D10 1.44506 -0.02087 0.00000 -0.05720 -0.05789 1.38717 D11 -3.12443 0.00607 0.00000 0.00758 0.00831 -3.11611 D12 0.98192 -0.01347 0.00000 -0.06582 -0.06592 0.91600 D13 -1.38541 0.01874 0.00000 -0.00037 0.00075 -1.38467 D14 -0.00941 -0.00160 0.00000 0.00050 0.00086 -0.00855 D15 -2.18625 -0.02114 0.00000 -0.07290 -0.07337 -2.25963 D16 1.72960 0.01107 0.00000 -0.00745 -0.00670 1.72289 D17 3.05188 -0.00451 0.00000 -0.03636 -0.03668 3.01520 D18 -1.18937 -0.00593 0.00000 -0.03860 -0.03868 -1.22805 D19 0.91664 -0.01264 0.00000 -0.05385 -0.05367 0.86297 D20 -1.02505 0.00776 0.00000 0.01138 0.01122 -1.01383 D21 1.01687 0.00635 0.00000 0.00914 0.00922 1.02610 D22 3.12288 -0.00037 0.00000 -0.00611 -0.00577 3.11711 D23 0.72934 -0.00885 0.00000 -0.05684 -0.05614 0.67319 D24 2.77126 -0.01027 0.00000 -0.05908 -0.05814 2.71312 D25 -1.40591 -0.01698 0.00000 -0.07432 -0.07314 -1.47905 D26 -0.27152 -0.00196 0.00000 0.06142 0.06143 -0.21009 D27 -2.25204 -0.00579 0.00000 0.04401 0.04408 -2.20795 D28 2.04201 -0.01033 0.00000 0.06151 0.05736 2.09937 D29 -0.91689 0.01245 0.00000 0.03902 0.03925 -0.87764 D30 -3.05567 0.00410 0.00000 0.02331 0.02394 -3.03172 D31 1.18781 0.00554 0.00000 0.02466 0.02517 1.21299 D32 -3.10743 0.00039 0.00000 -0.02765 -0.02841 -3.13585 D33 1.03698 -0.00797 0.00000 -0.04337 -0.04372 0.99326 D34 -1.00273 -0.00653 0.00000 -0.04202 -0.04249 -1.04521 D35 1.39938 0.01978 0.00000 0.00957 0.00887 1.40825 D36 -0.73940 0.01143 0.00000 -0.00615 -0.00644 -0.74583 D37 -2.77910 0.01287 0.00000 -0.00480 -0.00521 -2.78431 D38 0.21705 -0.00116 0.00000 0.04074 0.04270 0.25975 D39 2.21544 0.00440 0.00000 0.05182 0.05217 2.26761 D40 -2.07503 0.00723 0.00000 0.05612 0.05747 -2.01756 D41 -0.00480 0.00123 0.00000 0.01793 0.01823 0.01343 D42 2.11611 0.00936 0.00000 0.03554 0.03545 2.15156 D43 -2.09121 0.01069 0.00000 0.03603 0.03610 -2.05510 D44 -2.12372 -0.00796 0.00000 -0.00229 -0.00180 -2.12553 D45 -0.00281 0.00017 0.00000 0.01532 0.01542 0.01261 D46 2.07305 0.00150 0.00000 0.01581 0.01607 2.08912 D47 2.08259 -0.00940 0.00000 -0.00198 -0.00179 2.08080 D48 -2.07968 -0.00127 0.00000 0.01563 0.01543 -2.06426 D49 -0.00382 0.00006 0.00000 0.01613 0.01608 0.01226 D50 0.02233 -0.00028 0.00000 -0.02954 -0.02952 -0.00719 D51 3.07533 0.00161 0.00000 0.06736 0.06820 -3.13966 D52 3.08318 -0.00158 0.00000 0.07557 0.07590 -3.12410 D53 -0.14700 0.00031 0.00000 0.17247 0.17362 0.02662 D54 -0.01631 -0.00017 0.00000 0.02724 0.02715 0.01084 D55 3.12452 0.00041 0.00000 0.02233 0.02176 -3.13691 D56 -3.08550 -0.00015 0.00000 -0.06847 -0.06698 3.13070 D57 0.05533 0.00043 0.00000 -0.07337 -0.07238 -0.01705 D58 -1.40029 -0.00778 0.00000 -0.12098 -0.12055 -1.52084 D59 1.65215 -0.00893 0.00000 -0.00465 -0.00423 1.64792 D60 -0.02047 0.00070 0.00000 0.02140 0.02148 0.00101 D61 3.12448 0.00098 0.00000 0.02043 0.02005 -3.13866 D62 -3.08312 -0.00219 0.00000 -0.06660 -0.06544 3.13462 D63 0.06182 -0.00192 0.00000 -0.06758 -0.06688 -0.00505 D64 1.58212 0.00345 0.00000 -0.07043 -0.07094 1.51118 D65 -1.65752 0.00594 0.00000 0.03765 0.03713 -1.62039 D66 0.00989 -0.00069 0.00000 -0.00391 -0.00395 0.00594 D67 -3.13473 -0.00093 0.00000 -0.00300 -0.00264 -3.13737 D68 0.00302 0.00068 0.00000 -0.01315 -0.01314 -0.01012 D69 -3.13789 0.00015 0.00000 -0.00875 -0.00828 3.13702 Item Value Threshold Converged? Maximum Force 0.046716 0.000450 NO RMS Force 0.013037 0.000300 NO Maximum Displacement 0.245383 0.001800 NO RMS Displacement 0.056130 0.001200 NO Predicted change in Energy=-3.938284D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.970434 2.907213 2.187275 2 1 0 2.555534 2.928202 3.092898 3 6 0 0.592457 2.909032 2.179724 4 1 0 -0.001346 2.931991 3.079778 5 6 0 2.593318 2.931733 0.895854 6 1 0 3.677968 2.962780 0.945077 7 6 0 -0.021835 2.923032 0.883493 8 1 0 -1.106968 2.949421 0.920284 9 6 0 2.077066 1.809696 -0.028335 10 1 0 2.475274 1.937289 -1.035610 11 1 0 2.456439 0.864715 0.353268 12 6 0 0.514657 1.797336 -0.026539 13 1 0 0.110773 1.905791 -1.033562 14 1 0 0.153068 0.850453 0.367839 15 6 0 2.008973 5.047827 0.734482 16 6 0 0.662336 5.053602 0.761731 17 8 0 1.380389 6.124988 2.693233 18 6 0 0.215617 5.734159 2.001690 19 6 0 2.511414 5.733503 1.950952 20 8 0 -0.888427 5.954761 2.421092 21 8 0 3.634009 5.952346 2.318358 22 1 0 -0.047582 4.664591 0.080090 23 1 0 2.683480 4.669824 0.011394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078395 0.000000 3 C 1.377999 2.165162 0.000000 4 H 2.164507 2.556917 1.078530 0.000000 5 C 1.433999 2.197371 2.377452 3.391431 0.000000 6 H 2.112301 2.423672 3.323796 4.253851 1.086210 7 C 2.381015 3.394750 1.434491 2.196398 2.615197 8 H 3.328281 4.258477 2.115624 2.426132 3.700409 9 C 2.474841 3.349938 2.878910 3.903806 1.542598 10 H 3.403322 4.246520 3.850670 4.905048 2.175640 11 H 2.787755 3.431235 3.315057 4.212860 2.141424 12 C 2.872644 3.895500 2.471743 3.347074 2.541357 13 H 3.851620 4.904065 3.400547 4.240898 3.307300 14 H 3.292936 4.185072 2.777361 3.422171 3.250437 15 C 2.587339 3.217711 2.944433 3.744136 2.201217 16 C 2.889685 3.679111 2.571919 3.211705 2.872108 17 O 3.310321 3.429306 3.350658 3.500549 3.859877 18 C 3.332484 3.813049 2.855705 3.010232 3.837959 19 C 2.887287 3.029141 3.422334 3.928954 2.994971 20 O 4.185130 4.633816 3.395254 3.218373 4.856707 21 O 3.472392 3.302797 4.304883 4.787287 3.497236 22 H 3.406023 4.343762 2.810712 3.464414 3.262303 23 H 2.889583 3.541932 3.489186 4.432080 1.952270 6 7 8 9 10 6 H 0.000000 7 C 3.700529 0.000000 8 H 4.785019 1.086077 0.000000 9 C 2.200005 2.544864 3.512396 0.000000 10 H 2.534013 3.300031 4.205044 1.090621 0.000000 11 H 2.498849 3.264912 4.167179 1.087443 1.754922 12 C 3.508394 1.543753 2.203053 1.562458 2.209486 13 H 4.213919 2.174273 2.527760 2.210435 2.364712 14 H 4.149704 2.142913 2.509692 2.186062 2.922931 15 C 2.679052 2.942982 3.761239 3.327465 3.609171 16 C 3.674124 2.241037 2.753753 3.626098 4.028472 17 O 4.281878 3.936231 4.406191 5.149179 5.713131 18 C 4.559040 3.034664 3.267023 4.794518 5.361667 19 C 3.170100 3.931357 4.680393 4.416163 4.830331 20 O 5.655311 3.508073 3.366342 5.654681 6.277210 21 O 3.290189 4.959917 5.783514 5.009251 5.358400 22 H 4.186178 1.918111 2.184041 3.560381 3.879145 23 H 2.185124 3.336251 4.260677 2.923978 2.933652 11 12 13 14 15 11 H 0.000000 12 C 2.187362 0.000000 13 H 2.917068 1.090404 0.000000 14 H 2.303461 1.087598 1.754837 0.000000 15 C 4.224214 3.657571 4.074498 4.603994 0.000000 16 C 4.575196 3.353572 3.665516 4.252172 1.346924 17 O 5.856944 5.184132 5.770836 5.893598 2.322089 18 C 5.608036 4.438661 4.886732 5.150143 2.300650 19 C 5.124520 4.836416 5.414958 5.649090 1.484047 20 O 6.432154 5.024314 5.415459 5.599511 3.473055 21 O 5.579627 5.700264 6.326386 6.476943 2.442859 22 H 4.558926 2.923805 2.979308 3.830237 2.191920 23 H 3.827176 3.599502 3.917988 4.595393 1.058633 16 17 18 19 20 16 C 0.000000 17 O 2.322535 0.000000 18 C 1.483312 1.409849 0.000000 19 C 2.301217 1.408354 2.296358 0.000000 20 O 2.443448 2.291411 1.201448 3.439318 0.000000 21 O 3.472991 2.291100 3.439955 1.201290 4.523604 22 H 1.058275 3.316681 2.214903 3.345318 2.802116 23 H 2.189821 3.317802 3.344314 2.218762 4.496247 21 22 23 21 O 0.000000 22 H 4.496917 0.000000 23 H 2.805432 2.731931 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802463 -0.641160 1.229257 2 1 0 -0.377996 -1.192337 2.053252 3 6 0 -0.850300 0.735389 1.187962 4 1 0 -0.466008 1.361934 1.977257 5 6 0 -1.309598 -1.310076 0.066623 6 1 0 -1.224141 -2.391377 0.124385 7 6 0 -1.410534 1.302197 -0.004779 8 1 0 -1.407434 2.388260 -0.009320 9 6 0 -2.735091 -0.850311 -0.302422 10 1 0 -3.035523 -1.282337 -1.257696 11 1 0 -3.414102 -1.234288 0.455231 12 6 0 -2.797958 0.710568 -0.333725 13 1 0 -3.142514 1.079571 -1.300213 14 1 0 -3.498123 1.067342 0.418172 15 6 0 0.515135 -0.689935 -0.996923 16 6 0 0.486752 0.656647 -1.007683 17 8 0 2.302400 0.030952 0.298493 18 6 0 1.615319 1.161729 -0.188267 19 6 0 1.670189 -1.133949 -0.177717 20 8 0 1.956380 2.284501 0.069685 21 8 0 2.062266 -2.237825 0.088426 22 1 0 -0.179194 1.333360 -1.475146 23 1 0 -0.112037 -1.397744 -1.472702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3382740 0.7710395 0.5792924 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.9061862862 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.39D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\29.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006389 0.002473 -0.002965 Ang= 0.86 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.495842101 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.82D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D+00 2.18D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 6.86D-02 5.11D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 7.65D-04 4.27D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.43D-06 2.90D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.22D-08 2.49D-05. 67 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.04D-10 1.84D-06. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-12 1.03D-07. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 5.26D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 498 with 72 vectors. Isotropic polarizability for W= 0.000000 100.37 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. Calling FoFJK, ICntrl= 100127 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 0.016098775 -0.018463872 -0.022865390 2 1 -0.003068051 0.011207372 -0.004787033 3 6 -0.015227345 -0.016332423 -0.022374516 4 1 0.003100157 0.011369203 -0.004836464 5 6 0.021692352 -0.052993814 0.091382026 6 1 -0.005051923 0.009831637 -0.005988498 7 6 -0.016753817 -0.055128950 0.090109007 8 1 0.005125332 0.011385870 -0.006362143 9 6 -0.008157642 0.028722409 -0.025559475 10 1 -0.004289998 -0.002100561 0.002963130 11 1 0.001934449 0.008153152 0.002683804 12 6 0.007021121 0.027926909 -0.025776320 13 1 0.004549476 -0.002189494 0.002897421 14 1 -0.002279736 0.008184493 0.002694670 15 6 0.015206913 -0.011276271 -0.011531408 16 6 -0.018708239 -0.002378764 -0.012069094 17 8 -0.000227527 -0.008994196 -0.016162325 18 6 -0.013216294 0.001221362 0.008662291 19 6 0.013212911 0.000811837 0.009367885 20 8 0.018755377 -0.002964339 -0.005851312 21 8 -0.019122498 -0.002947782 -0.005294607 22 1 -0.001546737 0.028912334 -0.021246160 23 1 0.000952943 0.028043889 -0.020055490 ------------------------------------------------------------------- Cartesian Forces: Max 0.091382026 RMS 0.022280233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039148516 RMS 0.010228707 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.19853 -0.00013 0.00139 0.00416 0.01197 Eigenvalues --- 0.01436 0.01663 0.01805 0.01924 0.02153 Eigenvalues --- 0.02213 0.02650 0.02868 0.03289 0.03898 Eigenvalues --- 0.04020 0.04412 0.04600 0.04851 0.05762 Eigenvalues --- 0.06223 0.06541 0.06661 0.06856 0.07431 Eigenvalues --- 0.08052 0.08839 0.09893 0.10004 0.11490 Eigenvalues --- 0.12234 0.12803 0.13485 0.14628 0.18925 Eigenvalues --- 0.20055 0.21251 0.22169 0.22933 0.25791 Eigenvalues --- 0.25928 0.26096 0.28098 0.28687 0.33331 Eigenvalues --- 0.34716 0.35171 0.35311 0.35637 0.35933 Eigenvalues --- 0.36526 0.36691 0.36985 0.37066 0.37850 Eigenvalues --- 0.38469 0.38864 0.39784 0.42207 0.45363 Eigenvalues --- 0.56777 0.94976 0.96324 Eigenvectors required to have negative eigenvalues: A45 A44 D58 D64 A9 1 0.37742 0.37584 0.26412 -0.24373 -0.21065 R8 R5 A15 R3 R11 1 0.21002 -0.20564 -0.20487 -0.20369 0.20231 RFO step: Lambda0=5.963988693D-04 Lambda=-8.24176411D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.06203327 RMS(Int)= 0.00242616 Iteration 2 RMS(Cart)= 0.00441264 RMS(Int)= 0.00089529 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00089527 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00089527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03787 -0.00547 0.00000 -0.00436 -0.00436 2.03351 R2 2.60404 0.01697 0.00000 0.02784 0.02673 2.63077 R3 2.70987 -0.02363 0.00000 -0.05449 -0.05483 2.65503 R4 2.03813 -0.00550 0.00000 -0.00475 -0.00475 2.03338 R5 2.71080 -0.02192 0.00000 -0.04968 -0.05029 2.66050 R6 2.05264 -0.00504 0.00000 -0.00597 -0.00597 2.04667 R7 2.91509 -0.00941 0.00000 -0.01742 -0.01674 2.89835 R8 3.68926 0.02861 0.00000 0.05691 0.05700 3.74625 R9 2.05239 -0.00506 0.00000 -0.00543 -0.00543 2.04696 R10 2.91727 -0.00891 0.00000 -0.01503 -0.01556 2.90171 R11 3.62470 0.03114 0.00000 0.15675 0.15661 3.78132 R12 2.06097 -0.00455 0.00000 -0.00519 -0.00519 2.05578 R13 2.05497 -0.00547 0.00000 -0.00371 -0.00371 2.05126 R14 2.95262 0.00166 0.00000 0.00233 0.00254 2.95516 R15 2.06056 -0.00458 0.00000 -0.00378 -0.00378 2.05678 R16 2.05526 -0.00539 0.00000 -0.00443 -0.00443 2.05083 R17 2.54532 0.01684 0.00000 -0.00104 -0.00015 2.54517 R18 2.80444 -0.00644 0.00000 -0.00515 -0.00517 2.79927 R19 2.00053 -0.01562 0.00000 -0.00185 -0.00119 1.99934 R20 2.80305 -0.00690 0.00000 0.00333 0.00335 2.80641 R21 1.99985 -0.01661 0.00000 -0.01238 -0.01187 1.98798 R22 2.66423 -0.01032 0.00000 -0.01648 -0.01646 2.64776 R23 2.66140 -0.01047 0.00000 -0.00627 -0.00629 2.65511 R24 2.27041 -0.01982 0.00000 -0.00826 -0.00826 2.26215 R25 2.27011 -0.02003 0.00000 -0.00772 -0.00772 2.26239 A1 2.14973 -0.00168 0.00000 -0.01125 -0.01073 2.13900 A2 2.11798 -0.00204 0.00000 -0.00382 -0.00325 2.11473 A3 2.01463 0.00344 0.00000 0.01469 0.01354 2.02817 A4 2.14839 -0.00211 0.00000 -0.00911 -0.00859 2.13981 A5 2.01882 0.00445 0.00000 0.00685 0.00521 2.02404 A6 2.11543 -0.00255 0.00000 0.00112 0.00162 2.11705 A7 1.97515 0.00061 0.00000 0.02005 0.01800 1.99315 A8 1.96247 0.00486 0.00000 0.03584 0.03523 1.99770 A9 2.03005 0.02447 0.00000 -0.01198 -0.01229 2.01777 A10 1.96289 0.00931 0.00000 0.02270 0.02110 1.98399 A11 1.51974 -0.00120 0.00000 -0.01656 -0.01502 1.50472 A12 1.97317 -0.03915 0.00000 -0.06046 -0.06088 1.91229 A13 1.97957 0.00116 0.00000 0.01017 0.00854 1.98811 A14 1.95707 0.00349 0.00000 0.04146 0.04182 1.99889 A15 1.97479 0.02561 0.00000 0.08288 0.08345 2.05824 A16 1.96591 0.00989 0.00000 0.01137 0.00961 1.97552 A17 1.54951 -0.00321 0.00000 -0.00776 -0.00857 1.54094 A18 2.00405 -0.03826 0.00000 -0.15053 -0.15078 1.85328 A19 1.92414 0.00294 0.00000 0.00787 0.00794 1.93208 A20 1.88082 -0.00730 0.00000 -0.01517 -0.01458 1.86625 A21 1.91741 0.00357 0.00000 0.00909 0.00790 1.92532 A22 1.87380 0.00131 0.00000 0.00138 0.00124 1.87503 A23 1.94668 0.00162 0.00000 0.00341 0.00342 1.95010 A24 1.91939 -0.00258 0.00000 -0.00755 -0.00699 1.91240 A25 1.92029 0.00416 0.00000 0.00724 0.00481 1.92511 A26 1.92108 0.00188 0.00000 0.00621 0.00720 1.92828 A27 1.88131 -0.00655 0.00000 -0.01124 -0.01079 1.87052 A28 1.94823 0.00199 0.00000 0.00338 0.00348 1.95171 A29 1.91746 -0.00329 0.00000 -0.00732 -0.00609 1.91136 A30 1.87374 0.00138 0.00000 0.00093 0.00058 1.87433 A31 1.89645 -0.00320 0.00000 0.00016 0.00000 1.89644 A32 2.28149 0.00927 0.00000 0.01700 0.01429 2.29578 A33 2.10499 -0.00607 0.00000 -0.01541 -0.01554 2.08945 A34 1.89650 -0.00251 0.00000 -0.00289 -0.00333 1.89317 A35 2.28640 0.00900 0.00000 0.00929 0.00617 2.29258 A36 2.10025 -0.00650 0.00000 -0.00564 -0.00616 2.09408 A37 1.90487 0.00929 0.00000 0.00604 0.00609 1.91096 A38 1.86336 -0.00191 0.00000 -0.00119 -0.00113 1.86223 A39 2.28207 0.00251 0.00000 -0.00249 -0.00253 2.27954 A40 2.13775 -0.00060 0.00000 0.00367 0.00362 2.14137 A41 1.86352 -0.00167 0.00000 -0.00194 -0.00194 1.86158 A42 2.28003 0.00213 0.00000 0.00465 0.00465 2.28468 A43 2.13962 -0.00046 0.00000 -0.00269 -0.00269 2.13692 A44 1.62579 -0.00982 0.00000 -0.10372 -0.10573 1.52006 A45 1.54982 -0.00775 0.00000 0.04652 0.04541 1.59523 D1 0.00043 -0.00039 0.00000 -0.00838 -0.00870 -0.00827 D2 3.10728 -0.00714 0.00000 -0.04529 -0.04586 3.06142 D3 -3.09748 0.00693 0.00000 0.00141 0.00153 -3.09595 D4 0.00937 0.00017 0.00000 -0.03549 -0.03564 -0.02627 D5 0.00944 0.00181 0.00000 0.00304 0.00251 0.01195 D6 2.25722 0.01962 0.00000 0.08380 0.08433 2.34154 D7 -1.71161 -0.00948 0.00000 0.01810 0.01722 -1.69439 D8 3.10822 -0.00535 0.00000 -0.00677 -0.00778 3.10044 D9 -0.92719 0.01245 0.00000 0.07399 0.07404 -0.85315 D10 1.38717 -0.01665 0.00000 0.00828 0.00693 1.39410 D11 -3.11611 0.00490 0.00000 0.02404 0.02424 -3.09187 D12 0.91600 -0.01302 0.00000 -0.03746 -0.03748 0.87852 D13 -1.38467 0.01465 0.00000 0.06196 0.06298 -1.32168 D14 -0.00855 -0.00170 0.00000 -0.01233 -0.01262 -0.02117 D15 -2.25963 -0.01962 0.00000 -0.07384 -0.07434 -2.33396 D16 1.72289 0.00804 0.00000 0.02558 0.02612 1.74902 D17 3.01520 -0.00564 0.00000 -0.01228 -0.01299 3.00221 D18 -1.22805 -0.00666 0.00000 -0.01507 -0.01564 -1.24369 D19 0.86297 -0.01209 0.00000 -0.02806 -0.02829 0.83468 D20 -1.01383 0.00753 0.00000 0.06645 0.06672 -0.94711 D21 1.02610 0.00651 0.00000 0.06366 0.06408 1.09017 D22 3.11711 0.00107 0.00000 0.05067 0.05142 -3.11465 D23 0.67319 -0.00770 0.00000 0.02951 0.02989 0.70308 D24 2.71312 -0.00872 0.00000 0.02672 0.02725 2.74037 D25 -1.47905 -0.01415 0.00000 0.01373 0.01459 -1.46445 D26 -0.21009 -0.00016 0.00000 -0.05679 -0.05870 -0.26879 D27 -2.20795 -0.00436 0.00000 -0.06877 -0.06932 -2.27727 D28 2.09937 -0.00905 0.00000 -0.07863 -0.07965 2.01972 D29 -0.87764 0.01197 0.00000 0.07763 0.07743 -0.80021 D30 -3.03172 0.00536 0.00000 0.06424 0.06474 -2.96699 D31 1.21299 0.00643 0.00000 0.06618 0.06634 1.27933 D32 -3.13585 -0.00128 0.00000 0.01743 0.01689 -3.11896 D33 0.99326 -0.00789 0.00000 0.00404 0.00419 0.99746 D34 -1.04521 -0.00682 0.00000 0.00597 0.00580 -1.03942 D35 1.40825 0.01646 0.00000 0.09619 0.09454 1.50279 D36 -0.74583 0.00985 0.00000 0.08280 0.08185 -0.66398 D37 -2.78431 0.01092 0.00000 0.08473 0.08345 -2.70086 D38 0.25975 -0.00115 0.00000 -0.07473 -0.07500 0.18475 D39 2.26761 0.00316 0.00000 -0.05251 -0.05300 2.21461 D40 -2.01756 0.00545 0.00000 -0.07185 -0.06704 -2.08459 D41 0.01343 0.00093 0.00000 -0.04087 -0.04131 -0.02788 D42 2.15156 0.00761 0.00000 -0.02555 -0.02624 2.12532 D43 -2.05510 0.00844 0.00000 -0.02703 -0.02731 -2.08241 D44 -2.12553 -0.00642 0.00000 -0.05955 -0.05948 -2.18501 D45 0.01261 0.00026 0.00000 -0.04424 -0.04441 -0.03180 D46 2.08912 0.00110 0.00000 -0.04571 -0.04547 2.04365 D47 2.08080 -0.00741 0.00000 -0.05851 -0.05862 2.02218 D48 -2.06426 -0.00072 0.00000 -0.04319 -0.04354 -2.10780 D49 0.01226 0.00011 0.00000 -0.04466 -0.04461 -0.03235 D50 -0.00719 -0.00030 0.00000 0.03024 0.03019 0.02300 D51 -3.13966 0.00107 0.00000 -0.06947 -0.06924 3.07429 D52 -3.12410 -0.00017 0.00000 -0.05445 -0.05542 3.10366 D53 0.02662 0.00120 0.00000 -0.15416 -0.15486 -0.12824 D54 0.01084 0.00015 0.00000 -0.02188 -0.02191 -0.01107 D55 -3.13691 0.00012 0.00000 -0.01735 -0.01705 3.12923 D56 3.13070 0.00028 0.00000 0.05321 0.05233 -3.10015 D57 -0.01705 0.00025 0.00000 0.05773 0.05719 0.04014 D58 -1.52084 -0.00807 0.00000 0.06057 0.06146 -1.45938 D59 1.64792 -0.00799 0.00000 -0.03291 -0.03219 1.61573 D60 0.00101 0.00034 0.00000 -0.02794 -0.02789 -0.02687 D61 -3.13866 0.00039 0.00000 -0.02065 -0.02026 3.12426 D62 3.13462 -0.00077 0.00000 0.05934 0.05833 -3.09024 D63 -0.00505 -0.00072 0.00000 0.06663 0.06595 0.06089 D64 1.51118 0.00415 0.00000 0.11628 0.11516 1.62634 D65 -1.62039 0.00562 0.00000 0.00680 0.00623 -1.61416 D66 0.00594 -0.00020 0.00000 0.01375 0.01375 0.01969 D67 -3.13737 -0.00024 0.00000 0.00720 0.00687 -3.13050 D68 -0.01012 -0.00001 0.00000 0.00379 0.00380 -0.00632 D69 3.13702 0.00000 0.00000 -0.00032 -0.00058 3.13643 Item Value Threshold Converged? Maximum Force 0.039149 0.000450 NO RMS Force 0.010229 0.000300 NO Maximum Displacement 0.310175 0.001800 NO RMS Displacement 0.064169 0.001200 NO Predicted change in Energy=-3.231678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027033 2.869197 2.211389 2 1 0 2.620666 2.911209 3.107937 3 6 0 0.635085 2.875864 2.233575 4 1 0 0.070023 2.915912 3.148405 5 6 0 2.627319 2.871913 0.941104 6 1 0 3.709602 2.907202 0.961595 7 6 0 -0.001286 2.917765 0.978429 8 1 0 -1.081674 2.970958 1.035521 9 6 0 2.063478 1.827182 -0.029969 10 1 0 2.467823 1.973286 -1.029282 11 1 0 2.401541 0.856471 0.318884 12 6 0 0.500269 1.870064 -0.025854 13 1 0 0.098355 2.069929 -1.017388 14 1 0 0.112091 0.908304 0.293692 15 6 0 2.007996 5.043302 0.710025 16 6 0 0.661510 5.012324 0.712611 17 8 0 1.314518 6.111312 2.643992 18 6 0 0.177162 5.710177 1.930762 19 6 0 2.468535 5.732229 1.937853 20 8 0 -0.936046 5.925259 2.314821 21 8 0 3.572243 5.966885 2.337939 22 1 0 -0.027067 4.662190 -0.001501 23 1 0 2.717869 4.635351 0.039928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076087 0.000000 3 C 1.392141 2.169860 0.000000 4 H 2.170269 2.550968 1.076016 0.000000 5 C 1.404982 2.167199 2.374762 3.378443 0.000000 6 H 2.096299 2.406778 3.327398 4.246028 1.083052 7 C 2.374159 3.377792 1.407877 2.171148 2.629270 8 H 3.325219 4.243325 2.095624 2.407014 3.711517 9 C 2.472005 3.366307 2.874661 3.906566 1.533741 10 H 3.391003 4.244955 3.849651 4.908264 2.171495 11 H 2.787991 3.471134 3.296112 4.205170 2.121352 12 C 2.886959 3.924374 2.476859 3.369692 2.542253 13 H 3.844949 4.907964 3.392105 4.250920 3.297655 14 H 3.345095 4.269022 2.812109 3.490221 3.255959 15 C 2.642194 3.266675 2.983937 3.771899 2.269778 16 C 2.950250 3.740396 2.622688 3.267704 2.915128 17 O 3.347556 3.487395 3.331396 3.466090 3.888056 18 C 3.401755 3.897521 2.886992 3.049926 3.877942 19 C 2.909759 3.057842 3.407025 3.892292 3.033172 20 O 4.257940 4.729031 3.431307 3.280733 4.889539 21 O 3.464009 3.291740 4.265232 4.714959 3.524611 22 H 3.511557 4.443538 2.936830 3.602890 3.337568 23 H 2.883019 3.520624 3.499411 4.430597 1.982431 6 7 8 9 10 6 H 0.000000 7 C 3.710942 0.000000 8 H 4.792271 1.083202 0.000000 9 C 2.204397 2.543520 3.512190 0.000000 10 H 2.525432 3.319555 4.225836 1.087873 0.000000 11 H 2.515869 3.233807 4.137319 1.085478 1.751919 12 C 3.514332 1.535519 2.200233 1.563803 2.211061 13 H 4.202203 2.170724 2.533526 2.212608 2.371468 14 H 4.169385 2.125947 2.495982 2.181056 2.904121 15 C 2.742566 2.937203 3.734518 3.300621 3.558318 16 C 3.712734 2.212947 2.703727 3.558380 3.941156 17 O 4.339724 3.834603 4.265061 5.105368 5.652107 18 C 4.612384 2.955731 3.144750 4.741340 5.288984 19 C 3.236372 3.865452 4.587244 4.391559 4.788898 20 O 5.702800 3.421219 3.222687 5.593695 6.195760 21 O 3.357804 4.890349 5.686020 5.002050 5.339172 22 H 4.239131 2.000986 2.246748 3.522565 3.809333 23 H 2.195337 3.350327 4.265904 2.884255 2.879640 11 12 13 14 15 11 H 0.000000 12 C 2.181983 0.000000 13 H 2.926221 1.088403 0.000000 14 H 2.290174 1.085253 1.751711 0.000000 15 C 4.223437 3.589456 3.933400 4.567931 0.000000 16 C 4.522592 3.231892 3.459441 4.161770 1.346845 17 O 5.848170 5.077328 5.587265 5.834469 2.315553 18 C 5.577138 4.321945 4.684998 5.073679 2.299320 19 C 5.137953 4.758837 5.269122 5.614832 1.481309 20 O 6.388729 4.897587 5.199728 5.509391 3.467074 21 O 5.618136 5.639901 6.205835 6.460715 2.439257 22 H 4.525956 2.841591 2.787037 3.768045 2.189292 23 H 3.802343 3.545263 3.815909 4.554706 1.058005 16 17 18 19 20 16 C 0.000000 17 O 2.316123 0.000000 18 C 1.485087 1.401136 0.000000 19 C 2.298873 1.405024 2.291490 0.000000 20 O 2.439818 2.282106 1.197077 3.430822 0.000000 21 O 3.467743 2.282948 3.429033 1.197206 4.508541 22 H 1.051993 3.301278 2.207630 3.336781 2.790508 23 H 2.196184 3.305905 3.344503 2.206225 4.493339 21 22 23 21 O 0.000000 22 H 4.486674 0.000000 23 H 2.789945 2.745380 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845542 -0.723247 1.241961 2 1 0 -0.428317 -1.312082 2.040184 3 6 0 -0.848567 0.668767 1.260494 4 1 0 -0.440776 1.238589 2.077085 5 6 0 -1.361115 -1.329443 0.084081 6 1 0 -1.306299 -2.411102 0.087267 7 6 0 -1.338446 1.299675 0.101144 8 1 0 -1.280581 2.380892 0.131940 9 6 0 -2.721450 -0.783062 -0.366827 10 1 0 -2.996900 -1.190294 -1.337269 11 1 0 -3.456090 -1.131369 0.352373 12 6 0 -2.701243 0.780558 -0.379604 13 1 0 -2.935128 1.180212 -1.364589 14 1 0 -3.449408 1.158400 0.309787 15 6 0 0.511417 -0.684600 -1.024834 16 6 0 0.466611 0.661401 -1.008591 17 8 0 2.275090 0.031060 0.293906 18 6 0 1.599760 1.160026 -0.188327 19 6 0 1.652856 -1.130845 -0.192812 20 8 0 1.939912 2.277591 0.073087 21 8 0 2.046571 -2.229688 0.073338 22 1 0 -0.156772 1.342250 -1.513099 23 1 0 -0.128002 -1.402583 -1.466441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3227754 0.7823741 0.5893776 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.7256422301 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.43D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\29.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.010179 0.002341 0.005081 Ang= -1.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.527962798 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.69D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D+00 2.39D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 6.57D-02 5.24D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 7.33D-04 4.07D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.07D-06 2.97D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.95D-08 2.50D-05. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 1.76D-06. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.22D-13 8.82D-08. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 4.62D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 497 with 72 vectors. Isotropic polarizability for W= 0.000000 98.47 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. Calling FoFJK, ICntrl= 100127 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 0.007514916 -0.014040520 -0.015847409 2 1 -0.002464098 0.010763741 -0.003141472 3 6 -0.007103277 -0.012376621 -0.016308642 4 1 0.002567224 0.010972615 -0.003108734 5 6 0.021215790 -0.049847405 0.072249294 6 1 -0.003469039 0.008821248 -0.006035177 7 6 -0.018740060 -0.049379161 0.071472834 8 1 0.003427548 0.009862021 -0.006207282 9 6 -0.008003658 0.026052349 -0.020327575 10 1 -0.003621041 -0.001257095 0.001616549 11 1 0.002322712 0.005361068 0.001862964 12 6 0.008271019 0.026258139 -0.019022886 13 1 0.003785454 -0.001555814 0.001476217 14 1 -0.002171196 0.005429184 0.002116516 15 6 0.010585019 -0.011003751 -0.005374465 16 6 -0.010569941 -0.001815886 -0.007765688 17 8 0.000326946 -0.006591116 -0.010399999 18 6 -0.008299079 0.001175227 0.005158148 19 6 0.007654736 0.000906040 0.006519075 20 8 0.011406985 -0.001688322 -0.003201879 21 8 -0.011522517 -0.001973672 -0.003611081 22 1 -0.003135294 0.021210145 -0.021354839 23 1 0.000020852 0.024717586 -0.020764469 ------------------------------------------------------------------- Cartesian Forces: Max 0.072249294 RMS 0.018255906 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031791073 RMS 0.007967415 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.15498 0.00082 0.00239 0.00530 0.01227 Eigenvalues --- 0.01571 0.01673 0.01791 0.01942 0.02160 Eigenvalues --- 0.02241 0.02704 0.02844 0.03231 0.03873 Eigenvalues --- 0.03992 0.04280 0.04659 0.04841 0.05798 Eigenvalues --- 0.06299 0.06606 0.06937 0.07027 0.07544 Eigenvalues --- 0.08211 0.09074 0.09956 0.10605 0.11689 Eigenvalues --- 0.12276 0.13064 0.13778 0.15044 0.18235 Eigenvalues --- 0.19352 0.21577 0.22541 0.23358 0.25761 Eigenvalues --- 0.26273 0.26335 0.28098 0.29154 0.33446 Eigenvalues --- 0.35667 0.35964 0.36119 0.36313 0.36953 Eigenvalues --- 0.37202 0.37578 0.37619 0.38220 0.39075 Eigenvalues --- 0.39279 0.40527 0.41265 0.43678 0.46746 Eigenvalues --- 0.56120 0.97861 0.99262 Eigenvectors required to have negative eigenvalues: A44 A45 D58 D64 R8 1 -0.38640 -0.36347 -0.26322 0.26070 -0.21903 A15 A9 R11 R2 R5 1 0.21509 0.20039 -0.19877 -0.18973 0.18028 RFO step: Lambda0=3.151612923D-04 Lambda=-6.44831123D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.05495201 RMS(Int)= 0.00176740 Iteration 2 RMS(Cart)= 0.00327581 RMS(Int)= 0.00059472 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00059472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03351 -0.00356 0.00000 -0.00401 -0.00401 2.02950 R2 2.63077 0.01169 0.00000 0.02669 0.02680 2.65757 R3 2.65503 -0.01469 0.00000 -0.04417 -0.04412 2.61091 R4 2.03338 -0.00358 0.00000 -0.00388 -0.00388 2.02949 R5 2.66050 -0.01363 0.00000 -0.04457 -0.04452 2.61598 R6 2.04667 -0.00329 0.00000 -0.00552 -0.00552 2.04115 R7 2.89835 -0.00636 0.00000 -0.01586 -0.01577 2.88258 R8 3.74625 0.02448 0.00000 0.13233 0.13237 3.87862 R9 2.04696 -0.00326 0.00000 -0.00549 -0.00549 2.04146 R10 2.90171 -0.00654 0.00000 -0.01751 -0.01749 2.88422 R11 3.78132 0.02621 0.00000 0.13645 0.13642 3.91774 R12 2.05578 -0.00300 0.00000 -0.00386 -0.00386 2.05192 R13 2.05126 -0.00347 0.00000 -0.00284 -0.00284 2.04842 R14 2.95516 0.00115 0.00000 0.00132 0.00147 2.95663 R15 2.05678 -0.00303 0.00000 -0.00389 -0.00389 2.05289 R16 2.05083 -0.00341 0.00000 -0.00281 -0.00281 2.04802 R17 2.54517 0.01144 0.00000 -0.00131 -0.00166 2.54350 R18 2.79927 -0.00383 0.00000 0.00091 0.00088 2.80015 R19 1.99934 -0.01012 0.00000 -0.00509 -0.00526 1.99408 R20 2.80641 -0.00426 0.00000 -0.00064 -0.00067 2.80574 R21 1.98798 -0.00915 0.00000 -0.00062 -0.00080 1.98718 R22 2.64776 -0.00667 0.00000 -0.00920 -0.00913 2.63863 R23 2.65511 -0.00687 0.00000 -0.01063 -0.01056 2.64455 R24 2.26215 -0.01194 0.00000 -0.00640 -0.00640 2.25574 R25 2.26239 -0.01222 0.00000 -0.00652 -0.00652 2.25587 A1 2.13900 -0.00154 0.00000 -0.01254 -0.01226 2.12674 A2 2.11473 -0.00103 0.00000 -0.00088 -0.00063 2.11410 A3 2.02817 0.00228 0.00000 0.01190 0.01092 2.03910 A4 2.13981 -0.00195 0.00000 -0.01320 -0.01291 2.12690 A5 2.02404 0.00320 0.00000 0.01427 0.01332 2.03735 A6 2.11705 -0.00162 0.00000 -0.00298 -0.00271 2.11435 A7 1.99315 0.00107 0.00000 0.02204 0.02043 2.01358 A8 1.99770 0.00491 0.00000 0.04178 0.03975 2.03745 A9 2.01777 0.01791 0.00000 0.04118 0.04130 2.05907 A10 1.98399 0.00629 0.00000 0.01640 0.01399 1.99798 A11 1.50472 -0.00087 0.00000 -0.00849 -0.00868 1.49604 A12 1.91229 -0.03179 0.00000 -0.13303 -0.13184 1.78045 A13 1.98811 0.00130 0.00000 0.02175 0.02012 2.00823 A14 1.99889 0.00416 0.00000 0.04192 0.03996 2.03884 A15 2.05824 0.01899 0.00000 0.04089 0.04114 2.09938 A16 1.97552 0.00684 0.00000 0.01848 0.01595 1.99147 A17 1.54094 -0.00287 0.00000 -0.01484 -0.01487 1.52607 A18 1.85328 -0.03099 0.00000 -0.12916 -0.12798 1.72530 A19 1.93208 0.00209 0.00000 0.00581 0.00600 1.93808 A20 1.86625 -0.00531 0.00000 -0.01303 -0.01272 1.85353 A21 1.92532 0.00288 0.00000 0.01183 0.01089 1.93621 A22 1.87503 0.00095 0.00000 0.00062 0.00050 1.87554 A23 1.95010 0.00108 0.00000 0.00219 0.00259 1.95269 A24 1.91240 -0.00210 0.00000 -0.00867 -0.00865 1.90375 A25 1.92511 0.00288 0.00000 0.01037 0.00934 1.93445 A26 1.92828 0.00156 0.00000 0.00598 0.00624 1.93451 A27 1.87052 -0.00474 0.00000 -0.01195 -0.01165 1.85888 A28 1.95171 0.00138 0.00000 0.00220 0.00262 1.95433 A29 1.91136 -0.00244 0.00000 -0.00836 -0.00829 1.90307 A30 1.87433 0.00096 0.00000 0.00064 0.00051 1.87484 A31 1.89644 -0.00231 0.00000 -0.00179 -0.00172 1.89472 A32 2.29578 0.00676 0.00000 0.01030 0.00971 2.30549 A33 2.08945 -0.00440 0.00000 -0.00776 -0.00732 2.08212 A34 1.89317 -0.00156 0.00000 -0.00049 -0.00039 1.89278 A35 2.29258 0.00592 0.00000 0.00643 0.00587 2.29845 A36 2.09408 -0.00431 0.00000 -0.00622 -0.00576 2.08832 A37 1.91096 0.00630 0.00000 0.00581 0.00580 1.91676 A38 1.86223 -0.00137 0.00000 -0.00207 -0.00217 1.86006 A39 2.27954 0.00162 0.00000 0.00150 0.00155 2.28109 A40 2.14137 -0.00025 0.00000 0.00055 0.00060 2.14197 A41 1.86158 -0.00106 0.00000 -0.00154 -0.00163 1.85995 A42 2.28468 0.00129 0.00000 0.00039 0.00043 2.28511 A43 2.13692 -0.00023 0.00000 0.00115 0.00119 2.13812 A44 1.52006 -0.00843 0.00000 -0.03541 -0.03563 1.48444 A45 1.59523 -0.00674 0.00000 -0.03550 -0.03562 1.55961 D1 -0.00827 -0.00029 0.00000 -0.00041 -0.00039 -0.00866 D2 3.06142 -0.00602 0.00000 -0.03039 -0.03022 3.03120 D3 -3.09595 0.00591 0.00000 0.03153 0.03138 -3.06457 D4 -0.02627 0.00018 0.00000 0.00155 0.00155 -0.02471 D5 0.01195 0.00183 0.00000 0.01206 0.01203 0.02398 D6 2.34154 0.01767 0.00000 0.10409 0.10477 2.44631 D7 -1.69439 -0.00698 0.00000 -0.01093 -0.01137 -1.70576 D8 3.10044 -0.00429 0.00000 -0.01980 -0.01989 3.08055 D9 -0.85315 0.01155 0.00000 0.07224 0.07285 -0.78030 D10 1.39410 -0.01310 0.00000 -0.04279 -0.04329 1.35081 D11 -3.09187 0.00383 0.00000 0.01885 0.01888 -3.07298 D12 0.87852 -0.01200 0.00000 -0.07392 -0.07450 0.80402 D13 -1.32168 0.01164 0.00000 0.03670 0.03717 -1.28451 D14 -0.02117 -0.00184 0.00000 -0.01118 -0.01117 -0.03234 D15 -2.33396 -0.01766 0.00000 -0.10394 -0.10456 -2.43852 D16 1.74902 0.00598 0.00000 0.00667 0.00711 1.75613 D17 3.00221 -0.00625 0.00000 -0.05410 -0.05445 2.94776 D18 -1.24369 -0.00706 0.00000 -0.05779 -0.05803 -1.30172 D19 0.83468 -0.01114 0.00000 -0.06938 -0.07000 0.76468 D20 -0.94711 0.00708 0.00000 0.03999 0.04033 -0.90678 D21 1.09017 0.00627 0.00000 0.03630 0.03675 1.12693 D22 -3.11465 0.00218 0.00000 0.02471 0.02478 -3.08987 D23 0.70308 -0.00635 0.00000 -0.02571 -0.02611 0.67698 D24 2.74037 -0.00716 0.00000 -0.02939 -0.02969 2.71068 D25 -1.46445 -0.01124 0.00000 -0.04098 -0.04166 -1.50611 D26 -0.26879 0.00050 0.00000 0.02122 0.02103 -0.24776 D27 -2.27727 -0.00297 0.00000 -0.00546 -0.00438 -2.28165 D28 2.01972 -0.00667 0.00000 -0.00864 -0.01016 2.00956 D29 -0.80021 0.01082 0.00000 0.06811 0.06875 -0.73147 D30 -2.96699 0.00593 0.00000 0.05383 0.05422 -2.91276 D31 1.27933 0.00667 0.00000 0.05673 0.05700 1.33633 D32 -3.11896 -0.00229 0.00000 -0.02541 -0.02558 3.13865 D33 0.99746 -0.00717 0.00000 -0.03970 -0.04010 0.95735 D34 -1.03942 -0.00644 0.00000 -0.03679 -0.03732 -1.07674 D35 1.50279 0.01287 0.00000 0.04432 0.04495 1.54774 D36 -0.66398 0.00798 0.00000 0.03003 0.03043 -0.63355 D37 -2.70086 0.00872 0.00000 0.03294 0.03321 -2.66764 D38 0.18475 -0.00204 0.00000 -0.02044 -0.02030 0.16445 D39 2.21461 0.00215 0.00000 0.00547 0.00419 2.21880 D40 -2.08459 0.00549 0.00000 0.00806 0.00989 -2.07471 D41 -0.02788 0.00059 0.00000 0.00114 0.00113 -0.02675 D42 2.12532 0.00567 0.00000 0.01790 0.01798 2.14330 D43 -2.08241 0.00614 0.00000 0.01462 0.01484 -2.06757 D44 -2.18501 -0.00496 0.00000 -0.01647 -0.01658 -2.20159 D45 -0.03180 0.00012 0.00000 0.00029 0.00027 -0.03153 D46 2.04365 0.00059 0.00000 -0.00300 -0.00287 2.04078 D47 2.02218 -0.00545 0.00000 -0.01295 -0.01319 2.00899 D48 -2.10780 -0.00037 0.00000 0.00381 0.00366 -2.10414 D49 -0.03235 0.00010 0.00000 0.00052 0.00052 -0.03183 D50 0.02300 -0.00021 0.00000 -0.00117 -0.00117 0.02183 D51 3.07429 0.00014 0.00000 -0.00533 -0.00530 3.06899 D52 3.10366 0.00041 0.00000 0.01368 0.01373 3.11739 D53 -0.12824 0.00076 0.00000 0.00952 0.00960 -0.11864 D54 -0.01107 0.00035 0.00000 0.00549 0.00547 -0.00560 D55 3.12923 0.00043 0.00000 0.00425 0.00419 3.13342 D56 -3.10015 -0.00063 0.00000 -0.00802 -0.00787 -3.10803 D57 0.04014 -0.00056 0.00000 -0.00925 -0.00915 0.03099 D58 -1.45938 -0.00753 0.00000 -0.04622 -0.04616 -1.50554 D59 1.61573 -0.00673 0.00000 -0.02976 -0.02972 1.58601 D60 -0.02687 0.00003 0.00000 -0.00360 -0.00356 -0.03044 D61 3.12426 0.00038 0.00000 -0.00124 -0.00123 3.12303 D62 -3.09024 -0.00087 0.00000 -0.00072 -0.00068 -3.09092 D63 0.06089 -0.00053 0.00000 0.00164 0.00165 0.06254 D64 1.62634 0.00440 0.00000 0.03002 0.02986 1.65620 D65 -1.61416 0.00498 0.00000 0.02579 0.02567 -1.58850 D66 0.01969 0.00029 0.00000 0.00717 0.00716 0.02685 D67 -3.13050 -0.00001 0.00000 0.00505 0.00506 -3.12544 D68 -0.00632 -0.00035 0.00000 -0.00784 -0.00783 -0.01415 D69 3.13643 -0.00042 0.00000 -0.00673 -0.00669 3.12974 Item Value Threshold Converged? Maximum Force 0.031791 0.000450 NO RMS Force 0.007967 0.000300 NO Maximum Displacement 0.243008 0.001800 NO RMS Displacement 0.056559 0.001200 NO Predicted change in Energy=-3.098479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036469 2.825877 2.264357 2 1 0 2.617402 2.892570 3.165175 3 6 0 0.630333 2.834772 2.285671 4 1 0 0.077672 2.900749 3.204152 5 6 0 2.641394 2.832491 1.022206 6 1 0 3.720192 2.884977 1.033103 7 6 0 -0.010733 2.879843 1.059565 8 1 0 -1.087456 2.952695 1.108524 9 6 0 2.065245 1.886667 -0.026747 10 1 0 2.472148 2.100882 -1.010398 11 1 0 2.392767 0.891390 0.251017 12 6 0 0.501294 1.930696 -0.020452 13 1 0 0.098244 2.198523 -0.993057 14 1 0 0.120940 0.946919 0.228662 15 6 0 2.004270 5.010376 0.663587 16 6 0 0.658579 4.983348 0.665766 17 8 0 1.312710 6.086838 2.587025 18 6 0 0.176393 5.691027 1.878661 19 6 0 2.463959 5.708517 1.887084 20 8 0 -0.932347 5.913449 2.260910 21 8 0 3.563946 5.946983 2.284846 22 1 0 -0.035135 4.634980 -0.043598 23 1 0 2.718759 4.609714 -0.001593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073967 0.000000 3 C 1.406325 2.173778 0.000000 4 H 2.173869 2.540042 1.073962 0.000000 5 C 1.381636 2.143946 2.375019 3.367227 0.000000 6 H 2.086721 2.400403 3.334468 4.240479 1.080130 7 C 2.376020 3.367618 1.384317 2.146511 2.652812 8 H 3.333307 4.237853 2.085757 2.398308 3.731785 9 C 2.476308 3.391915 2.881866 3.926515 1.525396 10 H 3.382227 4.252445 3.846421 4.912814 2.166881 11 H 2.814734 3.542245 3.320049 4.256548 2.103430 12 C 2.894557 3.943518 2.480364 3.393896 2.545662 13 H 3.842009 4.911084 3.382010 4.255597 3.306177 14 H 3.368054 4.317521 2.838091 3.559897 3.246195 15 C 2.708419 3.334513 3.041728 3.823190 2.297328 16 C 3.018071 3.802024 2.690960 3.334378 2.946996 17 O 3.355861 3.498546 3.336522 3.472366 3.847705 18 C 3.437692 3.930013 2.920601 3.090684 3.870526 19 C 2.938485 3.096227 3.432122 3.913131 3.008492 20 O 4.283337 4.748065 3.452656 3.314544 4.878352 21 O 3.474896 3.316679 4.276907 4.720039 3.485028 22 H 3.590411 4.513111 3.018127 3.683499 3.398339 23 H 2.963464 3.603787 3.569807 4.491404 2.052479 6 7 8 9 10 6 H 0.000000 7 C 3.731023 0.000000 8 H 4.808717 1.080295 0.000000 9 C 2.204259 2.544829 3.516358 0.000000 10 H 2.519587 3.325090 4.229208 1.085831 0.000000 11 H 2.519545 3.222501 4.134761 1.083975 1.749383 12 C 3.518798 1.526266 2.200726 1.564583 2.212063 13 H 4.206549 2.165486 2.528102 2.213617 2.375974 14 H 4.166271 2.108064 2.501503 2.174553 2.897427 15 C 2.756493 2.959088 3.740426 3.199662 3.389143 16 C 3.729822 2.242272 2.714447 3.470982 3.795678 17 O 4.296808 3.790706 4.215402 5.003953 5.493050 18 C 4.598630 2.934057 3.112698 4.655265 5.148427 19 C 3.206210 3.848413 4.562155 4.292815 4.627148 20 O 5.685532 3.390482 3.180898 5.516693 6.068584 21 O 3.311669 4.866928 5.655531 4.906703 5.181037 22 H 4.280686 2.073178 2.294525 3.459060 3.693619 23 H 2.246816 3.401270 4.297132 2.800482 2.715280 11 12 13 14 15 11 H 0.000000 12 C 2.175207 0.000000 13 H 2.919102 1.086343 0.000000 14 H 2.272616 1.083764 1.749179 0.000000 15 C 4.157787 3.494464 3.779407 4.499753 0.000000 16 C 4.463580 3.132781 3.289516 4.095470 1.345964 17 O 5.797943 4.973012 5.423182 5.779356 2.310117 18 C 5.531551 4.225196 4.522218 5.023160 2.298005 19 C 5.087877 4.665049 5.119753 5.559939 1.481776 20 O 6.349577 4.808561 5.044907 5.468626 3.462760 21 O 5.573790 5.552008 6.066851 6.409588 2.436863 22 H 4.471685 2.757071 2.618316 3.701389 2.190937 23 H 3.741125 3.477736 3.696477 4.496416 1.055220 16 17 18 19 20 16 C 0.000000 17 O 2.310155 0.000000 18 C 1.484732 1.396303 0.000000 19 C 2.297148 1.399436 2.287648 0.000000 20 O 2.437339 2.275236 1.193688 3.422958 0.000000 21 O 3.462827 2.275727 3.421405 1.193755 4.496482 22 H 1.051569 3.293138 2.203421 3.335489 2.783924 23 H 2.197570 3.295423 3.341888 2.199861 4.488789 21 22 23 21 O 0.000000 22 H 4.482899 0.000000 23 H 2.780365 2.754331 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873511 -0.733662 1.293769 2 1 0 -0.447787 -1.312893 2.091676 3 6 0 -0.870732 0.672513 1.314122 4 1 0 -0.449809 1.226828 2.132019 5 6 0 -1.356267 -1.339846 0.149914 6 1 0 -1.293146 -2.418035 0.135669 7 6 0 -1.324113 1.312667 0.173516 8 1 0 -1.248412 2.390135 0.192733 9 6 0 -2.647280 -0.774596 -0.433706 10 1 0 -2.838611 -1.180352 -1.422535 11 1 0 -3.446264 -1.112027 0.216498 12 6 0 -2.619814 0.789731 -0.440636 13 1 0 -2.765561 1.194447 -1.438185 14 1 0 -3.426645 1.160226 0.180896 15 6 0 0.492130 -0.680765 -1.044555 16 6 0 0.454936 0.664579 -1.027631 17 8 0 2.238794 0.023927 0.293061 18 6 0 1.582390 1.155339 -0.195508 19 6 0 1.624349 -1.131915 -0.201818 20 8 0 1.927719 2.266725 0.069938 21 8 0 2.012357 -2.228957 0.064640 22 1 0 -0.153988 1.353900 -1.537382 23 1 0 -0.133267 -1.400061 -1.497301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2992810 0.7979553 0.6029896 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.5989190322 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.45D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\29.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001050 0.003164 0.001591 Ang= -0.42 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.558961628 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.59D+01 3.27D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D+00 2.65D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 6.44D-02 5.34D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 7.26D-04 3.79D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.88D-06 2.92D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.75D-08 2.40D-05. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.69D-10 1.53D-06. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.76D-13 8.01D-08. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 3.67D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 495 with 72 vectors. Isotropic polarizability for W= 0.000000 96.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000728298 -0.009169135 -0.010187610 2 1 -0.001852672 0.009544517 -0.001748082 3 6 -0.000732929 -0.007936718 -0.010625110 4 1 0.002005335 0.009756377 -0.001698161 5 6 0.019871839 -0.043461652 0.052403208 6 1 -0.002057469 0.007572228 -0.005176050 7 6 -0.018415541 -0.043304070 0.052085404 8 1 0.002054733 0.008320876 -0.005338144 9 6 -0.007762967 0.021997940 -0.013525940 10 1 -0.002802116 -0.000487324 0.000526242 11 1 0.002304700 0.002821126 0.000677426 12 6 0.008225201 0.021779446 -0.012558436 13 1 0.002997643 -0.000718679 0.000412107 14 1 -0.002251516 0.002951654 0.000887162 15 6 0.004644870 -0.009375967 -0.000432029 16 6 -0.004564226 -0.000934043 -0.003824820 17 8 0.000207571 -0.004229157 -0.005337376 18 6 -0.004054414 0.000983472 0.002731749 19 6 0.003623974 0.000874733 0.003567698 20 8 0.005518546 -0.000694136 -0.001662638 21 8 -0.005553880 -0.000934816 -0.001829473 22 1 -0.002309321 0.015655117 -0.019283156 23 1 0.000174340 0.018988211 -0.020063971 ------------------------------------------------------------------- Cartesian Forces: Max 0.052403208 RMS 0.014184718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023001478 RMS 0.005755188 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.10574 0.00085 0.00412 0.00689 0.01253 Eigenvalues --- 0.01664 0.01683 0.01719 0.02001 0.02111 Eigenvalues --- 0.02307 0.02719 0.02787 0.03137 0.03828 Eigenvalues --- 0.03963 0.04088 0.04731 0.04873 0.05916 Eigenvalues --- 0.06172 0.06672 0.07021 0.07475 0.07702 Eigenvalues --- 0.08428 0.09304 0.10021 0.11151 0.11920 Eigenvalues --- 0.12383 0.13035 0.14030 0.15398 0.15798 Eigenvalues --- 0.19688 0.21806 0.22838 0.23663 0.25625 Eigenvalues --- 0.26446 0.26996 0.28880 0.29507 0.33445 Eigenvalues --- 0.36067 0.36286 0.36457 0.36930 0.37312 Eigenvalues --- 0.37594 0.38186 0.38260 0.38340 0.39713 Eigenvalues --- 0.39754 0.42557 0.43664 0.45940 0.49872 Eigenvalues --- 0.55893 1.00218 1.01667 Eigenvectors required to have negative eigenvalues: A44 A45 D58 D64 R8 1 -0.37932 -0.36057 -0.27047 0.26780 -0.22122 A15 R11 A9 R2 D51 1 0.20678 -0.20477 0.19669 -0.18458 -0.15436 RFO step: Lambda0=8.168060796D-07 Lambda=-4.63870830D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.05571313 RMS(Int)= 0.00160448 Iteration 2 RMS(Cart)= 0.00303759 RMS(Int)= 0.00059353 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00059353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02950 -0.00188 0.00000 -0.00226 -0.00226 2.02724 R2 2.65757 0.00703 0.00000 0.01369 0.01371 2.67128 R3 2.61091 -0.00736 0.00000 -0.02460 -0.02459 2.58632 R4 2.02949 -0.00188 0.00000 -0.00217 -0.00217 2.02733 R5 2.61598 -0.00691 0.00000 -0.02522 -0.02521 2.59077 R6 2.04115 -0.00174 0.00000 -0.00416 -0.00416 2.03699 R7 2.88258 -0.00343 0.00000 -0.01117 -0.01109 2.87149 R8 3.87862 0.02002 0.00000 0.14262 0.14264 4.02127 R9 2.04146 -0.00173 0.00000 -0.00418 -0.00418 2.03728 R10 2.88422 -0.00354 0.00000 -0.01203 -0.01195 2.87227 R11 3.91774 0.02117 0.00000 0.14683 0.14681 4.06455 R12 2.05192 -0.00162 0.00000 -0.00221 -0.00221 2.04971 R13 2.04842 -0.00172 0.00000 -0.00067 -0.00067 2.04775 R14 2.95663 0.00066 0.00000 -0.00100 -0.00078 2.95585 R15 2.05289 -0.00166 0.00000 -0.00241 -0.00241 2.05048 R16 2.04802 -0.00169 0.00000 -0.00066 -0.00066 2.04736 R17 2.54350 0.00578 0.00000 0.00100 0.00063 2.54413 R18 2.80015 -0.00172 0.00000 0.00120 0.00117 2.80132 R19 1.99408 -0.00451 0.00000 -0.00086 -0.00103 1.99305 R20 2.80574 -0.00201 0.00000 -0.00002 -0.00007 2.80566 R21 1.98718 -0.00401 0.00000 0.00239 0.00225 1.98942 R22 2.63863 -0.00356 0.00000 -0.00522 -0.00511 2.63352 R23 2.64455 -0.00371 0.00000 -0.00662 -0.00651 2.63804 R24 2.25574 -0.00579 0.00000 -0.00331 -0.00331 2.25243 R25 2.25587 -0.00591 0.00000 -0.00335 -0.00335 2.25252 A1 2.12674 -0.00139 0.00000 -0.01211 -0.01198 2.11476 A2 2.11410 -0.00049 0.00000 -0.00231 -0.00218 2.11192 A3 2.03910 0.00150 0.00000 0.01175 0.01092 2.05002 A4 2.12690 -0.00161 0.00000 -0.01277 -0.01261 2.11429 A5 2.03735 0.00204 0.00000 0.01350 0.01269 2.05004 A6 2.11435 -0.00084 0.00000 -0.00373 -0.00357 2.11077 A7 2.01358 0.00138 0.00000 0.02356 0.02203 2.03561 A8 2.03745 0.00403 0.00000 0.03164 0.02991 2.06735 A9 2.05907 0.01135 0.00000 0.04215 0.04173 2.10080 A10 1.99798 0.00358 0.00000 0.01315 0.01083 2.00881 A11 1.49604 -0.00085 0.00000 -0.01143 -0.01141 1.48463 A12 1.78045 -0.02300 0.00000 -0.12777 -0.12655 1.65390 A13 2.00823 0.00148 0.00000 0.02328 0.02173 2.02996 A14 2.03884 0.00367 0.00000 0.03192 0.03020 2.06904 A15 2.09938 0.01186 0.00000 0.03875 0.03841 2.13779 A16 1.99147 0.00397 0.00000 0.01541 0.01297 2.00444 A17 1.52607 -0.00216 0.00000 -0.01683 -0.01656 1.50951 A18 1.72530 -0.02234 0.00000 -0.12170 -0.12045 1.60485 A19 1.93808 0.00127 0.00000 0.00224 0.00243 1.94051 A20 1.85353 -0.00319 0.00000 -0.00694 -0.00668 1.84685 A21 1.93621 0.00202 0.00000 0.01173 0.01093 1.94714 A22 1.87554 0.00049 0.00000 -0.00128 -0.00140 1.87414 A23 1.95269 0.00062 0.00000 0.00002 0.00048 1.95317 A24 1.90375 -0.00152 0.00000 -0.00683 -0.00689 1.89685 A25 1.93445 0.00195 0.00000 0.01033 0.00949 1.94394 A26 1.93451 0.00104 0.00000 0.00258 0.00282 1.93733 A27 1.85888 -0.00287 0.00000 -0.00599 -0.00574 1.85313 A28 1.95433 0.00074 0.00000 -0.00047 -0.00001 1.95432 A29 1.90307 -0.00165 0.00000 -0.00619 -0.00622 1.89685 A30 1.87484 0.00050 0.00000 -0.00115 -0.00127 1.87357 A31 1.89472 -0.00124 0.00000 -0.00109 -0.00103 1.89370 A32 2.30549 0.00377 0.00000 0.00461 0.00349 2.30898 A33 2.08212 -0.00248 0.00000 -0.00232 -0.00169 2.08043 A34 1.89278 -0.00078 0.00000 -0.00047 -0.00033 1.89245 A35 2.29845 0.00313 0.00000 0.00001 -0.00095 2.29750 A36 2.08832 -0.00234 0.00000 -0.00086 -0.00016 2.08816 A37 1.91676 0.00341 0.00000 0.00453 0.00451 1.92128 A38 1.86006 -0.00079 0.00000 -0.00177 -0.00192 1.85814 A39 2.28109 0.00083 0.00000 0.00128 0.00136 2.28245 A40 2.14197 -0.00004 0.00000 0.00047 0.00055 2.14252 A41 1.85995 -0.00061 0.00000 -0.00147 -0.00161 1.85834 A42 2.28511 0.00060 0.00000 0.00024 0.00031 2.28542 A43 2.13812 0.00001 0.00000 0.00123 0.00130 2.13942 A44 1.48444 -0.00597 0.00000 -0.05210 -0.05218 1.43226 A45 1.55961 -0.00512 0.00000 -0.05576 -0.05585 1.50377 D1 -0.00866 -0.00016 0.00000 -0.00005 -0.00005 -0.00872 D2 3.03120 -0.00471 0.00000 -0.03337 -0.03338 2.99782 D3 -3.06457 0.00474 0.00000 0.03519 0.03518 -3.02939 D4 -0.02471 0.00019 0.00000 0.00187 0.00185 -0.02286 D5 0.02398 0.00163 0.00000 0.01187 0.01180 0.03578 D6 2.44631 0.01478 0.00000 0.10613 0.10675 2.55306 D7 -1.70576 -0.00456 0.00000 -0.01196 -0.01251 -1.71827 D8 3.08055 -0.00327 0.00000 -0.02362 -0.02389 3.05666 D9 -0.78030 0.00987 0.00000 0.07064 0.07106 -0.70924 D10 1.35081 -0.00946 0.00000 -0.04745 -0.04820 1.30261 D11 -3.07298 0.00298 0.00000 0.02286 0.02310 -3.04989 D12 0.80402 -0.01020 0.00000 -0.07274 -0.07313 0.73089 D13 -1.28451 0.00840 0.00000 0.04075 0.04142 -1.24309 D14 -0.03234 -0.00159 0.00000 -0.01077 -0.01072 -0.04307 D15 -2.43852 -0.01476 0.00000 -0.10638 -0.10695 -2.54547 D16 1.75613 0.00384 0.00000 0.00711 0.00760 1.76373 D17 2.94776 -0.00622 0.00000 -0.05808 -0.05817 2.88960 D18 -1.30172 -0.00682 0.00000 -0.06243 -0.06242 -1.36413 D19 0.76468 -0.00945 0.00000 -0.06842 -0.06882 0.69586 D20 -0.90678 0.00592 0.00000 0.03948 0.03974 -0.86704 D21 1.12693 0.00532 0.00000 0.03512 0.03549 1.16241 D22 -3.08987 0.00269 0.00000 0.02914 0.02909 -3.06078 D23 0.67698 -0.00478 0.00000 -0.02897 -0.02960 0.64738 D24 2.71068 -0.00538 0.00000 -0.03332 -0.03385 2.67683 D25 -1.50611 -0.00801 0.00000 -0.03931 -0.04025 -1.54636 D26 -0.24776 0.00170 0.00000 0.03092 0.03061 -0.21715 D27 -2.28165 -0.00147 0.00000 0.00261 0.00345 -2.27820 D28 2.00956 -0.00465 0.00000 -0.00686 -0.00882 2.00074 D29 -0.73147 0.00919 0.00000 0.06686 0.06730 -0.66417 D30 -2.91276 0.00605 0.00000 0.05804 0.05819 -2.85457 D31 1.33633 0.00656 0.00000 0.06149 0.06153 1.39786 D32 3.13865 -0.00284 0.00000 -0.03099 -0.03104 3.10761 D33 0.95735 -0.00598 0.00000 -0.03981 -0.04014 0.91721 D34 -1.07674 -0.00546 0.00000 -0.03636 -0.03680 -1.11354 D35 1.54774 0.00897 0.00000 0.03995 0.04085 1.58860 D36 -0.63355 0.00583 0.00000 0.03113 0.03175 -0.60181 D37 -2.66764 0.00634 0.00000 0.03459 0.03509 -2.63255 D38 0.16445 -0.00239 0.00000 -0.02536 -0.02502 0.13944 D39 2.21880 0.00103 0.00000 0.00147 0.00047 2.21927 D40 -2.07471 0.00427 0.00000 0.01206 0.01407 -2.06063 D41 -0.02675 0.00035 0.00000 0.00129 0.00128 -0.02547 D42 2.14330 0.00371 0.00000 0.01205 0.01216 2.15546 D43 -2.06757 0.00371 0.00000 0.00632 0.00656 -2.06101 D44 -2.20159 -0.00328 0.00000 -0.01047 -0.01060 -2.21219 D45 -0.03153 0.00008 0.00000 0.00028 0.00027 -0.03126 D46 2.04078 0.00008 0.00000 -0.00545 -0.00533 2.03545 D47 2.00899 -0.00328 0.00000 -0.00447 -0.00472 2.00427 D48 -2.10414 0.00008 0.00000 0.00628 0.00615 -2.09799 D49 -0.03183 0.00008 0.00000 0.00055 0.00055 -0.03128 D50 0.02183 -0.00017 0.00000 -0.00138 -0.00137 0.02045 D51 3.06899 -0.00029 0.00000 -0.01855 -0.01848 3.05051 D52 3.11739 0.00109 0.00000 0.03087 0.03089 -3.13491 D53 -0.11864 0.00097 0.00000 0.01370 0.01379 -0.10485 D54 -0.00560 0.00046 0.00000 0.00895 0.00893 0.00333 D55 3.13342 0.00048 0.00000 0.00852 0.00846 -3.14131 D56 -3.10803 -0.00079 0.00000 -0.01869 -0.01857 -3.12660 D57 0.03099 -0.00078 0.00000 -0.01913 -0.01904 0.01195 D58 -1.50554 -0.00637 0.00000 -0.06788 -0.06782 -1.57336 D59 1.58601 -0.00495 0.00000 -0.03278 -0.03273 1.55328 D60 -0.03044 -0.00017 0.00000 -0.00670 -0.00667 -0.03710 D61 3.12303 0.00007 0.00000 -0.00570 -0.00570 3.11732 D62 -3.09092 -0.00040 0.00000 0.00800 0.00808 -3.08284 D63 0.06254 -0.00017 0.00000 0.00900 0.00904 0.07159 D64 1.65620 0.00385 0.00000 0.04638 0.04622 1.70243 D65 -1.58850 0.00383 0.00000 0.02765 0.02753 -1.56097 D66 0.02685 0.00054 0.00000 0.01258 0.01258 0.03943 D67 -3.12544 0.00034 0.00000 0.01168 0.01172 -3.11372 D68 -0.01415 -0.00061 0.00000 -0.01338 -0.01338 -0.02753 D69 3.12974 -0.00062 0.00000 -0.01298 -0.01295 3.11679 Item Value Threshold Converged? Maximum Force 0.023001 0.000450 NO RMS Force 0.005755 0.000300 NO Maximum Displacement 0.244097 0.001800 NO RMS Displacement 0.057437 0.001200 NO Predicted change in Energy=-2.334816D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040932 2.794380 2.319464 2 1 0 2.609699 2.890514 3.223950 3 6 0 0.627527 2.804435 2.339495 4 1 0 0.086418 2.900538 3.260853 5 6 0 2.654803 2.804056 1.096272 6 1 0 3.730195 2.877978 1.095920 7 6 0 -0.021495 2.850922 1.132771 8 1 0 -1.094676 2.946328 1.170799 9 6 0 2.067061 1.951017 -0.015413 10 1 0 2.474993 2.230052 -0.980929 11 1 0 2.387144 0.936376 0.190221 12 6 0 0.503512 1.994394 -0.007822 13 1 0 0.101906 2.325846 -0.959780 14 1 0 0.129438 0.993208 0.169604 15 6 0 2.000502 4.967060 0.613337 16 6 0 0.654388 4.944952 0.615692 17 8 0 1.312829 6.031784 2.540387 18 6 0 0.175487 5.651595 1.830443 19 6 0 2.461674 5.662806 1.838388 20 8 0 -0.929959 5.882241 2.211889 21 8 0 3.560247 5.903845 2.233175 22 1 0 -0.040966 4.612384 -0.101371 23 1 0 2.715388 4.587572 -0.062877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072769 0.000000 3 C 1.413583 2.172251 0.000000 4 H 2.172006 2.523571 1.072817 0.000000 5 C 1.368622 2.129911 2.378118 3.360256 0.000000 6 H 2.087500 2.405033 3.343416 4.238461 1.077930 7 C 2.380135 3.361217 1.370976 2.131394 2.676957 8 H 3.342837 4.235675 2.086138 2.401126 3.752917 9 C 2.482659 3.416224 2.888974 3.944421 1.519527 10 H 3.376310 4.258564 3.842950 4.914016 2.162540 11 H 2.847054 3.615480 3.347428 4.310458 2.093035 12 C 2.901706 3.960228 2.486251 3.417499 2.550025 13 H 3.838331 4.910344 3.374987 4.259607 3.312600 14 H 3.394103 4.368123 2.870029 3.632572 3.242739 15 C 2.762796 3.390939 3.088953 3.865692 2.310827 16 C 3.074134 3.853176 2.748460 3.391031 2.969184 17 O 3.325617 3.466513 3.305417 3.439166 3.782141 18 C 3.447129 3.935837 2.927421 3.101986 3.846361 19 C 2.938762 3.102789 3.433000 3.910930 2.959812 20 O 4.286333 4.743825 3.451802 3.320226 4.854930 21 O 3.461868 3.311396 4.268312 4.705684 3.423604 22 H 3.674218 4.587877 3.110207 3.775075 3.459995 23 H 3.057118 3.700596 3.648305 4.561222 2.127963 6 7 8 9 10 6 H 0.000000 7 C 3.751969 0.000000 8 H 4.825936 1.078085 0.000000 9 C 2.204616 2.547591 3.520558 0.000000 10 H 2.511701 3.329513 4.229128 1.084662 0.000000 11 H 2.528615 3.217985 4.138177 1.083621 1.747257 12 C 3.522847 1.519942 2.202165 1.564169 2.211156 13 H 4.206570 2.160949 2.521145 2.212275 2.375114 14 H 4.168438 2.097992 2.513071 2.169335 2.890526 15 C 2.754811 2.972596 3.738215 3.081602 3.202817 16 C 3.736788 2.260343 2.713277 3.370102 3.637923 17 O 4.228077 3.725546 4.146311 4.873771 5.310693 18 C 4.568197 2.892978 3.060542 4.547474 4.989839 19 C 3.148916 3.817161 4.524661 4.167695 4.442131 20 O 5.655795 3.343457 3.119389 5.421949 5.926742 21 O 3.236989 4.833229 5.616392 4.786502 5.000499 22 H 4.320107 2.150868 2.346159 3.396180 3.574797 23 H 2.301164 3.454859 4.328074 2.715511 2.541359 11 12 13 14 15 11 H 0.000000 12 C 2.169491 0.000000 13 H 2.911261 1.085067 0.000000 14 H 2.258516 1.083414 1.747052 0.000000 15 C 4.071232 3.385788 3.613222 4.414667 0.000000 16 C 4.387727 3.019491 3.105973 4.011341 1.346297 17 O 5.713197 4.842405 5.239416 5.692827 2.306525 18 C 5.460315 4.106329 4.341816 4.945814 2.297959 19 C 5.006111 4.549740 4.953136 5.479901 1.482395 20 O 6.289030 4.700778 4.875672 5.403323 3.461290 21 O 5.497779 5.445135 5.912458 6.335861 2.436031 22 H 4.415175 2.675645 2.446535 3.633305 2.191847 23 H 3.674647 3.408811 3.570732 4.434032 1.054674 16 17 18 19 20 16 C 0.000000 17 O 2.306339 0.000000 18 C 1.484692 1.393596 0.000000 19 C 2.297081 1.395991 2.286228 0.000000 20 O 2.436496 2.271645 1.191935 3.419185 0.000000 21 O 3.461176 2.271923 3.417956 1.191981 4.490308 22 H 1.052757 3.290341 2.204250 3.336054 2.784604 23 H 2.199067 3.290882 3.341841 2.198934 4.487681 21 22 23 21 O 0.000000 22 H 4.481819 0.000000 23 H 2.778168 2.756734 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881788 -0.738025 1.342631 2 1 0 -0.440228 -1.307723 2.137177 3 6 0 -0.874113 0.675374 1.364038 4 1 0 -0.433398 1.215484 2.179505 5 6 0 -1.340950 -1.349480 0.207545 6 1 0 -1.265793 -2.424248 0.173508 7 6 0 -1.301300 1.327032 0.236018 8 1 0 -1.205697 2.400864 0.239445 9 6 0 -2.560841 -0.766433 -0.485911 10 1 0 -2.673424 -1.170303 -1.486264 11 1 0 -3.415340 -1.094962 0.093861 12 6 0 -2.528220 0.797394 -0.488119 13 1 0 -2.592561 1.203426 -1.492295 14 1 0 -3.385779 1.163160 0.063782 15 6 0 0.463647 -0.677089 -1.069656 16 6 0 0.435275 0.668799 -1.052466 17 8 0 2.185116 0.015374 0.300415 18 6 0 1.552858 1.151000 -0.202290 19 6 0 1.581362 -1.135036 -0.210301 20 8 0 1.905560 2.257520 0.065898 21 8 0 1.963353 -2.232404 0.055566 22 1 0 -0.152883 1.362845 -1.582248 23 1 0 -0.142715 -1.393686 -1.550438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2743076 0.8224490 0.6219835 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7654580798 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.35D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\29.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000811 0.002102 0.001782 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.582284153 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.53D+01 2.91D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.08D+00 2.67D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 6.29D-02 4.99D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 7.28D-04 3.77D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.95D-06 2.76D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.66D-08 2.04D-05. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.59D-10 1.49D-06. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.00D-13 7.89D-08. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 495 with 72 vectors. Isotropic polarizability for W= 0.000000 95.23 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. Calling FoFJK, ICntrl= 100127 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 -0.002128533 -0.005543978 -0.006581028 2 1 -0.001361814 0.007550878 -0.001007940 3 6 0.001888779 -0.004507955 -0.006841840 4 1 0.001511242 0.007766464 -0.000968053 5 6 0.016364390 -0.034826492 0.036205790 6 1 -0.001253330 0.006219119 -0.003727842 7 6 -0.015616032 -0.035111086 0.036027092 8 1 0.001283825 0.006718816 -0.003960257 9 6 -0.006529106 0.016320965 -0.007890590 10 1 -0.002115045 0.000084418 0.000089770 11 1 0.002045580 0.001336634 -0.000394612 12 6 0.007043821 0.015899619 -0.007263522 13 1 0.002271134 -0.000172156 0.000020711 14 1 -0.002007243 0.001477618 -0.000171518 15 6 0.001836440 -0.008349735 0.002960341 16 6 -0.001551866 -0.000619332 -0.000990126 17 8 0.000111800 -0.002741450 -0.002317117 18 6 -0.001817160 0.001181201 0.001041269 19 6 0.001568529 0.001213031 0.001483646 20 8 0.002436538 -0.000095544 -0.000841785 21 8 -0.002440911 -0.000342770 -0.000851583 22 1 -0.001289211 0.011763465 -0.016115128 23 1 -0.000251827 0.014778271 -0.017905674 ------------------------------------------------------------------- Cartesian Forces: Max 0.036205790 RMS 0.010609433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016687916 RMS 0.004006279 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07121 0.00085 0.00577 0.00850 0.01288 Eigenvalues --- 0.01626 0.01690 0.01754 0.02037 0.02043 Eigenvalues --- 0.02416 0.02628 0.02859 0.03141 0.03830 Eigenvalues --- 0.04010 0.04105 0.04782 0.05024 0.06117 Eigenvalues --- 0.06504 0.06791 0.07115 0.07870 0.07894 Eigenvalues --- 0.08652 0.09488 0.10080 0.11647 0.12154 Eigenvalues --- 0.12287 0.12709 0.14189 0.14812 0.15634 Eigenvalues --- 0.19928 0.21975 0.23056 0.23816 0.25670 Eigenvalues --- 0.26571 0.27525 0.29636 0.29720 0.33533 Eigenvalues --- 0.36250 0.36463 0.36641 0.37321 0.37453 Eigenvalues --- 0.37763 0.38352 0.38775 0.38789 0.39998 Eigenvalues --- 0.40031 0.43139 0.43874 0.49006 0.52507 Eigenvalues --- 0.55758 1.01406 1.02870 Eigenvectors required to have negative eigenvalues: A44 A45 D58 D64 R8 1 -0.35367 -0.34249 -0.26399 0.25955 -0.23278 R11 D51 D52 A15 A9 1 -0.22296 -0.18986 0.18681 0.18535 0.18276 RFO step: Lambda0=4.883541189D-04 Lambda=-3.03754830D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.05431436 RMS(Int)= 0.00132190 Iteration 2 RMS(Cart)= 0.00258443 RMS(Int)= 0.00060581 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00060581 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02724 -0.00090 0.00000 -0.00111 -0.00111 2.02613 R2 2.67128 0.00407 0.00000 -0.00343 -0.00390 2.66739 R3 2.58632 -0.00351 0.00000 -0.00738 -0.00762 2.57870 R4 2.02733 -0.00090 0.00000 -0.00104 -0.00104 2.02629 R5 2.59077 -0.00334 0.00000 -0.00783 -0.00803 2.58274 R6 2.03699 -0.00082 0.00000 -0.00317 -0.00317 2.03382 R7 2.87149 -0.00139 0.00000 -0.00586 -0.00582 2.86567 R8 4.02127 0.01596 0.00000 0.15143 0.15142 4.17269 R9 2.03728 -0.00082 0.00000 -0.00321 -0.00321 2.03407 R10 2.87227 -0.00140 0.00000 -0.00577 -0.00562 2.86665 R11 4.06455 0.01669 0.00000 0.15361 0.15362 4.21817 R12 2.04971 -0.00085 0.00000 -0.00149 -0.00149 2.04823 R13 2.04775 -0.00072 0.00000 0.00053 0.00053 2.04827 R14 2.95585 0.00031 0.00000 -0.00302 -0.00277 2.95309 R15 2.05048 -0.00091 0.00000 -0.00195 -0.00195 2.04853 R16 2.04736 -0.00070 0.00000 0.00055 0.00055 2.04791 R17 2.54413 0.00237 0.00000 0.00833 0.00836 2.55250 R18 2.80132 -0.00063 0.00000 -0.00073 -0.00076 2.80056 R19 1.99305 -0.00133 0.00000 0.00150 0.00161 1.99465 R20 2.80566 -0.00081 0.00000 -0.00128 -0.00136 2.80430 R21 1.98942 -0.00113 0.00000 0.00392 0.00409 1.99351 R22 2.63352 -0.00171 0.00000 -0.00202 -0.00189 2.63162 R23 2.63804 -0.00182 0.00000 -0.00333 -0.00317 2.63487 R24 2.25243 -0.00255 0.00000 -0.00110 -0.00110 2.25133 R25 2.25252 -0.00260 0.00000 -0.00108 -0.00108 2.25143 A1 2.11476 -0.00114 0.00000 -0.00984 -0.00995 2.10481 A2 2.11192 -0.00033 0.00000 -0.00381 -0.00384 2.10809 A3 2.05002 0.00107 0.00000 0.00952 0.00896 2.05898 A4 2.11429 -0.00124 0.00000 -0.01044 -0.01051 2.10377 A5 2.05004 0.00134 0.00000 0.01085 0.01031 2.06036 A6 2.11077 -0.00051 0.00000 -0.00473 -0.00475 2.10602 A7 2.03561 0.00140 0.00000 0.02028 0.01884 2.05445 A8 2.06735 0.00255 0.00000 0.01778 0.01727 2.08462 A9 2.10080 0.00644 0.00000 0.04365 0.04270 2.14350 A10 2.00881 0.00185 0.00000 0.01059 0.00888 2.01769 A11 1.48463 -0.00078 0.00000 -0.01545 -0.01481 1.46982 A12 1.65390 -0.01506 0.00000 -0.10833 -0.10761 1.54629 A13 2.02996 0.00144 0.00000 0.02018 0.01881 2.04877 A14 2.06904 0.00238 0.00000 0.01776 0.01714 2.08618 A15 2.13779 0.00646 0.00000 0.03477 0.03390 2.17169 A16 2.00444 0.00212 0.00000 0.01271 0.01094 2.01538 A17 1.50951 -0.00154 0.00000 -0.01987 -0.01903 1.49048 A18 1.60485 -0.01445 0.00000 -0.09695 -0.09621 1.50864 A19 1.94051 0.00063 0.00000 -0.00091 -0.00069 1.93982 A20 1.84685 -0.00162 0.00000 0.00011 0.00033 1.84718 A21 1.94714 0.00138 0.00000 0.00872 0.00799 1.95513 A22 1.87414 0.00014 0.00000 -0.00291 -0.00302 1.87111 A23 1.95317 0.00024 0.00000 -0.00262 -0.00233 1.95084 A24 1.89685 -0.00097 0.00000 -0.00279 -0.00269 1.89417 A25 1.94394 0.00130 0.00000 0.00761 0.00699 1.95093 A26 1.93733 0.00057 0.00000 -0.00049 -0.00026 1.93707 A27 1.85313 -0.00146 0.00000 0.00094 0.00110 1.85423 A28 1.95432 0.00025 0.00000 -0.00352 -0.00329 1.95103 A29 1.89685 -0.00099 0.00000 -0.00203 -0.00193 1.89492 A30 1.87357 0.00015 0.00000 -0.00274 -0.00284 1.87072 A31 1.89370 -0.00055 0.00000 -0.00064 -0.00072 1.89297 A32 2.30898 0.00156 0.00000 -0.00453 -0.00702 2.30196 A33 2.08043 -0.00100 0.00000 0.00594 0.00656 2.08699 A34 1.89245 -0.00032 0.00000 -0.00114 -0.00100 1.89145 A35 2.29750 0.00119 0.00000 -0.00916 -0.01114 2.28637 A36 2.08816 -0.00092 0.00000 0.00582 0.00668 2.09483 A37 1.92128 0.00165 0.00000 0.00483 0.00478 1.92606 A38 1.85814 -0.00045 0.00000 -0.00197 -0.00220 1.85594 A39 2.28245 0.00043 0.00000 0.00237 0.00248 2.28493 A40 2.14252 0.00002 0.00000 -0.00039 -0.00027 2.14225 A41 1.85834 -0.00036 0.00000 -0.00200 -0.00216 1.85619 A42 2.28542 0.00030 0.00000 0.00151 0.00159 2.28701 A43 2.13942 0.00006 0.00000 0.00049 0.00057 2.13999 A44 1.43226 -0.00379 0.00000 -0.08046 -0.08041 1.35185 A45 1.50377 -0.00363 0.00000 -0.09077 -0.09091 1.41286 D1 -0.00872 -0.00008 0.00000 0.00019 0.00015 -0.00856 D2 2.99782 -0.00351 0.00000 -0.03606 -0.03643 2.96138 D3 -3.02939 0.00360 0.00000 0.03871 0.03896 -2.99043 D4 -0.02286 0.00017 0.00000 0.00246 0.00238 -0.02048 D5 0.03578 0.00119 0.00000 0.00926 0.00918 0.04495 D6 2.55306 0.01121 0.00000 0.09166 0.09211 2.64516 D7 -1.71827 -0.00273 0.00000 -0.01141 -0.01219 -1.73047 D8 3.05666 -0.00255 0.00000 -0.02964 -0.03016 3.02651 D9 -0.70924 0.00747 0.00000 0.05276 0.05278 -0.65647 D10 1.30261 -0.00646 0.00000 -0.05031 -0.05152 1.25109 D11 -3.04989 0.00238 0.00000 0.02863 0.02918 -3.02070 D12 0.73089 -0.00772 0.00000 -0.05547 -0.05543 0.67546 D13 -1.24309 0.00569 0.00000 0.04027 0.04127 -1.20183 D14 -0.04307 -0.00111 0.00000 -0.00802 -0.00792 -0.05099 D15 -2.54547 -0.01121 0.00000 -0.09212 -0.09253 -2.63801 D16 1.76373 0.00220 0.00000 0.00362 0.00416 1.76789 D17 2.88960 -0.00533 0.00000 -0.05028 -0.05022 2.83938 D18 -1.36413 -0.00577 0.00000 -0.05413 -0.05396 -1.41810 D19 0.69586 -0.00717 0.00000 -0.05277 -0.05272 0.64314 D20 -0.86704 0.00438 0.00000 0.03420 0.03440 -0.83264 D21 1.16241 0.00394 0.00000 0.03036 0.03066 1.19307 D22 -3.06078 0.00254 0.00000 0.03172 0.03190 -3.02888 D23 0.64738 -0.00338 0.00000 -0.03259 -0.03310 0.61428 D24 2.67683 -0.00382 0.00000 -0.03643 -0.03684 2.63999 D25 -1.54636 -0.00522 0.00000 -0.03507 -0.03560 -1.58196 D26 -0.21715 0.00236 0.00000 0.04001 0.03910 -0.17805 D27 -2.27820 -0.00019 0.00000 0.01628 0.01635 -2.26185 D28 2.00074 -0.00286 0.00000 0.00030 -0.00246 1.99828 D29 -0.66417 0.00699 0.00000 0.05038 0.05041 -0.61376 D30 -2.85457 0.00526 0.00000 0.04964 0.04966 -2.80492 D31 1.39786 0.00563 0.00000 0.05260 0.05254 1.45040 D32 3.10761 -0.00272 0.00000 -0.03514 -0.03537 3.07224 D33 0.91721 -0.00445 0.00000 -0.03588 -0.03612 0.88109 D34 -1.11354 -0.00408 0.00000 -0.03291 -0.03324 -1.14678 D35 1.58860 0.00562 0.00000 0.03142 0.03182 1.62042 D36 -0.60181 0.00389 0.00000 0.03068 0.03107 -0.57073 D37 -2.63255 0.00426 0.00000 0.03364 0.03395 -2.59860 D38 0.13944 -0.00236 0.00000 -0.02359 -0.02255 0.11689 D39 2.21927 0.00017 0.00000 -0.00288 -0.00301 2.21626 D40 -2.06063 0.00304 0.00000 0.01470 0.01712 -2.04351 D41 -0.02547 0.00021 0.00000 0.00212 0.00210 -0.02337 D42 2.15546 0.00214 0.00000 0.00464 0.00460 2.16007 D43 -2.06101 0.00184 0.00000 -0.00217 -0.00209 -2.06311 D44 -2.21219 -0.00187 0.00000 -0.00139 -0.00138 -2.21357 D45 -0.03126 0.00006 0.00000 0.00112 0.00112 -0.03013 D46 2.03545 -0.00024 0.00000 -0.00568 -0.00557 2.02988 D47 2.00427 -0.00157 0.00000 0.00555 0.00544 2.00971 D48 -2.09799 0.00036 0.00000 0.00807 0.00795 -2.09004 D49 -0.03128 0.00006 0.00000 0.00126 0.00125 -0.03003 D50 0.02045 -0.00015 0.00000 -0.00191 -0.00190 0.01855 D51 3.05051 -0.00075 0.00000 -0.05045 -0.04991 3.00060 D52 -3.13491 0.00168 0.00000 0.06804 0.06758 -3.06733 D53 -0.10485 0.00107 0.00000 0.01950 0.01957 -0.08528 D54 0.00333 0.00055 0.00000 0.01666 0.01664 0.01997 D55 -3.14131 0.00056 0.00000 0.01681 0.01684 -3.12447 D56 -3.12660 -0.00101 0.00000 -0.04253 -0.04270 3.11389 D57 0.01195 -0.00101 0.00000 -0.04238 -0.04251 -0.03056 D58 -1.57336 -0.00503 0.00000 -0.10056 -0.10016 -1.67352 D59 1.55328 -0.00305 0.00000 -0.02462 -0.02444 1.52884 D60 -0.03710 -0.00031 0.00000 -0.01349 -0.01348 -0.05058 D61 3.11732 -0.00021 0.00000 -0.01392 -0.01400 3.10332 D62 -3.08284 0.00007 0.00000 0.02929 0.02960 -3.05324 D63 0.07159 0.00016 0.00000 0.02885 0.02907 0.10066 D64 1.70243 0.00293 0.00000 0.07040 0.06992 1.77234 D65 -1.56097 0.00232 0.00000 0.01689 0.01668 -1.54429 D66 0.03943 0.00072 0.00000 0.02454 0.02462 0.06405 D67 -3.11372 0.00063 0.00000 0.02496 0.02512 -3.08860 D68 -0.02753 -0.00079 0.00000 -0.02563 -0.02571 -0.05324 D69 3.11679 -0.00080 0.00000 -0.02577 -0.02588 3.09091 Item Value Threshold Converged? Maximum Force 0.016688 0.000450 NO RMS Force 0.004006 0.000300 NO Maximum Displacement 0.217708 0.001800 NO RMS Displacement 0.056114 0.001200 NO Predicted change in Energy=-1.546900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037646 2.781906 2.370032 2 1 0 2.595394 2.910824 3.276606 3 6 0 0.626260 2.790769 2.387389 4 1 0 0.093530 2.918797 3.309109 5 6 0 2.662914 2.796958 1.157215 6 1 0 3.734216 2.899600 1.147697 7 6 0 -0.030915 2.838590 1.189983 8 1 0 -1.100085 2.960156 1.216501 9 6 0 2.069394 2.012852 0.002862 10 1 0 2.475673 2.345258 -0.945415 11 1 0 2.388938 0.987163 0.146718 12 6 0 0.507192 2.051895 0.009840 13 1 0 0.110085 2.432779 -0.924167 14 1 0 0.137175 1.039974 0.126114 15 6 0 1.997979 4.909912 0.565651 16 6 0 0.647348 4.894840 0.570087 17 8 0 1.317583 5.936797 2.511536 18 6 0 0.175867 5.589102 1.793963 19 6 0 2.463708 5.590587 1.796943 20 8 0 -0.925358 5.833700 2.177099 21 8 0 3.562305 5.836147 2.187116 22 1 0 -0.043999 4.606479 -0.172710 23 1 0 2.704193 4.579197 -0.145700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072184 0.000000 3 C 1.411520 2.163933 0.000000 4 H 2.163375 2.502087 1.072269 0.000000 5 C 1.364591 2.123521 2.379353 3.353688 0.000000 6 H 2.094350 2.414393 3.347846 4.233989 1.076251 7 C 2.382157 3.355102 1.366729 2.124292 2.694350 8 H 3.347800 4.231197 2.092831 2.409447 3.767003 9 C 2.489166 3.435175 2.893745 3.956772 1.516450 10 H 3.372642 4.261415 3.837498 4.909636 2.158737 11 H 2.878825 3.679578 3.373520 4.358994 2.090819 12 C 2.906151 3.971159 2.492559 3.436250 2.553179 13 H 3.832640 4.904261 3.370608 4.261117 3.313867 14 H 3.417789 4.412314 2.901353 3.696395 3.244922 15 C 2.790300 3.420897 3.113054 3.888190 2.292741 16 C 3.104387 3.880263 2.780313 3.422528 2.967884 17 O 3.239113 3.372631 3.223481 3.353021 3.674601 18 C 3.417372 3.901989 2.895803 3.071315 3.793010 19 C 2.898042 3.063964 3.400562 3.878511 2.872856 20 O 4.257941 4.706146 3.422159 3.288805 4.810162 21 O 3.418543 3.267938 4.234949 4.669282 3.332608 22 H 3.758703 4.662554 3.209385 3.871723 3.517164 23 H 3.162822 3.808869 3.732669 4.637692 2.208092 6 7 8 9 10 6 H 0.000000 7 C 3.765863 0.000000 8 H 4.835170 1.076386 0.000000 9 C 2.206491 2.549980 3.523621 0.000000 10 H 2.504465 3.329607 4.223509 1.083875 0.000000 11 H 2.543452 3.220539 4.148544 1.083900 1.744906 12 C 3.525196 1.516966 2.205518 1.562705 2.207598 13 H 4.200580 2.157358 2.514975 2.207853 2.367302 14 H 4.176188 2.096446 2.531176 2.166831 2.884531 15 C 2.719311 2.965902 3.717950 2.952082 3.014790 16 C 3.720668 2.252216 2.685958 3.263405 3.484234 17 O 4.113969 3.628201 4.047546 4.717628 5.117698 18 C 4.506988 2.823627 2.978736 4.425275 4.828646 19 C 3.045838 3.763647 4.467292 4.021741 4.248862 20 O 5.601808 3.277974 3.034886 5.319279 5.786738 21 O 3.119817 4.784439 5.563389 4.649445 4.814543 22 H 4.351071 2.232159 2.399083 3.350247 3.472599 23 H 2.356877 3.506363 4.353093 2.647861 2.383746 11 12 13 14 15 11 H 0.000000 12 C 2.166415 0.000000 13 H 2.903406 1.084036 0.000000 14 H 2.252477 1.083705 1.744628 0.000000 15 C 3.964380 3.271029 3.452519 4.316503 0.000000 16 C 4.299106 2.901009 2.929708 3.913742 1.350722 17 O 5.589190 4.691235 5.053737 5.573372 2.303020 18 C 5.365533 3.975513 4.165926 4.845388 2.300032 19 C 4.890843 4.420863 4.787038 5.377035 1.481993 20 O 6.212562 4.588166 4.717655 5.321215 3.463532 21 O 5.390052 5.328678 5.760280 6.243599 2.436017 22 H 4.372717 2.619739 2.305082 3.583584 2.192470 23 H 3.617679 3.352351 3.455795 4.380589 1.055524 16 17 18 19 20 16 C 0.000000 17 O 2.303067 0.000000 18 C 1.483970 1.392595 0.000000 19 C 2.299653 1.394312 2.287844 0.000000 20 O 2.436668 2.270080 1.191351 3.418975 0.000000 21 O 3.463787 2.270277 3.418124 1.191407 4.487675 22 H 1.054922 3.290719 2.209455 3.337154 2.793648 23 H 2.200589 3.290391 3.342849 2.203317 4.488075 21 22 23 21 O 0.000000 22 H 4.481774 0.000000 23 H 2.785375 2.748460 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858040 -0.732145 1.384030 2 1 0 -0.390658 -1.291681 2.170193 3 6 0 -0.849149 0.679214 1.403405 4 1 0 -0.381389 1.210087 2.209094 5 6 0 -1.304214 -1.353925 0.254239 6 1 0 -1.208471 -2.424595 0.201188 7 6 0 -1.264537 1.339995 0.281456 8 1 0 -1.146537 2.409762 0.264675 9 6 0 -2.471901 -0.761656 -0.510839 10 1 0 -2.524721 -1.163385 -1.516130 11 1 0 -3.363774 -1.087436 0.011915 12 6 0 -2.439707 0.800717 -0.511854 13 1 0 -2.445644 1.202595 -1.518628 14 1 0 -3.332270 1.164640 -0.016569 15 6 0 0.420415 -0.675319 -1.095506 16 6 0 0.402507 0.675187 -1.079232 17 8 0 2.109154 0.005473 0.314668 18 6 0 1.509202 1.147192 -0.210552 19 6 0 1.521314 -1.140604 -0.219244 20 8 0 1.876848 2.248716 0.055526 21 8 0 1.901768 -2.238871 0.042510 22 1 0 -0.150332 1.366954 -1.652544 23 1 0 -0.153710 -1.381414 -1.630239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533883 0.8581793 0.6470301 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0971686054 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\29.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000054 -0.000588 0.001788 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.597540864 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.48D+01 3.32D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.04D+00 2.54D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 6.03D-02 4.44D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 7.26D-04 3.76D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.18D-06 2.66D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.67D-08 2.00D-05. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-10 1.56D-06. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.01D-13 8.65D-08. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 492 with 72 vectors. Isotropic polarizability for W= 0.000000 94.50 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. Calling FoFJK, ICntrl= 100127 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 -0.002266155 -0.003371996 -0.003990597 2 1 -0.000929933 0.005144738 -0.000613009 3 6 0.001813531 -0.002314105 -0.004029993 4 1 0.001032040 0.005383348 -0.000596493 5 6 0.011452523 -0.024268613 0.022646680 6 1 -0.000796936 0.004643514 -0.002217726 7 6 -0.010926962 -0.024984710 0.022397442 8 1 0.000838212 0.004921777 -0.002553818 9 6 -0.004542360 0.009756649 -0.003948364 10 1 -0.001466573 0.000271783 0.000067377 11 1 0.001477339 0.000563478 -0.000924309 12 6 0.004943629 0.009432269 -0.003628544 13 1 0.001510563 -0.000093530 -0.000000203 14 1 -0.001403578 0.000668564 -0.000623592 15 6 0.000962069 -0.008126607 0.005059513 16 6 -0.000401228 -0.001243132 0.001249694 17 8 0.000053649 -0.001875690 -0.000709501 18 6 -0.000705326 0.001988061 -0.000285074 19 6 0.000581464 0.002207841 -0.000104882 20 8 0.000938480 0.000167550 -0.000363176 21 8 -0.000920587 -0.000077668 -0.000291059 22 1 -0.000522486 0.009319872 -0.012116211 23 1 -0.000721375 0.011886604 -0.014424157 ------------------------------------------------------------------- Cartesian Forces: Max 0.024984710 RMS 0.007239517 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012449744 RMS 0.002529935 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05827 0.00103 0.00753 0.01021 0.01350 Eigenvalues --- 0.01601 0.01727 0.01786 0.01971 0.02070 Eigenvalues --- 0.02508 0.02687 0.02928 0.03298 0.03860 Eigenvalues --- 0.04061 0.04448 0.04816 0.05231 0.06497 Eigenvalues --- 0.06963 0.07242 0.07693 0.08149 0.08245 Eigenvalues --- 0.08858 0.10107 0.10256 0.12062 0.12340 Eigenvalues --- 0.12721 0.13005 0.14275 0.14874 0.15770 Eigenvalues --- 0.20114 0.22174 0.23342 0.23881 0.25810 Eigenvalues --- 0.26729 0.27846 0.29891 0.30097 0.33960 Eigenvalues --- 0.36322 0.36715 0.36865 0.37470 0.37612 Eigenvalues --- 0.37824 0.38457 0.39199 0.39212 0.40145 Eigenvalues --- 0.40202 0.43468 0.43999 0.50261 0.53504 Eigenvalues --- 0.55052 1.01730 1.03174 Eigenvectors required to have negative eigenvalues: A44 A45 R11 R8 D58 1 -0.30193 -0.29891 -0.27000 -0.26775 -0.22964 D64 D52 D51 R2 D63 1 0.22476 0.22164 -0.22153 -0.17213 0.15813 RFO step: Lambda0=1.320553912D-03 Lambda=-1.66651567D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.04295879 RMS(Int)= 0.00145750 Iteration 2 RMS(Cart)= 0.00239581 RMS(Int)= 0.00079314 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00079313 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02613 -0.00038 0.00000 -0.00035 -0.00035 2.02578 R2 2.66739 0.00247 0.00000 -0.01519 -0.01595 2.65144 R3 2.57870 -0.00155 0.00000 0.00466 0.00425 2.58295 R4 2.02629 -0.00038 0.00000 -0.00035 -0.00035 2.02595 R5 2.58274 -0.00155 0.00000 0.00385 0.00354 2.58628 R6 2.03382 -0.00033 0.00000 -0.00241 -0.00241 2.03141 R7 2.86567 -0.00004 0.00000 -0.00056 -0.00056 2.86512 R8 4.17269 0.01213 0.00000 0.16685 0.16677 4.33946 R9 2.03407 -0.00034 0.00000 -0.00243 -0.00243 2.03164 R10 2.86665 0.00000 0.00000 -0.00017 -0.00005 2.86660 R11 4.21817 0.01245 0.00000 0.15764 0.15771 4.37588 R12 2.04823 -0.00053 0.00000 -0.00169 -0.00169 2.04654 R13 2.04827 -0.00022 0.00000 0.00088 0.00088 2.04915 R14 2.95309 0.00012 0.00000 -0.00326 -0.00310 2.94999 R15 2.04853 -0.00059 0.00000 -0.00217 -0.00217 2.04636 R16 2.04791 -0.00021 0.00000 0.00094 0.00094 2.04885 R17 2.55250 0.00060 0.00000 0.01566 0.01643 2.56892 R18 2.80056 -0.00008 0.00000 -0.00277 -0.00262 2.79794 R19 1.99465 0.00040 0.00000 0.00406 0.00442 1.99907 R20 2.80430 -0.00020 0.00000 -0.00304 -0.00308 2.80121 R21 1.99351 0.00042 0.00000 0.00586 0.00626 1.99978 R22 2.63162 -0.00068 0.00000 0.00072 0.00054 2.63217 R23 2.63487 -0.00075 0.00000 -0.00074 -0.00083 2.63404 R24 2.25133 -0.00095 0.00000 0.00020 0.00020 2.25153 R25 2.25143 -0.00096 0.00000 0.00028 0.00028 2.25171 A1 2.10481 -0.00083 0.00000 -0.00761 -0.00794 2.09687 A2 2.10809 -0.00030 0.00000 -0.00485 -0.00502 2.10307 A3 2.05898 0.00077 0.00000 0.00656 0.00621 2.06519 A4 2.10377 -0.00086 0.00000 -0.00776 -0.00805 2.09572 A5 2.06036 0.00090 0.00000 0.00721 0.00696 2.06731 A6 2.10602 -0.00039 0.00000 -0.00522 -0.00541 2.10061 A7 2.05445 0.00120 0.00000 0.01478 0.01362 2.06806 A8 2.08462 0.00108 0.00000 0.00539 0.00575 2.09038 A9 2.14350 0.00279 0.00000 0.03219 0.03122 2.17472 A10 2.01769 0.00091 0.00000 0.00929 0.00844 2.02613 A11 1.46982 -0.00063 0.00000 -0.01631 -0.01512 1.45470 A12 1.54629 -0.00810 0.00000 -0.07094 -0.07102 1.47527 A13 2.04877 0.00122 0.00000 0.01562 0.01452 2.06329 A14 2.08618 0.00103 0.00000 0.00547 0.00561 2.09179 A15 2.17169 0.00250 0.00000 0.01737 0.01663 2.18832 A16 2.01538 0.00107 0.00000 0.01052 0.00966 2.02504 A17 1.49048 -0.00100 0.00000 -0.02175 -0.02059 1.46989 A18 1.50864 -0.00754 0.00000 -0.05310 -0.05323 1.45541 A19 1.93982 0.00023 0.00000 -0.00269 -0.00248 1.93734 A20 1.84718 -0.00062 0.00000 0.00583 0.00597 1.85316 A21 1.95513 0.00091 0.00000 0.00445 0.00386 1.95899 A22 1.87111 -0.00004 0.00000 -0.00347 -0.00355 1.86756 A23 1.95084 -0.00011 0.00000 -0.00524 -0.00527 1.94557 A24 1.89417 -0.00047 0.00000 0.00151 0.00186 1.89602 A25 1.95093 0.00086 0.00000 0.00448 0.00405 1.95498 A26 1.93707 0.00026 0.00000 -0.00206 -0.00189 1.93517 A27 1.85423 -0.00058 0.00000 0.00538 0.00546 1.85970 A28 1.95103 -0.00016 0.00000 -0.00599 -0.00609 1.94494 A29 1.89492 -0.00043 0.00000 0.00192 0.00224 1.89716 A30 1.87072 -0.00004 0.00000 -0.00336 -0.00343 1.86730 A31 1.89297 -0.00015 0.00000 -0.00045 -0.00113 1.89184 A32 2.30196 0.00006 0.00000 -0.02025 -0.02464 2.27732 A33 2.08699 -0.00002 0.00000 0.01491 0.01335 2.10034 A34 1.89145 -0.00008 0.00000 -0.00198 -0.00190 1.88955 A35 2.28637 0.00003 0.00000 -0.02099 -0.02426 2.26211 A36 2.09483 -0.00011 0.00000 0.01041 0.00990 2.10473 A37 1.92606 0.00071 0.00000 0.00479 0.00444 1.93050 A38 1.85594 -0.00027 0.00000 -0.00221 -0.00235 1.85359 A39 2.28493 0.00028 0.00000 0.00378 0.00385 2.28878 A40 2.14225 -0.00001 0.00000 -0.00155 -0.00148 2.14076 A41 1.85619 -0.00026 0.00000 -0.00270 -0.00256 1.85363 A42 2.28701 0.00022 0.00000 0.00309 0.00302 2.29003 A43 2.13999 0.00004 0.00000 -0.00039 -0.00046 2.13953 A44 1.35185 -0.00161 0.00000 -0.09629 -0.09644 1.25540 A45 1.41286 -0.00196 0.00000 -0.11785 -0.11843 1.29443 D1 -0.00856 -0.00003 0.00000 0.00069 0.00063 -0.00793 D2 2.96138 -0.00239 0.00000 -0.03740 -0.03801 2.92337 D3 -2.99043 0.00251 0.00000 0.04246 0.04290 -2.94753 D4 -0.02048 0.00014 0.00000 0.00436 0.00425 -0.01623 D5 0.04495 0.00067 0.00000 0.00694 0.00680 0.05175 D6 2.64516 0.00722 0.00000 0.06768 0.06797 2.71314 D7 -1.73047 -0.00126 0.00000 -0.00372 -0.00459 -1.73506 D8 3.02651 -0.00192 0.00000 -0.03518 -0.03590 2.99061 D9 -0.65647 0.00463 0.00000 0.02557 0.02528 -0.63119 D10 1.25109 -0.00385 0.00000 -0.04583 -0.04729 1.20380 D11 -3.02070 0.00183 0.00000 0.03284 0.03364 -2.98706 D12 0.67546 -0.00483 0.00000 -0.03076 -0.03041 0.64505 D13 -1.20183 0.00322 0.00000 0.02769 0.02882 -1.17300 D14 -0.05099 -0.00058 0.00000 -0.00557 -0.00538 -0.05637 D15 -2.63801 -0.00724 0.00000 -0.06917 -0.06944 -2.70744 D16 1.76789 0.00080 0.00000 -0.01071 -0.01020 1.75768 D17 2.83938 -0.00376 0.00000 -0.03447 -0.03447 2.80490 D18 -1.41810 -0.00405 0.00000 -0.03662 -0.03655 -1.45465 D19 0.64314 -0.00450 0.00000 -0.02886 -0.02852 0.61462 D20 -0.83264 0.00274 0.00000 0.02672 0.02686 -0.80578 D21 1.19307 0.00246 0.00000 0.02457 0.02478 1.21786 D22 -3.02888 0.00201 0.00000 0.03233 0.03282 -2.99606 D23 0.61428 -0.00198 0.00000 -0.02668 -0.02668 0.58760 D24 2.63999 -0.00226 0.00000 -0.02883 -0.02876 2.61123 D25 -1.58196 -0.00271 0.00000 -0.02106 -0.02072 -1.60268 D26 -0.17805 0.00243 0.00000 0.04452 0.04297 -0.13508 D27 -2.26185 0.00071 0.00000 0.02974 0.02891 -2.23295 D28 1.99828 -0.00126 0.00000 0.01029 0.00773 2.00600 D29 -0.61376 0.00438 0.00000 0.02596 0.02572 -0.58804 D30 -2.80492 0.00373 0.00000 0.03203 0.03212 -2.77280 D31 1.45040 0.00398 0.00000 0.03401 0.03405 1.48445 D32 3.07224 -0.00221 0.00000 -0.03806 -0.03850 3.03374 D33 0.88109 -0.00285 0.00000 -0.03200 -0.03210 0.84898 D34 -1.14678 -0.00260 0.00000 -0.03001 -0.03017 -1.17695 D35 1.62042 0.00271 0.00000 0.01330 0.01279 1.63321 D36 -0.57073 0.00206 0.00000 0.01937 0.01919 -0.55154 D37 -2.59860 0.00231 0.00000 0.02135 0.02112 -2.57748 D38 0.11689 -0.00187 0.00000 -0.01252 -0.01082 0.10608 D39 2.21626 -0.00032 0.00000 -0.00389 -0.00305 2.21321 D40 -2.04351 0.00177 0.00000 0.01544 0.01751 -2.02600 D41 -0.02337 0.00012 0.00000 0.00299 0.00297 -0.02040 D42 2.16007 0.00101 0.00000 -0.00090 -0.00110 2.15896 D43 -2.06311 0.00059 0.00000 -0.00737 -0.00750 -2.07061 D44 -2.21357 -0.00082 0.00000 0.00720 0.00740 -2.20617 D45 -0.03013 0.00007 0.00000 0.00331 0.00332 -0.02681 D46 2.02988 -0.00034 0.00000 -0.00316 -0.00307 2.02680 D47 2.00971 -0.00041 0.00000 0.01361 0.01370 2.02341 D48 -2.09004 0.00048 0.00000 0.00972 0.00963 -2.08041 D49 -0.03003 0.00007 0.00000 0.00325 0.00323 -0.02680 D50 0.01855 -0.00015 0.00000 -0.00505 -0.00502 0.01353 D51 3.00060 -0.00134 0.00000 -0.09809 -0.09623 2.90437 D52 -3.06733 0.00222 0.00000 0.12221 0.12009 -2.94724 D53 -0.08528 0.00103 0.00000 0.02918 0.02887 -0.05641 D54 0.01997 0.00065 0.00000 0.02775 0.02779 0.04777 D55 -3.12447 0.00066 0.00000 0.02723 0.02763 -3.09685 D56 3.11389 -0.00137 0.00000 -0.08241 -0.08369 3.03020 D57 -0.03056 -0.00136 0.00000 -0.08292 -0.08386 -0.11442 D58 -1.67352 -0.00315 0.00000 -0.12369 -0.12222 -1.79574 D59 1.52884 -0.00057 0.00000 0.01568 0.01605 1.54488 D60 -0.05058 -0.00040 0.00000 -0.01936 -0.01948 -0.07006 D61 3.10332 -0.00041 0.00000 -0.02093 -0.02114 3.08217 D62 -3.05324 0.00062 0.00000 0.06488 0.06554 -2.98770 D63 0.10066 0.00061 0.00000 0.06331 0.06387 0.16453 D64 1.77234 0.00146 0.00000 0.08216 0.08074 1.85308 D65 -1.54429 0.00016 0.00000 -0.02126 -0.02151 -1.56580 D66 0.06405 0.00086 0.00000 0.03797 0.03827 0.10233 D67 -3.08860 0.00087 0.00000 0.03942 0.03981 -3.04878 D68 -0.05324 -0.00095 0.00000 -0.04086 -0.04115 -0.09439 D69 3.09091 -0.00096 0.00000 -0.04040 -0.04101 3.04990 Item Value Threshold Converged? Maximum Force 0.012450 0.000450 NO RMS Force 0.002530 0.000300 NO Maximum Displacement 0.183028 0.001800 NO RMS Displacement 0.044782 0.001200 NO Predicted change in Energy=-8.540094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026424 2.777577 2.407623 2 1 0 2.573508 2.941168 3.314879 3 6 0 0.623410 2.782941 2.420210 4 1 0 0.094968 2.943527 3.339082 5 6 0 2.664265 2.801974 1.198981 6 1 0 3.730223 2.940155 1.184403 7 6 0 -0.039123 2.831838 1.223662 8 1 0 -1.103639 2.981652 1.237781 9 6 0 2.072735 2.053830 0.020381 10 1 0 2.474054 2.423621 -0.915057 11 1 0 2.399550 1.024784 0.120907 12 6 0 0.511970 2.084148 0.024345 13 1 0 0.121745 2.494300 -0.898773 14 1 0 0.144735 1.066780 0.099161 15 6 0 1.997802 4.847807 0.537923 16 6 0 0.638428 4.843139 0.547406 17 8 0 1.329385 5.839943 2.501553 18 6 0 0.180095 5.531666 1.777523 19 6 0 2.471303 5.521567 1.768383 20 8 0 -0.914431 5.801645 2.163136 21 8 0 3.570571 5.781721 2.147505 22 1 0 -0.040999 4.629949 -0.235406 23 1 0 2.680070 4.598553 -0.231141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071997 0.000000 3 C 1.403080 2.151360 0.000000 4 H 2.150739 2.478659 1.072085 0.000000 5 C 1.366839 2.122412 2.378413 3.346842 0.000000 6 H 2.103718 2.424235 3.347270 4.225841 1.074976 7 C 2.381426 3.348280 1.368600 2.122606 2.703666 8 H 3.347756 4.223433 2.102456 2.419417 3.772385 9 C 2.494970 3.448457 2.896778 3.964455 1.516155 10 H 3.371329 4.262640 3.831188 4.901842 2.156036 11 H 2.905267 3.728840 3.395966 4.398787 2.095405 12 C 2.907650 3.976435 2.498179 3.449624 2.554881 13 H 3.826264 4.895477 3.369069 4.261683 3.310535 14 H 3.434614 4.444447 2.926022 3.744562 3.250928 15 C 2.789704 3.417337 3.113780 3.885043 2.250912 16 C 3.107006 3.875685 2.784247 3.420136 2.948715 17 O 3.142096 3.257643 3.138515 3.257985 3.564807 18 C 3.375050 3.847410 2.857457 3.023934 3.735911 19 C 2.852372 3.010075 3.367440 3.841920 2.785254 20 O 4.225327 4.655594 3.397589 3.251242 4.768090 21 O 3.387762 3.228876 4.213408 4.642738 3.255761 22 H 3.832899 4.721456 3.302297 3.954677 3.566148 23 H 3.272045 3.915678 3.815227 4.708328 2.296344 6 7 8 9 10 6 H 0.000000 7 C 3.771106 0.000000 8 H 4.834335 1.075099 0.000000 9 C 2.210833 2.552083 3.525943 0.000000 10 H 2.500500 3.325180 4.212601 1.082981 0.000000 11 H 2.563271 3.229340 4.165222 1.084365 1.742273 12 C 3.526420 1.516940 2.210913 1.561065 2.201702 13 H 4.190408 2.155120 2.510766 2.201186 2.353427 14 H 4.188437 2.100889 2.553748 2.167409 2.880171 15 C 2.656756 2.946767 3.686635 2.842494 2.866120 16 C 3.685961 2.227494 2.641315 3.180447 3.370815 17 O 3.988443 3.543235 3.960625 4.587312 4.965355 18 C 4.435214 2.764759 2.905489 4.331856 4.708735 19 C 2.930802 3.719355 4.417343 3.903789 4.098552 20 O 5.542459 3.235510 2.973960 5.249827 5.689302 21 O 3.004589 4.752388 5.524149 4.545915 4.675305 22 H 4.369596 2.315618 2.452828 3.342108 3.413986 23 H 2.420098 3.554117 4.369045 2.628257 2.289217 11 12 13 14 15 11 H 0.000000 12 C 2.166688 0.000000 13 H 2.896138 1.082888 0.000000 14 H 2.255311 1.084203 1.741899 0.000000 15 C 3.866627 3.179508 3.335068 4.233501 0.000000 16 C 4.226498 2.810981 2.806322 3.834781 1.359416 17 O 5.477087 4.572824 4.920766 5.473387 2.299339 18 C 5.289834 3.881901 4.048649 4.770048 2.303982 19 C 4.789612 4.323946 4.668885 5.295691 1.480604 20 O 6.162107 4.519826 4.624660 5.272643 3.468750 21 O 5.301589 5.247370 5.655205 6.177599 2.436504 22 H 4.368117 2.618080 2.242217 3.583657 2.191394 23 H 3.602007 3.329889 3.379147 4.360097 1.057864 16 17 18 19 20 16 C 0.000000 17 O 2.299941 0.000000 18 C 1.482338 1.392882 0.000000 19 C 2.304448 1.393871 2.291248 0.000000 20 O 2.437352 2.269516 1.191459 3.420156 0.000000 21 O 3.469685 2.269725 3.419757 1.191555 4.485073 22 H 1.058237 3.291349 2.216723 3.334938 2.808693 23 H 2.198695 3.291355 3.339956 2.212157 4.483350 21 22 23 21 O 0.000000 22 H 4.477530 0.000000 23 H 2.801934 2.721253 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823776 -0.714406 1.415695 2 1 0 -0.322693 -1.259499 2.190915 3 6 0 -0.821343 0.688631 1.426397 4 1 0 -0.324218 1.219049 2.214362 5 6 0 -1.260273 -1.353637 0.289149 6 1 0 -1.132607 -2.418888 0.221964 7 6 0 -1.237380 1.349898 0.302695 8 1 0 -1.099130 2.415187 0.259280 9 6 0 -2.405472 -0.767446 -0.513113 10 1 0 -2.419575 -1.168038 -1.519182 11 1 0 -3.316059 -1.099418 -0.026827 12 6 0 -2.384108 0.793459 -0.519799 13 1 0 -2.360348 1.184622 -1.529290 14 1 0 -3.297370 1.155554 -0.061177 15 6 0 0.373529 -0.677503 -1.103739 16 6 0 0.365734 0.681841 -1.092102 17 8 0 2.037884 -0.001520 0.331506 18 6 0 1.470068 1.145256 -0.218593 19 6 0 1.469225 -1.145983 -0.225011 20 8 0 1.861300 2.241641 0.035282 21 8 0 1.860371 -2.243420 0.024867 22 1 0 -0.134260 1.359176 -1.733264 23 1 0 -0.147404 -1.362011 -1.719494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2415783 0.8894008 0.6679623 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1102702458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\29.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001578 -0.002228 0.000659 Ang= 0.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.605867337 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.44D+01 3.43D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.01D+00 2.41D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 5.73D-02 4.42D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 7.17D-04 3.62D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.47D-06 2.98D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.75D-08 2.04D-05. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-10 1.56D-06. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.33D-13 9.37D-08. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 3.67D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 490 with 72 vectors. Isotropic polarizability for W= 0.000000 94.42 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. Calling FoFJK, ICntrl= 100127 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 -0.001589786 -0.001991784 -0.001435317 2 1 -0.000520757 0.002667238 -0.000321610 3 6 0.001051704 -0.000962902 -0.001342571 4 1 0.000572745 0.002939320 -0.000328332 5 6 0.006261287 -0.012763956 0.010442802 6 1 -0.000425959 0.002608141 -0.000986606 7 6 -0.005705731 -0.013594916 0.010222190 8 1 0.000462967 0.002788313 -0.001352203 9 6 -0.002284213 0.003815720 -0.001578386 10 1 -0.000750487 0.000145514 0.000149243 11 1 0.000676195 0.000138121 -0.000802546 12 6 0.002532174 0.003910417 -0.001472363 13 1 0.000663238 -0.000203473 0.000035266 14 1 -0.000591928 0.000192025 -0.000460773 15 6 0.001366439 -0.007507319 0.005314658 16 6 -0.000795378 -0.002370874 0.002488608 17 8 0.000021762 -0.001047833 -0.000053232 18 6 -0.000208831 0.002604739 -0.001033096 19 6 0.000139707 0.003161877 -0.001030469 20 8 0.000218892 0.000031038 -0.000030298 21 8 -0.000170734 -0.000173757 0.000064852 22 1 -0.000097576 0.006855569 -0.007248208 23 1 -0.000825731 0.008758783 -0.009241609 ------------------------------------------------------------------- Cartesian Forces: Max 0.013594916 RMS 0.004011183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007430610 RMS 0.001320303 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06519 0.00133 0.00830 0.01232 0.01403 Eigenvalues --- 0.01606 0.01706 0.01831 0.01959 0.02101 Eigenvalues --- 0.02571 0.02775 0.02997 0.03456 0.03935 Eigenvalues --- 0.04167 0.04648 0.04821 0.05378 0.07056 Eigenvalues --- 0.07376 0.07427 0.07994 0.08487 0.08571 Eigenvalues --- 0.09047 0.10049 0.11190 0.12268 0.12726 Eigenvalues --- 0.12957 0.14296 0.14475 0.15848 0.16299 Eigenvalues --- 0.20294 0.22378 0.23688 0.23887 0.25909 Eigenvalues --- 0.26876 0.27926 0.30032 0.30211 0.34363 Eigenvalues --- 0.36364 0.36773 0.37365 0.37537 0.37758 Eigenvalues --- 0.37897 0.38622 0.39539 0.39574 0.40203 Eigenvalues --- 0.40313 0.43133 0.44973 0.50029 0.53183 Eigenvalues --- 0.53933 1.01567 1.02987 Eigenvectors required to have negative eigenvalues: R11 R8 A44 A45 D52 1 -0.32299 -0.31414 -0.25759 -0.25711 0.22755 D51 D58 D64 R2 D63 1 -0.22709 -0.18937 0.18675 -0.17525 0.17512 RFO step: Lambda0=4.638975913D-04 Lambda=-6.96798209D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.02647546 RMS(Int)= 0.00163731 Iteration 2 RMS(Cart)= 0.00201880 RMS(Int)= 0.00088209 Iteration 3 RMS(Cart)= 0.00000659 RMS(Int)= 0.00088208 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00088208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02578 -0.00013 0.00000 0.00018 0.00018 2.02596 R2 2.65144 0.00132 0.00000 -0.01079 -0.01124 2.64020 R3 2.58295 0.00004 0.00000 0.00583 0.00558 2.58854 R4 2.02595 -0.00012 0.00000 0.00010 0.00010 2.02604 R5 2.58628 -0.00011 0.00000 0.00385 0.00366 2.58994 R6 2.03141 -0.00007 0.00000 -0.00152 -0.00152 2.02989 R7 2.86512 0.00064 0.00000 0.00209 0.00211 2.86723 R8 4.33946 0.00743 0.00000 0.19217 0.19207 4.53153 R9 2.03164 -0.00009 0.00000 -0.00159 -0.00159 2.03006 R10 2.86660 0.00061 0.00000 0.00152 0.00154 2.86814 R11 4.37588 0.00735 0.00000 0.16805 0.16816 4.54404 R12 2.04654 -0.00036 0.00000 -0.00177 -0.00177 2.04477 R13 2.04915 0.00000 0.00000 0.00084 0.00084 2.05000 R14 2.94999 0.00012 0.00000 -0.00149 -0.00144 2.94855 R15 2.04636 -0.00035 0.00000 -0.00177 -0.00177 2.04459 R16 2.04885 -0.00001 0.00000 0.00098 0.00098 2.04983 R17 2.56892 0.00035 0.00000 0.01383 0.01488 2.58381 R18 2.79794 0.00023 0.00000 -0.00137 -0.00098 2.79696 R19 1.99907 0.00121 0.00000 0.00748 0.00776 2.00684 R20 2.80121 0.00007 0.00000 -0.00273 -0.00271 2.79850 R21 1.99978 0.00100 0.00000 0.00780 0.00801 2.00779 R22 2.63217 -0.00002 0.00000 0.00205 0.00144 2.63360 R23 2.63404 -0.00009 0.00000 0.00056 0.00010 2.63414 R24 2.25153 -0.00020 0.00000 0.00036 0.00036 2.25189 R25 2.25171 -0.00017 0.00000 0.00035 0.00035 2.25206 A1 2.09687 -0.00049 0.00000 -0.00767 -0.00796 2.08891 A2 2.10307 -0.00025 0.00000 -0.00516 -0.00534 2.09773 A3 2.06519 0.00050 0.00000 0.00639 0.00620 2.07139 A4 2.09572 -0.00048 0.00000 -0.00706 -0.00732 2.08841 A5 2.06731 0.00052 0.00000 0.00569 0.00559 2.07291 A6 2.10061 -0.00026 0.00000 -0.00443 -0.00458 2.09603 A7 2.06806 0.00084 0.00000 0.01044 0.00973 2.07779 A8 2.09038 0.00004 0.00000 0.00208 0.00216 2.09254 A9 2.17472 0.00042 0.00000 -0.00102 -0.00153 2.17319 A10 2.02613 0.00044 0.00000 0.00781 0.00747 2.03360 A11 1.45470 -0.00038 0.00000 -0.00825 -0.00735 1.44735 A12 1.47527 -0.00273 0.00000 -0.03171 -0.03214 1.44313 A13 2.06329 0.00086 0.00000 0.01290 0.01203 2.07532 A14 2.09179 0.00007 0.00000 0.00313 0.00308 2.09487 A15 2.18832 0.00022 0.00000 -0.01342 -0.01363 2.17470 A16 2.02504 0.00046 0.00000 0.00794 0.00752 2.03256 A17 1.46989 -0.00061 0.00000 -0.01815 -0.01741 1.45248 A18 1.45541 -0.00241 0.00000 -0.01607 -0.01653 1.43887 A19 1.93734 0.00001 0.00000 -0.00340 -0.00327 1.93406 A20 1.85316 -0.00009 0.00000 0.00746 0.00748 1.86064 A21 1.95899 0.00054 0.00000 0.00307 0.00280 1.96179 A22 1.86756 -0.00008 0.00000 -0.00316 -0.00319 1.86437 A23 1.94557 -0.00025 0.00000 -0.00535 -0.00554 1.94003 A24 1.89602 -0.00017 0.00000 0.00187 0.00217 1.89820 A25 1.95498 0.00060 0.00000 0.00498 0.00475 1.95973 A26 1.93517 0.00003 0.00000 -0.00262 -0.00255 1.93262 A27 1.85970 -0.00016 0.00000 0.00469 0.00476 1.86445 A28 1.94494 -0.00029 0.00000 -0.00512 -0.00526 1.93968 A29 1.89716 -0.00015 0.00000 0.00146 0.00172 1.89888 A30 1.86730 -0.00006 0.00000 -0.00322 -0.00325 1.86404 A31 1.89184 0.00000 0.00000 -0.00113 -0.00245 1.88939 A32 2.27732 -0.00059 0.00000 -0.03355 -0.03812 2.23919 A33 2.10034 0.00022 0.00000 0.01077 0.00614 2.10648 A34 1.88955 -0.00002 0.00000 -0.00151 -0.00132 1.88823 A35 2.26211 -0.00029 0.00000 -0.02670 -0.02990 2.23221 A36 2.10473 -0.00001 0.00000 0.00446 0.00230 2.10704 A37 1.93050 0.00031 0.00000 0.00211 0.00155 1.93205 A38 1.85359 -0.00016 0.00000 -0.00149 -0.00138 1.85221 A39 2.28878 0.00016 0.00000 0.00311 0.00306 2.29184 A40 2.14076 0.00000 0.00000 -0.00162 -0.00167 2.13909 A41 1.85363 -0.00022 0.00000 -0.00207 -0.00140 1.85223 A42 2.29003 0.00016 0.00000 0.00244 0.00210 2.29212 A43 2.13953 0.00006 0.00000 -0.00038 -0.00072 2.13881 A44 1.25540 -0.00011 0.00000 -0.08085 -0.08128 1.17413 A45 1.29443 -0.00053 0.00000 -0.10843 -0.10940 1.18504 D1 -0.00793 0.00000 0.00000 0.00278 0.00278 -0.00515 D2 2.92337 -0.00122 0.00000 -0.02855 -0.02889 2.89447 D3 -2.94753 0.00136 0.00000 0.03895 0.03931 -2.90822 D4 -0.01623 0.00014 0.00000 0.00762 0.00764 -0.00860 D5 0.05175 0.00028 0.00000 0.00594 0.00579 0.05754 D6 2.71314 0.00340 0.00000 0.05440 0.05459 2.76772 D7 -1.73506 -0.00018 0.00000 0.00965 0.00921 -1.72584 D8 2.99061 -0.00112 0.00000 -0.03065 -0.03123 2.95937 D9 -0.63119 0.00200 0.00000 0.01780 0.01756 -0.61363 D10 1.20380 -0.00158 0.00000 -0.02695 -0.02781 1.17599 D11 -2.98706 0.00103 0.00000 0.02789 0.02852 -2.95854 D12 0.64505 -0.00220 0.00000 -0.02752 -0.02729 0.61776 D13 -1.17300 0.00106 0.00000 0.00337 0.00414 -1.16887 D14 -0.05637 -0.00022 0.00000 -0.00385 -0.00363 -0.06000 D15 -2.70744 -0.00345 0.00000 -0.05926 -0.05944 -2.76689 D16 1.75768 -0.00019 0.00000 -0.02838 -0.02802 1.72967 D17 2.80490 -0.00191 0.00000 -0.03093 -0.03104 2.77386 D18 -1.45465 -0.00204 0.00000 -0.03217 -0.03227 -1.48691 D19 0.61462 -0.00200 0.00000 -0.02355 -0.02333 0.59130 D20 -0.80578 0.00125 0.00000 0.01715 0.01720 -0.78857 D21 1.21786 0.00112 0.00000 0.01591 0.01598 1.23384 D22 -2.99606 0.00116 0.00000 0.02453 0.02492 -2.97114 D23 0.58760 -0.00067 0.00000 -0.00993 -0.00959 0.57801 D24 2.61123 -0.00080 0.00000 -0.01117 -0.01081 2.60043 D25 -1.60268 -0.00076 0.00000 -0.00255 -0.00187 -1.60455 D26 -0.13508 0.00169 0.00000 0.03243 0.03123 -0.10385 D27 -2.23295 0.00082 0.00000 0.02574 0.02490 -2.20805 D28 2.00600 -0.00019 0.00000 0.01068 0.00960 2.01561 D29 -0.58804 0.00195 0.00000 0.02061 0.02041 -0.56763 D30 -2.77280 0.00185 0.00000 0.02559 0.02572 -2.74708 D31 1.48445 0.00200 0.00000 0.02810 0.02820 1.51266 D32 3.03374 -0.00133 0.00000 -0.03502 -0.03535 2.99839 D33 0.84898 -0.00142 0.00000 -0.03004 -0.03004 0.81894 D34 -1.17695 -0.00127 0.00000 -0.02752 -0.02755 -1.20450 D35 1.63321 0.00070 0.00000 -0.00461 -0.00524 1.62797 D36 -0.55154 0.00061 0.00000 0.00038 0.00007 -0.55148 D37 -2.57748 0.00075 0.00000 0.00289 0.00255 -2.57493 D38 0.10608 -0.00108 0.00000 -0.00026 0.00086 0.10694 D39 2.21321 -0.00039 0.00000 -0.00194 -0.00100 2.21221 D40 -2.02600 0.00061 0.00000 0.01225 0.01327 -2.01273 D41 -0.02040 0.00005 0.00000 0.00356 0.00361 -0.01679 D42 2.15896 0.00032 0.00000 -0.00004 -0.00020 2.15876 D43 -2.07061 -0.00002 0.00000 -0.00608 -0.00620 -2.07680 D44 -2.20617 -0.00019 0.00000 0.00988 0.01009 -2.19608 D45 -0.02681 0.00008 0.00000 0.00628 0.00629 -0.02052 D46 2.02680 -0.00026 0.00000 0.00024 0.00029 2.02709 D47 2.02341 0.00015 0.00000 0.01573 0.01589 2.03931 D48 -2.08041 0.00042 0.00000 0.01213 0.01209 -2.06832 D49 -0.02680 0.00008 0.00000 0.00609 0.00609 -0.02071 D50 0.01353 -0.00019 0.00000 -0.00978 -0.00968 0.00385 D51 2.90437 -0.00167 0.00000 -0.11736 -0.11518 2.78919 D52 -2.94724 0.00222 0.00000 0.14473 0.14181 -2.80543 D53 -0.05641 0.00075 0.00000 0.03716 0.03631 -0.02010 D54 0.04777 0.00064 0.00000 0.03032 0.03038 0.07815 D55 -3.09685 0.00059 0.00000 0.02621 0.02679 -3.07006 D56 3.03020 -0.00159 0.00000 -0.11097 -0.11277 2.91742 D57 -0.11442 -0.00163 0.00000 -0.11507 -0.11637 -0.23078 D58 -1.79574 -0.00112 0.00000 -0.11094 -0.10878 -1.90452 D59 1.54488 0.00157 0.00000 0.06089 0.06075 1.60563 D60 -0.07006 -0.00032 0.00000 -0.01419 -0.01444 -0.08449 D61 3.08217 -0.00036 0.00000 -0.01484 -0.01504 3.06714 D62 -2.98770 0.00104 0.00000 0.08710 0.08751 -2.90018 D63 0.16453 0.00100 0.00000 0.08645 0.08691 0.25144 D64 1.85308 0.00007 0.00000 0.06636 0.06444 1.91752 D65 -1.56580 -0.00157 0.00000 -0.05406 -0.05396 -1.61976 D66 0.10233 0.00077 0.00000 0.03458 0.03494 0.13726 D67 -3.04878 0.00081 0.00000 0.03520 0.03551 -3.01328 D68 -0.09439 -0.00088 0.00000 -0.04025 -0.04060 -0.13499 D69 3.04990 -0.00083 0.00000 -0.03659 -0.03740 3.01250 Item Value Threshold Converged? Maximum Force 0.007431 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.116035 0.001800 NO RMS Displacement 0.027596 0.001200 NO Predicted change in Energy=-3.963361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015468 2.767861 2.428313 2 1 0 2.552351 2.965990 3.334888 3 6 0 0.618368 2.772290 2.436472 4 1 0 0.093822 2.969165 3.350566 5 6 0 2.665951 2.792581 1.223076 6 1 0 3.726919 2.959664 1.206340 7 6 0 -0.048120 2.811501 1.239547 8 1 0 -1.108065 2.986280 1.240876 9 6 0 2.076125 2.063466 0.030346 10 1 0 2.471275 2.459108 -0.896017 11 1 0 2.410591 1.033852 0.099947 12 6 0 0.515975 2.085437 0.031985 13 1 0 0.130842 2.511007 -0.885173 14 1 0 0.152089 1.064749 0.081072 15 6 0 1.999380 4.803238 0.534107 16 6 0 0.632178 4.810445 0.547974 17 8 0 1.341561 5.789386 2.502478 18 6 0 0.186042 5.506914 1.776374 19 6 0 2.479020 5.489463 1.754640 20 8 0 -0.902103 5.801844 2.162357 21 8 0 3.578488 5.768646 2.119972 22 1 0 -0.029482 4.680615 -0.273128 23 1 0 2.648370 4.650782 -0.292544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072090 0.000000 3 C 1.397131 2.141253 0.000000 4 H 2.140980 2.458581 1.072136 0.000000 5 C 1.369794 2.121963 2.380197 3.342640 0.000000 6 H 2.111651 2.431124 3.348346 4.218671 1.074174 7 C 2.381904 3.343168 1.370538 2.121652 2.714187 8 H 3.348757 4.217102 2.110880 2.428089 3.779025 9 C 2.500019 3.458518 2.901195 3.971608 1.517270 10 H 3.369608 4.261932 3.825811 4.893455 2.153986 11 H 2.929880 3.770690 3.419588 4.436144 2.102322 12 C 2.908018 3.978866 2.502761 3.460082 2.557567 13 H 3.820599 4.886679 3.367384 4.260606 3.309195 14 H 3.447073 4.468031 2.946358 3.784149 3.257158 15 C 2.780474 3.394942 3.106595 3.863601 2.227495 16 C 3.101825 3.854345 2.778614 3.396272 2.943428 17 O 3.096654 3.182843 3.103262 3.198399 3.517346 18 C 3.357714 3.805875 2.846191 2.987768 3.718023 19 C 2.841801 2.978335 3.363027 3.819431 2.755118 20 O 4.217584 4.620623 3.400760 3.229208 4.761189 21 O 3.397472 3.222400 4.223817 4.636200 3.239461 22 H 3.890788 4.756425 3.376884 4.009417 3.615059 23 H 3.368831 4.000751 3.885508 4.756659 2.397983 6 7 8 9 10 6 H 0.000000 7 C 3.778091 0.000000 8 H 4.835180 1.074259 0.000000 9 C 2.216135 2.556196 3.529310 0.000000 10 H 2.499421 3.321470 4.201892 1.082046 0.000000 11 H 2.581778 3.240985 4.182659 1.084812 1.739822 12 C 3.528958 1.517755 2.215952 1.560305 2.196364 13 H 4.184195 2.153313 2.506164 2.196040 2.341033 14 H 4.199564 2.105538 2.573988 2.168391 2.877075 15 C 2.614393 2.942263 3.668388 2.786757 2.786195 16 C 3.665550 2.221903 2.614601 3.146238 3.316048 17 O 3.921382 3.520512 3.930612 4.531391 4.890478 18 C 4.399004 2.758309 2.883586 4.298647 4.653288 19 C 2.873633 3.717961 4.404209 3.856549 4.026052 20 O 5.515415 3.243920 2.969672 5.233621 5.648647 21 O 2.957555 4.761527 5.520702 4.511318 4.612500 22 H 4.388740 2.404603 2.515218 3.372705 3.402479 23 H 2.503957 3.605734 4.385516 2.669444 2.280127 11 12 13 14 15 11 H 0.000000 12 C 2.167952 0.000000 13 H 2.889585 1.081950 0.000000 14 H 2.258792 1.084724 1.739466 0.000000 15 C 3.816525 3.136727 3.280261 4.194523 0.000000 16 C 4.198349 2.775864 2.755479 3.805091 1.367291 17 O 5.434160 4.528153 4.867216 5.440611 2.297759 18 C 5.269470 3.854641 4.007785 4.754791 2.307939 19 C 4.753437 4.290511 4.621012 5.271957 1.480088 20 O 6.161269 4.512329 4.602610 5.280449 3.473761 21 O 5.278519 5.225391 5.615102 6.166358 2.437327 22 H 4.403637 2.669376 2.259978 3.637706 2.186994 23 H 3.645926 3.351630 3.356754 4.385275 1.061972 16 17 18 19 20 16 C 0.000000 17 O 2.298181 0.000000 18 C 1.480903 1.393643 0.000000 19 C 2.308232 1.393926 2.293148 0.000000 20 O 2.437852 2.269332 1.191648 3.419914 0.000000 21 O 3.474201 2.269490 3.419833 1.191738 4.480915 22 H 1.062477 3.288331 2.220288 3.325456 2.819611 23 H 2.190204 3.288817 3.328129 2.218789 4.467364 21 22 23 21 O 0.000000 22 H 4.464099 0.000000 23 H 2.816908 2.678088 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812366 -0.696220 1.434088 2 1 0 -0.278909 -1.224884 2.199147 3 6 0 -0.817255 0.700902 1.433319 4 1 0 -0.291280 1.233665 2.200775 5 6 0 -1.243410 -1.355778 0.313588 6 1 0 -1.086152 -2.415787 0.239434 7 6 0 -1.243135 1.358405 0.308735 8 1 0 -1.090236 2.419391 0.238292 9 6 0 -2.377284 -0.779661 -0.513774 10 1 0 -2.361323 -1.179458 -1.519125 11 1 0 -3.299649 -1.119955 -0.055231 12 6 0 -2.369855 0.780561 -0.528032 13 1 0 -2.329473 1.161266 -1.539985 14 1 0 -3.297835 1.138483 -0.095168 15 6 0 0.346826 -0.682075 -1.093185 16 6 0 0.346939 0.685211 -1.089595 17 8 0 2.003239 -0.003056 0.347276 18 6 0 1.455267 1.145078 -0.221721 19 6 0 1.450698 -1.148064 -0.224289 20 8 0 1.865652 2.237963 0.017471 21 8 0 1.857591 -2.242942 0.012188 22 1 0 -0.091872 1.339725 -1.802275 23 1 0 -0.103671 -1.338330 -1.796154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2371369 0.8987407 0.6746624 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5185812883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\29.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002279 -0.000528 -0.000615 Ang= 0.28 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609787763 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.43D+01 3.50D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.01D+00 2.36D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 5.64D-02 4.41D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 7.16D-04 3.85D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.72D-06 3.27D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.84D-08 1.90D-05. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-10 1.56D-06. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.30D-13 1.01D-07. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 3.56D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 492 with 72 vectors. Isotropic polarizability for W= 0.000000 94.68 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. Calling FoFJK, ICntrl= 100127 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 -0.000545742 -0.000491370 0.000055655 2 1 -0.000141611 0.000644696 -0.000078831 3 6 0.000317307 -0.000014875 0.000135125 4 1 0.000160886 0.000815713 -0.000094551 5 6 0.001620178 -0.003456943 0.001914239 6 1 -0.000068835 0.000570679 -0.000165741 7 6 -0.001402087 -0.003835658 0.001908299 8 1 0.000106164 0.000737532 -0.000367375 9 6 -0.000471672 0.000377022 -0.000340312 10 1 -0.000154756 0.000047604 0.000106909 11 1 0.000089424 -0.000021583 -0.000309151 12 6 0.000604882 0.000661492 -0.000311692 13 1 0.000064039 -0.000131706 0.000009891 14 1 -0.000046321 -0.000005440 -0.000091952 15 6 0.000934737 -0.003549756 0.002787248 16 6 -0.000767640 -0.001776674 0.001495441 17 8 0.000002861 -0.000176638 0.000040502 18 6 -0.000058741 0.001446700 -0.000607327 19 6 0.000062062 0.001978931 -0.000678320 20 8 -0.000061494 -0.000128050 0.000072581 21 8 0.000092873 -0.000255531 0.000145882 22 1 0.000058741 0.002910436 -0.002387832 23 1 -0.000395254 0.003653419 -0.003238688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003835658 RMS 0.001293008 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002423790 RMS 0.000442329 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07349 0.00145 0.00813 0.01361 0.01392 Eigenvalues --- 0.01586 0.01612 0.01837 0.01993 0.02136 Eigenvalues --- 0.02589 0.02737 0.03044 0.03485 0.03885 Eigenvalues --- 0.04222 0.04681 0.04799 0.05387 0.07213 Eigenvalues --- 0.07452 0.07710 0.08065 0.08667 0.08753 Eigenvalues --- 0.09241 0.09857 0.11280 0.12088 0.12847 Eigenvalues --- 0.13306 0.14299 0.14888 0.15866 0.17956 Eigenvalues --- 0.20463 0.22451 0.23852 0.23897 0.25906 Eigenvalues --- 0.26873 0.27842 0.30063 0.30107 0.34356 Eigenvalues --- 0.36359 0.36785 0.37423 0.37631 0.37740 Eigenvalues --- 0.37998 0.38674 0.39756 0.39803 0.40189 Eigenvalues --- 0.40315 0.42348 0.45759 0.49658 0.52423 Eigenvalues --- 0.53335 1.01425 1.02847 Eigenvectors required to have negative eigenvalues: R11 R8 A44 A45 D51 1 -0.35386 -0.34867 -0.23601 -0.23525 -0.22113 D52 D63 D57 R2 D62 1 0.21977 0.18081 -0.17782 -0.17611 0.17352 RFO step: Lambda0=1.644490377D-05 Lambda=-1.09311203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01264723 RMS(Int)= 0.00042686 Iteration 2 RMS(Cart)= 0.00035956 RMS(Int)= 0.00021941 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00021941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02596 -0.00002 0.00000 0.00017 0.00017 2.02613 R2 2.64020 0.00039 0.00000 -0.00155 -0.00159 2.63861 R3 2.58854 0.00052 0.00000 0.00157 0.00154 2.59008 R4 2.02604 -0.00001 0.00000 0.00011 0.00011 2.02615 R5 2.58994 0.00041 0.00000 0.00032 0.00031 2.59025 R6 2.02989 0.00002 0.00000 -0.00029 -0.00029 2.02960 R7 2.86723 0.00043 0.00000 0.00072 0.00071 2.86794 R8 4.53153 0.00242 0.00000 0.11033 0.11030 4.64183 R9 2.03006 0.00001 0.00000 -0.00041 -0.00041 2.02964 R10 2.86814 0.00037 0.00000 -0.00001 -0.00002 2.86812 R11 4.54404 0.00225 0.00000 0.09608 0.09612 4.64016 R12 2.04477 -0.00013 0.00000 -0.00067 -0.00067 2.04410 R13 2.05000 0.00003 0.00000 0.00032 0.00032 2.05032 R14 2.94855 0.00009 0.00000 -0.00019 -0.00021 2.94834 R15 2.04459 -0.00008 0.00000 -0.00050 -0.00050 2.04409 R16 2.04983 0.00002 0.00000 0.00045 0.00045 2.05028 R17 2.58381 0.00028 0.00000 0.00469 0.00498 2.58879 R18 2.79696 0.00027 0.00000 0.00096 0.00109 2.79805 R19 2.00684 0.00097 0.00000 0.00526 0.00532 2.01216 R20 2.79850 0.00014 0.00000 -0.00029 -0.00028 2.79822 R21 2.00779 0.00067 0.00000 0.00446 0.00447 2.01226 R22 2.63360 0.00023 0.00000 0.00095 0.00074 2.63434 R23 2.63414 0.00018 0.00000 0.00045 0.00029 2.63442 R24 2.25189 0.00005 0.00000 0.00013 0.00013 2.25202 R25 2.25206 0.00007 0.00000 0.00000 0.00000 2.25205 A1 2.08891 -0.00014 0.00000 -0.00314 -0.00314 2.08577 A2 2.09773 -0.00009 0.00000 -0.00245 -0.00245 2.09528 A3 2.07139 0.00017 0.00000 0.00321 0.00314 2.07453 A4 2.08841 -0.00011 0.00000 -0.00265 -0.00267 2.08574 A5 2.07291 0.00013 0.00000 0.00208 0.00204 2.07494 A6 2.09603 -0.00007 0.00000 -0.00128 -0.00127 2.09476 A7 2.07779 0.00028 0.00000 0.00243 0.00232 2.08011 A8 2.09254 -0.00017 0.00000 0.00329 0.00327 2.09580 A9 2.17319 -0.00040 0.00000 -0.01622 -0.01629 2.15690 A10 2.03360 0.00013 0.00000 0.00190 0.00186 2.03546 A11 1.44735 -0.00008 0.00000 0.00125 0.00138 1.44872 A12 1.44313 -0.00003 0.00000 -0.00208 -0.00215 1.44098 A13 2.07532 0.00032 0.00000 0.00451 0.00433 2.07965 A14 2.09487 -0.00014 0.00000 0.00249 0.00247 2.09735 A15 2.17470 -0.00036 0.00000 -0.01835 -0.01838 2.15632 A16 2.03256 0.00009 0.00000 0.00236 0.00229 2.03485 A17 1.45248 -0.00023 0.00000 -0.00462 -0.00454 1.44794 A18 1.43887 0.00000 0.00000 0.00210 0.00202 1.44090 A19 1.93406 -0.00004 0.00000 -0.00238 -0.00234 1.93172 A20 1.86064 0.00006 0.00000 0.00344 0.00344 1.86408 A21 1.96179 0.00016 0.00000 0.00128 0.00122 1.96301 A22 1.86437 -0.00003 0.00000 -0.00100 -0.00101 1.86336 A23 1.94003 -0.00010 0.00000 -0.00138 -0.00142 1.93861 A24 1.89820 -0.00005 0.00000 0.00018 0.00025 1.89845 A25 1.95973 0.00027 0.00000 0.00304 0.00298 1.96270 A26 1.93262 -0.00007 0.00000 -0.00150 -0.00150 1.93112 A27 1.86445 -0.00001 0.00000 0.00065 0.00068 1.86514 A28 1.93968 -0.00012 0.00000 -0.00098 -0.00099 1.93869 A29 1.89888 -0.00007 0.00000 -0.00037 -0.00032 1.89856 A30 1.86404 -0.00001 0.00000 -0.00096 -0.00097 1.86308 A31 1.88939 0.00007 0.00000 -0.00102 -0.00139 1.88801 A32 2.23919 -0.00044 0.00000 -0.02051 -0.02156 2.21763 A33 2.10648 0.00001 0.00000 -0.00187 -0.00334 2.10313 A34 1.88823 -0.00002 0.00000 -0.00030 -0.00024 1.88799 A35 2.23221 -0.00011 0.00000 -0.01425 -0.01497 2.21723 A36 2.10704 -0.00013 0.00000 -0.00319 -0.00393 2.10310 A37 1.93205 0.00013 0.00000 0.00015 0.00003 1.93209 A38 1.85221 -0.00006 0.00000 -0.00013 -0.00005 1.85216 A39 2.29184 0.00001 0.00000 0.00065 0.00061 2.29245 A40 2.13909 0.00005 0.00000 -0.00053 -0.00057 2.13852 A41 1.85223 -0.00017 0.00000 -0.00031 -0.00005 1.85218 A42 2.29212 0.00006 0.00000 0.00044 0.00031 2.29243 A43 2.13881 0.00011 0.00000 -0.00015 -0.00029 2.13853 A44 1.17413 0.00017 0.00000 -0.03530 -0.03546 1.13867 A45 1.18504 0.00008 0.00000 -0.04671 -0.04699 1.13805 D1 -0.00515 0.00001 0.00000 0.00386 0.00387 -0.00127 D2 2.89447 -0.00021 0.00000 -0.00483 -0.00487 2.88960 D3 -2.90822 0.00031 0.00000 0.01527 0.01534 -2.89287 D4 -0.00860 0.00009 0.00000 0.00658 0.00660 -0.00200 D5 0.05754 0.00004 0.00000 0.00303 0.00302 0.06056 D6 2.76772 0.00069 0.00000 0.02314 0.02319 2.79091 D7 -1.72584 0.00021 0.00000 0.01089 0.01082 -1.71503 D8 2.95937 -0.00027 0.00000 -0.00853 -0.00861 2.95076 D9 -0.61363 0.00038 0.00000 0.01158 0.01156 -0.60207 D10 1.17599 -0.00010 0.00000 -0.00067 -0.00081 1.17518 D11 -2.95854 0.00020 0.00000 0.00778 0.00788 -2.95066 D12 0.61776 -0.00052 0.00000 -0.01677 -0.01674 0.60102 D13 -1.16887 -0.00012 0.00000 -0.00820 -0.00806 -1.17693 D14 -0.06000 -0.00003 0.00000 -0.00114 -0.00110 -0.06111 D15 -2.76689 -0.00075 0.00000 -0.02569 -0.02573 -2.79262 D16 1.72967 -0.00035 0.00000 -0.01713 -0.01705 1.71262 D17 2.77386 -0.00047 0.00000 -0.02225 -0.02230 2.75156 D18 -1.48691 -0.00049 0.00000 -0.02272 -0.02275 -1.50967 D19 0.59130 -0.00042 0.00000 -0.01957 -0.01954 0.57175 D20 -0.78857 0.00020 0.00000 -0.00253 -0.00252 -0.79110 D21 1.23384 0.00018 0.00000 -0.00299 -0.00298 1.23086 D22 -2.97114 0.00025 0.00000 0.00016 0.00023 -2.97090 D23 0.57801 0.00007 0.00000 -0.00266 -0.00254 0.57547 D24 2.60043 0.00005 0.00000 -0.00312 -0.00300 2.59743 D25 -1.60455 0.00012 0.00000 0.00003 0.00021 -1.60434 D26 -0.10385 0.00047 0.00000 0.00241 0.00229 -0.10156 D27 -2.20805 0.00028 0.00000 0.00274 0.00261 -2.20544 D28 2.01561 0.00013 0.00000 0.00061 0.00055 2.01615 D29 -0.56763 0.00040 0.00000 0.00743 0.00740 -0.56023 D30 -2.74708 0.00041 0.00000 0.00759 0.00762 -2.73946 D31 1.51266 0.00046 0.00000 0.00914 0.00916 1.52182 D32 2.99839 -0.00035 0.00000 -0.01706 -0.01711 2.98128 D33 0.81894 -0.00035 0.00000 -0.01690 -0.01688 0.80206 D34 -1.20450 -0.00029 0.00000 -0.01535 -0.01535 -1.21985 D35 1.62797 -0.00006 0.00000 -0.01234 -0.01247 1.61550 D36 -0.55148 -0.00005 0.00000 -0.01218 -0.01224 -0.56372 D37 -2.57493 0.00000 0.00000 -0.01063 -0.01070 -2.58563 D38 0.10694 -0.00034 0.00000 0.00101 0.00110 0.10804 D39 2.21221 -0.00021 0.00000 -0.00172 -0.00154 2.21067 D40 -2.01273 -0.00006 0.00000 0.00127 0.00137 -2.01136 D41 -0.01679 0.00002 0.00000 0.00909 0.00912 -0.00767 D42 2.15876 0.00004 0.00000 0.00865 0.00863 2.16739 D43 -2.07680 -0.00008 0.00000 0.00669 0.00668 -2.07013 D44 -2.19608 0.00004 0.00000 0.01233 0.01238 -2.18369 D45 -0.02052 0.00006 0.00000 0.01189 0.01190 -0.00863 D46 2.02709 -0.00007 0.00000 0.00993 0.00994 2.03704 D47 2.03931 0.00016 0.00000 0.01424 0.01428 2.05359 D48 -2.06832 0.00018 0.00000 0.01380 0.01379 -2.05453 D49 -0.02071 0.00005 0.00000 0.01183 0.01184 -0.00887 D50 0.00385 -0.00012 0.00000 -0.00450 -0.00447 -0.00062 D51 2.78919 -0.00094 0.00000 -0.05915 -0.05874 2.73045 D52 -2.80543 0.00105 0.00000 0.07318 0.07261 -2.73282 D53 -0.02010 0.00023 0.00000 0.01853 0.01834 -0.00176 D54 0.07815 0.00029 0.00000 0.00988 0.00988 0.08803 D55 -3.07006 0.00021 0.00000 0.00597 0.00608 -3.06398 D56 2.91742 -0.00088 0.00000 -0.06503 -0.06536 2.85206 D57 -0.23078 -0.00097 0.00000 -0.06893 -0.06917 -0.29995 D58 -1.90452 0.00003 0.00000 -0.04393 -0.04332 -1.94784 D59 1.60563 0.00134 0.00000 0.04271 0.04252 1.64816 D60 -0.08449 -0.00009 0.00000 -0.00247 -0.00253 -0.08703 D61 3.06714 -0.00011 0.00000 -0.00198 -0.00201 3.06513 D62 -2.90018 0.00066 0.00000 0.05027 0.05028 -2.84990 D63 0.25144 0.00064 0.00000 0.05076 0.05081 0.30226 D64 1.91752 -0.00026 0.00000 0.02882 0.02836 1.94588 D65 -1.61976 -0.00115 0.00000 -0.03178 -0.03163 -1.65140 D66 0.13726 0.00030 0.00000 0.00910 0.00916 0.14642 D67 -3.01328 0.00031 0.00000 0.00867 0.00870 -3.00458 D68 -0.13499 -0.00036 0.00000 -0.01174 -0.01180 -0.14679 D69 3.01250 -0.00029 0.00000 -0.00826 -0.00841 3.00408 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.080087 0.001800 NO RMS Displacement 0.012684 0.001200 NO Predicted change in Energy=-5.722218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013145 2.761612 2.431866 2 1 0 2.547672 2.973739 3.336772 3 6 0 0.616903 2.770158 2.439804 4 1 0 0.095357 2.987599 3.351014 5 6 0 2.668020 2.778082 1.227940 6 1 0 3.728105 2.949671 1.210747 7 6 0 -0.051886 2.797125 1.243637 8 1 0 -1.109918 2.981831 1.239762 9 6 0 2.076066 2.058321 0.030112 10 1 0 2.465905 2.467318 -0.892276 11 1 0 2.414810 1.028975 0.083818 12 6 0 0.515968 2.074458 0.035811 13 1 0 0.127968 2.499419 -0.880108 14 1 0 0.156268 1.051945 0.082968 15 6 0 2.002458 4.792391 0.539977 16 6 0 0.632627 4.803553 0.551680 17 8 0 1.342368 5.784768 2.505089 18 6 0 0.186932 5.505901 1.776711 19 6 0 2.480395 5.487918 1.756606 20 8 0 -0.900494 5.807392 2.159852 21 8 0 3.578937 5.772716 2.120377 22 1 0 -0.016704 4.716229 -0.287742 23 1 0 2.636143 4.693162 -0.309949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072181 0.000000 3 C 1.396291 2.138660 0.000000 4 H 2.138648 2.452395 1.072191 0.000000 5 C 1.370609 2.121306 2.382385 3.342145 0.000000 6 H 2.113666 2.431868 3.349982 4.216519 1.074019 7 C 2.382751 3.342172 1.370701 2.121084 2.720019 8 H 3.350094 4.216098 2.113484 2.431071 3.783447 9 C 2.503397 3.463293 2.905595 3.976827 1.517649 10 H 3.367717 4.260046 3.822731 4.888322 2.152380 11 H 2.945622 3.792291 3.437274 4.459892 2.105352 12 C 2.907713 3.979054 2.504669 3.464290 2.558825 13 H 3.819923 4.884877 3.366626 4.259316 3.312610 14 H 3.447938 4.472063 2.952815 3.798762 3.255673 15 C 2.775504 3.380358 3.101376 3.846588 2.230181 16 C 3.100073 3.843482 2.774879 3.379736 2.950031 17 O 3.097544 3.169596 3.101360 3.177228 3.525425 18 C 3.360864 3.797200 2.847606 2.971307 3.727995 19 C 2.847288 2.970278 3.365351 3.805541 2.767292 20 O 4.223750 4.615689 3.406708 3.218978 4.772785 21 O 3.408149 3.221397 4.229780 4.626735 3.254850 22 H 3.916259 4.769633 3.410008 4.030045 3.641627 23 H 3.411240 4.032718 3.916173 4.771497 2.456349 6 7 8 9 10 6 H 0.000000 7 C 3.783211 0.000000 8 H 4.838217 1.074040 0.000000 9 C 2.217574 2.558643 3.530810 0.000000 10 H 2.499704 3.318158 4.194856 1.081690 0.000000 11 H 2.585302 3.249019 4.192083 1.084981 1.739023 12 C 3.530481 1.517745 2.217280 1.560192 2.194980 13 H 4.187528 2.152038 2.501785 2.195030 2.338189 14 H 4.198960 2.106213 2.581833 2.168227 2.879028 15 C 2.612166 2.948993 3.668067 2.782179 2.769855 16 C 3.667865 2.230049 2.613157 3.145131 3.302107 17 O 3.924899 3.530045 3.933347 4.533236 4.879538 18 C 4.403923 2.771042 2.888091 4.301773 4.642219 19 C 2.880528 3.730410 4.408849 3.860881 4.017563 20 O 5.521893 3.259033 2.978963 5.239393 5.639523 21 O 2.969724 4.775531 5.527195 4.519354 4.608750 22 H 4.403384 2.455468 2.556662 3.397822 3.403881 23 H 2.558253 3.637869 4.400367 2.715091 2.307047 11 12 13 14 15 11 H 0.000000 12 C 2.168165 0.000000 13 H 2.884615 1.081686 0.000000 14 H 2.258658 1.084961 1.738820 0.000000 15 C 3.813321 3.138629 3.284520 4.196214 0.000000 16 C 4.200299 2.779872 2.759299 3.810666 1.369926 17 O 5.443367 4.532843 4.871123 5.447303 2.298303 18 C 5.279412 3.861839 4.012618 4.765232 2.309706 19 C 4.762845 4.297885 4.627883 5.280198 1.480665 20 O 6.175308 4.522467 4.608880 5.295703 3.475824 21 O 5.292055 5.234912 5.623751 6.176680 2.438030 22 H 4.432398 2.714291 2.299146 3.687048 2.183560 23 H 3.691925 3.387078 3.380611 4.422965 1.064789 16 17 18 19 20 16 C 0.000000 17 O 2.298330 0.000000 18 C 1.480756 1.394035 0.000000 19 C 2.309642 1.394077 2.293622 0.000000 20 O 2.438108 2.269390 1.191717 3.419807 0.000000 21 O 3.475749 2.269447 3.419795 1.191736 4.479740 22 H 1.064841 3.284624 2.219689 3.318187 2.821779 23 H 2.183727 3.284797 3.318633 2.219582 4.455247 21 22 23 21 O 0.000000 22 H 4.454643 0.000000 23 H 2.821486 2.653040 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815918 -0.694552 1.435405 2 1 0 -0.270921 -1.220186 2.194523 3 6 0 -0.818597 0.701734 1.432853 4 1 0 -0.276576 1.232200 2.190754 5 6 0 -1.251387 -1.359027 0.318531 6 1 0 -1.088858 -2.417953 0.242520 7 6 0 -1.254302 1.360984 0.312866 8 1 0 -1.095210 2.420252 0.234105 9 6 0 -2.377754 -0.781999 -0.519081 10 1 0 -2.345799 -1.176345 -1.525820 11 1 0 -3.306286 -1.127700 -0.076925 12 6 0 -2.375856 0.778170 -0.527368 13 1 0 -2.334253 1.161785 -1.537889 14 1 0 -3.307356 1.130868 -0.097192 15 6 0 0.344324 -0.684574 -1.085936 16 6 0 0.345752 0.685352 -1.085872 17 8 0 2.001993 -0.001451 0.352003 18 6 0 1.456232 1.146006 -0.221425 19 6 0 1.454299 -1.147614 -0.222272 20 8 0 1.870006 2.238645 0.013353 21 8 0 1.866567 -2.241093 0.011340 22 1 0 -0.060050 1.327212 -1.832348 23 1 0 -0.063982 -1.325824 -1.831496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366231 0.8954946 0.6728508 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7963437459 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\29.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000247 0.000446 -0.000428 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610363864 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.44D+01 3.52D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D+00 2.36D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 5.71D-02 4.42D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 7.24D-04 4.00D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.87D-06 3.72D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-08 1.96D-05. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.58D-10 1.62D-06. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.40D-13 1.08D-07. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 3.48D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 494 with 72 vectors. Isotropic polarizability for W= 0.000000 94.92 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. Calling FoFJK, ICntrl= 100127 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 -0.000077581 0.000014425 0.000054995 2 1 -0.000006136 0.000019749 -0.000003598 3 6 0.000063695 0.000025097 0.000056426 4 1 0.000006433 0.000032043 -0.000005495 5 6 0.000092668 -0.000227013 0.000018995 6 1 0.000003397 -0.000008612 0.000006623 7 6 -0.000083284 -0.000213527 0.000024199 8 1 0.000001002 0.000028184 -0.000015742 9 6 -0.000017750 -0.000043052 -0.000017815 10 1 -0.000007354 0.000026065 0.000017809 11 1 -0.000000833 -0.000002660 -0.000036801 12 6 0.000022116 -0.000018642 -0.000009638 13 1 -0.000009693 -0.000028079 -0.000005909 14 1 0.000013763 -0.000005750 0.000019844 15 6 0.000111753 -0.000165829 0.000277181 16 6 -0.000119995 -0.000159968 0.000140838 17 8 0.000000809 0.000022057 -0.000004697 18 6 -0.000023123 0.000109412 -0.000028217 19 6 0.000038443 0.000164421 -0.000029802 20 8 -0.000028184 -0.000017609 0.000008827 21 8 0.000032032 -0.000030368 0.000022994 22 1 0.000026931 0.000225058 -0.000208228 23 1 -0.000039109 0.000254598 -0.000282788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282788 RMS 0.000093666 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000201764 RMS 0.000043453 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07579 0.00140 0.00776 0.01353 0.01363 Eigenvalues --- 0.01562 0.01594 0.01810 0.01998 0.02151 Eigenvalues --- 0.02574 0.02683 0.03053 0.03434 0.03814 Eigenvalues --- 0.04210 0.04652 0.04784 0.05351 0.07199 Eigenvalues --- 0.07409 0.07645 0.08082 0.08713 0.08814 Eigenvalues --- 0.09313 0.09722 0.11249 0.11911 0.12860 Eigenvalues --- 0.13294 0.14304 0.14869 0.15850 0.18119 Eigenvalues --- 0.20555 0.22426 0.23834 0.23887 0.25873 Eigenvalues --- 0.26801 0.27785 0.30024 0.30039 0.34206 Eigenvalues --- 0.36340 0.36771 0.37259 0.37620 0.37713 Eigenvalues --- 0.38039 0.38534 0.39805 0.39848 0.40168 Eigenvalues --- 0.40267 0.41743 0.45820 0.49623 0.52091 Eigenvalues --- 0.53144 1.01408 1.02834 Eigenvectors required to have negative eigenvalues: R11 R8 A44 A45 D51 1 -0.36301 -0.36233 -0.23097 -0.23065 -0.21675 D52 D63 D57 R2 R17 1 0.21582 0.18116 -0.18091 -0.17575 0.17417 RFO step: Lambda0=6.975179779D-08 Lambda=-8.75938590D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00368849 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 R2 2.63861 0.00001 0.00000 -0.00018 -0.00018 2.63842 R3 2.59008 0.00009 0.00000 0.00026 0.00026 2.59034 R4 2.02615 0.00000 0.00000 -0.00001 -0.00001 2.02614 R5 2.59025 0.00008 0.00000 0.00009 0.00009 2.59034 R6 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R7 2.86794 0.00004 0.00000 0.00009 0.00009 2.86803 R8 4.64183 0.00020 0.00000 0.00809 0.00809 4.64992 R9 2.02964 0.00000 0.00000 -0.00003 -0.00003 2.02961 R10 2.86812 0.00004 0.00000 -0.00009 -0.00009 2.86803 R11 4.64016 0.00018 0.00000 0.00969 0.00969 4.64985 R12 2.04410 -0.00001 0.00000 -0.00003 -0.00003 2.04407 R13 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R14 2.94834 0.00000 0.00000 -0.00002 -0.00002 2.94831 R15 2.04409 0.00000 0.00000 -0.00002 -0.00002 2.04407 R16 2.05028 0.00000 0.00000 0.00003 0.00003 2.05031 R17 2.58879 0.00006 0.00000 0.00047 0.00047 2.58925 R18 2.79805 0.00006 0.00000 0.00020 0.00020 2.79825 R19 2.01216 0.00014 0.00000 0.00055 0.00055 2.01271 R20 2.79822 0.00003 0.00000 0.00003 0.00003 2.79826 R21 2.01226 0.00009 0.00000 0.00045 0.00045 2.01271 R22 2.63434 0.00006 0.00000 0.00015 0.00015 2.63450 R23 2.63442 0.00005 0.00000 0.00008 0.00008 2.63450 R24 2.25202 0.00002 0.00000 0.00003 0.00003 2.25205 R25 2.25205 0.00003 0.00000 0.00000 0.00000 2.25205 A1 2.08577 0.00000 0.00000 -0.00008 -0.00008 2.08570 A2 2.09528 -0.00001 0.00000 -0.00038 -0.00037 2.09491 A3 2.07453 0.00001 0.00000 0.00036 0.00036 2.07489 A4 2.08574 0.00000 0.00000 -0.00004 -0.00004 2.08570 A5 2.07494 0.00001 0.00000 -0.00005 -0.00005 2.07489 A6 2.09476 -0.00001 0.00000 0.00014 0.00014 2.09490 A7 2.08011 0.00003 0.00000 -0.00016 -0.00016 2.07995 A8 2.09580 -0.00002 0.00000 0.00099 0.00099 2.09679 A9 2.15690 -0.00008 0.00000 -0.00215 -0.00215 2.15475 A10 2.03546 0.00000 0.00000 -0.00027 -0.00027 2.03519 A11 1.44872 0.00000 0.00000 0.00013 0.00013 1.44885 A12 1.44098 0.00007 0.00000 0.00056 0.00056 1.44153 A13 2.07965 0.00003 0.00000 0.00030 0.00030 2.07995 A14 2.09735 -0.00003 0.00000 -0.00054 -0.00054 2.09681 A15 2.15632 -0.00006 0.00000 -0.00157 -0.00157 2.15474 A16 2.03485 0.00000 0.00000 0.00033 0.00033 2.03519 A17 1.44794 -0.00002 0.00000 0.00089 0.00089 1.44883 A18 1.44090 0.00006 0.00000 0.00064 0.00064 1.44154 A19 1.93172 -0.00001 0.00000 -0.00049 -0.00049 1.93123 A20 1.86408 0.00001 0.00000 0.00061 0.00061 1.86469 A21 1.96301 0.00001 0.00000 0.00000 -0.00001 1.96300 A22 1.86336 0.00000 0.00000 -0.00013 -0.00013 1.86323 A23 1.93861 -0.00001 0.00000 0.00003 0.00003 1.93864 A24 1.89845 -0.00001 0.00000 0.00002 0.00002 1.89847 A25 1.96270 0.00003 0.00000 0.00030 0.00029 1.96300 A26 1.93112 -0.00001 0.00000 0.00009 0.00009 1.93122 A27 1.86514 0.00000 0.00000 -0.00044 -0.00044 1.86470 A28 1.93869 -0.00001 0.00000 -0.00004 -0.00004 1.93865 A29 1.89856 -0.00001 0.00000 -0.00009 -0.00008 1.89847 A30 1.86308 0.00000 0.00000 0.00015 0.00015 1.86323 A31 1.88801 0.00003 0.00000 -0.00003 -0.00003 1.88798 A32 2.21763 -0.00007 0.00000 -0.00208 -0.00208 2.21555 A33 2.10313 0.00001 0.00000 -0.00006 -0.00007 2.10306 A34 1.88799 -0.00001 0.00000 -0.00002 -0.00002 1.88797 A35 2.21723 -0.00001 0.00000 -0.00168 -0.00169 2.21555 A36 2.10310 -0.00001 0.00000 -0.00004 -0.00004 2.10306 A37 1.93209 0.00003 0.00000 0.00016 0.00015 1.93224 A38 1.85216 -0.00001 0.00000 -0.00004 -0.00004 1.85212 A39 2.29245 -0.00001 0.00000 0.00006 0.00006 2.29251 A40 2.13852 0.00002 0.00000 -0.00002 -0.00002 2.13850 A41 1.85218 -0.00004 0.00000 -0.00006 -0.00006 1.85212 A42 2.29243 0.00001 0.00000 0.00008 0.00008 2.29252 A43 2.13853 0.00003 0.00000 -0.00003 -0.00003 2.13850 A44 1.13867 0.00003 0.00000 -0.00347 -0.00348 1.13519 A45 1.13805 0.00004 0.00000 -0.00287 -0.00287 1.13517 D1 -0.00127 0.00000 0.00000 0.00126 0.00126 -0.00002 D2 2.88960 0.00001 0.00000 0.00149 0.00149 2.89109 D3 -2.89287 0.00000 0.00000 0.00174 0.00174 -2.89113 D4 -0.00200 0.00001 0.00000 0.00197 0.00197 -0.00002 D5 0.06056 0.00000 0.00000 0.00045 0.00045 0.06101 D6 2.79091 0.00001 0.00000 0.00191 0.00191 2.79283 D7 -1.71503 0.00004 0.00000 0.00192 0.00191 -1.71311 D8 2.95076 0.00000 0.00000 0.00001 0.00001 2.95078 D9 -0.60207 0.00001 0.00000 0.00147 0.00147 -0.60059 D10 1.17518 0.00004 0.00000 0.00148 0.00148 1.17665 D11 -2.95066 -0.00001 0.00000 -0.00012 -0.00012 -2.95078 D12 0.60102 -0.00002 0.00000 -0.00044 -0.00044 0.60057 D13 -1.17693 -0.00005 0.00000 0.00024 0.00024 -1.17669 D14 -0.06111 0.00000 0.00000 0.00009 0.00009 -0.06102 D15 -2.79262 -0.00001 0.00000 -0.00023 -0.00023 -2.79285 D16 1.71262 -0.00004 0.00000 0.00045 0.00045 1.71307 D17 2.75156 -0.00003 0.00000 -0.00693 -0.00693 2.74463 D18 -1.50967 -0.00003 0.00000 -0.00700 -0.00700 -1.51667 D19 0.57175 -0.00002 0.00000 -0.00659 -0.00659 0.56517 D20 -0.79110 -0.00001 0.00000 -0.00550 -0.00550 -0.79659 D21 1.23086 -0.00001 0.00000 -0.00556 -0.00556 1.22530 D22 -2.97090 -0.00001 0.00000 -0.00515 -0.00515 -2.97606 D23 0.57547 0.00003 0.00000 -0.00498 -0.00498 0.57049 D24 2.59743 0.00003 0.00000 -0.00505 -0.00505 2.59238 D25 -1.60434 0.00003 0.00000 -0.00464 -0.00464 -1.60897 D26 -0.10156 0.00004 0.00000 -0.00297 -0.00297 -0.10452 D27 -2.20544 0.00002 0.00000 -0.00233 -0.00233 -2.20777 D28 2.01615 0.00004 0.00000 -0.00191 -0.00191 2.01424 D29 -0.56023 0.00001 0.00000 -0.00477 -0.00477 -0.56501 D30 -2.73946 0.00001 0.00000 -0.00501 -0.00501 -2.74447 D31 1.52182 0.00001 0.00000 -0.00499 -0.00499 1.51683 D32 2.98128 -0.00001 0.00000 -0.00508 -0.00508 2.97620 D33 0.80206 -0.00001 0.00000 -0.00532 -0.00532 0.79674 D34 -1.21985 -0.00001 0.00000 -0.00530 -0.00530 -1.22515 D35 1.61550 -0.00003 0.00000 -0.00637 -0.00637 1.60913 D36 -0.56372 -0.00003 0.00000 -0.00660 -0.00660 -0.57032 D37 -2.58563 -0.00003 0.00000 -0.00658 -0.00658 -2.59221 D38 0.10804 -0.00005 0.00000 -0.00342 -0.00342 0.10462 D39 2.21067 -0.00003 0.00000 -0.00283 -0.00283 2.20784 D40 -2.01136 -0.00004 0.00000 -0.00282 -0.00281 -2.01417 D41 -0.00767 0.00001 0.00000 0.00757 0.00757 -0.00010 D42 2.16739 0.00001 0.00000 0.00788 0.00788 2.17527 D43 -2.07013 0.00000 0.00000 0.00799 0.00799 -2.06214 D44 -2.18369 0.00002 0.00000 0.00820 0.00820 -2.17549 D45 -0.00863 0.00002 0.00000 0.00851 0.00851 -0.00011 D46 2.03704 0.00001 0.00000 0.00862 0.00862 2.04566 D47 2.05359 0.00003 0.00000 0.00833 0.00833 2.06192 D48 -2.05453 0.00002 0.00000 0.00864 0.00864 -2.04589 D49 -0.00887 0.00001 0.00000 0.00875 0.00875 -0.00012 D50 -0.00062 -0.00001 0.00000 0.00061 0.00061 -0.00001 D51 2.73045 -0.00006 0.00000 -0.00385 -0.00384 2.72660 D52 -2.73282 0.00006 0.00000 0.00619 0.00618 -2.72663 D53 -0.00176 0.00000 0.00000 0.00173 0.00173 -0.00002 D54 0.08803 0.00001 0.00000 -0.00054 -0.00054 0.08750 D55 -3.06398 0.00000 0.00000 -0.00081 -0.00081 -3.06479 D56 2.85206 -0.00007 0.00000 -0.00625 -0.00625 2.84582 D57 -0.29995 -0.00008 0.00000 -0.00652 -0.00652 -0.30647 D58 -1.94784 0.00007 0.00000 -0.00156 -0.00155 -1.94940 D59 1.64816 0.00014 0.00000 0.00471 0.00471 1.65287 D60 -0.08703 0.00000 0.00000 -0.00046 -0.00046 -0.08748 D61 3.06513 0.00000 0.00000 -0.00033 -0.00033 3.06481 D62 -2.84990 0.00005 0.00000 0.00411 0.00411 -2.84579 D63 0.30226 0.00005 0.00000 0.00424 0.00424 0.30650 D64 1.94588 -0.00005 0.00000 0.00350 0.00349 1.94937 D65 -1.65140 -0.00011 0.00000 -0.00151 -0.00151 -1.65291 D66 0.14642 0.00001 0.00000 0.00013 0.00013 0.14656 D67 -3.00458 0.00001 0.00000 0.00001 0.00001 -3.00456 D68 -0.14679 -0.00001 0.00000 0.00023 0.00023 -0.14656 D69 3.00408 -0.00001 0.00000 0.00047 0.00047 3.00456 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.014596 0.001800 NO RMS Displacement 0.003690 0.001200 NO Predicted change in Energy=-4.352191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013664 2.760372 2.431353 2 1 0 2.549114 2.971982 3.335842 3 6 0 0.617541 2.771339 2.440250 4 1 0 0.097052 2.991230 3.351473 5 6 0 2.668232 2.775749 1.227089 6 1 0 3.728615 2.945494 1.209725 7 6 0 -0.052007 2.797148 1.244428 8 1 0 -1.109729 2.983531 1.240576 9 6 0 2.074823 2.059084 0.028064 10 1 0 2.461250 2.473092 -0.893506 11 1 0 2.416202 1.030334 0.076175 12 6 0 0.514724 2.071428 0.037964 13 1 0 0.123230 2.491695 -0.878621 14 1 0 0.157747 1.048197 0.090386 15 6 0 2.004577 4.792549 0.541970 16 6 0 0.634474 4.803340 0.550761 17 8 0 1.339875 5.785369 2.505381 18 6 0 0.186005 5.506306 1.774445 19 6 0 2.479730 5.488248 1.759720 20 8 0 -0.902269 5.808024 2.155042 21 8 0 3.577416 5.772759 2.126283 22 1 0 -0.011741 4.718954 -0.291665 23 1 0 2.638521 4.698060 -0.308666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072188 0.000000 3 C 1.396194 2.138532 0.000000 4 H 2.138532 2.452188 1.072188 0.000000 5 C 1.370747 2.121210 2.382669 3.342215 0.000000 6 H 2.113695 2.431522 3.350120 4.216329 1.074024 7 C 2.382675 3.342217 1.370749 2.121208 2.720379 8 H 3.350124 4.216326 2.113695 2.431515 3.783694 9 C 2.504264 3.464062 2.906823 3.978130 1.517697 10 H 3.367128 4.259577 3.821275 4.886486 2.152061 11 H 2.949903 3.796457 3.443128 4.466671 2.105849 12 C 2.906850 3.978158 2.504282 3.464076 2.558845 13 H 3.821237 4.886439 3.367113 4.259567 3.315379 14 H 3.443268 4.466830 2.949999 3.796544 3.252547 15 C 2.774814 3.378862 3.100424 3.844048 2.230988 16 C 3.100405 3.844008 2.774795 3.378839 2.950375 17 O 3.100013 3.172865 3.100062 3.172963 3.529358 18 C 3.363335 3.800664 2.847730 2.969939 3.730548 19 C 2.847739 2.969944 3.363400 3.800780 2.770717 20 O 4.226961 4.620549 3.407730 3.219381 4.775381 21 O 3.407765 3.219439 4.227050 4.620706 3.258409 22 H 3.918307 4.771655 3.413584 4.033524 3.642102 23 H 3.413617 4.033581 3.918310 4.771682 2.460631 6 7 8 9 10 6 H 0.000000 7 C 3.783691 0.000000 8 H 4.838592 1.074025 0.000000 9 C 2.217448 2.558845 3.530745 0.000000 10 H 2.500592 3.315454 4.191270 1.081674 0.000000 11 H 2.583641 3.252462 4.195593 1.084980 1.738925 12 C 3.530739 1.517699 2.217444 1.560180 2.194979 13 H 4.191172 2.152056 2.500618 2.194982 2.338141 14 H 4.195683 2.105859 2.583593 2.168169 2.881751 15 C 2.613391 2.950358 3.668719 2.782241 2.765687 16 C 3.668724 2.230972 2.613388 3.143049 3.294400 17 O 3.930610 3.529419 3.930723 4.534583 4.876586 18 C 4.407579 2.770759 2.885885 4.301258 4.636280 19 C 2.885793 3.730581 4.407645 3.862867 4.016356 20 O 5.525648 3.258456 2.976079 5.238479 5.632821 21 O 2.975965 4.775420 5.525721 4.522354 4.610071 22 H 4.403361 2.460597 2.562232 3.395715 3.394377 23 H 2.562284 3.642047 4.403310 2.719437 2.307368 11 12 13 14 15 11 H 0.000000 12 C 2.168169 0.000000 13 H 2.881828 1.081675 0.000000 14 H 2.258570 1.084980 1.738923 0.000000 15 C 3.813222 3.142958 3.294157 4.199391 0.000000 16 C 4.199448 2.782202 2.765539 3.813176 1.370174 17 O 5.447007 4.534576 4.876472 5.447056 2.298369 18 C 5.281309 3.862876 4.016289 4.765668 2.309902 19 C 4.765643 4.301204 4.636082 5.281319 1.480770 20 O 6.177399 4.522393 4.610075 5.295507 3.476053 21 O 5.295466 5.238417 5.632604 6.177418 2.438171 22 H 4.431268 2.719414 2.307253 3.694475 2.183094 23 H 3.694556 3.395566 3.394051 4.431138 1.065080 16 17 18 19 20 16 C 0.000000 17 O 2.298371 0.000000 18 C 1.480773 1.394116 0.000000 19 C 2.309903 1.394117 2.293843 0.000000 20 O 2.438173 2.269462 1.191733 3.420008 0.000000 21 O 3.476054 2.269463 3.420008 1.191734 4.479916 22 H 1.065080 3.284443 2.219873 3.317743 2.822319 23 H 2.183095 3.284445 3.317747 2.219872 4.454108 21 22 23 21 O 0.000000 22 H 4.454101 0.000000 23 H 2.822318 2.650399 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817336 -0.698043 1.433851 2 1 0 -0.273031 -1.226004 2.191860 3 6 0 -0.817369 0.698151 1.433809 4 1 0 -0.273102 1.226184 2.191794 5 6 0 -1.253893 -1.360175 0.315842 6 1 0 -1.093157 -2.419281 0.238456 7 6 0 -1.253930 1.360203 0.315751 8 1 0 -1.093240 2.419312 0.238315 9 6 0 -2.377793 -0.780120 -0.523079 10 1 0 -2.340871 -1.169177 -1.531688 11 1 0 -3.307911 -1.129265 -0.087007 12 6 0 -2.377765 0.780060 -0.523199 13 1 0 -2.340713 1.168963 -1.531863 14 1 0 -3.307922 1.129305 -0.087291 15 6 0 0.345331 -0.685083 -1.085599 16 6 0 0.345347 0.685091 -1.085597 17 8 0 2.002646 -0.000020 0.351933 18 6 0 1.455817 1.146910 -0.221729 19 6 0 1.455794 -1.146933 -0.221743 20 8 0 1.868843 2.239941 0.012624 21 8 0 1.868802 -2.239975 0.012593 22 1 0 -0.058779 1.325209 -1.834814 23 1 0 -0.058827 -1.325190 -1.834808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366192 0.8949766 0.6725106 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6814595724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\29.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000507 0.000032 -0.000122 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610368229 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.44D+01 3.52D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D+00 2.36D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 5.72D-02 4.42D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 7.25D-04 4.01D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.88D-06 3.75D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.93D-08 1.96D-05. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.59D-10 1.63D-06. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.41D-13 1.08D-07. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 3.48D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 494 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 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. Calling FoFJK, ICntrl= 100127 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 -0.000001721 0.000000389 0.000000929 2 1 -0.000000058 0.000000003 -0.000000090 3 6 0.000000719 -0.000000052 0.000000443 4 1 0.000000024 -0.000000030 -0.000000060 5 6 0.000002591 -0.000000612 -0.000000962 6 1 0.000000000 -0.000000314 0.000000120 7 6 -0.000000954 -0.000000265 -0.000000392 8 1 0.000000052 -0.000000028 0.000000191 9 6 -0.000002139 -0.000000782 -0.000000753 10 1 -0.000000397 0.000000481 0.000000092 11 1 -0.000000697 -0.000000231 -0.000000079 12 6 0.000001451 -0.000001416 -0.000000481 13 1 0.000000468 -0.000000380 -0.000000154 14 1 0.000000715 -0.000000410 0.000000386 15 6 0.000001304 -0.000000067 0.000001321 16 6 -0.000001250 0.000000928 0.000001302 17 8 0.000000016 0.000000298 0.000000140 18 6 -0.000000010 0.000000679 -0.000000382 19 6 -0.000000022 0.000000887 0.000000071 20 8 -0.000000168 -0.000000059 0.000000103 21 8 0.000000159 -0.000000071 0.000000214 22 1 0.000000071 0.000000601 -0.000000886 23 1 -0.000000153 0.000000451 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002591 RMS 0.000000742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002113 RMS 0.000000586 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07605 0.00138 0.00770 0.01349 0.01360 Eigenvalues --- 0.01560 0.01593 0.01807 0.01998 0.02152 Eigenvalues --- 0.02572 0.02677 0.03053 0.03427 0.03806 Eigenvalues --- 0.04208 0.04648 0.04783 0.05348 0.07194 Eigenvalues --- 0.07404 0.07635 0.08083 0.08715 0.08815 Eigenvalues --- 0.09315 0.09712 0.11245 0.11894 0.12860 Eigenvalues --- 0.13283 0.14305 0.14860 0.15845 0.18109 Eigenvalues --- 0.20562 0.22421 0.23827 0.23880 0.25872 Eigenvalues --- 0.26791 0.27780 0.30018 0.30032 0.34186 Eigenvalues --- 0.36339 0.36770 0.37240 0.37609 0.37713 Eigenvalues --- 0.38041 0.38517 0.39806 0.39849 0.40167 Eigenvalues --- 0.40263 0.41675 0.45813 0.49606 0.52056 Eigenvalues --- 0.53113 1.01401 1.02827 Eigenvectors required to have negative eigenvalues: R11 R8 A44 A45 D51 1 -0.36343 -0.36343 -0.23075 -0.23074 -0.21583 D52 D63 D57 R2 R17 1 0.21581 0.18110 -0.18110 -0.17575 0.17448 RFO step: Lambda0=1.825963686D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R2 2.63842 0.00000 0.00000 0.00000 0.00000 2.63842 R3 2.59034 0.00000 0.00000 0.00001 0.00001 2.59034 R4 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R5 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R6 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R7 2.86803 0.00000 0.00000 0.00000 0.00000 2.86804 R8 4.64992 0.00000 0.00000 -0.00001 -0.00001 4.64991 R9 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R10 2.86803 0.00000 0.00000 0.00000 0.00000 2.86804 R11 4.64985 0.00000 0.00000 0.00006 0.00006 4.64991 R12 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R13 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R14 2.94831 0.00000 0.00000 -0.00001 -0.00001 2.94830 R15 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R16 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R17 2.58925 0.00000 0.00000 0.00000 0.00000 2.58926 R18 2.79825 0.00000 0.00000 0.00000 0.00000 2.79825 R19 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R20 2.79826 0.00000 0.00000 0.00000 0.00000 2.79825 R21 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R22 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R23 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R25 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 A1 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A2 2.09491 0.00000 0.00000 0.00000 0.00000 2.09490 A3 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A4 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A5 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.07995 0.00000 0.00000 0.00000 0.00000 2.07995 A8 2.09679 0.00000 0.00000 0.00001 0.00001 2.09679 A9 2.15475 0.00000 0.00000 -0.00001 -0.00001 2.15474 A10 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A11 1.44885 0.00000 0.00000 0.00000 0.00000 1.44885 A12 1.44153 0.00000 0.00000 0.00001 0.00001 1.44155 A13 2.07995 0.00000 0.00000 0.00000 0.00000 2.07995 A14 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09679 A15 2.15474 0.00000 0.00000 -0.00001 -0.00001 2.15474 A16 2.03519 0.00000 0.00000 0.00001 0.00001 2.03519 A17 1.44883 0.00000 0.00000 0.00002 0.00002 1.44885 A18 1.44154 0.00000 0.00000 0.00001 0.00001 1.44155 A19 1.93123 0.00000 0.00000 0.00000 0.00000 1.93122 A20 1.86469 0.00000 0.00000 0.00001 0.00001 1.86469 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 1.86323 0.00000 0.00000 0.00000 0.00000 1.86323 A23 1.93864 0.00000 0.00000 0.00000 0.00000 1.93864 A24 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A25 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A26 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A27 1.86470 0.00000 0.00000 -0.00001 -0.00001 1.86469 A28 1.93865 0.00000 0.00000 0.00000 0.00000 1.93864 A29 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A30 1.86323 0.00000 0.00000 0.00001 0.00001 1.86323 A31 1.88798 0.00000 0.00000 0.00000 0.00000 1.88798 A32 2.21555 0.00000 0.00000 -0.00001 -0.00001 2.21554 A33 2.10306 0.00000 0.00000 0.00000 0.00000 2.10306 A34 1.88797 0.00000 0.00000 0.00000 0.00000 1.88798 A35 2.21555 0.00000 0.00000 -0.00001 -0.00001 2.21554 A36 2.10306 0.00000 0.00000 0.00000 0.00000 2.10306 A37 1.93224 0.00000 0.00000 0.00000 0.00000 1.93225 A38 1.85212 0.00000 0.00000 0.00000 0.00000 1.85212 A39 2.29251 0.00000 0.00000 0.00000 0.00000 2.29252 A40 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A41 1.85212 0.00000 0.00000 0.00000 0.00000 1.85212 A42 2.29252 0.00000 0.00000 0.00000 0.00000 2.29252 A43 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A44 1.13519 0.00000 0.00000 -0.00001 -0.00001 1.13517 A45 1.13517 0.00000 0.00000 0.00000 0.00000 1.13517 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 2.89109 0.00000 0.00000 0.00002 0.00002 2.89112 D3 -2.89113 0.00000 0.00000 0.00002 0.00002 -2.89112 D4 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.06101 0.00000 0.00000 0.00001 0.00001 0.06102 D6 2.79283 0.00000 0.00000 0.00001 0.00001 2.79284 D7 -1.71311 0.00000 0.00000 0.00002 0.00002 -1.71309 D8 2.95078 0.00000 0.00000 0.00001 0.00001 2.95078 D9 -0.60059 0.00000 0.00000 0.00001 0.00001 -0.60058 D10 1.17665 0.00000 0.00000 0.00002 0.00002 1.17668 D11 -2.95078 0.00000 0.00000 0.00000 0.00000 -2.95078 D12 0.60057 0.00000 0.00000 0.00001 0.00001 0.60058 D13 -1.17669 0.00000 0.00000 0.00001 0.00001 -1.17668 D14 -0.06102 0.00000 0.00000 0.00000 0.00000 -0.06102 D15 -2.79285 0.00000 0.00000 0.00002 0.00002 -2.79284 D16 1.71307 0.00000 0.00000 0.00002 0.00002 1.71309 D17 2.74463 0.00000 0.00000 -0.00008 -0.00008 2.74455 D18 -1.51667 0.00000 0.00000 -0.00008 -0.00008 -1.51675 D19 0.56517 0.00000 0.00000 -0.00008 -0.00008 0.56509 D20 -0.79659 0.00000 0.00000 -0.00008 -0.00008 -0.79667 D21 1.22530 0.00000 0.00000 -0.00008 -0.00008 1.22522 D22 -2.97606 0.00000 0.00000 -0.00008 -0.00008 -2.97613 D23 0.57049 0.00000 0.00000 -0.00008 -0.00008 0.57041 D24 2.59238 0.00000 0.00000 -0.00007 -0.00007 2.59231 D25 -1.60897 0.00000 0.00000 -0.00007 -0.00007 -1.60905 D26 -0.10452 0.00000 0.00000 -0.00005 -0.00005 -0.10457 D27 -2.20777 0.00000 0.00000 -0.00004 -0.00004 -2.20780 D28 2.01424 0.00000 0.00000 -0.00003 -0.00003 2.01421 D29 -0.56501 0.00000 0.00000 -0.00008 -0.00008 -0.56509 D30 -2.74447 0.00000 0.00000 -0.00008 -0.00008 -2.74455 D31 1.51683 0.00000 0.00000 -0.00009 -0.00009 1.51675 D32 2.97620 0.00000 0.00000 -0.00006 -0.00006 2.97613 D33 0.79674 0.00000 0.00000 -0.00007 -0.00007 0.79667 D34 -1.22515 0.00000 0.00000 -0.00007 -0.00007 -1.22522 D35 1.60913 0.00000 0.00000 -0.00009 -0.00009 1.60905 D36 -0.57032 0.00000 0.00000 -0.00009 -0.00009 -0.57041 D37 -2.59221 0.00000 0.00000 -0.00009 -0.00009 -2.59231 D38 0.10462 0.00000 0.00000 -0.00005 -0.00005 0.10457 D39 2.20784 0.00000 0.00000 -0.00004 -0.00004 2.20780 D40 -2.01417 0.00000 0.00000 -0.00004 -0.00004 -2.01421 D41 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D42 2.17527 0.00000 0.00000 0.00011 0.00011 2.17538 D43 -2.06214 0.00000 0.00000 0.00011 0.00011 -2.06203 D44 -2.17549 0.00000 0.00000 0.00011 0.00011 -2.17538 D45 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D46 2.04566 0.00000 0.00000 0.00012 0.00012 2.04578 D47 2.06192 0.00000 0.00000 0.00011 0.00011 2.06203 D48 -2.04589 0.00000 0.00000 0.00012 0.00012 -2.04578 D49 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D50 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D51 2.72660 0.00000 0.00000 0.00000 0.00000 2.72660 D52 -2.72663 0.00000 0.00000 0.00003 0.00003 -2.72660 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 0.08750 0.00000 0.00000 -0.00001 -0.00001 0.08749 D55 -3.06479 0.00000 0.00000 -0.00001 -0.00001 -3.06480 D56 2.84582 0.00000 0.00000 -0.00004 -0.00004 2.84578 D57 -0.30647 0.00000 0.00000 -0.00004 -0.00004 -0.30651 D58 -1.94940 0.00000 0.00000 0.00001 0.00001 -1.94939 D59 1.65287 0.00000 0.00000 0.00004 0.00004 1.65290 D60 -0.08748 0.00000 0.00000 0.00000 0.00000 -0.08749 D61 3.06481 0.00000 0.00000 0.00000 0.00000 3.06480 D62 -2.84579 0.00000 0.00000 0.00001 0.00001 -2.84578 D63 0.30650 0.00000 0.00000 0.00001 0.00001 0.30651 D64 1.94937 0.00000 0.00000 0.00002 0.00002 1.94939 D65 -1.65291 0.00000 0.00000 0.00000 0.00000 -1.65290 D66 0.14656 0.00000 0.00000 0.00000 0.00000 0.14656 D67 -3.00456 0.00000 0.00000 0.00000 0.00000 -3.00456 D68 -0.14656 0.00000 0.00000 0.00001 0.00001 -0.14656 D69 3.00456 0.00000 0.00000 0.00001 0.00001 3.00456 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000206 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.995977D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3707 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0722 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3707 -DE/DX = 0.0 ! ! R6 R(5,6) 1.074 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5177 -DE/DX = 0.0 ! ! R8 R(5,23) 2.4606 -DE/DX = 0.0 ! ! R9 R(7,8) 1.074 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5177 -DE/DX = 0.0 ! ! R11 R(7,22) 2.4606 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R13 R(9,11) 1.085 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5602 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0817 -DE/DX = 0.0 ! ! R16 R(12,14) 1.085 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3702 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4808 -DE/DX = 0.0 ! ! R19 R(15,23) 1.0651 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4808 -DE/DX = 0.0 ! ! R21 R(16,22) 1.0651 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3941 -DE/DX = 0.0 ! ! R23 R(17,19) 1.3941 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1917 -DE/DX = 0.0 ! ! R25 R(19,21) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.5016 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0293 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.8824 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.5016 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.8827 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.0289 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.1724 -DE/DX = 0.0 ! ! A8 A(1,5,9) 120.137 -DE/DX = 0.0 ! ! A9 A(1,5,23) 123.458 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.608 -DE/DX = 0.0 ! ! A11 A(6,5,23) 83.0133 -DE/DX = 0.0 ! ! A12 A(9,5,23) 82.5938 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.1722 -DE/DX = 0.0 ! ! A14 A(3,7,12) 120.1381 -DE/DX = 0.0 ! ! A15 A(3,7,22) 123.4578 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.6075 -DE/DX = 0.0 ! ! A17 A(8,7,22) 83.012 -DE/DX = 0.0 ! ! A18 A(12,7,22) 82.594 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.6511 -DE/DX = 0.0 ! ! A20 A(5,9,11) 106.8387 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.4715 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7553 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.0761 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.7745 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.4714 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.6506 -DE/DX = 0.0 ! ! A27 A(7,12,14) 106.8394 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.0763 -DE/DX = 0.0 ! ! A29 A(9,12,14) 108.7745 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.7551 -DE/DX = 0.0 ! ! A31 A(16,15,19) 108.1731 -DE/DX = 0.0 ! ! A32 A(16,15,23) 126.9416 -DE/DX = 0.0 ! ! A33 A(19,15,23) 120.4966 -DE/DX = 0.0 ! ! A34 A(15,16,18) 108.173 -DE/DX = 0.0 ! ! A35 A(15,16,22) 126.9415 -DE/DX = 0.0 ! ! A36 A(18,16,22) 120.4965 -DE/DX = 0.0 ! ! A37 A(18,17,19) 110.7094 -DE/DX = 0.0 ! ! A38 A(16,18,17) 106.1188 -DE/DX = 0.0 ! ! A39 A(16,18,20) 131.3514 -DE/DX = 0.0 ! ! A40 A(17,18,20) 122.527 -DE/DX = 0.0 ! ! A41 A(15,19,17) 106.1188 -DE/DX = 0.0 ! ! A42 A(15,19,21) 131.3515 -DE/DX = 0.0 ! ! A43 A(17,19,21) 122.5269 -DE/DX = 0.0 ! ! A44 A(7,22,16) 65.0415 -DE/DX = 0.0 ! ! A45 A(5,23,15) 65.0407 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0009 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 165.6475 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -165.6498 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 3.4956 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 160.0171 -DE/DX = 0.0 ! ! D7 D(2,1,5,23) -98.1542 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.067 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) -34.4114 -DE/DX = 0.0 ! ! D10 D(3,1,5,23) 67.4173 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) -169.0671 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) 34.4104 -DE/DX = 0.0 ! ! D13 D(1,3,7,22) -67.4194 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -3.4962 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) -160.0187 -DE/DX = 0.0 ! ! D16 D(4,3,7,22) 98.1516 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 157.2556 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -86.8986 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) 32.3816 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -45.6414 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 70.2044 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) -170.5154 -DE/DX = 0.0 ! ! D23 D(23,5,9,10) 32.6866 -DE/DX = 0.0 ! ! D24 D(23,5,9,11) 148.5324 -DE/DX = 0.0 ! ! D25 D(23,5,9,12) -92.1874 -DE/DX = 0.0 ! ! D26 D(1,5,23,15) -5.9887 -DE/DX = 0.0 ! ! D27 D(6,5,23,15) -126.4956 -DE/DX = 0.0 ! ! D28 D(9,5,23,15) 115.4077 -DE/DX = 0.0 ! ! D29 D(3,7,12,9) -32.3725 -DE/DX = 0.0 ! ! D30 D(3,7,12,13) -157.2463 -DE/DX = 0.0 ! ! D31 D(3,7,12,14) 86.908 -DE/DX = 0.0 ! ! D32 D(8,7,12,9) 170.5234 -DE/DX = 0.0 ! ! D33 D(8,7,12,13) 45.6497 -DE/DX = 0.0 ! ! D34 D(8,7,12,14) -70.196 -DE/DX = 0.0 ! ! D35 D(22,7,12,9) 92.1966 -DE/DX = 0.0 ! ! D36 D(22,7,12,13) -32.6772 -DE/DX = 0.0 ! ! D37 D(22,7,12,14) -148.5229 -DE/DX = 0.0 ! ! D38 D(3,7,22,16) 5.9944 -DE/DX = 0.0 ! ! D39 D(8,7,22,16) 126.5001 -DE/DX = 0.0 ! ! D40 D(12,7,22,16) -115.4035 -DE/DX = 0.0 ! ! D41 D(5,9,12,7) -0.006 -DE/DX = 0.0 ! ! D42 D(5,9,12,13) 124.634 -DE/DX = 0.0 ! ! D43 D(5,9,12,14) -118.1518 -DE/DX = 0.0 ! ! D44 D(10,9,12,7) -124.6465 -DE/DX = 0.0 ! ! D45 D(10,9,12,13) -0.0066 -DE/DX = 0.0 ! ! D46 D(10,9,12,14) 117.2077 -DE/DX = 0.0 ! ! D47 D(11,9,12,7) 118.1391 -DE/DX = 0.0 ! ! D48 D(11,9,12,13) -117.221 -DE/DX = 0.0 ! ! D49 D(11,9,12,14) -0.0067 -DE/DX = 0.0 ! ! D50 D(19,15,16,18) -0.0004 -DE/DX = 0.0 ! ! D51 D(19,15,16,22) 156.2228 -DE/DX = 0.0 ! ! D52 D(23,15,16,18) -156.2246 -DE/DX = 0.0 ! ! D53 D(23,15,16,22) -0.0014 -DE/DX = 0.0 ! ! D54 D(16,15,19,17) 5.0131 -DE/DX = 0.0 ! ! D55 D(16,15,19,21) -175.5998 -DE/DX = 0.0 ! ! D56 D(23,15,19,17) 163.0532 -DE/DX = 0.0 ! ! D57 D(23,15,19,21) -17.5597 -DE/DX = 0.0 ! ! D58 D(16,15,23,5) -111.6922 -DE/DX = 0.0 ! ! D59 D(19,15,23,5) 94.7022 -DE/DX = 0.0 ! ! D60 D(15,16,18,17) -5.0124 -DE/DX = 0.0 ! ! D61 D(15,16,18,20) 175.6004 -DE/DX = 0.0 ! ! D62 D(22,16,18,17) -163.0517 -DE/DX = 0.0 ! ! D63 D(22,16,18,20) 17.5612 -DE/DX = 0.0 ! ! D64 D(15,16,22,7) 111.691 -DE/DX = 0.0 ! ! D65 D(18,16,22,7) -94.7045 -DE/DX = 0.0 ! ! D66 D(19,17,18,16) 8.397 -DE/DX = 0.0 ! ! D67 D(19,17,18,20) -172.1486 -DE/DX = 0.0 ! ! D68 D(18,17,19,15) -8.3973 -DE/DX = 0.0 ! ! D69 D(18,17,19,21) 172.1484 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013664 2.760372 2.431353 2 1 0 2.549114 2.971982 3.335842 3 6 0 0.617541 2.771339 2.440250 4 1 0 0.097052 2.991230 3.351473 5 6 0 2.668232 2.775749 1.227089 6 1 0 3.728615 2.945494 1.209725 7 6 0 -0.052007 2.797148 1.244428 8 1 0 -1.109729 2.983531 1.240576 9 6 0 2.074823 2.059084 0.028064 10 1 0 2.461250 2.473092 -0.893506 11 1 0 2.416202 1.030334 0.076175 12 6 0 0.514724 2.071428 0.037964 13 1 0 0.123230 2.491695 -0.878621 14 1 0 0.157747 1.048197 0.090386 15 6 0 2.004577 4.792549 0.541970 16 6 0 0.634474 4.803340 0.550761 17 8 0 1.339875 5.785369 2.505381 18 6 0 0.186005 5.506306 1.774445 19 6 0 2.479730 5.488248 1.759720 20 8 0 -0.902269 5.808024 2.155042 21 8 0 3.577416 5.772759 2.126283 22 1 0 -0.011741 4.718954 -0.291665 23 1 0 2.638521 4.698060 -0.308666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072188 0.000000 3 C 1.396194 2.138532 0.000000 4 H 2.138532 2.452188 1.072188 0.000000 5 C 1.370747 2.121210 2.382669 3.342215 0.000000 6 H 2.113695 2.431522 3.350120 4.216329 1.074024 7 C 2.382675 3.342217 1.370749 2.121208 2.720379 8 H 3.350124 4.216326 2.113695 2.431515 3.783694 9 C 2.504264 3.464062 2.906823 3.978130 1.517697 10 H 3.367128 4.259577 3.821275 4.886486 2.152061 11 H 2.949903 3.796457 3.443128 4.466671 2.105849 12 C 2.906850 3.978158 2.504282 3.464076 2.558845 13 H 3.821237 4.886439 3.367113 4.259567 3.315379 14 H 3.443268 4.466830 2.949999 3.796544 3.252547 15 C 2.774814 3.378862 3.100424 3.844048 2.230988 16 C 3.100405 3.844008 2.774795 3.378839 2.950375 17 O 3.100013 3.172865 3.100062 3.172963 3.529358 18 C 3.363335 3.800664 2.847730 2.969939 3.730548 19 C 2.847739 2.969944 3.363400 3.800780 2.770717 20 O 4.226961 4.620549 3.407730 3.219381 4.775381 21 O 3.407765 3.219439 4.227050 4.620706 3.258409 22 H 3.918307 4.771655 3.413584 4.033524 3.642102 23 H 3.413617 4.033581 3.918310 4.771682 2.460631 6 7 8 9 10 6 H 0.000000 7 C 3.783691 0.000000 8 H 4.838592 1.074025 0.000000 9 C 2.217448 2.558845 3.530745 0.000000 10 H 2.500592 3.315454 4.191270 1.081674 0.000000 11 H 2.583641 3.252462 4.195593 1.084980 1.738925 12 C 3.530739 1.517699 2.217444 1.560180 2.194979 13 H 4.191172 2.152056 2.500618 2.194982 2.338141 14 H 4.195683 2.105859 2.583593 2.168169 2.881751 15 C 2.613391 2.950358 3.668719 2.782241 2.765687 16 C 3.668724 2.230972 2.613388 3.143049 3.294400 17 O 3.930610 3.529419 3.930723 4.534583 4.876586 18 C 4.407579 2.770759 2.885885 4.301258 4.636280 19 C 2.885793 3.730581 4.407645 3.862867 4.016356 20 O 5.525648 3.258456 2.976079 5.238479 5.632821 21 O 2.975965 4.775420 5.525721 4.522354 4.610071 22 H 4.403361 2.460597 2.562232 3.395715 3.394377 23 H 2.562284 3.642047 4.403310 2.719437 2.307368 11 12 13 14 15 11 H 0.000000 12 C 2.168169 0.000000 13 H 2.881828 1.081675 0.000000 14 H 2.258570 1.084980 1.738923 0.000000 15 C 3.813222 3.142958 3.294157 4.199391 0.000000 16 C 4.199448 2.782202 2.765539 3.813176 1.370174 17 O 5.447007 4.534576 4.876472 5.447056 2.298369 18 C 5.281309 3.862876 4.016289 4.765668 2.309902 19 C 4.765643 4.301204 4.636082 5.281319 1.480770 20 O 6.177399 4.522393 4.610075 5.295507 3.476053 21 O 5.295466 5.238417 5.632604 6.177418 2.438171 22 H 4.431268 2.719414 2.307253 3.694475 2.183094 23 H 3.694556 3.395566 3.394051 4.431138 1.065080 16 17 18 19 20 16 C 0.000000 17 O 2.298371 0.000000 18 C 1.480773 1.394116 0.000000 19 C 2.309903 1.394117 2.293843 0.000000 20 O 2.438173 2.269462 1.191733 3.420008 0.000000 21 O 3.476054 2.269463 3.420008 1.191734 4.479916 22 H 1.065080 3.284443 2.219873 3.317743 2.822319 23 H 2.183095 3.284445 3.317747 2.219872 4.454108 21 22 23 21 O 0.000000 22 H 4.454101 0.000000 23 H 2.822318 2.650399 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817336 -0.698043 1.433851 2 1 0 -0.273031 -1.226004 2.191860 3 6 0 -0.817369 0.698151 1.433809 4 1 0 -0.273102 1.226184 2.191794 5 6 0 -1.253893 -1.360175 0.315842 6 1 0 -1.093157 -2.419281 0.238456 7 6 0 -1.253930 1.360203 0.315751 8 1 0 -1.093240 2.419312 0.238315 9 6 0 -2.377793 -0.780120 -0.523079 10 1 0 -2.340871 -1.169177 -1.531688 11 1 0 -3.307911 -1.129265 -0.087007 12 6 0 -2.377765 0.780060 -0.523199 13 1 0 -2.340713 1.168963 -1.531863 14 1 0 -3.307922 1.129305 -0.087291 15 6 0 0.345331 -0.685083 -1.085599 16 6 0 0.345347 0.685091 -1.085597 17 8 0 2.002646 -0.000020 0.351933 18 6 0 1.455817 1.146910 -0.221729 19 6 0 1.455794 -1.146933 -0.221743 20 8 0 1.868843 2.239941 0.012624 21 8 0 1.868802 -2.239975 0.012593 22 1 0 -0.058779 1.325209 -1.834814 23 1 0 -0.058827 -1.325190 -1.834808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366192 0.8949766 0.6725106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22312 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50187 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85107 -0.83643 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61813 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57134 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27711 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32987 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38871 0.41148 0.41332 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68662 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87236 0.92484 0.93679 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00622 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09029 1.10978 1.13459 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17332 1.20258 1.23271 Alpha virt. eigenvalues -- 1.27396 1.27413 1.27708 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41431 1.45458 1.49113 1.52615 Alpha virt. eigenvalues -- 1.59567 1.62064 1.69681 1.73427 1.77575 Alpha virt. eigenvalues -- 1.83151 1.87392 1.91083 1.91430 1.94419 Alpha virt. eigenvalues -- 1.94515 1.99510 2.03817 2.04683 2.09434 Alpha virt. eigenvalues -- 2.14132 2.16332 2.42470 2.46501 2.52187 Alpha virt. eigenvalues -- 2.61844 3.24363 3.57054 3.76554 3.94609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308965 0.401367 0.407285 -0.032207 0.439875 -0.037540 2 H 0.401367 0.395685 -0.032207 -0.001394 -0.035671 -0.001859 3 C 0.407285 -0.032207 5.308963 0.401367 -0.108419 0.003348 4 H -0.032207 -0.001394 0.401367 0.395686 0.002503 -0.000031 5 C 0.439875 -0.035671 -0.108419 0.002503 5.483388 0.395519 6 H -0.037540 -0.001859 0.003348 -0.000031 0.395519 0.412475 7 C -0.108417 0.002503 0.439875 -0.035672 -0.041160 0.000054 8 H 0.003348 -0.000031 -0.037540 -0.001859 0.000054 0.000001 9 C -0.103348 0.001771 0.010143 0.000025 0.266993 -0.031457 10 H 0.003981 -0.000021 -0.000346 0.000001 -0.046017 -0.000993 11 H -0.001003 -0.000041 0.000042 -0.000005 -0.051854 -0.001020 12 C 0.010143 0.000025 -0.103340 0.001771 -0.062007 0.002133 13 H -0.000346 0.000001 0.003980 -0.000021 0.002997 -0.000045 14 H 0.000042 -0.000005 -0.001001 -0.000041 0.003450 -0.000017 15 C -0.016644 0.000985 -0.030405 -0.000164 0.047417 -0.011959 16 C -0.030406 -0.000164 -0.016645 0.000985 -0.020853 0.000593 17 O 0.002774 -0.000208 0.002773 -0.000208 -0.000999 0.000036 18 C 0.002642 0.000058 -0.021878 0.000659 0.001843 -0.000045 19 C -0.021877 0.000659 0.002643 0.000058 -0.016329 0.001456 20 O 0.000119 0.000000 -0.001948 0.000295 0.000004 0.000000 21 O -0.001948 0.000295 0.000119 0.000000 -0.001872 0.002107 22 H 0.000050 0.000000 0.000214 -0.000006 0.000754 -0.000007 23 H 0.000214 -0.000006 0.000050 0.000000 -0.009061 -0.000102 7 8 9 10 11 12 1 C -0.108417 0.003348 -0.103348 0.003981 -0.001003 0.010143 2 H 0.002503 -0.000031 0.001771 -0.000021 -0.000041 0.000025 3 C 0.439875 -0.037540 0.010143 -0.000346 0.000042 -0.103340 4 H -0.035672 -0.001859 0.000025 0.000001 -0.000005 0.001771 5 C -0.041160 0.000054 0.266993 -0.046017 -0.051854 -0.062007 6 H 0.000054 0.000001 -0.031457 -0.000993 -0.001020 0.002133 7 C 5.483380 0.395521 -0.062007 0.002997 0.003450 0.266991 8 H 0.395521 0.412477 0.002133 -0.000045 -0.000017 -0.031458 9 C -0.062007 0.002133 5.441398 0.387064 0.396792 0.231157 10 H 0.002997 -0.000045 0.387064 0.495917 -0.026087 -0.037065 11 H 0.003450 -0.000017 0.396792 -0.026087 0.473365 -0.042563 12 C 0.266991 -0.031458 0.231157 -0.037065 -0.042563 5.441403 13 H -0.046020 -0.000992 -0.037065 -0.004337 0.002063 0.387063 14 H -0.051851 -0.001020 -0.042562 0.002062 -0.005571 0.396792 15 C -0.020854 0.000593 -0.031935 -0.003351 0.001583 -0.005438 16 C 0.047420 -0.011958 -0.005435 0.001097 0.000032 -0.031941 17 O -0.000999 0.000036 -0.000012 0.000000 0.000000 -0.000012 18 C -0.016328 0.001455 -0.000004 0.000000 0.000002 0.000390 19 C 0.001843 -0.000045 0.000390 0.000054 -0.000021 -0.000004 20 O -0.001871 0.002106 0.000000 0.000000 0.000000 0.000014 21 O 0.000004 0.000000 0.000014 0.000001 0.000000 0.000000 22 H -0.009063 -0.000102 -0.000225 -0.000145 0.000008 -0.001202 23 H 0.000754 -0.000007 -0.001202 0.002415 0.000019 -0.000225 13 14 15 16 17 18 1 C -0.000346 0.000042 -0.016644 -0.030406 0.002774 0.002642 2 H 0.000001 -0.000005 0.000985 -0.000164 -0.000208 0.000058 3 C 0.003980 -0.001001 -0.030405 -0.016645 0.002773 -0.021878 4 H -0.000021 -0.000041 -0.000164 0.000985 -0.000208 0.000659 5 C 0.002997 0.003450 0.047417 -0.020853 -0.000999 0.001843 6 H -0.000045 -0.000017 -0.011959 0.000593 0.000036 -0.000045 7 C -0.046020 -0.051851 -0.020854 0.047420 -0.000999 -0.016328 8 H -0.000992 -0.001020 0.000593 -0.011958 0.000036 0.001455 9 C -0.037065 -0.042562 -0.031935 -0.005435 -0.000012 -0.000004 10 H -0.004337 0.002062 -0.003351 0.001097 0.000000 0.000000 11 H 0.002063 -0.005571 0.001583 0.000032 0.000000 0.000002 12 C 0.387063 0.396792 -0.005438 -0.031941 -0.000012 0.000390 13 H 0.495926 -0.026088 0.001097 -0.003354 0.000000 0.000055 14 H -0.026088 0.473362 0.000032 0.001583 0.000000 -0.000021 15 C 0.001097 0.000032 6.011328 0.177626 -0.106653 -0.071517 16 C -0.003354 0.001583 0.177626 6.011332 -0.106654 0.140801 17 O 0.000000 0.000000 -0.106653 -0.106654 8.630487 0.189930 18 C 0.000055 -0.000021 -0.071517 0.140801 0.189930 4.384226 19 C 0.000000 0.000002 0.140803 -0.071516 0.189928 -0.082751 20 O 0.000001 0.000000 0.003747 -0.083328 -0.045231 0.576630 21 O 0.000000 0.000000 -0.083329 0.003747 -0.045231 -0.001265 22 H 0.002415 0.000019 -0.024389 0.388045 0.001387 -0.022230 23 H -0.000145 0.000008 0.388045 -0.024389 0.001387 0.002091 19 20 21 22 23 1 C -0.021877 0.000119 -0.001948 0.000050 0.000214 2 H 0.000659 0.000000 0.000295 0.000000 -0.000006 3 C 0.002643 -0.001948 0.000119 0.000214 0.000050 4 H 0.000058 0.000295 0.000000 -0.000006 0.000000 5 C -0.016329 0.000004 -0.001872 0.000754 -0.009061 6 H 0.001456 0.000000 0.002107 -0.000007 -0.000102 7 C 0.001843 -0.001871 0.000004 -0.009063 0.000754 8 H -0.000045 0.002106 0.000000 -0.000102 -0.000007 9 C 0.000390 0.000000 0.000014 -0.000225 -0.001202 10 H 0.000054 0.000000 0.000001 -0.000145 0.002415 11 H -0.000021 0.000000 0.000000 0.000008 0.000019 12 C -0.000004 0.000014 0.000000 -0.001202 -0.000225 13 H 0.000000 0.000001 0.000000 0.002415 -0.000145 14 H 0.000002 0.000000 0.000000 0.000019 0.000008 15 C 0.140803 0.003747 -0.083329 -0.024389 0.388045 16 C -0.071516 -0.083328 0.003747 0.388045 -0.024389 17 O 0.189928 -0.045231 -0.045231 0.001387 0.001387 18 C -0.082751 0.576630 -0.001265 -0.022230 0.002091 19 C 4.384226 -0.001265 0.576630 0.002091 -0.022230 20 O -0.001265 8.142072 -0.000001 -0.000965 -0.000002 21 O 0.576630 -0.000001 8.142075 -0.000002 -0.000965 22 H 0.002091 -0.000965 -0.000002 0.374427 -0.000081 23 H -0.022230 -0.000002 -0.000965 -0.000081 0.374428 Mulliken charges: 1 1 C -0.227071 2 H 0.268258 3 C -0.227074 4 H 0.268257 5 C -0.250556 6 H 0.267353 7 C -0.250551 8 H 0.267350 9 C -0.422629 10 H 0.222819 11 H 0.250826 12 C -0.422628 13 H 0.222816 14 H 0.250825 15 C -0.366618 16 C -0.366617 17 O -0.712532 18 C 0.915256 19 C 0.915257 20 O -0.590377 21 O -0.590379 22 H 0.289009 23 H 0.289007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041186 3 C 0.041183 5 C 0.016797 7 C 0.016800 9 C 0.051016 12 C 0.051013 15 C -0.077611 16 C -0.077608 17 O -0.712532 18 C 0.915256 19 C 0.915257 20 O -0.590377 21 O -0.590379 APT charges: 1 1 C -0.135088 2 H 0.078241 3 C -0.135087 4 H 0.078239 5 C -0.004764 6 H 0.038528 7 C -0.004778 8 H 0.038525 9 C 0.079825 10 H -0.005784 11 H -0.002771 12 C 0.079823 13 H -0.005785 14 H -0.002769 15 C -0.115524 16 C -0.115495 17 O -0.864706 18 C 1.195196 19 C 1.195213 20 O -0.769303 21 O -0.769310 22 H 0.073786 23 H 0.073788 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056848 3 C -0.056848 5 C 0.033764 7 C 0.033747 9 C 0.071271 12 C 0.071270 15 C -0.041736 16 C -0.041710 17 O -0.864706 18 C 1.195196 19 C 1.195213 20 O -0.769303 21 O -0.769310 Electronic spatial extent (au): = 1863.6023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3205 Y= 0.0001 Z= -2.2654 Tot= 6.7142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1150 YY= -85.0860 ZZ= -71.4835 XY= 0.0000 XZ= -0.4993 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5535 YY= -4.5245 ZZ= 9.0780 XY= 0.0000 XZ= -0.4993 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1262 YYY= 0.0012 ZZZ= 0.4080 XYY= -31.8129 XXY= -0.0004 XXZ= -12.6544 XZZ= 9.4477 YZZ= 0.0001 YYZ= -2.8853 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7179 YYYY= -860.8833 ZZZZ= -368.3760 XXXY= -0.0012 XXXZ= -4.7148 YYYX= 0.0005 YYYZ= -0.0006 ZZZX= 24.6948 ZZZY= 0.0007 XXYY= -394.5550 XXZZ= -276.8400 YYZZ= -179.7769 XXYZ= -0.0009 YYXZ= 2.3090 ZZXY= 0.0007 N-N= 8.246814595724D+02 E-N=-3.066514547671D+03 KE= 6.044487788204D+02 Exact polarizability: 93.870 0.000 108.792 0.028 0.000 82.188 Approx polarizability: 81.085 0.000 119.003 -0.670 0.000 88.446 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -643.5162 -0.6130 -0.4615 -0.3138 -0.0010 -0.0007 Low frequencies --- -0.0002 64.9834 142.0378 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.7055093 27.4541117 8.8855740 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 -- -643.5162 64.9834 142.0378 Red. masses -- 7.6027 4.1869 7.2206 Frc consts -- 1.8550 0.0104 0.0858 IR Inten -- 36.5254 2.2396 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.04 0.06 0.15 0.05 -0.07 0.09 0.04 2 1 0.21 0.00 -0.14 0.11 0.26 0.09 -0.15 0.08 0.09 3 6 -0.01 0.09 -0.04 -0.06 0.15 -0.05 0.07 0.09 -0.04 4 1 0.21 0.00 -0.14 -0.11 0.26 -0.09 0.15 0.08 -0.09 5 6 -0.25 -0.10 0.27 0.08 0.03 0.12 -0.12 0.06 0.07 6 1 -0.11 -0.06 0.11 0.16 0.04 0.19 -0.26 0.04 0.15 7 6 -0.25 0.10 0.27 -0.08 0.03 -0.12 0.12 0.06 -0.07 8 1 -0.11 0.06 0.11 -0.16 0.04 -0.19 0.26 0.04 -0.15 9 6 0.01 0.00 0.01 0.00 -0.11 0.13 -0.02 0.13 -0.03 10 1 0.12 -0.01 0.01 -0.09 -0.28 0.19 0.08 0.16 -0.03 11 1 -0.07 0.03 -0.14 0.05 -0.04 0.28 -0.07 0.14 -0.14 12 6 0.01 0.00 0.01 0.00 -0.11 -0.13 0.02 0.13 0.03 13 1 0.12 0.01 0.01 0.09 -0.28 -0.19 -0.08 0.16 0.03 14 1 -0.07 -0.03 -0.14 -0.05 -0.04 -0.28 0.07 0.14 0.14 15 6 0.26 0.11 -0.25 -0.02 0.06 -0.03 0.02 -0.17 0.04 16 6 0.26 -0.11 -0.25 0.02 0.06 0.03 -0.02 -0.17 -0.04 17 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 18 6 0.02 -0.01 0.00 0.02 -0.02 0.09 -0.12 -0.08 0.03 19 6 0.02 0.01 0.00 -0.02 -0.02 -0.09 0.12 -0.08 -0.03 20 8 -0.02 0.00 0.00 0.03 -0.05 0.18 -0.32 -0.02 0.15 21 8 -0.02 0.00 0.00 -0.03 -0.05 -0.18 0.32 -0.02 -0.15 22 1 -0.21 0.04 0.15 0.07 0.11 0.04 -0.02 -0.23 -0.08 23 1 -0.21 -0.04 0.15 -0.07 0.11 -0.04 0.02 -0.23 0.08 4 5 6 A A A Frequencies -- 152.4988 191.6945 200.5346 Red. masses -- 6.9913 14.8737 2.2416 Frc consts -- 0.0958 0.3220 0.0531 IR Inten -- 6.0883 1.0173 0.8965 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 -0.10 0.08 0.00 -0.02 -0.01 -0.08 -0.01 2 1 0.35 0.00 -0.17 0.10 0.01 -0.04 0.01 -0.10 -0.03 3 6 0.25 0.00 -0.10 0.08 0.00 -0.02 0.01 -0.08 0.01 4 1 0.35 0.00 -0.17 0.10 -0.01 -0.04 -0.01 -0.10 0.03 5 6 0.14 0.01 -0.06 0.03 0.00 0.00 -0.09 -0.05 0.01 6 1 0.16 0.01 -0.09 0.00 -0.01 0.00 -0.12 -0.05 -0.03 7 6 0.14 -0.01 -0.06 0.03 0.00 0.00 0.09 -0.05 -0.01 8 1 0.16 -0.01 -0.09 0.00 0.01 0.00 0.12 -0.05 0.03 9 6 0.05 0.00 0.07 0.01 0.00 0.03 -0.13 0.02 0.13 10 1 -0.06 0.00 0.06 -0.02 0.00 0.03 -0.39 -0.14 0.18 11 1 0.10 0.00 0.17 0.02 0.00 0.06 -0.11 0.25 0.37 12 6 0.05 0.00 0.07 0.01 0.00 0.03 0.13 0.02 -0.13 13 1 -0.06 0.00 0.06 -0.02 0.00 0.03 0.39 -0.14 -0.18 14 1 0.10 0.00 0.17 0.02 0.00 0.06 0.11 0.25 -0.37 15 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 16 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 0.01 17 8 -0.17 0.00 0.06 -0.55 0.00 0.55 0.00 0.04 0.00 18 6 -0.11 0.01 0.01 -0.09 -0.01 0.05 0.00 0.03 0.00 19 6 -0.11 -0.01 0.01 -0.09 0.01 0.05 0.00 0.03 0.00 20 8 -0.23 0.02 0.16 0.24 -0.07 -0.28 -0.02 0.04 -0.01 21 8 -0.23 -0.02 0.16 0.24 0.07 -0.28 0.02 0.04 0.01 22 1 0.06 0.01 -0.17 0.08 -0.01 -0.10 0.01 0.02 0.01 23 1 0.06 -0.01 -0.17 0.08 0.01 -0.10 -0.01 0.02 -0.01 7 8 9 A A A Frequencies -- 260.7038 262.9746 405.2054 Red. masses -- 3.6169 3.9816 3.3764 Frc consts -- 0.1448 0.1622 0.3266 IR Inten -- 1.0017 4.2630 0.7859 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 2 1 0.20 0.01 -0.15 -0.18 0.00 0.24 0.34 -0.01 -0.21 3 6 -0.11 0.01 0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 4 1 -0.20 0.01 0.15 -0.18 0.00 0.24 0.34 0.01 -0.21 5 6 0.19 0.09 -0.16 0.08 0.00 0.10 -0.10 -0.02 0.05 6 1 0.22 0.10 -0.23 0.11 0.00 0.12 -0.17 -0.03 0.09 7 6 -0.19 0.09 0.16 0.08 0.00 0.10 -0.10 0.02 0.05 8 1 -0.22 0.10 0.23 0.11 0.00 0.12 -0.17 0.03 0.09 9 6 0.00 0.08 0.06 0.23 0.00 -0.09 0.03 0.01 -0.11 10 1 -0.25 0.01 0.07 0.39 0.00 -0.08 0.22 0.01 -0.10 11 1 0.11 0.11 0.33 0.15 0.01 -0.26 -0.06 -0.01 -0.30 12 6 0.00 0.08 -0.06 0.23 0.00 -0.09 0.03 -0.01 -0.11 13 1 0.25 0.01 -0.07 0.40 0.00 -0.08 0.22 -0.01 -0.10 14 1 -0.11 0.11 -0.32 0.14 -0.01 -0.26 -0.06 0.01 -0.30 15 6 -0.03 -0.07 0.05 -0.04 0.01 -0.02 -0.09 0.01 0.16 16 6 0.03 -0.07 -0.05 -0.04 -0.01 -0.03 -0.09 -0.01 0.16 17 8 0.00 -0.04 0.00 -0.06 0.00 -0.02 0.05 0.00 0.02 18 6 -0.04 -0.05 -0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 19 6 0.04 -0.05 0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 20 8 -0.06 -0.04 -0.03 -0.10 0.02 -0.07 -0.03 0.02 -0.05 21 8 0.06 -0.04 0.03 -0.10 -0.02 -0.07 -0.03 -0.02 -0.05 22 1 -0.03 -0.08 -0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 23 1 0.03 -0.08 0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 10 11 12 A A A Frequencies -- 438.4201 492.1738 594.3343 Red. masses -- 9.3388 6.0671 5.4987 Frc consts -- 1.0576 0.8659 1.1444 IR Inten -- 13.0789 1.9508 1.4410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.07 -0.01 0.00 -0.06 0.18 -0.18 2 1 -0.09 0.01 0.01 -0.15 -0.06 0.02 0.00 0.04 -0.31 3 6 -0.06 0.00 -0.02 0.07 -0.01 0.00 0.06 0.18 0.18 4 1 -0.09 -0.01 0.01 0.15 -0.06 -0.02 0.00 0.04 0.31 5 6 0.04 0.00 -0.07 0.00 -0.01 -0.05 -0.11 0.06 -0.12 6 1 0.12 0.02 -0.12 0.00 -0.02 0.00 0.08 0.08 0.07 7 6 0.04 0.00 -0.07 0.00 -0.01 0.05 0.11 0.06 0.12 8 1 0.12 -0.02 -0.12 0.00 -0.02 0.00 -0.08 0.08 -0.07 9 6 -0.05 0.00 0.06 -0.03 -0.07 -0.02 -0.16 -0.20 -0.10 10 1 -0.20 0.00 0.06 -0.05 -0.06 -0.03 -0.20 -0.15 -0.13 11 1 0.02 0.00 0.21 -0.03 -0.07 -0.01 -0.18 -0.13 -0.08 12 6 -0.05 0.00 0.06 0.03 -0.07 0.02 0.16 -0.20 0.10 13 1 -0.20 0.00 0.06 0.05 -0.06 0.03 0.20 -0.15 0.13 14 1 0.02 0.00 0.21 0.03 -0.07 0.01 0.18 -0.13 0.08 15 6 0.18 0.03 0.08 -0.22 -0.04 0.30 -0.05 0.06 -0.05 16 6 0.18 -0.03 0.08 0.22 -0.04 -0.30 0.05 0.06 0.05 17 8 0.21 0.00 0.24 0.00 0.06 0.00 0.00 -0.06 0.00 18 6 0.08 0.01 0.09 0.12 0.07 -0.16 0.02 -0.05 0.03 19 6 0.08 -0.02 0.09 -0.12 0.07 0.16 -0.02 -0.05 -0.03 20 8 -0.25 0.22 -0.25 0.03 0.04 0.14 -0.08 0.00 -0.06 21 8 -0.25 -0.22 -0.25 -0.03 0.04 -0.14 0.08 0.00 0.06 22 1 0.27 0.01 0.07 0.19 -0.20 -0.41 0.09 0.16 0.11 23 1 0.27 -0.01 0.07 -0.19 -0.20 0.41 -0.09 0.16 -0.11 13 14 15 A A A Frequencies -- 618.4519 636.1745 649.6051 Red. masses -- 2.7263 5.6511 4.4131 Frc consts -- 0.6144 1.3475 1.0972 IR Inten -- 0.1339 0.0795 5.3500 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 -0.10 0.12 0.03 0.20 -0.12 0.06 -0.02 2 1 0.48 0.07 -0.27 0.04 -0.20 0.09 -0.25 -0.02 0.02 3 6 -0.20 0.02 0.10 0.12 -0.03 0.20 0.12 0.06 0.02 4 1 -0.48 0.07 0.27 0.04 0.20 0.09 0.25 -0.02 -0.02 5 6 -0.10 -0.03 0.06 -0.03 0.29 0.02 0.01 0.04 -0.08 6 1 -0.03 -0.02 0.02 -0.17 0.27 0.05 0.02 0.03 0.03 7 6 0.10 -0.03 -0.06 -0.03 -0.29 0.02 -0.01 0.04 0.08 8 1 0.03 -0.02 -0.02 -0.17 -0.27 0.05 -0.02 0.03 -0.03 9 6 -0.04 0.01 -0.02 -0.16 0.06 -0.12 -0.04 -0.05 -0.02 10 1 0.14 0.05 -0.02 0.09 -0.02 -0.08 -0.19 -0.07 -0.02 11 1 -0.13 0.02 -0.21 -0.15 -0.11 -0.22 0.02 -0.02 0.14 12 6 0.04 0.01 0.02 -0.16 -0.06 -0.12 0.04 -0.05 0.02 13 1 -0.14 0.05 0.02 0.09 0.02 -0.08 0.19 -0.07 0.02 14 1 0.13 0.02 0.21 -0.15 0.11 -0.22 -0.02 -0.02 -0.14 15 6 0.05 -0.04 0.03 0.06 -0.02 -0.06 0.19 -0.12 -0.01 16 6 -0.05 -0.04 -0.03 0.06 0.02 -0.06 -0.19 -0.12 0.01 17 8 0.00 0.04 0.00 -0.03 0.00 0.01 0.00 0.10 0.00 18 6 -0.02 0.03 -0.04 0.04 0.05 -0.04 -0.15 0.09 -0.04 19 6 0.02 0.03 0.04 0.04 -0.05 -0.04 0.15 0.09 0.04 20 8 0.04 -0.01 0.04 0.00 0.07 0.01 0.13 -0.04 0.08 21 8 -0.04 -0.01 -0.04 0.00 -0.07 0.01 -0.13 -0.04 -0.08 22 1 -0.05 -0.14 -0.11 0.14 -0.01 -0.14 -0.38 -0.28 -0.03 23 1 0.05 -0.14 0.11 0.14 0.01 -0.14 0.38 -0.28 0.03 16 17 18 A A A Frequencies -- 684.5950 799.7544 816.0236 Red. masses -- 10.3716 8.4728 3.2287 Frc consts -- 2.8639 3.1929 1.2667 IR Inten -- 2.7260 15.0992 59.4200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 -0.01 -0.03 0.02 0.04 0.01 -0.01 2 1 -0.05 0.07 0.01 -0.03 -0.03 0.04 -0.22 -0.04 0.14 3 6 -0.02 0.00 -0.06 0.01 -0.03 -0.02 0.04 -0.01 -0.01 4 1 -0.05 -0.07 0.01 0.03 -0.03 -0.04 -0.22 0.04 0.14 5 6 -0.02 -0.11 0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 6 1 -0.11 -0.14 0.11 0.07 0.02 -0.09 -0.22 -0.05 0.12 7 6 -0.02 0.11 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 8 1 -0.11 0.14 0.11 -0.07 0.02 0.09 -0.22 0.05 0.12 9 6 0.04 -0.02 0.03 0.00 0.00 0.02 0.02 0.03 0.01 10 1 0.01 0.02 0.01 0.05 -0.02 0.02 -0.02 0.01 0.02 11 1 0.01 0.02 0.00 -0.03 0.00 -0.03 0.03 0.03 0.04 12 6 0.04 0.02 0.03 0.00 0.00 -0.02 0.02 -0.03 0.01 13 1 0.01 -0.02 0.01 -0.05 -0.02 -0.02 -0.02 -0.01 0.02 14 1 0.01 -0.02 0.00 0.03 0.00 0.03 0.03 -0.03 0.04 15 6 0.00 -0.05 0.05 0.13 0.36 0.14 0.04 -0.01 -0.04 16 6 0.00 0.05 0.05 -0.13 0.36 -0.14 0.04 0.01 -0.04 17 8 -0.23 0.00 -0.11 0.00 -0.03 0.00 0.05 0.00 -0.13 18 6 0.04 0.35 -0.07 -0.17 -0.04 -0.26 -0.18 0.04 0.20 19 6 0.04 -0.35 -0.07 0.17 -0.04 0.26 -0.18 -0.04 0.20 20 8 0.10 0.39 0.07 -0.08 -0.22 -0.01 0.05 0.01 -0.05 21 8 0.10 -0.39 0.07 0.08 -0.22 0.01 0.05 -0.01 -0.05 22 1 -0.21 -0.22 -0.07 -0.04 0.31 -0.24 0.42 -0.03 -0.29 23 1 -0.21 0.22 -0.07 0.04 0.31 0.24 0.42 0.03 -0.29 19 20 21 A A A Frequencies -- 832.0455 844.5751 862.1297 Red. masses -- 1.4307 7.7665 3.5178 Frc consts -- 0.5836 3.2640 1.5405 IR Inten -- 20.7652 0.2420 2.7096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.03 0.00 0.02 -0.02 -0.04 0.00 -0.07 2 1 0.35 0.02 -0.22 -0.04 0.00 0.00 -0.08 -0.09 -0.11 3 6 -0.05 0.02 0.03 0.00 0.02 0.02 -0.04 0.00 -0.07 4 1 0.35 -0.02 -0.22 0.04 0.00 0.00 -0.08 0.09 -0.11 5 6 0.01 0.05 -0.01 0.01 0.01 -0.01 -0.08 0.16 -0.06 6 1 0.41 0.13 -0.29 0.00 0.01 -0.01 -0.31 0.14 -0.13 7 6 0.01 -0.05 -0.01 -0.01 0.01 0.01 -0.08 -0.16 -0.06 8 1 0.41 -0.13 -0.29 0.00 0.01 0.01 -0.31 -0.14 -0.13 9 6 0.00 -0.02 -0.01 0.03 0.00 0.00 0.15 0.20 0.10 10 1 0.00 -0.04 0.00 -0.04 -0.02 0.01 0.02 0.16 0.11 11 1 0.00 0.00 0.01 0.07 -0.01 0.08 0.18 0.21 0.16 12 6 0.00 0.02 -0.01 -0.03 0.00 0.00 0.15 -0.20 0.10 13 1 0.00 0.04 0.00 0.04 -0.02 -0.01 0.02 -0.16 0.11 14 1 0.00 0.00 0.01 -0.07 -0.01 -0.08 0.18 -0.21 0.16 15 6 0.02 0.03 0.01 0.15 -0.02 -0.19 0.00 0.02 0.01 16 6 0.02 -0.03 0.01 -0.15 -0.02 0.19 0.00 -0.02 0.01 17 8 0.00 0.00 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.00 18 6 -0.06 0.02 0.06 0.34 -0.04 -0.32 0.00 0.00 0.00 19 6 -0.06 -0.02 0.06 -0.34 -0.04 0.32 0.00 0.00 0.00 20 8 0.03 0.01 -0.01 -0.08 0.04 0.09 0.00 0.00 0.00 21 8 0.03 -0.01 -0.01 0.08 0.04 -0.09 0.00 0.00 0.00 22 1 -0.16 -0.01 0.12 -0.33 -0.05 0.27 -0.23 0.03 0.18 23 1 -0.16 0.01 0.12 0.33 -0.05 -0.27 -0.23 -0.03 0.18 22 23 24 A A A Frequencies -- 886.8683 932.1293 952.8905 Red. masses -- 1.2232 7.9001 1.7325 Frc consts -- 0.5668 4.0442 0.9268 IR Inten -- 24.0836 1.4349 7.0790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.11 2 1 0.11 0.06 -0.07 -0.01 -0.01 0.00 0.19 0.10 0.05 3 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 -0.11 4 1 0.11 -0.06 -0.07 -0.01 0.01 0.00 -0.19 0.10 -0.05 5 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.03 0.02 0.02 6 1 0.04 0.00 -0.08 -0.05 -0.01 0.03 0.48 0.11 -0.29 7 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.02 -0.02 8 1 0.04 0.00 -0.08 -0.05 0.01 0.03 -0.48 0.11 0.29 9 6 -0.02 0.03 0.08 -0.01 0.00 -0.01 -0.13 0.00 -0.03 10 1 0.35 0.33 -0.02 -0.09 -0.07 0.01 0.02 0.08 -0.06 11 1 -0.10 -0.24 -0.31 0.02 0.04 0.09 -0.21 0.04 -0.18 12 6 -0.02 -0.02 0.08 -0.01 0.00 -0.01 0.13 0.00 0.03 13 1 0.35 -0.33 -0.02 -0.09 0.07 0.01 -0.02 0.08 0.06 14 1 -0.10 0.24 -0.31 0.02 -0.04 0.09 0.21 0.04 0.18 15 6 0.00 -0.01 0.00 0.30 0.02 0.28 0.01 -0.02 -0.01 16 6 0.00 0.01 0.00 0.30 -0.02 0.28 -0.01 -0.02 0.01 17 8 0.00 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 0.00 18 6 0.01 0.00 -0.01 0.01 -0.07 -0.09 0.01 0.00 -0.01 19 6 0.01 0.00 -0.01 0.01 0.07 -0.09 -0.01 0.00 0.01 20 8 0.00 0.00 0.00 -0.07 -0.09 -0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.07 0.09 -0.03 0.00 0.00 0.00 22 1 0.21 -0.03 -0.15 0.38 -0.18 0.13 -0.02 -0.02 0.02 23 1 0.21 0.03 -0.15 0.38 0.18 0.13 0.02 -0.02 -0.02 25 26 27 A A A Frequencies -- 960.9817 962.0108 1014.0284 Red. masses -- 2.3714 1.2659 7.5563 Frc consts -- 1.2903 0.6902 4.5778 IR Inten -- 0.6061 69.5068 95.5902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.01 -0.04 0.01 0.03 0.02 -0.01 0.01 2 1 0.12 -0.20 -0.21 0.32 0.06 -0.19 0.02 -0.02 0.01 3 6 0.04 -0.07 -0.01 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 4 1 -0.12 -0.20 0.21 0.32 -0.06 -0.19 -0.02 -0.02 -0.01 5 6 -0.10 0.16 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 6 1 0.09 0.22 -0.31 -0.04 0.00 0.02 -0.05 0.03 -0.03 7 6 0.10 0.16 0.01 -0.05 0.00 0.01 0.01 0.03 0.00 8 1 -0.09 0.22 0.31 -0.04 0.00 0.02 0.05 0.03 0.03 9 6 0.08 -0.05 0.09 0.05 0.00 -0.01 0.00 -0.01 0.01 10 1 0.27 -0.21 0.16 -0.09 -0.17 0.05 0.06 -0.02 0.02 11 1 0.07 -0.17 0.00 0.03 0.20 0.12 -0.01 -0.04 -0.04 12 6 -0.08 -0.05 -0.09 0.05 0.00 -0.01 0.00 -0.01 -0.01 13 1 -0.27 -0.21 -0.16 -0.09 0.17 0.05 -0.06 -0.02 -0.02 14 1 -0.07 -0.17 0.00 0.03 -0.20 0.12 0.01 -0.04 0.04 15 6 0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.15 -0.05 -0.12 16 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.15 -0.05 0.12 17 8 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.54 0.00 18 6 0.01 0.00 0.02 0.02 0.00 -0.03 -0.01 -0.12 -0.03 19 6 -0.01 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.12 0.03 20 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 0.03 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 -0.03 22 1 0.04 -0.06 -0.08 0.37 -0.08 -0.32 0.26 0.27 0.34 23 1 -0.04 -0.06 0.08 0.37 0.08 -0.32 -0.26 0.27 -0.34 28 29 30 A A A Frequencies -- 1072.5330 1073.5364 1105.5283 Red. masses -- 2.8707 1.5566 2.1433 Frc consts -- 1.9456 1.0570 1.5434 IR Inten -- 9.6747 16.0399 30.9890 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 0.10 -0.05 0.03 -0.03 0.13 -0.05 0.04 2 1 0.04 -0.13 0.13 0.07 0.03 -0.12 -0.32 -0.11 0.32 3 6 0.05 0.12 0.10 0.05 0.03 0.03 -0.13 -0.05 -0.04 4 1 0.04 0.13 0.13 -0.07 0.03 0.12 0.32 -0.11 -0.32 5 6 0.01 -0.14 -0.02 -0.01 -0.06 0.02 0.01 0.11 0.00 6 1 0.04 -0.11 -0.44 0.28 -0.01 -0.09 -0.21 0.07 0.07 7 6 0.01 0.14 -0.02 0.01 -0.06 -0.02 -0.01 0.11 0.00 8 1 0.04 0.11 -0.44 -0.28 -0.01 0.09 0.21 0.07 -0.07 9 6 -0.04 0.18 -0.05 0.05 0.03 -0.02 -0.06 -0.04 -0.07 10 1 -0.19 0.24 -0.08 -0.15 0.03 -0.03 -0.10 -0.06 -0.07 11 1 -0.05 0.25 -0.03 0.10 0.06 0.12 -0.01 -0.06 0.03 12 6 -0.04 -0.18 -0.05 -0.05 0.03 0.02 0.06 -0.04 0.07 13 1 -0.19 -0.24 -0.08 0.15 0.03 0.03 0.10 -0.06 0.07 14 1 -0.05 -0.25 -0.03 -0.10 0.06 -0.12 0.01 -0.06 -0.03 15 6 -0.01 0.01 0.01 0.07 0.01 -0.01 0.07 0.02 0.00 16 6 -0.01 -0.01 0.01 -0.07 0.01 0.01 -0.07 0.02 0.00 17 8 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.03 0.00 18 6 0.01 0.00 -0.01 0.05 -0.03 0.04 0.04 -0.03 0.04 19 6 0.00 0.00 -0.01 -0.05 -0.03 -0.04 -0.04 -0.03 -0.04 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.08 -0.07 0.38 -0.15 -0.39 0.22 -0.14 -0.30 23 1 0.02 0.08 -0.07 -0.38 -0.15 0.39 -0.22 -0.14 0.30 31 32 33 A A A Frequencies -- 1119.9424 1148.3881 1164.4334 Red. masses -- 1.3557 1.5188 1.4038 Frc consts -- 1.0018 1.1801 1.1215 IR Inten -- 5.4758 0.3538 18.3361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 -0.03 -0.03 0.08 0.02 -0.02 0.01 2 1 0.33 0.14 -0.15 0.45 0.07 -0.18 -0.09 -0.10 0.04 3 6 -0.05 -0.01 0.03 0.03 -0.03 -0.08 0.02 0.02 0.01 4 1 0.33 -0.14 -0.15 -0.45 0.07 0.18 -0.09 0.10 0.04 5 6 0.07 -0.02 -0.02 0.00 0.04 0.00 -0.05 -0.01 -0.01 6 1 -0.30 -0.11 0.29 -0.24 -0.01 0.13 0.09 0.03 -0.20 7 6 0.07 0.02 -0.02 0.00 0.04 0.00 -0.05 0.01 -0.01 8 1 -0.30 0.11 0.29 0.24 -0.01 -0.13 0.09 -0.03 -0.20 9 6 -0.02 0.05 -0.02 0.02 -0.02 -0.10 0.02 -0.03 0.02 10 1 -0.08 0.12 -0.05 -0.25 -0.07 -0.08 0.04 -0.07 0.03 11 1 0.02 -0.03 0.01 0.14 0.03 0.20 -0.02 0.05 -0.01 12 6 -0.02 -0.05 -0.02 -0.02 -0.02 0.10 0.02 0.03 0.02 13 1 -0.08 -0.12 -0.05 0.25 -0.07 0.08 0.04 0.07 0.03 14 1 0.02 0.03 0.01 -0.14 0.03 -0.20 -0.02 -0.05 -0.01 15 6 0.02 -0.04 -0.02 0.01 0.02 0.03 -0.03 -0.07 -0.02 16 6 0.02 0.04 -0.02 -0.01 0.02 -0.03 -0.03 0.07 -0.02 17 8 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.05 0.00 -0.04 18 6 0.00 0.00 0.02 0.02 -0.02 0.02 0.05 -0.02 0.03 19 6 0.00 0.00 0.02 -0.02 -0.02 -0.02 0.05 0.02 0.03 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 -0.04 0.27 0.21 -0.17 -0.01 0.04 0.25 0.54 0.22 23 1 -0.04 -0.27 0.21 0.17 -0.01 -0.04 0.25 -0.54 0.22 34 35 36 A A A Frequencies -- 1167.2172 1181.8203 1186.0032 Red. masses -- 2.4005 1.8476 1.6199 Frc consts -- 1.9269 1.5204 1.3425 IR Inten -- 64.6875 1.5880 1.9314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 0.11 -0.07 -0.06 -0.01 0.02 2 1 -0.11 0.01 0.04 -0.08 0.37 0.15 0.23 0.03 -0.16 3 6 0.00 0.02 0.03 0.00 -0.11 -0.07 0.06 -0.01 -0.02 4 1 0.11 0.01 -0.04 -0.08 -0.37 0.15 -0.23 0.03 0.16 5 6 0.01 -0.03 -0.01 0.01 0.01 0.08 0.09 0.01 -0.05 6 1 0.06 -0.02 -0.05 0.42 0.07 0.11 -0.32 -0.08 0.24 7 6 -0.01 -0.03 0.01 0.01 -0.01 0.08 -0.09 0.01 0.05 8 1 -0.06 -0.02 0.05 0.42 -0.07 0.11 0.32 -0.08 -0.24 9 6 -0.02 0.01 0.05 -0.03 0.11 -0.03 -0.07 0.00 0.08 10 1 0.14 0.04 0.04 -0.07 0.08 -0.02 0.23 0.11 0.04 11 1 -0.07 -0.01 -0.08 -0.09 0.25 -0.04 -0.16 -0.09 -0.21 12 6 0.02 0.01 -0.05 -0.03 -0.11 -0.03 0.07 0.00 -0.08 13 1 -0.14 0.04 -0.04 -0.07 -0.08 -0.02 -0.23 0.11 -0.04 14 1 0.07 -0.01 0.08 -0.09 -0.25 -0.04 0.16 -0.09 0.21 15 6 0.05 0.05 0.12 -0.01 -0.01 0.00 0.04 0.01 -0.02 16 6 -0.05 0.05 -0.12 -0.01 0.01 0.00 -0.04 0.01 0.02 17 8 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 18 6 0.10 -0.09 0.12 0.01 -0.01 0.00 0.01 -0.01 0.00 19 6 -0.10 -0.09 -0.12 0.01 0.01 0.00 -0.01 -0.01 0.00 20 8 -0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.60 -0.14 0.02 0.09 0.10 0.01 0.20 -0.07 -0.19 23 1 0.60 -0.14 -0.02 0.09 -0.10 0.01 -0.20 -0.08 0.19 37 38 39 A A A Frequencies -- 1301.8239 1310.5216 1324.9109 Red. masses -- 1.2276 2.4305 1.4243 Frc consts -- 1.2257 2.4594 1.4731 IR Inten -- 1.7913 235.0742 84.2970 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.02 0.04 0.02 0.00 0.02 0.01 2 1 0.07 0.35 0.21 0.06 0.37 0.22 0.09 0.38 0.20 3 6 -0.01 0.04 -0.03 0.02 -0.04 0.02 0.00 -0.02 0.01 4 1 -0.07 0.35 -0.21 0.06 -0.37 0.22 0.09 -0.38 0.20 5 6 -0.03 -0.04 -0.06 -0.02 -0.01 -0.03 0.01 0.00 -0.01 6 1 -0.29 -0.06 -0.46 -0.18 -0.02 -0.31 -0.26 -0.02 -0.29 7 6 0.03 -0.04 0.06 -0.02 0.01 -0.03 0.01 0.00 -0.01 8 1 0.29 -0.06 0.46 -0.18 0.02 -0.31 -0.26 0.02 -0.29 9 6 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 10 1 0.02 -0.03 0.02 0.11 -0.19 0.08 0.14 -0.25 0.10 11 1 0.03 -0.09 0.00 -0.05 0.05 -0.04 -0.02 -0.02 -0.03 12 6 -0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 0.00 0.00 13 1 -0.02 -0.03 -0.02 0.11 0.19 0.08 0.14 0.25 0.10 14 1 -0.03 -0.09 0.00 -0.05 -0.05 -0.04 -0.02 0.02 -0.03 15 6 0.01 0.00 0.00 0.07 -0.05 0.03 -0.02 0.02 -0.03 16 6 -0.01 0.00 0.00 0.07 0.05 0.03 -0.02 -0.02 -0.03 17 8 0.00 0.00 0.00 0.09 0.00 0.08 -0.05 0.00 -0.05 18 6 0.00 0.00 0.00 -0.14 0.07 -0.12 0.08 -0.04 0.08 19 6 0.00 0.00 0.00 -0.14 -0.07 -0.12 0.08 0.04 0.08 20 8 0.00 0.00 0.00 0.02 -0.03 0.02 -0.01 0.01 -0.01 21 8 0.00 0.00 0.00 0.02 0.03 0.02 -0.01 -0.01 -0.01 22 1 0.05 -0.01 -0.03 0.02 0.18 0.16 -0.14 -0.14 -0.06 23 1 -0.05 -0.01 0.03 0.02 -0.18 0.16 -0.14 0.14 -0.06 40 41 42 A A A Frequencies -- 1381.9443 1411.6061 1430.0289 Red. masses -- 1.1093 1.7968 1.0827 Frc consts -- 1.2482 2.1095 1.3045 IR Inten -- 4.0233 17.9463 1.2361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.04 0.07 0.07 0.01 0.00 0.01 2 1 -0.02 -0.16 -0.09 0.05 0.13 0.10 0.00 -0.03 -0.01 3 6 -0.01 0.01 0.00 0.04 -0.07 0.07 -0.01 0.00 -0.01 4 1 -0.02 0.16 -0.09 0.05 -0.13 0.10 0.00 -0.03 0.01 5 6 0.03 -0.01 -0.03 -0.08 0.00 -0.07 -0.02 0.00 0.02 6 1 0.01 -0.03 0.14 0.02 0.00 0.04 0.03 0.01 0.01 7 6 0.03 0.01 -0.03 -0.08 0.00 -0.07 0.02 0.00 -0.02 8 1 0.01 0.03 0.14 0.02 0.00 0.04 -0.03 0.01 -0.01 9 6 -0.02 0.00 0.04 0.05 -0.09 0.02 -0.03 0.00 0.04 10 1 0.18 -0.22 0.13 -0.26 0.44 -0.19 -0.13 0.45 -0.13 11 1 -0.30 0.43 -0.23 -0.12 0.25 -0.09 0.18 -0.45 0.12 12 6 -0.02 0.00 0.04 0.05 0.09 0.02 0.03 0.00 -0.04 13 1 0.18 0.22 0.13 -0.26 -0.44 -0.19 0.14 0.45 0.13 14 1 -0.30 -0.43 -0.23 -0.12 -0.25 -0.09 -0.18 -0.45 -0.12 15 6 0.02 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.01 0.01 16 6 0.02 0.01 -0.01 0.02 0.03 -0.02 0.00 -0.01 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 -0.09 -0.04 0.01 -0.18 -0.10 -0.02 0.00 0.06 0.04 23 1 -0.09 0.04 0.01 -0.18 0.10 -0.02 0.00 0.06 -0.04 43 44 45 A A A Frequencies -- 1456.9903 1517.2716 1533.1931 Red. masses -- 1.6117 1.3734 1.4123 Frc consts -- 2.0158 1.8629 1.9561 IR Inten -- 0.0003 5.6824 2.7764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.06 -0.01 2 1 0.01 0.02 0.01 -0.02 -0.11 -0.04 0.09 0.42 0.26 3 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.06 0.01 4 1 -0.01 0.02 -0.01 0.02 -0.11 0.04 -0.09 0.42 -0.26 5 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.07 0.02 -0.08 6 1 0.02 0.00 0.00 -0.09 0.02 -0.11 0.25 0.03 0.39 7 6 0.01 0.00 0.00 0.00 0.02 0.00 0.07 0.02 0.08 8 1 -0.02 0.00 0.00 0.09 0.02 0.11 -0.25 0.03 -0.39 9 6 0.01 -0.01 0.01 0.07 -0.09 0.05 0.04 -0.01 0.03 10 1 -0.03 0.08 -0.03 -0.21 0.40 -0.15 -0.03 0.07 0.00 11 1 0.02 -0.03 0.01 -0.20 0.41 -0.14 -0.03 0.06 -0.05 12 6 -0.01 -0.01 -0.01 -0.07 -0.09 -0.05 -0.04 -0.01 -0.03 13 1 0.03 0.08 0.03 0.21 0.40 0.15 0.03 0.07 0.00 14 1 -0.02 -0.03 -0.01 0.20 0.41 0.14 0.03 0.06 0.05 15 6 -0.10 0.07 -0.10 0.01 0.00 0.01 0.01 0.00 0.01 16 6 0.10 0.07 0.10 -0.01 0.00 -0.01 -0.01 0.00 -0.01 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.26 -0.58 -0.24 0.01 0.02 0.01 0.02 0.02 0.00 23 1 0.26 -0.58 0.24 -0.01 0.02 -0.01 -0.02 0.02 0.00 46 47 48 A A A Frequencies -- 1549.1821 1606.6255 1653.2246 Red. masses -- 2.4011 1.7331 1.1183 Frc consts -- 3.3952 2.6357 1.8009 IR Inten -- 40.8362 5.1474 7.5781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.04 0.02 -0.09 0.03 0.01 0.02 0.03 2 1 0.02 0.18 0.12 0.10 0.25 0.24 -0.01 -0.10 -0.03 3 6 -0.01 0.08 -0.04 0.02 0.09 0.03 -0.01 0.02 -0.03 4 1 0.02 -0.18 0.12 0.10 -0.25 0.24 0.01 -0.10 0.03 5 6 0.06 0.06 0.03 -0.07 0.00 -0.11 0.00 -0.01 -0.02 6 1 -0.21 0.04 -0.07 0.28 0.00 0.44 0.02 -0.01 0.03 7 6 0.06 -0.06 0.03 -0.07 0.00 -0.11 0.00 -0.01 0.02 8 1 -0.21 -0.04 -0.07 0.28 0.00 0.44 -0.02 -0.01 -0.03 9 6 0.00 -0.07 0.01 0.01 0.03 0.01 0.04 0.04 0.03 10 1 -0.08 0.24 -0.11 0.09 -0.15 0.09 -0.44 -0.21 0.08 11 1 -0.17 0.31 -0.07 0.07 -0.11 0.02 -0.10 -0.24 -0.42 12 6 0.00 0.07 0.01 0.01 -0.03 0.01 -0.03 0.04 -0.03 13 1 -0.08 -0.24 -0.11 0.09 0.15 0.09 0.44 -0.21 -0.08 14 1 -0.17 -0.31 -0.07 0.07 0.11 0.02 0.10 -0.24 0.42 15 6 -0.04 0.19 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 16 6 -0.04 -0.19 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.32 0.15 0.13 0.04 0.03 0.05 -0.01 0.00 0.00 23 1 0.32 -0.15 0.13 0.04 -0.03 0.05 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1661.4138 1685.2078 1721.6711 Red. masses -- 2.7356 1.2839 2.9330 Frc consts -- 4.4490 2.1482 5.1222 IR Inten -- 12.8184 4.9455 12.9221 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.18 0.07 0.01 0.07 0.03 0.08 0.11 0.17 2 1 -0.05 -0.23 -0.17 -0.01 -0.08 -0.06 -0.01 -0.46 -0.13 3 6 0.02 -0.18 0.07 0.01 -0.07 0.03 -0.08 0.11 -0.17 4 1 -0.05 0.23 -0.17 -0.01 0.08 -0.06 0.01 -0.46 0.13 5 6 -0.02 -0.07 -0.05 -0.02 -0.03 -0.03 -0.09 -0.07 -0.16 6 1 0.00 -0.07 -0.07 0.00 -0.04 -0.01 0.16 -0.09 0.20 7 6 -0.02 0.07 -0.05 -0.02 0.03 -0.03 0.09 -0.07 0.16 8 1 0.00 0.07 -0.07 0.00 0.04 -0.01 -0.16 -0.09 -0.20 9 6 0.03 0.05 0.02 -0.04 -0.01 -0.03 0.00 0.01 0.01 10 1 -0.26 -0.24 0.10 0.47 0.15 -0.05 0.27 0.00 0.03 11 1 -0.03 -0.25 -0.29 0.12 0.18 0.42 0.06 0.06 0.17 12 6 0.03 -0.05 0.02 -0.04 0.01 -0.03 0.00 0.01 -0.01 13 1 -0.26 0.24 0.10 0.47 -0.15 -0.05 -0.27 0.00 -0.03 14 1 -0.03 0.25 -0.29 0.12 -0.18 0.42 -0.06 0.06 -0.17 15 6 -0.01 0.17 -0.01 0.00 0.05 -0.01 0.01 0.00 0.00 16 6 -0.01 -0.17 -0.01 0.00 -0.05 -0.01 -0.01 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.07 0.15 0.01 0.01 0.05 0.03 0.00 -0.02 23 1 0.12 -0.07 0.15 0.01 -0.01 0.05 -0.03 0.00 0.02 52 53 54 A A A Frequencies -- 1980.1422 2064.6763 3203.9843 Red. masses -- 12.7501 12.3290 1.0681 Frc consts -- 29.4548 30.9657 6.4600 IR Inten -- 655.9935 253.2818 14.9395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 1 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 0.02 0.00 7 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 8 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 10 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.06 -0.19 11 1 -0.01 0.01 -0.01 0.01 -0.02 0.00 -0.58 -0.20 0.28 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 13 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.06 0.19 14 1 0.01 0.01 0.01 0.01 0.02 0.00 0.58 -0.20 -0.28 15 6 0.02 -0.06 0.02 -0.04 0.05 -0.02 0.00 0.00 0.00 16 6 -0.02 -0.06 -0.02 -0.04 -0.05 -0.02 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 18 6 0.24 0.51 0.15 0.20 0.54 0.12 0.00 0.00 0.00 19 6 -0.24 0.51 -0.15 0.20 -0.54 0.12 0.00 0.00 0.00 20 8 -0.14 -0.34 -0.08 -0.12 -0.31 -0.07 0.00 0.00 0.00 21 8 0.14 -0.34 0.08 -0.12 0.31 -0.07 0.00 0.00 0.00 22 1 0.06 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 23 1 -0.06 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.1097 3245.7298 3268.1054 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5140 6.7914 6.9139 IR Inten -- 28.1769 8.5015 26.9948 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 1 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 1 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 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 9 6 -0.04 -0.02 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 10 1 -0.03 0.09 0.26 -0.03 0.24 0.64 -0.03 0.23 0.61 11 1 0.56 0.19 -0.27 -0.16 -0.06 0.06 -0.23 -0.09 0.10 12 6 -0.04 0.02 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 13 1 -0.03 -0.09 0.26 0.03 0.24 -0.64 -0.03 -0.23 0.61 14 1 0.56 -0.19 -0.27 0.16 -0.06 -0.06 -0.23 0.09 0.10 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 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 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 23 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 58 59 60 A A A Frequencies -- 3351.6416 3355.8783 3369.9712 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1926 7.2221 7.3133 IR Inten -- 0.6018 0.6191 5.4125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.04 2 1 0.22 -0.21 0.31 0.14 -0.14 0.19 -0.28 0.27 -0.40 3 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 4 1 -0.22 -0.22 -0.31 0.14 0.14 0.19 0.28 0.27 0.40 5 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.04 -0.01 6 1 -0.08 0.54 0.04 -0.10 0.64 0.05 -0.06 0.43 0.04 7 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.04 0.01 8 1 0.08 0.55 -0.04 -0.10 -0.64 0.05 0.06 0.43 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 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 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 23 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 61 62 63 A A A Frequencies -- 3384.8311 3454.8337 3473.2045 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6700 7.8209 IR Inten -- 3.2190 0.5703 2.0917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.03 0.04 0.04 0.02 0.04 0.04 16 6 0.00 0.00 0.00 -0.03 0.04 -0.04 0.02 -0.04 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 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 0.00 0.00 0.00 0.28 -0.42 0.49 -0.28 0.42 -0.49 23 1 0.00 0.00 0.00 -0.28 -0.42 -0.49 -0.28 -0.42 -0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 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: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.415502016.523422683.58757 X 0.99983 0.00000 0.01856 Y 0.00000 1.00000 0.00000 Z -0.01856 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03228 Rotational constants (GHZ): 1.23662 0.89498 0.67251 1 imaginary frequencies ignored. Zero-point vibrational energy 513191.7 (Joules/Mol) 122.65576 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.50 204.36 219.41 275.81 288.52 (Kelvin) 375.09 378.36 583.00 630.79 708.13 855.11 889.81 915.31 934.64 984.98 1150.67 1174.07 1197.13 1215.15 1240.41 1276.00 1341.12 1371.00 1382.64 1384.12 1458.96 1543.13 1544.58 1590.61 1611.35 1652.27 1675.36 1679.36 1700.37 1706.39 1873.03 1885.55 1906.25 1988.31 2030.98 2057.49 2096.28 2183.01 2205.92 2228.92 2311.57 2378.62 2390.40 2424.64 2477.10 2848.98 2970.60 4609.81 4637.33 4669.88 4702.07 4822.26 4828.35 4848.63 4870.01 4970.73 4997.16 Zero-point correction= 0.195464 (Hartree/Particle) Thermal correction to Energy= 0.204890 Thermal correction to Enthalpy= 0.205835 Thermal correction to Gibbs Free Energy= 0.160236 Sum of electronic and zero-point Energies= -605.414904 Sum of electronic and thermal Energies= -605.405478 Sum of electronic and thermal Enthalpies= -605.404534 Sum of electronic and thermal Free Energies= -605.450132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.571 36.965 95.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.793 31.003 24.086 Vibration 1 0.597 1.971 4.300 Vibration 2 0.616 1.911 2.776 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198046D-73 -73.703234 -169.707968 Total V=0 0.159939D+17 16.203953 37.310981 Vib (Bot) 0.210792D-87 -87.676145 -201.881785 Vib (Bot) 1 0.317586D+01 0.501862 1.155579 Vib (Bot) 2 0.143077D+01 0.155569 0.358212 Vib (Bot) 3 0.132868D+01 0.123419 0.284184 Vib (Bot) 4 0.104341D+01 0.018456 0.042497 Vib (Bot) 5 0.994116D+00 -0.002563 -0.005902 Vib (Bot) 6 0.744770D+00 -0.127978 -0.294680 Vib (Bot) 7 0.737510D+00 -0.132232 -0.304476 Vib (Bot) 8 0.438184D+00 -0.358343 -0.825115 Vib (Bot) 9 0.394800D+00 -0.403623 -0.929376 Vib (Bot) 10 0.336245D+00 -0.473344 -1.089914 Vib (Bot) 11 0.252702D+00 -0.597392 -1.375546 Vib (Bot) 12 0.236849D+00 -0.625529 -1.440333 Vib (V=0) 0.170232D+03 2.231042 5.137164 Vib (V=0) 1 0.371498D+01 0.569956 1.312373 Vib (V=0) 2 0.201562D+01 0.304408 0.700926 Vib (V=0) 3 0.191964D+01 0.283220 0.652138 Vib (V=0) 4 0.165703D+01 0.219330 0.505025 Vib (V=0) 5 0.161277D+01 0.207573 0.477956 Vib (V=0) 6 0.139704D+01 0.145209 0.334356 Vib (V=0) 7 0.139102D+01 0.143334 0.330039 Vib (V=0) 8 0.116484D+01 0.066264 0.152579 Vib (V=0) 9 0.113708D+01 0.055790 0.128461 Vib (V=0) 10 0.110255D+01 0.042396 0.097622 Vib (V=0) 11 0.106023D+01 0.025400 0.058486 Vib (V=0) 12 0.105326D+01 0.022536 0.051891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100599D+07 6.002595 13.821487 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001721 0.000000389 0.000000929 2 1 -0.000000058 0.000000003 -0.000000090 3 6 0.000000719 -0.000000052 0.000000443 4 1 0.000000024 -0.000000030 -0.000000060 5 6 0.000002591 -0.000000612 -0.000000962 6 1 0.000000000 -0.000000314 0.000000120 7 6 -0.000000954 -0.000000265 -0.000000392 8 1 0.000000052 -0.000000028 0.000000191 9 6 -0.000002139 -0.000000782 -0.000000753 10 1 -0.000000397 0.000000481 0.000000092 11 1 -0.000000697 -0.000000231 -0.000000079 12 6 0.000001451 -0.000001416 -0.000000481 13 1 0.000000468 -0.000000380 -0.000000154 14 1 0.000000715 -0.000000410 0.000000386 15 6 0.000001304 -0.000000067 0.000001321 16 6 -0.000001250 0.000000928 0.000001302 17 8 0.000000016 0.000000298 0.000000140 18 6 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THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 4 minutes 43.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 22:32:39 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\29.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0136638048,2.7603717454,2.4313527205 H,0,2.5491144356,2.971981641,3.3358417435 C,0,0.61754104,2.7713389877,2.4402503731 H,0,0.0970519372,2.9912300607,3.3514725212 C,0,2.6682316932,2.7757494275,1.2270891498 H,0,3.7286153537,2.9454944646,1.2097245362 C,0,-0.052007411,2.7971482277,1.2444277447 H,0,-1.1097292048,2.9835314292,1.2405760792 C,0,2.0748230834,2.0590840187,0.0280641936 H,0,2.4612497689,2.4730915847,-0.8935060828 H,0,2.4162023516,1.0303335949,0.0761752643 C,0,0.5147235542,2.0714276228,0.0379638747 H,0,0.1232303988,2.49169537,-0.8786212935 H,0,0.1577474288,1.0481969525,0.0903857955 C,0,2.0045772283,4.7925489993,0.54197009 C,0,0.6344740766,4.8033401587,0.5507606321 O,0,1.3398745021,5.7853688753,2.5053806602 C,0,0.1860049969,5.5063061321,1.7744447848 C,0,2.4797300624,5.488247507,1.7597196717 O,0,-0.9022692898,5.8080235858,2.1550420391 O,0,3.5774156435,5.7727589805,2.1262830582 H,0,-0.0117406455,4.7189538009,-0.2916645255 H,0,2.6385213712,4.6980599331,-0.3086657904 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3962 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3707 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3707 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.074 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5177 calculate D2E/DX2 analytically ! ! R8 R(5,23) 2.4606 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5177 calculate D2E/DX2 analytically ! ! R11 R(7,22) 2.4606 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0817 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.085 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5602 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0817 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.085 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3702 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4808 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.0651 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4808 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.0651 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3941 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.3941 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1917 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.5016 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0293 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.8824 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.5016 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.8827 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.0289 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.1724 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 120.137 calculate D2E/DX2 analytically ! ! A9 A(1,5,23) 123.458 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 116.608 calculate D2E/DX2 analytically ! ! A11 A(6,5,23) 83.0133 calculate D2E/DX2 analytically ! ! A12 A(9,5,23) 82.5938 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.1722 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 120.1381 calculate D2E/DX2 analytically ! ! A15 A(3,7,22) 123.4578 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 116.6075 calculate D2E/DX2 analytically ! ! A17 A(8,7,22) 83.012 calculate D2E/DX2 analytically ! ! A18 A(12,7,22) 82.594 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 110.6511 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 106.8387 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 112.4715 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7553 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.0761 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.7745 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.4714 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 110.6506 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 106.8394 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.0763 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 108.7745 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.7551 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 108.1731 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 126.9416 calculate D2E/DX2 analytically ! ! A33 A(19,15,23) 120.4966 calculate D2E/DX2 analytically ! ! A34 A(15,16,18) 108.173 calculate D2E/DX2 analytically ! ! A35 A(15,16,22) 126.9415 calculate D2E/DX2 analytically ! ! A36 A(18,16,22) 120.4965 calculate D2E/DX2 analytically ! ! A37 A(18,17,19) 110.7094 calculate D2E/DX2 analytically ! ! A38 A(16,18,17) 106.1188 calculate D2E/DX2 analytically ! ! A39 A(16,18,20) 131.3514 calculate D2E/DX2 analytically ! ! A40 A(17,18,20) 122.527 calculate D2E/DX2 analytically ! ! A41 A(15,19,17) 106.1188 calculate D2E/DX2 analytically ! ! A42 A(15,19,21) 131.3515 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 122.5269 calculate D2E/DX2 analytically ! ! A44 A(7,22,16) 65.0415 calculate D2E/DX2 analytically ! ! A45 A(5,23,15) 65.0407 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0009 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 165.6475 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -165.6498 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0014 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 3.4956 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 160.0171 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,23) -98.1542 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 169.067 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) -34.4114 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,23) 67.4173 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) -169.0671 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) 34.4104 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,22) -67.4194 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -3.4962 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) -160.0187 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,22) 98.1516 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 157.2556 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -86.8986 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) 32.3816 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -45.6414 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 70.2044 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) -170.5154 calculate D2E/DX2 analytically ! ! D23 D(23,5,9,10) 32.6866 calculate D2E/DX2 analytically ! ! D24 D(23,5,9,11) 148.5324 calculate D2E/DX2 analytically ! ! D25 D(23,5,9,12) -92.1874 calculate D2E/DX2 analytically ! ! D26 D(1,5,23,15) -5.9887 calculate D2E/DX2 analytically ! ! D27 D(6,5,23,15) -126.4956 calculate D2E/DX2 analytically ! ! D28 D(9,5,23,15) 115.4077 calculate D2E/DX2 analytically ! ! D29 D(3,7,12,9) -32.3725 calculate D2E/DX2 analytically ! ! D30 D(3,7,12,13) -157.2463 calculate D2E/DX2 analytically ! ! D31 D(3,7,12,14) 86.908 calculate D2E/DX2 analytically ! ! D32 D(8,7,12,9) 170.5234 calculate D2E/DX2 analytically ! ! D33 D(8,7,12,13) 45.6497 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,14) -70.196 calculate D2E/DX2 analytically ! ! D35 D(22,7,12,9) 92.1966 calculate D2E/DX2 analytically ! ! D36 D(22,7,12,13) -32.6772 calculate D2E/DX2 analytically ! ! D37 D(22,7,12,14) -148.5229 calculate D2E/DX2 analytically ! ! D38 D(3,7,22,16) 5.9944 calculate D2E/DX2 analytically ! ! D39 D(8,7,22,16) 126.5001 calculate D2E/DX2 analytically ! ! D40 D(12,7,22,16) -115.4035 calculate D2E/DX2 analytically ! ! D41 D(5,9,12,7) -0.006 calculate D2E/DX2 analytically ! ! D42 D(5,9,12,13) 124.634 calculate D2E/DX2 analytically ! ! D43 D(5,9,12,14) -118.1518 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,7) -124.6465 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,13) -0.0066 calculate D2E/DX2 analytically ! ! D46 D(10,9,12,14) 117.2077 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,7) 118.1391 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,13) -117.221 calculate D2E/DX2 analytically ! ! D49 D(11,9,12,14) -0.0067 calculate D2E/DX2 analytically ! ! D50 D(19,15,16,18) -0.0004 calculate D2E/DX2 analytically ! ! D51 D(19,15,16,22) 156.2228 calculate D2E/DX2 analytically ! ! D52 D(23,15,16,18) -156.2246 calculate D2E/DX2 analytically ! ! D53 D(23,15,16,22) -0.0014 calculate D2E/DX2 analytically ! ! D54 D(16,15,19,17) 5.0131 calculate D2E/DX2 analytically ! ! D55 D(16,15,19,21) -175.5998 calculate D2E/DX2 analytically ! ! D56 D(23,15,19,17) 163.0532 calculate D2E/DX2 analytically ! ! D57 D(23,15,19,21) -17.5597 calculate D2E/DX2 analytically ! ! D58 D(16,15,23,5) -111.6922 calculate D2E/DX2 analytically ! ! D59 D(19,15,23,5) 94.7022 calculate D2E/DX2 analytically ! ! D60 D(15,16,18,17) -5.0124 calculate D2E/DX2 analytically ! ! D61 D(15,16,18,20) 175.6004 calculate D2E/DX2 analytically ! ! D62 D(22,16,18,17) -163.0517 calculate D2E/DX2 analytically ! ! D63 D(22,16,18,20) 17.5612 calculate D2E/DX2 analytically ! ! D64 D(15,16,22,7) 111.691 calculate D2E/DX2 analytically ! ! D65 D(18,16,22,7) -94.7045 calculate D2E/DX2 analytically ! ! D66 D(19,17,18,16) 8.397 calculate D2E/DX2 analytically ! ! D67 D(19,17,18,20) -172.1486 calculate D2E/DX2 analytically ! ! D68 D(18,17,19,15) -8.3973 calculate D2E/DX2 analytically ! ! D69 D(18,17,19,21) 172.1484 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013664 2.760372 2.431353 2 1 0 2.549114 2.971982 3.335842 3 6 0 0.617541 2.771339 2.440250 4 1 0 0.097052 2.991230 3.351473 5 6 0 2.668232 2.775749 1.227089 6 1 0 3.728615 2.945494 1.209725 7 6 0 -0.052007 2.797148 1.244428 8 1 0 -1.109729 2.983531 1.240576 9 6 0 2.074823 2.059084 0.028064 10 1 0 2.461250 2.473092 -0.893506 11 1 0 2.416202 1.030334 0.076175 12 6 0 0.514724 2.071428 0.037964 13 1 0 0.123230 2.491695 -0.878621 14 1 0 0.157747 1.048197 0.090386 15 6 0 2.004577 4.792549 0.541970 16 6 0 0.634474 4.803340 0.550761 17 8 0 1.339875 5.785369 2.505381 18 6 0 0.186005 5.506306 1.774445 19 6 0 2.479730 5.488248 1.759720 20 8 0 -0.902269 5.808024 2.155042 21 8 0 3.577416 5.772759 2.126283 22 1 0 -0.011741 4.718954 -0.291665 23 1 0 2.638521 4.698060 -0.308666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072188 0.000000 3 C 1.396194 2.138532 0.000000 4 H 2.138532 2.452188 1.072188 0.000000 5 C 1.370747 2.121210 2.382669 3.342215 0.000000 6 H 2.113695 2.431522 3.350120 4.216329 1.074024 7 C 2.382675 3.342217 1.370749 2.121208 2.720379 8 H 3.350124 4.216326 2.113695 2.431515 3.783694 9 C 2.504264 3.464062 2.906823 3.978130 1.517697 10 H 3.367128 4.259577 3.821275 4.886486 2.152061 11 H 2.949903 3.796457 3.443128 4.466671 2.105849 12 C 2.906850 3.978158 2.504282 3.464076 2.558845 13 H 3.821237 4.886439 3.367113 4.259567 3.315379 14 H 3.443268 4.466830 2.949999 3.796544 3.252547 15 C 2.774814 3.378862 3.100424 3.844048 2.230988 16 C 3.100405 3.844008 2.774795 3.378839 2.950375 17 O 3.100013 3.172865 3.100062 3.172963 3.529358 18 C 3.363335 3.800664 2.847730 2.969939 3.730548 19 C 2.847739 2.969944 3.363400 3.800780 2.770717 20 O 4.226961 4.620549 3.407730 3.219381 4.775381 21 O 3.407765 3.219439 4.227050 4.620706 3.258409 22 H 3.918307 4.771655 3.413584 4.033524 3.642102 23 H 3.413617 4.033581 3.918310 4.771682 2.460631 6 7 8 9 10 6 H 0.000000 7 C 3.783691 0.000000 8 H 4.838592 1.074025 0.000000 9 C 2.217448 2.558845 3.530745 0.000000 10 H 2.500592 3.315454 4.191270 1.081674 0.000000 11 H 2.583641 3.252462 4.195593 1.084980 1.738925 12 C 3.530739 1.517699 2.217444 1.560180 2.194979 13 H 4.191172 2.152056 2.500618 2.194982 2.338141 14 H 4.195683 2.105859 2.583593 2.168169 2.881751 15 C 2.613391 2.950358 3.668719 2.782241 2.765687 16 C 3.668724 2.230972 2.613388 3.143049 3.294400 17 O 3.930610 3.529419 3.930723 4.534583 4.876586 18 C 4.407579 2.770759 2.885885 4.301258 4.636280 19 C 2.885793 3.730581 4.407645 3.862867 4.016356 20 O 5.525648 3.258456 2.976079 5.238479 5.632821 21 O 2.975965 4.775420 5.525721 4.522354 4.610071 22 H 4.403361 2.460597 2.562232 3.395715 3.394377 23 H 2.562284 3.642047 4.403310 2.719437 2.307368 11 12 13 14 15 11 H 0.000000 12 C 2.168169 0.000000 13 H 2.881828 1.081675 0.000000 14 H 2.258570 1.084980 1.738923 0.000000 15 C 3.813222 3.142958 3.294157 4.199391 0.000000 16 C 4.199448 2.782202 2.765539 3.813176 1.370174 17 O 5.447007 4.534576 4.876472 5.447056 2.298369 18 C 5.281309 3.862876 4.016289 4.765668 2.309902 19 C 4.765643 4.301204 4.636082 5.281319 1.480770 20 O 6.177399 4.522393 4.610075 5.295507 3.476053 21 O 5.295466 5.238417 5.632604 6.177418 2.438171 22 H 4.431268 2.719414 2.307253 3.694475 2.183094 23 H 3.694556 3.395566 3.394051 4.431138 1.065080 16 17 18 19 20 16 C 0.000000 17 O 2.298371 0.000000 18 C 1.480773 1.394116 0.000000 19 C 2.309903 1.394117 2.293843 0.000000 20 O 2.438173 2.269462 1.191733 3.420008 0.000000 21 O 3.476054 2.269463 3.420008 1.191734 4.479916 22 H 1.065080 3.284443 2.219873 3.317743 2.822319 23 H 2.183095 3.284445 3.317747 2.219872 4.454108 21 22 23 21 O 0.000000 22 H 4.454101 0.000000 23 H 2.822318 2.650399 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817336 -0.698043 1.433851 2 1 0 -0.273031 -1.226004 2.191860 3 6 0 -0.817369 0.698151 1.433809 4 1 0 -0.273102 1.226184 2.191794 5 6 0 -1.253893 -1.360175 0.315842 6 1 0 -1.093157 -2.419281 0.238456 7 6 0 -1.253930 1.360203 0.315751 8 1 0 -1.093240 2.419312 0.238315 9 6 0 -2.377793 -0.780120 -0.523079 10 1 0 -2.340871 -1.169177 -1.531688 11 1 0 -3.307911 -1.129265 -0.087007 12 6 0 -2.377765 0.780060 -0.523199 13 1 0 -2.340713 1.168963 -1.531863 14 1 0 -3.307922 1.129305 -0.087291 15 6 0 0.345331 -0.685083 -1.085599 16 6 0 0.345347 0.685091 -1.085597 17 8 0 2.002646 -0.000020 0.351933 18 6 0 1.455817 1.146910 -0.221729 19 6 0 1.455794 -1.146933 -0.221743 20 8 0 1.868843 2.239941 0.012624 21 8 0 1.868802 -2.239975 0.012593 22 1 0 -0.058779 1.325209 -1.834814 23 1 0 -0.058827 -1.325190 -1.834808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366192 0.8949766 0.6725106 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6814595724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\29.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610368229 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.93D-03 1.86D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.68D-11 2.28D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.17D-13 1.00D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.43D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 40 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.80D-02 9.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.22D-03 1.53D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 5.39D-05 1.40D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.24D-07 1.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.37D-09 9.22D-06. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.80D-11 7.18D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-13 5.02D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.14D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 470 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22312 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50187 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85107 -0.83643 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61813 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57134 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27711 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32987 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38871 0.41148 0.41332 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68662 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87236 0.92484 0.93679 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00622 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09029 1.10978 1.13459 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17332 1.20258 1.23271 Alpha virt. eigenvalues -- 1.27396 1.27413 1.27708 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41431 1.45458 1.49113 1.52615 Alpha virt. eigenvalues -- 1.59567 1.62064 1.69681 1.73427 1.77575 Alpha virt. eigenvalues -- 1.83151 1.87392 1.91083 1.91430 1.94419 Alpha virt. eigenvalues -- 1.94515 1.99510 2.03817 2.04683 2.09434 Alpha virt. eigenvalues -- 2.14132 2.16332 2.42470 2.46501 2.52187 Alpha virt. eigenvalues -- 2.61844 3.24363 3.57054 3.76554 3.94609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308965 0.401367 0.407285 -0.032207 0.439875 -0.037540 2 H 0.401367 0.395684 -0.032207 -0.001394 -0.035671 -0.001859 3 C 0.407285 -0.032207 5.308964 0.401367 -0.108419 0.003348 4 H -0.032207 -0.001394 0.401367 0.395686 0.002503 -0.000031 5 C 0.439875 -0.035671 -0.108419 0.002503 5.483388 0.395519 6 H -0.037540 -0.001859 0.003348 -0.000031 0.395519 0.412475 7 C -0.108417 0.002503 0.439875 -0.035672 -0.041160 0.000054 8 H 0.003348 -0.000031 -0.037540 -0.001859 0.000054 0.000001 9 C -0.103348 0.001771 0.010143 0.000025 0.266993 -0.031457 10 H 0.003981 -0.000021 -0.000346 0.000001 -0.046017 -0.000993 11 H -0.001003 -0.000041 0.000042 -0.000005 -0.051854 -0.001020 12 C 0.010143 0.000025 -0.103340 0.001771 -0.062007 0.002133 13 H -0.000346 0.000001 0.003980 -0.000021 0.002997 -0.000045 14 H 0.000042 -0.000005 -0.001001 -0.000041 0.003450 -0.000017 15 C -0.016644 0.000985 -0.030405 -0.000164 0.047417 -0.011959 16 C -0.030406 -0.000164 -0.016645 0.000985 -0.020853 0.000593 17 O 0.002774 -0.000208 0.002773 -0.000208 -0.000999 0.000036 18 C 0.002642 0.000058 -0.021878 0.000659 0.001843 -0.000045 19 C -0.021877 0.000659 0.002643 0.000058 -0.016329 0.001456 20 O 0.000119 0.000000 -0.001948 0.000295 0.000004 0.000000 21 O -0.001948 0.000295 0.000119 0.000000 -0.001872 0.002107 22 H 0.000050 0.000000 0.000214 -0.000006 0.000754 -0.000007 23 H 0.000214 -0.000006 0.000050 0.000000 -0.009061 -0.000102 7 8 9 10 11 12 1 C -0.108417 0.003348 -0.103348 0.003981 -0.001003 0.010143 2 H 0.002503 -0.000031 0.001771 -0.000021 -0.000041 0.000025 3 C 0.439875 -0.037540 0.010143 -0.000346 0.000042 -0.103340 4 H -0.035672 -0.001859 0.000025 0.000001 -0.000005 0.001771 5 C -0.041160 0.000054 0.266993 -0.046017 -0.051854 -0.062007 6 H 0.000054 0.000001 -0.031457 -0.000993 -0.001020 0.002133 7 C 5.483380 0.395521 -0.062007 0.002997 0.003450 0.266991 8 H 0.395521 0.412477 0.002133 -0.000045 -0.000017 -0.031458 9 C -0.062007 0.002133 5.441398 0.387064 0.396792 0.231157 10 H 0.002997 -0.000045 0.387064 0.495917 -0.026087 -0.037065 11 H 0.003450 -0.000017 0.396792 -0.026087 0.473365 -0.042563 12 C 0.266991 -0.031458 0.231157 -0.037065 -0.042563 5.441403 13 H -0.046020 -0.000992 -0.037065 -0.004337 0.002063 0.387063 14 H -0.051851 -0.001020 -0.042562 0.002062 -0.005571 0.396792 15 C -0.020854 0.000593 -0.031935 -0.003351 0.001583 -0.005438 16 C 0.047419 -0.011958 -0.005435 0.001097 0.000032 -0.031941 17 O -0.000999 0.000036 -0.000012 0.000000 0.000000 -0.000012 18 C -0.016328 0.001455 -0.000004 0.000000 0.000002 0.000390 19 C 0.001843 -0.000045 0.000390 0.000054 -0.000021 -0.000004 20 O -0.001871 0.002106 0.000000 0.000000 0.000000 0.000014 21 O 0.000004 0.000000 0.000014 0.000001 0.000000 0.000000 22 H -0.009063 -0.000102 -0.000225 -0.000145 0.000008 -0.001202 23 H 0.000754 -0.000007 -0.001202 0.002415 0.000019 -0.000225 13 14 15 16 17 18 1 C -0.000346 0.000042 -0.016644 -0.030406 0.002774 0.002642 2 H 0.000001 -0.000005 0.000985 -0.000164 -0.000208 0.000058 3 C 0.003980 -0.001001 -0.030405 -0.016645 0.002773 -0.021878 4 H -0.000021 -0.000041 -0.000164 0.000985 -0.000208 0.000659 5 C 0.002997 0.003450 0.047417 -0.020853 -0.000999 0.001843 6 H -0.000045 -0.000017 -0.011959 0.000593 0.000036 -0.000045 7 C -0.046020 -0.051851 -0.020854 0.047419 -0.000999 -0.016328 8 H -0.000992 -0.001020 0.000593 -0.011958 0.000036 0.001455 9 C -0.037065 -0.042562 -0.031935 -0.005435 -0.000012 -0.000004 10 H -0.004337 0.002062 -0.003351 0.001097 0.000000 0.000000 11 H 0.002063 -0.005571 0.001583 0.000032 0.000000 0.000002 12 C 0.387063 0.396792 -0.005438 -0.031941 -0.000012 0.000390 13 H 0.495925 -0.026088 0.001097 -0.003354 0.000000 0.000055 14 H -0.026088 0.473362 0.000032 0.001583 0.000000 -0.000021 15 C 0.001097 0.000032 6.011328 0.177626 -0.106653 -0.071517 16 C -0.003354 0.001583 0.177626 6.011332 -0.106654 0.140801 17 O 0.000000 0.000000 -0.106653 -0.106654 8.630487 0.189930 18 C 0.000055 -0.000021 -0.071517 0.140801 0.189930 4.384226 19 C 0.000000 0.000002 0.140803 -0.071516 0.189928 -0.082751 20 O 0.000001 0.000000 0.003747 -0.083328 -0.045231 0.576630 21 O 0.000000 0.000000 -0.083329 0.003747 -0.045231 -0.001265 22 H 0.002415 0.000019 -0.024389 0.388045 0.001387 -0.022230 23 H -0.000145 0.000008 0.388045 -0.024389 0.001387 0.002091 19 20 21 22 23 1 C -0.021877 0.000119 -0.001948 0.000050 0.000214 2 H 0.000659 0.000000 0.000295 0.000000 -0.000006 3 C 0.002643 -0.001948 0.000119 0.000214 0.000050 4 H 0.000058 0.000295 0.000000 -0.000006 0.000000 5 C -0.016329 0.000004 -0.001872 0.000754 -0.009061 6 H 0.001456 0.000000 0.002107 -0.000007 -0.000102 7 C 0.001843 -0.001871 0.000004 -0.009063 0.000754 8 H -0.000045 0.002106 0.000000 -0.000102 -0.000007 9 C 0.000390 0.000000 0.000014 -0.000225 -0.001202 10 H 0.000054 0.000000 0.000001 -0.000145 0.002415 11 H -0.000021 0.000000 0.000000 0.000008 0.000019 12 C -0.000004 0.000014 0.000000 -0.001202 -0.000225 13 H 0.000000 0.000001 0.000000 0.002415 -0.000145 14 H 0.000002 0.000000 0.000000 0.000019 0.000008 15 C 0.140803 0.003747 -0.083329 -0.024389 0.388045 16 C -0.071516 -0.083328 0.003747 0.388045 -0.024389 17 O 0.189928 -0.045231 -0.045231 0.001387 0.001387 18 C -0.082751 0.576630 -0.001265 -0.022230 0.002091 19 C 4.384226 -0.001265 0.576630 0.002091 -0.022230 20 O -0.001265 8.142072 -0.000001 -0.000965 -0.000002 21 O 0.576630 -0.000001 8.142075 -0.000002 -0.000965 22 H 0.002091 -0.000965 -0.000002 0.374427 -0.000081 23 H -0.022230 -0.000002 -0.000965 -0.000081 0.374428 Mulliken charges: 1 1 C -0.227072 2 H 0.268258 3 C -0.227074 4 H 0.268257 5 C -0.250556 6 H 0.267353 7 C -0.250551 8 H 0.267350 9 C -0.422629 10 H 0.222819 11 H 0.250826 12 C -0.422628 13 H 0.222816 14 H 0.250825 15 C -0.366618 16 C -0.366617 17 O -0.712532 18 C 0.915256 19 C 0.915257 20 O -0.590377 21 O -0.590380 22 H 0.289009 23 H 0.289007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041186 3 C 0.041183 5 C 0.016797 7 C 0.016800 9 C 0.051016 12 C 0.051013 15 C -0.077611 16 C -0.077608 17 O -0.712532 18 C 0.915256 19 C 0.915257 20 O -0.590377 21 O -0.590380 APT charges: 1 1 C -0.135089 2 H 0.078241 3 C -0.135087 4 H 0.078239 5 C -0.004764 6 H 0.038528 7 C -0.004778 8 H 0.038525 9 C 0.079826 10 H -0.005784 11 H -0.002771 12 C 0.079823 13 H -0.005785 14 H -0.002769 15 C -0.115524 16 C -0.115496 17 O -0.864706 18 C 1.195196 19 C 1.195213 20 O -0.769303 21 O -0.769310 22 H 0.073786 23 H 0.073788 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056848 3 C -0.056848 5 C 0.033764 7 C 0.033747 9 C 0.071271 12 C 0.071270 15 C -0.041736 16 C -0.041710 17 O -0.864706 18 C 1.195196 19 C 1.195213 20 O -0.769303 21 O -0.769310 Electronic spatial extent (au): = 1863.6023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3205 Y= 0.0001 Z= -2.2654 Tot= 6.7142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1150 YY= -85.0860 ZZ= -71.4835 XY= 0.0000 XZ= -0.4993 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5535 YY= -4.5245 ZZ= 9.0780 XY= 0.0000 XZ= -0.4993 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1262 YYY= 0.0012 ZZZ= 0.4080 XYY= -31.8129 XXY= -0.0004 XXZ= -12.6544 XZZ= 9.4477 YZZ= 0.0001 YYZ= -2.8853 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7179 YYYY= -860.8833 ZZZZ= -368.3760 XXXY= -0.0012 XXXZ= -4.7148 YYYX= 0.0005 YYYZ= -0.0006 ZZZX= 24.6948 ZZZY= 0.0007 XXYY= -394.5550 XXZZ= -276.8400 YYZZ= -179.7769 XXYZ= -0.0009 YYXZ= 2.3090 ZZXY= 0.0007 N-N= 8.246814595724D+02 E-N=-3.066514547612D+03 KE= 6.044487787155D+02 Exact polarizability: 93.870 0.000 108.792 0.028 0.000 82.188 Approx polarizability: 81.085 0.000 119.003 -0.670 0.000 88.446 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 --- -643.5162 -0.6137 -0.4610 -0.3138 -0.0005 -0.0003 Low frequencies --- 0.0004 64.9833 142.0378 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.7055110 27.4541305 8.8855787 Diagonal vibrational hyperpolarizability: -242.4812045 -0.0048241 9.3946623 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 -- -643.5162 64.9833 142.0378 Red. masses -- 7.6027 4.1869 7.2206 Frc consts -- 1.8550 0.0104 0.0858 IR Inten -- 36.5254 2.2396 0.6309 Raman Activ -- 83.7083 0.7505 2.3549 Depolar (P) -- 0.5920 0.7500 0.7500 Depolar (U) -- 0.7438 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.04 0.06 0.15 0.05 -0.07 0.09 0.04 2 1 0.21 0.00 -0.14 0.11 0.26 0.09 -0.15 0.08 0.09 3 6 -0.01 0.09 -0.04 -0.06 0.15 -0.05 0.07 0.09 -0.04 4 1 0.21 0.00 -0.14 -0.11 0.26 -0.09 0.15 0.08 -0.09 5 6 -0.25 -0.10 0.27 0.08 0.03 0.12 -0.12 0.06 0.07 6 1 -0.11 -0.06 0.11 0.16 0.04 0.19 -0.26 0.04 0.15 7 6 -0.25 0.10 0.27 -0.08 0.03 -0.12 0.12 0.06 -0.07 8 1 -0.11 0.06 0.11 -0.16 0.04 -0.19 0.26 0.04 -0.15 9 6 0.01 0.00 0.01 0.00 -0.11 0.13 -0.02 0.13 -0.03 10 1 0.12 -0.01 0.01 -0.09 -0.28 0.19 0.08 0.16 -0.03 11 1 -0.07 0.03 -0.14 0.05 -0.04 0.28 -0.07 0.14 -0.14 12 6 0.01 0.00 0.01 0.00 -0.11 -0.13 0.02 0.13 0.03 13 1 0.12 0.01 0.01 0.09 -0.28 -0.19 -0.08 0.16 0.03 14 1 -0.07 -0.03 -0.14 -0.05 -0.04 -0.28 0.07 0.14 0.14 15 6 0.26 0.11 -0.25 -0.02 0.06 -0.03 0.02 -0.17 0.04 16 6 0.26 -0.11 -0.25 0.02 0.06 0.03 -0.02 -0.17 -0.04 17 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 18 6 0.02 -0.01 0.00 0.02 -0.02 0.09 -0.12 -0.08 0.03 19 6 0.02 0.01 0.00 -0.02 -0.02 -0.09 0.12 -0.08 -0.03 20 8 -0.02 0.00 0.00 0.03 -0.05 0.18 -0.32 -0.02 0.15 21 8 -0.02 0.00 0.00 -0.03 -0.05 -0.18 0.32 -0.02 -0.15 22 1 -0.21 0.04 0.15 0.07 0.11 0.04 -0.02 -0.23 -0.08 23 1 -0.21 -0.04 0.15 -0.07 0.11 -0.04 0.02 -0.23 0.08 4 5 6 A A A Frequencies -- 152.4988 191.6945 200.5345 Red. masses -- 6.9913 14.8737 2.2416 Frc consts -- 0.0958 0.3220 0.0531 IR Inten -- 6.0883 1.0173 0.8965 Raman Activ -- 0.7453 0.2308 0.6878 Depolar (P) -- 0.2359 0.3736 0.7500 Depolar (U) -- 0.3817 0.5439 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 -0.10 0.08 0.00 -0.02 -0.01 -0.08 -0.01 2 1 0.35 0.00 -0.17 0.10 0.01 -0.04 0.01 -0.10 -0.03 3 6 0.25 0.00 -0.10 0.08 0.00 -0.02 0.01 -0.08 0.01 4 1 0.35 0.00 -0.17 0.10 -0.01 -0.04 -0.01 -0.10 0.03 5 6 0.14 0.01 -0.06 0.03 0.00 0.00 -0.09 -0.05 0.01 6 1 0.16 0.01 -0.09 0.00 -0.01 0.00 -0.12 -0.05 -0.03 7 6 0.14 -0.01 -0.06 0.03 0.00 0.00 0.09 -0.05 -0.01 8 1 0.16 -0.01 -0.09 0.00 0.01 0.00 0.12 -0.05 0.03 9 6 0.05 0.00 0.07 0.01 0.00 0.03 -0.13 0.02 0.13 10 1 -0.06 0.00 0.06 -0.02 0.00 0.03 -0.39 -0.14 0.18 11 1 0.10 0.00 0.17 0.02 0.00 0.06 -0.11 0.25 0.37 12 6 0.05 0.00 0.07 0.01 0.00 0.03 0.13 0.02 -0.13 13 1 -0.06 0.00 0.06 -0.02 0.00 0.03 0.39 -0.14 -0.18 14 1 0.10 0.00 0.17 0.02 0.00 0.06 0.11 0.25 -0.37 15 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 16 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 0.01 17 8 -0.17 0.00 0.06 -0.55 0.00 0.55 0.00 0.04 0.00 18 6 -0.11 0.01 0.01 -0.09 -0.01 0.05 0.00 0.03 0.00 19 6 -0.11 -0.01 0.01 -0.09 0.01 0.05 0.00 0.03 0.00 20 8 -0.23 0.02 0.16 0.24 -0.07 -0.28 -0.02 0.04 -0.01 21 8 -0.23 -0.02 0.16 0.24 0.07 -0.28 0.02 0.04 0.01 22 1 0.06 0.01 -0.17 0.08 -0.01 -0.10 0.01 0.02 0.01 23 1 0.06 -0.01 -0.17 0.08 0.01 -0.10 -0.01 0.02 -0.01 7 8 9 A A A Frequencies -- 260.7038 262.9746 405.2054 Red. masses -- 3.6169 3.9816 3.3764 Frc consts -- 0.1448 0.1622 0.3266 IR Inten -- 1.0017 4.2629 0.7859 Raman Activ -- 1.6008 4.9919 12.0010 Depolar (P) -- 0.7500 0.6498 0.4775 Depolar (U) -- 0.8571 0.7877 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 2 1 0.20 0.01 -0.15 -0.18 0.00 0.24 0.34 -0.01 -0.21 3 6 -0.11 0.01 0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 4 1 -0.20 0.01 0.15 -0.18 0.00 0.24 0.34 0.01 -0.21 5 6 0.19 0.09 -0.16 0.08 0.00 0.10 -0.10 -0.02 0.05 6 1 0.22 0.10 -0.23 0.11 0.00 0.12 -0.17 -0.03 0.09 7 6 -0.19 0.09 0.16 0.08 0.00 0.10 -0.10 0.02 0.05 8 1 -0.22 0.10 0.23 0.11 0.00 0.12 -0.17 0.03 0.09 9 6 0.00 0.08 0.06 0.23 0.00 -0.09 0.03 0.01 -0.11 10 1 -0.25 0.01 0.07 0.39 0.00 -0.08 0.22 0.01 -0.10 11 1 0.11 0.11 0.33 0.15 0.01 -0.26 -0.06 -0.01 -0.30 12 6 0.00 0.08 -0.06 0.23 0.00 -0.09 0.03 -0.01 -0.11 13 1 0.25 0.01 -0.07 0.40 0.00 -0.08 0.22 -0.01 -0.10 14 1 -0.11 0.11 -0.32 0.14 -0.01 -0.26 -0.06 0.01 -0.30 15 6 -0.03 -0.07 0.05 -0.04 0.01 -0.02 -0.09 0.01 0.16 16 6 0.03 -0.07 -0.05 -0.04 -0.01 -0.03 -0.09 -0.01 0.16 17 8 0.00 -0.04 0.00 -0.06 0.00 -0.02 0.05 0.00 0.02 18 6 -0.04 -0.05 -0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 19 6 0.04 -0.05 0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 20 8 -0.06 -0.04 -0.03 -0.10 0.02 -0.07 -0.03 0.02 -0.05 21 8 0.06 -0.04 0.03 -0.10 -0.02 -0.07 -0.03 -0.02 -0.05 22 1 -0.03 -0.08 -0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 23 1 0.03 -0.08 0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 10 11 12 A A A Frequencies -- 438.4201 492.1738 594.3343 Red. masses -- 9.3388 6.0671 5.4987 Frc consts -- 1.0576 0.8659 1.1444 IR Inten -- 13.0789 1.9508 1.4410 Raman Activ -- 1.2374 9.6673 2.2533 Depolar (P) -- 0.7460 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.07 -0.01 0.00 -0.06 0.18 -0.18 2 1 -0.09 0.01 0.01 -0.15 -0.06 0.02 0.00 0.04 -0.31 3 6 -0.06 0.00 -0.02 0.07 -0.01 0.00 0.06 0.18 0.18 4 1 -0.09 -0.01 0.01 0.15 -0.06 -0.02 0.00 0.04 0.31 5 6 0.04 0.00 -0.07 0.00 -0.01 -0.05 -0.11 0.06 -0.12 6 1 0.12 0.02 -0.12 0.00 -0.02 0.00 0.08 0.08 0.07 7 6 0.04 0.00 -0.07 0.00 -0.01 0.05 0.11 0.06 0.12 8 1 0.12 -0.02 -0.12 0.00 -0.02 0.00 -0.08 0.08 -0.07 9 6 -0.05 0.00 0.06 -0.03 -0.07 -0.02 -0.16 -0.20 -0.10 10 1 -0.20 0.00 0.06 -0.05 -0.06 -0.03 -0.20 -0.15 -0.13 11 1 0.02 0.00 0.21 -0.03 -0.07 -0.01 -0.18 -0.13 -0.08 12 6 -0.05 0.00 0.06 0.03 -0.07 0.02 0.16 -0.20 0.10 13 1 -0.20 0.00 0.06 0.05 -0.06 0.03 0.20 -0.15 0.13 14 1 0.02 0.00 0.21 0.03 -0.07 0.01 0.18 -0.13 0.08 15 6 0.18 0.03 0.08 -0.22 -0.04 0.30 -0.05 0.06 -0.05 16 6 0.18 -0.03 0.08 0.22 -0.04 -0.30 0.05 0.06 0.05 17 8 0.21 0.00 0.24 0.00 0.06 0.00 0.00 -0.06 0.00 18 6 0.08 0.01 0.09 0.12 0.07 -0.16 0.02 -0.05 0.03 19 6 0.08 -0.02 0.09 -0.12 0.07 0.16 -0.02 -0.05 -0.03 20 8 -0.25 0.22 -0.25 0.03 0.04 0.14 -0.08 0.00 -0.06 21 8 -0.25 -0.22 -0.25 -0.03 0.04 -0.14 0.08 0.00 0.06 22 1 0.27 0.01 0.07 0.19 -0.20 -0.41 0.09 0.16 0.11 23 1 0.27 -0.01 0.07 -0.19 -0.20 0.41 -0.09 0.16 -0.11 13 14 15 A A A Frequencies -- 618.4519 636.1745 649.6051 Red. masses -- 2.7263 5.6511 4.4131 Frc consts -- 0.6144 1.3475 1.0972 IR Inten -- 0.1339 0.0795 5.3500 Raman Activ -- 3.7691 13.8064 2.0713 Depolar (P) -- 0.7500 0.2680 0.7500 Depolar (U) -- 0.8571 0.4227 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 -0.10 0.12 0.03 0.20 -0.12 0.06 -0.02 2 1 0.48 0.07 -0.27 0.04 -0.20 0.09 -0.25 -0.02 0.02 3 6 -0.20 0.02 0.10 0.12 -0.03 0.20 0.12 0.06 0.02 4 1 -0.48 0.07 0.27 0.04 0.20 0.09 0.25 -0.02 -0.02 5 6 -0.10 -0.03 0.06 -0.03 0.29 0.02 0.01 0.04 -0.08 6 1 -0.03 -0.02 0.02 -0.17 0.27 0.05 0.02 0.03 0.03 7 6 0.10 -0.03 -0.06 -0.03 -0.29 0.02 -0.01 0.04 0.08 8 1 0.03 -0.02 -0.02 -0.17 -0.27 0.05 -0.02 0.03 -0.03 9 6 -0.04 0.01 -0.02 -0.16 0.06 -0.12 -0.04 -0.05 -0.02 10 1 0.14 0.05 -0.02 0.09 -0.02 -0.08 -0.19 -0.07 -0.02 11 1 -0.13 0.02 -0.21 -0.15 -0.11 -0.22 0.02 -0.02 0.14 12 6 0.04 0.01 0.02 -0.16 -0.06 -0.12 0.04 -0.05 0.02 13 1 -0.14 0.05 0.02 0.09 0.02 -0.08 0.19 -0.07 0.02 14 1 0.13 0.02 0.21 -0.15 0.11 -0.22 -0.02 -0.02 -0.14 15 6 0.05 -0.04 0.03 0.06 -0.02 -0.06 0.19 -0.12 -0.01 16 6 -0.05 -0.04 -0.03 0.06 0.02 -0.06 -0.19 -0.12 0.01 17 8 0.00 0.04 0.00 -0.03 0.00 0.01 0.00 0.10 0.00 18 6 -0.02 0.03 -0.04 0.04 0.05 -0.04 -0.15 0.09 -0.04 19 6 0.02 0.03 0.04 0.04 -0.05 -0.04 0.15 0.09 0.04 20 8 0.04 -0.01 0.04 0.00 0.07 0.01 0.13 -0.04 0.08 21 8 -0.04 -0.01 -0.04 0.00 -0.07 0.01 -0.13 -0.04 -0.08 22 1 -0.05 -0.14 -0.11 0.14 -0.01 -0.14 -0.38 -0.28 -0.03 23 1 0.05 -0.14 0.11 0.14 0.01 -0.14 0.38 -0.28 0.03 16 17 18 A A A Frequencies -- 684.5950 799.7544 816.0236 Red. masses -- 10.3716 8.4728 3.2287 Frc consts -- 2.8639 3.1929 1.2667 IR Inten -- 2.7260 15.0992 59.4200 Raman Activ -- 11.0796 0.5319 2.4660 Depolar (P) -- 0.1366 0.7500 0.3550 Depolar (U) -- 0.2404 0.8571 0.5240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 -0.01 -0.03 0.02 0.04 0.01 -0.01 2 1 -0.05 0.07 0.01 -0.03 -0.03 0.04 -0.22 -0.04 0.14 3 6 -0.02 0.00 -0.06 0.01 -0.03 -0.02 0.04 -0.01 -0.01 4 1 -0.05 -0.07 0.01 0.03 -0.03 -0.04 -0.22 0.04 0.14 5 6 -0.02 -0.11 0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 6 1 -0.11 -0.14 0.11 0.07 0.02 -0.09 -0.22 -0.05 0.12 7 6 -0.02 0.11 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 8 1 -0.11 0.14 0.11 -0.07 0.02 0.09 -0.22 0.05 0.12 9 6 0.04 -0.02 0.03 0.00 0.00 0.02 0.02 0.03 0.01 10 1 0.01 0.02 0.01 0.05 -0.02 0.02 -0.02 0.01 0.02 11 1 0.01 0.02 0.00 -0.03 0.00 -0.03 0.03 0.03 0.04 12 6 0.04 0.02 0.03 0.00 0.00 -0.02 0.02 -0.03 0.01 13 1 0.01 -0.02 0.01 -0.05 -0.02 -0.02 -0.02 -0.01 0.02 14 1 0.01 -0.02 0.00 0.03 0.00 0.03 0.03 -0.03 0.04 15 6 0.00 -0.05 0.05 0.13 0.36 0.14 0.04 -0.01 -0.04 16 6 0.00 0.05 0.05 -0.13 0.36 -0.14 0.04 0.01 -0.04 17 8 -0.23 0.00 -0.11 0.00 -0.03 0.00 0.05 0.00 -0.13 18 6 0.04 0.35 -0.07 -0.17 -0.04 -0.26 -0.18 0.04 0.20 19 6 0.04 -0.35 -0.07 0.17 -0.04 0.26 -0.18 -0.04 0.20 20 8 0.10 0.39 0.07 -0.08 -0.22 -0.01 0.05 0.01 -0.05 21 8 0.10 -0.39 0.07 0.08 -0.22 0.01 0.05 -0.01 -0.05 22 1 -0.21 -0.22 -0.07 -0.04 0.31 -0.24 0.42 -0.03 -0.29 23 1 -0.21 0.22 -0.07 0.04 0.31 0.24 0.42 0.03 -0.29 19 20 21 A A A Frequencies -- 832.0455 844.5750 862.1297 Red. masses -- 1.4307 7.7665 3.5178 Frc consts -- 0.5836 3.2640 1.5405 IR Inten -- 20.7653 0.2420 2.7096 Raman Activ -- 8.0260 13.4929 19.8597 Depolar (P) -- 0.2255 0.7500 0.0035 Depolar (U) -- 0.3680 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.03 0.00 0.02 -0.02 -0.04 0.00 -0.07 2 1 0.35 0.02 -0.22 -0.04 0.00 0.00 -0.08 -0.09 -0.11 3 6 -0.05 0.02 0.03 0.00 0.02 0.02 -0.04 0.00 -0.07 4 1 0.35 -0.02 -0.22 0.04 0.00 0.00 -0.08 0.09 -0.11 5 6 0.01 0.05 -0.01 0.01 0.01 -0.01 -0.08 0.16 -0.06 6 1 0.41 0.13 -0.29 0.00 0.01 -0.01 -0.31 0.14 -0.13 7 6 0.01 -0.05 -0.01 -0.01 0.01 0.01 -0.08 -0.16 -0.06 8 1 0.41 -0.13 -0.29 0.00 0.01 0.01 -0.31 -0.14 -0.13 9 6 0.00 -0.02 -0.01 0.03 0.00 0.00 0.15 0.20 0.10 10 1 0.00 -0.04 0.00 -0.04 -0.02 0.01 0.02 0.16 0.11 11 1 0.00 0.00 0.01 0.07 -0.01 0.08 0.18 0.21 0.16 12 6 0.00 0.02 -0.01 -0.03 0.00 0.00 0.15 -0.20 0.10 13 1 0.00 0.04 0.00 0.04 -0.02 -0.01 0.02 -0.16 0.11 14 1 0.00 0.00 0.01 -0.07 -0.01 -0.08 0.18 -0.21 0.16 15 6 0.02 0.03 0.01 0.15 -0.02 -0.19 0.00 0.02 0.01 16 6 0.02 -0.03 0.01 -0.15 -0.02 0.19 0.00 -0.02 0.01 17 8 0.00 0.00 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.00 18 6 -0.06 0.02 0.06 0.34 -0.04 -0.32 0.00 0.00 0.00 19 6 -0.06 -0.02 0.06 -0.34 -0.04 0.32 0.00 0.00 0.00 20 8 0.03 0.01 -0.01 -0.08 0.04 0.09 0.00 0.00 0.00 21 8 0.03 -0.01 -0.01 0.08 0.04 -0.09 0.00 0.00 0.00 22 1 -0.16 -0.01 0.12 -0.33 -0.05 0.27 -0.23 0.03 0.18 23 1 -0.16 0.01 0.12 0.33 -0.05 -0.27 -0.23 -0.03 0.18 22 23 24 A A A Frequencies -- 886.8683 932.1293 952.8905 Red. masses -- 1.2232 7.9001 1.7325 Frc consts -- 0.5668 4.0442 0.9268 IR Inten -- 24.0837 1.4349 7.0789 Raman Activ -- 5.7813 5.1567 3.1698 Depolar (P) -- 0.6536 0.6498 0.7500 Depolar (U) -- 0.7905 0.7878 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.11 2 1 0.11 0.06 -0.07 -0.01 -0.01 0.00 0.19 0.10 0.05 3 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 -0.11 4 1 0.11 -0.06 -0.07 -0.01 0.01 0.00 -0.19 0.10 -0.05 5 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.03 0.02 0.02 6 1 0.04 0.00 -0.08 -0.05 -0.01 0.03 0.48 0.11 -0.29 7 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.02 -0.02 8 1 0.04 0.00 -0.08 -0.05 0.01 0.03 -0.48 0.11 0.29 9 6 -0.02 0.03 0.08 -0.01 0.00 -0.01 -0.13 0.00 -0.03 10 1 0.35 0.33 -0.02 -0.09 -0.07 0.01 0.02 0.08 -0.06 11 1 -0.10 -0.24 -0.31 0.02 0.04 0.09 -0.21 0.04 -0.18 12 6 -0.02 -0.02 0.08 -0.01 0.00 -0.01 0.13 0.00 0.03 13 1 0.35 -0.33 -0.02 -0.09 0.07 0.01 -0.02 0.08 0.06 14 1 -0.10 0.24 -0.31 0.02 -0.04 0.09 0.21 0.04 0.18 15 6 0.00 -0.01 0.00 0.30 0.02 0.28 0.01 -0.02 -0.01 16 6 0.00 0.01 0.00 0.30 -0.02 0.28 -0.01 -0.02 0.01 17 8 0.00 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 0.00 18 6 0.01 0.00 -0.01 0.01 -0.07 -0.09 0.01 0.00 -0.01 19 6 0.01 0.00 -0.01 0.01 0.07 -0.09 -0.01 0.00 0.01 20 8 0.00 0.00 0.00 -0.07 -0.09 -0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.07 0.09 -0.03 0.00 0.00 0.00 22 1 0.21 -0.03 -0.15 0.38 -0.18 0.13 -0.02 -0.02 0.02 23 1 0.21 0.03 -0.15 0.38 0.18 0.13 0.02 -0.02 -0.02 25 26 27 A A A Frequencies -- 960.9817 962.0107 1014.0283 Red. masses -- 2.3714 1.2659 7.5563 Frc consts -- 1.2903 0.6902 4.5778 IR Inten -- 0.6061 69.5068 95.5902 Raman Activ -- 3.0548 10.5368 0.2221 Depolar (P) -- 0.7500 0.4152 0.7500 Depolar (U) -- 0.8571 0.5868 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.01 -0.04 0.01 0.03 0.02 -0.01 0.01 2 1 0.12 -0.20 -0.21 0.32 0.06 -0.19 0.02 -0.02 0.01 3 6 0.04 -0.07 -0.01 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 4 1 -0.12 -0.20 0.21 0.32 -0.06 -0.19 -0.02 -0.02 -0.01 5 6 -0.10 0.16 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 6 1 0.09 0.22 -0.31 -0.04 0.00 0.02 -0.05 0.03 -0.03 7 6 0.10 0.16 0.01 -0.05 0.00 0.01 0.01 0.03 0.00 8 1 -0.09 0.22 0.31 -0.04 0.00 0.02 0.05 0.03 0.03 9 6 0.08 -0.05 0.09 0.05 0.00 -0.01 0.00 -0.01 0.01 10 1 0.27 -0.21 0.16 -0.09 -0.17 0.05 0.06 -0.02 0.02 11 1 0.07 -0.17 0.00 0.03 0.20 0.12 -0.01 -0.04 -0.04 12 6 -0.08 -0.05 -0.09 0.05 0.00 -0.01 0.00 -0.01 -0.01 13 1 -0.27 -0.21 -0.16 -0.09 0.17 0.05 -0.06 -0.02 -0.02 14 1 -0.07 -0.17 0.00 0.03 -0.20 0.12 0.01 -0.04 0.04 15 6 0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.15 -0.05 -0.12 16 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.15 -0.05 0.12 17 8 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.54 0.00 18 6 0.01 0.00 0.02 0.02 0.00 -0.03 -0.01 -0.12 -0.03 19 6 -0.01 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.12 0.03 20 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 0.03 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 -0.03 22 1 0.04 -0.06 -0.08 0.37 -0.08 -0.32 0.26 0.27 0.34 23 1 -0.04 -0.06 0.08 0.37 0.08 -0.32 -0.26 0.27 -0.34 28 29 30 A A A Frequencies -- 1072.5330 1073.5364 1105.5283 Red. masses -- 2.8707 1.5566 2.1433 Frc consts -- 1.9456 1.0570 1.5434 IR Inten -- 9.6747 16.0399 30.9890 Raman Activ -- 8.8596 8.9931 0.0222 Depolar (P) -- 0.2971 0.7500 0.7500 Depolar (U) -- 0.4581 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 0.10 -0.05 0.03 -0.03 0.13 -0.05 0.04 2 1 0.04 -0.13 0.13 0.07 0.03 -0.12 -0.32 -0.11 0.32 3 6 0.05 0.12 0.10 0.05 0.03 0.03 -0.13 -0.05 -0.04 4 1 0.04 0.13 0.13 -0.07 0.03 0.12 0.32 -0.11 -0.32 5 6 0.01 -0.14 -0.02 -0.01 -0.06 0.02 0.01 0.11 0.00 6 1 0.04 -0.11 -0.44 0.28 -0.01 -0.09 -0.21 0.07 0.07 7 6 0.01 0.14 -0.02 0.01 -0.06 -0.02 -0.01 0.11 0.00 8 1 0.04 0.11 -0.44 -0.28 -0.01 0.09 0.21 0.07 -0.07 9 6 -0.04 0.18 -0.05 0.05 0.03 -0.02 -0.06 -0.04 -0.07 10 1 -0.19 0.24 -0.08 -0.15 0.03 -0.03 -0.10 -0.06 -0.07 11 1 -0.05 0.25 -0.03 0.10 0.06 0.12 -0.01 -0.06 0.03 12 6 -0.04 -0.18 -0.05 -0.05 0.03 0.02 0.06 -0.04 0.07 13 1 -0.19 -0.24 -0.08 0.15 0.03 0.03 0.10 -0.06 0.07 14 1 -0.05 -0.25 -0.03 -0.10 0.06 -0.12 0.01 -0.06 -0.03 15 6 -0.01 0.01 0.01 0.07 0.01 -0.01 0.07 0.02 0.00 16 6 -0.01 -0.01 0.01 -0.07 0.01 0.01 -0.07 0.02 0.00 17 8 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.03 0.00 18 6 0.01 0.00 -0.01 0.05 -0.03 0.04 0.04 -0.03 0.04 19 6 0.00 0.00 -0.01 -0.05 -0.03 -0.04 -0.04 -0.03 -0.04 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.08 -0.07 0.38 -0.15 -0.39 0.22 -0.14 -0.30 23 1 0.02 0.08 -0.07 -0.38 -0.15 0.39 -0.22 -0.14 0.30 31 32 33 A A A Frequencies -- 1119.9424 1148.3881 1164.4334 Red. masses -- 1.3557 1.5188 1.4038 Frc consts -- 1.0018 1.1801 1.1215 IR Inten -- 5.4758 0.3538 18.3361 Raman Activ -- 1.4158 0.9224 18.1413 Depolar (P) -- 0.1766 0.7500 0.3008 Depolar (U) -- 0.3002 0.8571 0.4624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 -0.03 -0.03 0.08 0.02 -0.02 0.01 2 1 0.33 0.14 -0.15 0.45 0.07 -0.18 -0.09 -0.10 0.04 3 6 -0.05 -0.01 0.03 0.03 -0.03 -0.08 0.02 0.02 0.01 4 1 0.33 -0.14 -0.15 -0.45 0.07 0.18 -0.09 0.10 0.04 5 6 0.07 -0.02 -0.02 0.00 0.04 0.00 -0.05 -0.01 -0.01 6 1 -0.30 -0.11 0.29 -0.24 -0.01 0.13 0.09 0.03 -0.20 7 6 0.07 0.02 -0.02 0.00 0.04 0.00 -0.05 0.01 -0.01 8 1 -0.30 0.11 0.29 0.24 -0.01 -0.13 0.09 -0.03 -0.20 9 6 -0.02 0.05 -0.02 0.02 -0.02 -0.10 0.02 -0.03 0.02 10 1 -0.08 0.12 -0.05 -0.25 -0.07 -0.08 0.04 -0.07 0.03 11 1 0.02 -0.03 0.01 0.14 0.03 0.20 -0.02 0.05 -0.01 12 6 -0.02 -0.05 -0.02 -0.02 -0.02 0.10 0.02 0.03 0.02 13 1 -0.08 -0.12 -0.05 0.25 -0.07 0.08 0.04 0.07 0.03 14 1 0.02 0.03 0.01 -0.14 0.03 -0.20 -0.02 -0.05 -0.01 15 6 0.02 -0.04 -0.02 0.01 0.02 0.03 -0.03 -0.07 -0.02 16 6 0.02 0.04 -0.02 -0.01 0.02 -0.03 -0.03 0.07 -0.02 17 8 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.05 0.00 -0.04 18 6 0.00 0.00 0.02 0.02 -0.02 0.02 0.05 -0.02 0.03 19 6 0.00 0.00 0.02 -0.02 -0.02 -0.02 0.05 0.02 0.03 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 -0.04 0.27 0.21 -0.17 -0.01 0.04 0.25 0.54 0.22 23 1 -0.04 -0.27 0.21 0.17 -0.01 -0.04 0.25 -0.54 0.22 34 35 36 A A A Frequencies -- 1167.2171 1181.8203 1186.0033 Red. masses -- 2.4005 1.8476 1.6199 Frc consts -- 1.9269 1.5204 1.3425 IR Inten -- 64.6875 1.5880 1.9314 Raman Activ -- 0.9659 9.7980 1.3206 Depolar (P) -- 0.7500 0.3942 0.7500 Depolar (U) -- 0.8571 0.5654 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 0.11 -0.07 -0.06 -0.01 0.02 2 1 -0.11 0.01 0.04 -0.08 0.37 0.15 0.23 0.03 -0.16 3 6 0.00 0.02 0.03 0.00 -0.11 -0.07 0.06 -0.01 -0.02 4 1 0.11 0.01 -0.04 -0.08 -0.37 0.15 -0.23 0.03 0.16 5 6 0.01 -0.03 -0.01 0.01 0.01 0.08 0.09 0.01 -0.05 6 1 0.06 -0.02 -0.05 0.42 0.07 0.11 -0.32 -0.08 0.24 7 6 -0.01 -0.03 0.01 0.01 -0.01 0.08 -0.09 0.01 0.05 8 1 -0.06 -0.02 0.05 0.42 -0.07 0.11 0.32 -0.08 -0.24 9 6 -0.02 0.01 0.05 -0.03 0.11 -0.03 -0.07 0.00 0.08 10 1 0.14 0.04 0.04 -0.07 0.08 -0.02 0.23 0.11 0.04 11 1 -0.07 -0.01 -0.08 -0.09 0.25 -0.04 -0.16 -0.09 -0.21 12 6 0.02 0.01 -0.05 -0.03 -0.11 -0.03 0.07 0.00 -0.08 13 1 -0.14 0.04 -0.04 -0.07 -0.08 -0.02 -0.23 0.11 -0.04 14 1 0.07 -0.01 0.08 -0.09 -0.25 -0.04 0.16 -0.09 0.21 15 6 0.05 0.05 0.12 -0.01 -0.01 0.00 0.04 0.01 -0.02 16 6 -0.05 0.05 -0.12 -0.01 0.01 0.00 -0.04 0.01 0.02 17 8 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 18 6 0.10 -0.09 0.12 0.01 -0.01 0.00 0.01 -0.01 0.00 19 6 -0.10 -0.09 -0.12 0.01 0.01 0.00 -0.01 -0.01 0.00 20 8 -0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.60 -0.14 0.02 0.09 0.10 0.01 0.20 -0.07 -0.19 23 1 0.60 -0.14 -0.02 0.09 -0.10 0.01 -0.20 -0.08 0.19 37 38 39 A A A Frequencies -- 1301.8239 1310.5216 1324.9109 Red. masses -- 1.2276 2.4305 1.4243 Frc consts -- 1.2257 2.4594 1.4731 IR Inten -- 1.7913 235.0741 84.2970 Raman Activ -- 12.0446 49.6274 2.6824 Depolar (P) -- 0.7500 0.2579 0.2462 Depolar (U) -- 0.8571 0.4100 0.3951 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.02 0.04 0.02 0.00 0.02 0.01 2 1 0.07 0.35 0.21 0.06 0.37 0.22 0.09 0.38 0.20 3 6 -0.01 0.04 -0.03 0.02 -0.04 0.02 0.00 -0.02 0.01 4 1 -0.07 0.35 -0.21 0.06 -0.37 0.22 0.09 -0.38 0.20 5 6 -0.03 -0.04 -0.06 -0.02 -0.01 -0.03 0.01 0.00 -0.01 6 1 -0.29 -0.06 -0.46 -0.18 -0.02 -0.31 -0.26 -0.02 -0.29 7 6 0.03 -0.04 0.06 -0.02 0.01 -0.03 0.01 0.00 -0.01 8 1 0.29 -0.06 0.46 -0.18 0.02 -0.31 -0.26 0.02 -0.29 9 6 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 10 1 0.02 -0.03 0.02 0.11 -0.19 0.08 0.14 -0.25 0.10 11 1 0.03 -0.09 0.00 -0.05 0.05 -0.04 -0.02 -0.02 -0.03 12 6 -0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 0.00 0.00 13 1 -0.02 -0.03 -0.02 0.11 0.19 0.08 0.14 0.25 0.10 14 1 -0.03 -0.09 0.00 -0.05 -0.05 -0.04 -0.02 0.02 -0.03 15 6 0.01 0.00 0.00 0.07 -0.05 0.03 -0.02 0.02 -0.03 16 6 -0.01 0.00 0.00 0.07 0.05 0.03 -0.02 -0.02 -0.03 17 8 0.00 0.00 0.00 0.09 0.00 0.08 -0.05 0.00 -0.05 18 6 0.00 0.00 0.00 -0.14 0.07 -0.12 0.08 -0.04 0.08 19 6 0.00 0.00 0.00 -0.14 -0.07 -0.12 0.08 0.04 0.08 20 8 0.00 0.00 0.00 0.02 -0.03 0.02 -0.01 0.01 -0.01 21 8 0.00 0.00 0.00 0.02 0.03 0.02 -0.01 -0.01 -0.01 22 1 0.05 -0.01 -0.03 0.02 0.18 0.16 -0.14 -0.14 -0.06 23 1 -0.05 -0.01 0.03 0.02 -0.18 0.16 -0.14 0.14 -0.06 40 41 42 A A A Frequencies -- 1381.9444 1411.6061 1430.0290 Red. masses -- 1.1093 1.7968 1.0827 Frc consts -- 1.2482 2.1095 1.3045 IR Inten -- 4.0233 17.9463 1.2361 Raman Activ -- 10.0138 39.6945 5.5583 Depolar (P) -- 0.6897 0.2820 0.7500 Depolar (U) -- 0.8164 0.4400 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.04 0.07 0.07 0.01 0.00 0.01 2 1 -0.02 -0.16 -0.09 0.05 0.13 0.10 0.00 -0.03 -0.01 3 6 -0.01 0.01 0.00 0.04 -0.07 0.07 -0.01 0.00 -0.01 4 1 -0.02 0.16 -0.09 0.05 -0.13 0.10 0.00 -0.03 0.01 5 6 0.03 -0.01 -0.03 -0.08 0.00 -0.07 -0.02 0.00 0.02 6 1 0.01 -0.03 0.14 0.02 0.00 0.04 0.03 0.01 0.01 7 6 0.03 0.01 -0.03 -0.08 0.00 -0.07 0.02 0.00 -0.02 8 1 0.01 0.03 0.14 0.02 0.00 0.04 -0.03 0.01 -0.01 9 6 -0.02 0.00 0.04 0.05 -0.09 0.02 -0.03 0.00 0.04 10 1 0.18 -0.22 0.13 -0.26 0.44 -0.19 -0.13 0.45 -0.13 11 1 -0.30 0.43 -0.23 -0.12 0.25 -0.09 0.18 -0.45 0.12 12 6 -0.02 0.00 0.04 0.05 0.09 0.02 0.03 0.00 -0.04 13 1 0.18 0.22 0.13 -0.26 -0.44 -0.19 0.14 0.45 0.13 14 1 -0.30 -0.43 -0.23 -0.12 -0.25 -0.09 -0.18 -0.45 -0.12 15 6 0.02 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.01 0.01 16 6 0.02 0.01 -0.01 0.02 0.03 -0.02 0.00 -0.01 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 -0.09 -0.04 0.01 -0.18 -0.10 -0.02 0.00 0.06 0.04 23 1 -0.09 0.04 0.01 -0.18 0.10 -0.02 0.00 0.06 -0.04 43 44 45 A A A Frequencies -- 1456.9903 1517.2716 1533.1930 Red. masses -- 1.6117 1.3734 1.4123 Frc consts -- 2.0158 1.8629 1.9561 IR Inten -- 0.0003 5.6824 2.7764 Raman Activ -- 0.5616 0.2048 0.5699 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.06 -0.01 2 1 0.01 0.02 0.01 -0.02 -0.11 -0.04 0.09 0.42 0.26 3 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.06 0.01 4 1 -0.01 0.02 -0.01 0.02 -0.11 0.04 -0.09 0.42 -0.26 5 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.07 0.02 -0.08 6 1 0.02 0.00 0.00 -0.09 0.02 -0.11 0.25 0.03 0.39 7 6 0.01 0.00 0.00 0.00 0.02 0.00 0.07 0.02 0.08 8 1 -0.02 0.00 0.00 0.09 0.02 0.11 -0.25 0.03 -0.39 9 6 0.01 -0.01 0.01 0.07 -0.09 0.05 0.04 -0.01 0.03 10 1 -0.03 0.08 -0.03 -0.21 0.40 -0.15 -0.03 0.07 0.00 11 1 0.02 -0.03 0.01 -0.20 0.41 -0.14 -0.03 0.06 -0.05 12 6 -0.01 -0.01 -0.01 -0.07 -0.09 -0.05 -0.04 -0.01 -0.03 13 1 0.03 0.08 0.03 0.21 0.40 0.15 0.03 0.07 0.00 14 1 -0.02 -0.03 -0.01 0.20 0.41 0.14 0.03 0.06 0.05 15 6 -0.10 0.07 -0.10 0.01 0.00 0.01 0.01 0.00 0.01 16 6 0.10 0.07 0.10 -0.01 0.00 -0.01 -0.01 0.00 -0.01 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.26 -0.58 -0.24 0.01 0.02 0.01 0.02 0.02 0.00 23 1 0.26 -0.58 0.24 -0.01 0.02 -0.01 -0.02 0.02 0.00 46 47 48 A A A Frequencies -- 1549.1821 1606.6255 1653.2247 Red. masses -- 2.4011 1.7331 1.1183 Frc consts -- 3.3952 2.6357 1.8009 IR Inten -- 40.8362 5.1474 7.5781 Raman Activ -- 84.5680 2.3581 19.2123 Depolar (P) -- 0.3087 0.7365 0.7500 Depolar (U) -- 0.4717 0.8483 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.04 0.02 -0.09 0.03 0.01 0.02 0.03 2 1 0.02 0.18 0.12 0.10 0.25 0.24 -0.01 -0.10 -0.03 3 6 -0.01 0.08 -0.04 0.02 0.09 0.03 -0.01 0.02 -0.03 4 1 0.02 -0.18 0.12 0.10 -0.25 0.24 0.01 -0.10 0.03 5 6 0.06 0.06 0.03 -0.07 0.00 -0.11 0.00 -0.01 -0.02 6 1 -0.21 0.04 -0.07 0.28 0.00 0.44 0.02 -0.01 0.03 7 6 0.06 -0.06 0.03 -0.07 0.00 -0.11 0.00 -0.01 0.02 8 1 -0.21 -0.04 -0.07 0.28 0.00 0.44 -0.02 -0.01 -0.03 9 6 0.00 -0.07 0.01 0.01 0.03 0.01 0.04 0.04 0.03 10 1 -0.08 0.24 -0.11 0.09 -0.15 0.09 -0.44 -0.21 0.08 11 1 -0.17 0.31 -0.07 0.07 -0.11 0.02 -0.10 -0.24 -0.42 12 6 0.00 0.07 0.01 0.01 -0.03 0.01 -0.03 0.04 -0.03 13 1 -0.08 -0.24 -0.11 0.09 0.15 0.09 0.44 -0.21 -0.08 14 1 -0.17 -0.31 -0.07 0.07 0.11 0.02 0.10 -0.24 0.42 15 6 -0.04 0.19 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 16 6 -0.04 -0.19 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.32 0.15 0.13 0.04 0.03 0.05 -0.01 0.00 0.00 23 1 0.32 -0.15 0.13 0.04 -0.03 0.05 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1661.4138 1685.2079 1721.6711 Red. masses -- 2.7356 1.2839 2.9330 Frc consts -- 4.4490 2.1482 5.1222 IR Inten -- 12.8185 4.9455 12.9220 Raman Activ -- 16.8097 18.4931 7.8269 Depolar (P) -- 0.5643 0.6609 0.7500 Depolar (U) -- 0.7215 0.7958 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.18 0.07 0.01 0.07 0.03 0.08 0.11 0.17 2 1 -0.05 -0.23 -0.17 -0.01 -0.08 -0.06 -0.01 -0.46 -0.13 3 6 0.02 -0.18 0.07 0.01 -0.07 0.03 -0.08 0.11 -0.17 4 1 -0.05 0.23 -0.17 -0.01 0.08 -0.06 0.01 -0.46 0.13 5 6 -0.02 -0.07 -0.05 -0.02 -0.03 -0.03 -0.09 -0.07 -0.16 6 1 0.00 -0.07 -0.07 0.00 -0.04 -0.01 0.16 -0.09 0.20 7 6 -0.02 0.07 -0.05 -0.02 0.03 -0.03 0.09 -0.07 0.16 8 1 0.00 0.07 -0.07 0.00 0.04 -0.01 -0.16 -0.09 -0.20 9 6 0.03 0.05 0.02 -0.04 -0.01 -0.03 0.00 0.01 0.01 10 1 -0.26 -0.24 0.10 0.47 0.15 -0.05 0.27 0.00 0.03 11 1 -0.03 -0.25 -0.29 0.12 0.18 0.42 0.06 0.06 0.17 12 6 0.03 -0.05 0.02 -0.04 0.01 -0.03 0.00 0.01 -0.01 13 1 -0.26 0.24 0.10 0.47 -0.15 -0.05 -0.27 0.00 -0.03 14 1 -0.03 0.25 -0.29 0.12 -0.18 0.42 -0.06 0.06 -0.17 15 6 -0.01 0.17 -0.01 0.00 0.05 -0.01 0.01 0.00 0.00 16 6 -0.01 -0.17 -0.01 0.00 -0.05 -0.01 -0.01 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.07 0.15 0.01 0.01 0.05 0.03 0.00 -0.02 23 1 0.12 -0.07 0.15 0.01 -0.01 0.05 -0.03 0.00 0.02 52 53 54 A A A Frequencies -- 1980.1422 2064.6763 3203.9843 Red. masses -- 12.7501 12.3290 1.0681 Frc consts -- 29.4548 30.9657 6.4600 IR Inten -- 655.9936 253.2818 14.9395 Raman Activ -- 21.6742 81.6311 53.2435 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2623 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 1 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 0.02 0.00 7 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 8 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 10 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.06 -0.19 11 1 -0.01 0.01 -0.01 0.01 -0.02 0.00 -0.58 -0.20 0.28 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 13 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.06 0.19 14 1 0.01 0.01 0.01 0.01 0.02 0.00 0.58 -0.20 -0.28 15 6 0.02 -0.06 0.02 -0.04 0.05 -0.02 0.00 0.00 0.00 16 6 -0.02 -0.06 -0.02 -0.04 -0.05 -0.02 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 18 6 0.24 0.51 0.15 0.20 0.54 0.12 0.00 0.00 0.00 19 6 -0.24 0.51 -0.15 0.20 -0.54 0.12 0.00 0.00 0.00 20 8 -0.14 -0.34 -0.08 -0.12 -0.31 -0.07 0.00 0.00 0.00 21 8 0.14 -0.34 0.08 -0.12 0.31 -0.07 0.00 0.00 0.00 22 1 0.06 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 23 1 -0.06 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.1097 3245.7298 3268.1054 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5140 6.7914 6.9139 IR Inten -- 28.1770 8.5015 26.9948 Raman Activ -- 207.1794 32.5650 78.9719 Depolar (P) -- 0.1380 0.7500 0.7168 Depolar (U) -- 0.2425 0.8571 0.8350 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 1 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 1 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 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 9 6 -0.04 -0.02 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 10 1 -0.03 0.09 0.26 -0.03 0.24 0.64 -0.03 0.23 0.61 11 1 0.56 0.19 -0.27 -0.16 -0.06 0.06 -0.23 -0.09 0.10 12 6 -0.04 0.02 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 13 1 -0.03 -0.09 0.26 0.03 0.24 -0.64 -0.03 -0.23 0.61 14 1 0.56 -0.19 -0.27 0.16 -0.06 -0.06 -0.23 0.09 0.10 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 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 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 23 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 58 59 60 A A A Frequencies -- 3351.6417 3355.8783 3369.9712 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1926 7.2221 7.3133 IR Inten -- 0.6018 0.6191 5.4125 Raman Activ -- 18.0589 98.1252 28.4843 Depolar (P) -- 0.7500 0.5645 0.7500 Depolar (U) -- 0.8571 0.7216 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.04 2 1 0.22 -0.21 0.31 0.14 -0.14 0.19 -0.28 0.27 -0.40 3 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 4 1 -0.22 -0.22 -0.31 0.14 0.14 0.19 0.28 0.27 0.40 5 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.04 -0.01 6 1 -0.08 0.54 0.04 -0.10 0.64 0.05 -0.06 0.43 0.04 7 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.04 0.01 8 1 0.08 0.55 -0.04 -0.10 -0.64 0.05 0.06 0.43 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 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 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 23 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 61 62 63 A A A Frequencies -- 3384.8312 3454.8337 3473.2045 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6700 7.8209 IR Inten -- 3.2190 0.5703 2.0917 Raman Activ -- 150.1934 43.0008 76.3379 Depolar (P) -- 0.1576 0.7500 0.1333 Depolar (U) -- 0.2722 0.8571 0.2353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.03 0.04 0.04 0.02 0.04 0.04 16 6 0.00 0.00 0.00 -0.03 0.04 -0.04 0.02 -0.04 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 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 0.00 0.00 0.00 0.28 -0.42 0.49 -0.28 0.42 -0.49 23 1 0.00 0.00 0.00 -0.28 -0.42 -0.49 -0.28 -0.42 -0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 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: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.415502016.523422683.58757 X 0.99983 0.00000 0.01856 Y 0.00000 1.00000 0.00000 Z -0.01856 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03228 Rotational constants (GHZ): 1.23662 0.89498 0.67251 1 imaginary frequencies ignored. Zero-point vibrational energy 513191.7 (Joules/Mol) 122.65576 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.50 204.36 219.41 275.81 288.52 (Kelvin) 375.09 378.36 583.00 630.79 708.13 855.11 889.81 915.31 934.64 984.98 1150.67 1174.07 1197.13 1215.15 1240.41 1276.00 1341.12 1371.00 1382.64 1384.12 1458.96 1543.13 1544.58 1590.61 1611.35 1652.27 1675.36 1679.36 1700.37 1706.39 1873.03 1885.55 1906.25 1988.31 2030.98 2057.49 2096.28 2183.01 2205.92 2228.92 2311.57 2378.62 2390.40 2424.64 2477.10 2848.98 2970.60 4609.81 4637.33 4669.88 4702.07 4822.26 4828.35 4848.63 4870.01 4970.73 4997.16 Zero-point correction= 0.195464 (Hartree/Particle) Thermal correction to Energy= 0.204890 Thermal correction to Enthalpy= 0.205835 Thermal correction to Gibbs Free Energy= 0.160236 Sum of electronic and zero-point Energies= -605.414904 Sum of electronic and thermal Energies= -605.405478 Sum of electronic and thermal Enthalpies= -605.404534 Sum of electronic and thermal Free Energies= -605.450132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.571 36.965 95.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.793 31.003 24.086 Vibration 1 0.597 1.971 4.300 Vibration 2 0.616 1.911 2.776 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198046D-73 -73.703234 -169.707967 Total V=0 0.159939D+17 16.203954 37.310982 Vib (Bot) 0.210793D-87 -87.676145 -201.881784 Vib (Bot) 1 0.317586D+01 0.501862 1.155580 Vib (Bot) 2 0.143077D+01 0.155569 0.358212 Vib (Bot) 3 0.132868D+01 0.123419 0.284184 Vib (Bot) 4 0.104341D+01 0.018456 0.042497 Vib (Bot) 5 0.994116D+00 -0.002563 -0.005901 Vib (Bot) 6 0.744770D+00 -0.127978 -0.294680 Vib (Bot) 7 0.737510D+00 -0.132232 -0.304476 Vib (Bot) 8 0.438184D+00 -0.358343 -0.825115 Vib (Bot) 9 0.394800D+00 -0.403623 -0.929376 Vib (Bot) 10 0.336245D+00 -0.473344 -1.089914 Vib (Bot) 11 0.252702D+00 -0.597392 -1.375546 Vib (Bot) 12 0.236849D+00 -0.625529 -1.440333 Vib (V=0) 0.170232D+03 2.231042 5.137165 Vib (V=0) 1 0.371498D+01 0.569957 1.312374 Vib (V=0) 2 0.201562D+01 0.304408 0.700926 Vib (V=0) 3 0.191964D+01 0.283220 0.652139 Vib (V=0) 4 0.165703D+01 0.219330 0.505025 Vib (V=0) 5 0.161277D+01 0.207574 0.477956 Vib (V=0) 6 0.139704D+01 0.145209 0.334356 Vib (V=0) 7 0.139102D+01 0.143334 0.330039 Vib (V=0) 8 0.116484D+01 0.066264 0.152579 Vib (V=0) 9 0.113708D+01 0.055790 0.128461 Vib (V=0) 10 0.110255D+01 0.042396 0.097622 Vib (V=0) 11 0.106023D+01 0.025400 0.058486 Vib (V=0) 12 0.105326D+01 0.022536 0.051891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100599D+07 6.002595 13.821487 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001704 0.000000399 0.000000915 2 1 -0.000000059 0.000000005 -0.000000083 3 6 0.000000701 -0.000000058 0.000000435 4 1 0.000000020 -0.000000029 -0.000000050 5 6 0.000002608 -0.000000613 -0.000000962 6 1 -0.000000013 -0.000000315 0.000000122 7 6 -0.000000956 -0.000000270 -0.000000400 8 1 0.000000052 -0.000000023 0.000000195 9 6 -0.000002127 -0.000000789 -0.000000754 10 1 -0.000000399 0.000000482 0.000000095 11 1 -0.000000699 -0.000000227 -0.000000084 12 6 0.000001450 -0.000001407 -0.000000491 13 1 0.000000467 -0.000000385 -0.000000150 14 1 0.000000711 -0.000000412 0.000000392 15 6 0.000001311 -0.000000078 0.000001330 16 6 -0.000001240 0.000000927 0.000001306 17 8 0.000000034 0.000000308 0.000000129 18 6 -0.000000016 0.000000681 -0.000000376 19 6 -0.000000052 0.000000882 0.000000080 20 8 -0.000000168 -0.000000067 0.000000107 21 8 0.000000169 -0.000000067 0.000000208 22 1 0.000000068 0.000000603 -0.000000891 23 1 -0.000000156 0.000000453 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000000742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002103 RMS 0.000000586 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07605 0.00138 0.00770 0.01349 0.01360 Eigenvalues --- 0.01560 0.01593 0.01807 0.01998 0.02152 Eigenvalues --- 0.02572 0.02677 0.03053 0.03427 0.03806 Eigenvalues --- 0.04208 0.04648 0.04783 0.05348 0.07194 Eigenvalues --- 0.07404 0.07635 0.08083 0.08715 0.08815 Eigenvalues --- 0.09315 0.09712 0.11245 0.11894 0.12860 Eigenvalues --- 0.13283 0.14305 0.14860 0.15845 0.18109 Eigenvalues --- 0.20562 0.22421 0.23827 0.23880 0.25872 Eigenvalues --- 0.26791 0.27780 0.30018 0.30032 0.34186 Eigenvalues --- 0.36339 0.36770 0.37240 0.37609 0.37713 Eigenvalues --- 0.38041 0.38517 0.39806 0.39849 0.40167 Eigenvalues --- 0.40263 0.41675 0.45813 0.49606 0.52056 Eigenvalues --- 0.53113 1.01401 1.02827 Eigenvectors required to have negative eigenvalues: R11 R8 A44 A45 D51 1 -0.36343 -0.36343 -0.23075 -0.23074 -0.21583 D52 D63 D57 R2 R17 1 0.21581 0.18110 -0.18110 -0.17575 0.17448 Angle between quadratic step and forces= 80.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R2 2.63842 0.00000 0.00000 0.00000 0.00000 2.63842 R3 2.59034 0.00000 0.00000 0.00001 0.00001 2.59034 R4 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R5 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R6 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R7 2.86803 0.00000 0.00000 0.00000 0.00000 2.86804 R8 4.64992 0.00000 0.00000 -0.00001 -0.00001 4.64991 R9 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R10 2.86803 0.00000 0.00000 0.00000 0.00000 2.86804 R11 4.64985 0.00000 0.00000 0.00006 0.00006 4.64991 R12 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R13 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R14 2.94831 0.00000 0.00000 -0.00001 -0.00001 2.94830 R15 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R16 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R17 2.58925 0.00000 0.00000 0.00000 0.00000 2.58926 R18 2.79825 0.00000 0.00000 0.00000 0.00000 2.79825 R19 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R20 2.79826 0.00000 0.00000 0.00000 0.00000 2.79825 R21 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R22 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R23 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R24 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R25 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 A1 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A2 2.09491 0.00000 0.00000 0.00000 0.00000 2.09490 A3 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A4 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A5 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.07995 0.00000 0.00000 0.00000 0.00000 2.07995 A8 2.09679 0.00000 0.00000 0.00001 0.00001 2.09679 A9 2.15475 0.00000 0.00000 -0.00001 -0.00001 2.15474 A10 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A11 1.44885 0.00000 0.00000 0.00000 0.00000 1.44885 A12 1.44153 0.00000 0.00000 0.00001 0.00001 1.44155 A13 2.07995 0.00000 0.00000 0.00000 0.00000 2.07995 A14 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09679 A15 2.15474 0.00000 0.00000 -0.00001 -0.00001 2.15474 A16 2.03519 0.00000 0.00000 0.00001 0.00001 2.03519 A17 1.44883 0.00000 0.00000 0.00002 0.00002 1.44885 A18 1.44154 0.00000 0.00000 0.00001 0.00001 1.44155 A19 1.93123 0.00000 0.00000 0.00000 0.00000 1.93122 A20 1.86469 0.00000 0.00000 0.00001 0.00001 1.86469 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 1.86323 0.00000 0.00000 0.00000 0.00000 1.86323 A23 1.93864 0.00000 0.00000 0.00000 0.00000 1.93864 A24 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A25 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A26 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A27 1.86470 0.00000 0.00000 -0.00001 -0.00001 1.86469 A28 1.93865 0.00000 0.00000 0.00000 0.00000 1.93864 A29 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A30 1.86323 0.00000 0.00000 0.00001 0.00001 1.86323 A31 1.88798 0.00000 0.00000 0.00000 0.00000 1.88798 A32 2.21555 0.00000 0.00000 -0.00001 -0.00001 2.21554 A33 2.10306 0.00000 0.00000 0.00000 0.00000 2.10306 A34 1.88797 0.00000 0.00000 0.00000 0.00000 1.88798 A35 2.21555 0.00000 0.00000 -0.00001 -0.00001 2.21554 A36 2.10306 0.00000 0.00000 0.00000 0.00000 2.10306 A37 1.93224 0.00000 0.00000 0.00000 0.00000 1.93225 A38 1.85212 0.00000 0.00000 0.00000 0.00000 1.85212 A39 2.29251 0.00000 0.00000 0.00000 0.00000 2.29252 A40 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A41 1.85212 0.00000 0.00000 0.00000 0.00000 1.85212 A42 2.29252 0.00000 0.00000 0.00000 0.00000 2.29252 A43 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A44 1.13519 0.00000 0.00000 -0.00001 -0.00001 1.13517 A45 1.13517 0.00000 0.00000 0.00000 0.00000 1.13517 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 2.89109 0.00000 0.00000 0.00002 0.00002 2.89112 D3 -2.89113 0.00000 0.00000 0.00002 0.00002 -2.89112 D4 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.06101 0.00000 0.00000 0.00001 0.00001 0.06102 D6 2.79283 0.00000 0.00000 0.00001 0.00001 2.79284 D7 -1.71311 0.00000 0.00000 0.00002 0.00002 -1.71309 D8 2.95078 0.00000 0.00000 0.00001 0.00001 2.95078 D9 -0.60059 0.00000 0.00000 0.00001 0.00001 -0.60058 D10 1.17665 0.00000 0.00000 0.00002 0.00002 1.17668 D11 -2.95078 0.00000 0.00000 0.00000 0.00000 -2.95078 D12 0.60057 0.00000 0.00000 0.00001 0.00001 0.60058 D13 -1.17669 0.00000 0.00000 0.00001 0.00001 -1.17668 D14 -0.06102 0.00000 0.00000 0.00000 0.00000 -0.06102 D15 -2.79285 0.00000 0.00000 0.00002 0.00002 -2.79284 D16 1.71307 0.00000 0.00000 0.00002 0.00002 1.71309 D17 2.74463 0.00000 0.00000 -0.00008 -0.00008 2.74455 D18 -1.51667 0.00000 0.00000 -0.00008 -0.00008 -1.51675 D19 0.56517 0.00000 0.00000 -0.00008 -0.00008 0.56509 D20 -0.79659 0.00000 0.00000 -0.00008 -0.00008 -0.79667 D21 1.22530 0.00000 0.00000 -0.00008 -0.00008 1.22522 D22 -2.97606 0.00000 0.00000 -0.00008 -0.00008 -2.97613 D23 0.57049 0.00000 0.00000 -0.00008 -0.00008 0.57041 D24 2.59238 0.00000 0.00000 -0.00007 -0.00007 2.59231 D25 -1.60897 0.00000 0.00000 -0.00007 -0.00007 -1.60905 D26 -0.10452 0.00000 0.00000 -0.00005 -0.00005 -0.10457 D27 -2.20777 0.00000 0.00000 -0.00004 -0.00004 -2.20780 D28 2.01424 0.00000 0.00000 -0.00003 -0.00003 2.01421 D29 -0.56501 0.00000 0.00000 -0.00008 -0.00008 -0.56509 D30 -2.74447 0.00000 0.00000 -0.00008 -0.00008 -2.74455 D31 1.51683 0.00000 0.00000 -0.00009 -0.00009 1.51675 D32 2.97620 0.00000 0.00000 -0.00006 -0.00006 2.97613 D33 0.79674 0.00000 0.00000 -0.00007 -0.00007 0.79667 D34 -1.22515 0.00000 0.00000 -0.00007 -0.00007 -1.22522 D35 1.60913 0.00000 0.00000 -0.00009 -0.00009 1.60905 D36 -0.57032 0.00000 0.00000 -0.00009 -0.00009 -0.57041 D37 -2.59221 0.00000 0.00000 -0.00009 -0.00009 -2.59231 D38 0.10462 0.00000 0.00000 -0.00005 -0.00005 0.10457 D39 2.20784 0.00000 0.00000 -0.00004 -0.00004 2.20780 D40 -2.01417 0.00000 0.00000 -0.00004 -0.00004 -2.01421 D41 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D42 2.17527 0.00000 0.00000 0.00011 0.00011 2.17538 D43 -2.06214 0.00000 0.00000 0.00011 0.00011 -2.06203 D44 -2.17549 0.00000 0.00000 0.00011 0.00011 -2.17538 D45 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00000 D46 2.04566 0.00000 0.00000 0.00012 0.00012 2.04578 D47 2.06192 0.00000 0.00000 0.00011 0.00011 2.06203 D48 -2.04589 0.00000 0.00000 0.00012 0.00012 -2.04578 D49 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D50 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D51 2.72660 0.00000 0.00000 0.00000 0.00000 2.72660 D52 -2.72663 0.00000 0.00000 0.00003 0.00003 -2.72660 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 0.08750 0.00000 0.00000 -0.00001 -0.00001 0.08749 D55 -3.06479 0.00000 0.00000 -0.00001 -0.00001 -3.06480 D56 2.84582 0.00000 0.00000 -0.00004 -0.00004 2.84578 D57 -0.30647 0.00000 0.00000 -0.00004 -0.00004 -0.30651 D58 -1.94940 0.00000 0.00000 0.00001 0.00001 -1.94939 D59 1.65287 0.00000 0.00000 0.00004 0.00004 1.65290 D60 -0.08748 0.00000 0.00000 0.00000 0.00000 -0.08749 D61 3.06481 0.00000 0.00000 0.00000 0.00000 3.06480 D62 -2.84579 0.00000 0.00000 0.00001 0.00001 -2.84578 D63 0.30650 0.00000 0.00000 0.00001 0.00001 0.30651 D64 1.94937 0.00000 0.00000 0.00002 0.00002 1.94939 D65 -1.65291 0.00000 0.00000 0.00000 0.00000 -1.65290 D66 0.14656 0.00000 0.00000 0.00000 0.00000 0.14656 D67 -3.00456 0.00000 0.00000 0.00000 0.00000 -3.00456 D68 -0.14656 0.00000 0.00000 0.00001 0.00001 -0.14655 D69 3.00456 0.00000 0.00000 0.00001 0.00001 3.00456 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-3.000670D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3707 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0722 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3707 -DE/DX = 0.0 ! ! R6 R(5,6) 1.074 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5177 -DE/DX = 0.0 ! ! R8 R(5,23) 2.4606 -DE/DX = 0.0 ! ! R9 R(7,8) 1.074 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5177 -DE/DX = 0.0 ! ! R11 R(7,22) 2.4606 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R13 R(9,11) 1.085 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5602 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0817 -DE/DX = 0.0 ! ! R16 R(12,14) 1.085 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3702 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4808 -DE/DX = 0.0 ! ! R19 R(15,23) 1.0651 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4808 -DE/DX = 0.0 ! ! R21 R(16,22) 1.0651 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3941 -DE/DX = 0.0 ! ! R23 R(17,19) 1.3941 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1917 -DE/DX = 0.0 ! ! R25 R(19,21) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.5016 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0293 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.8824 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.5016 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.8827 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.0289 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.1724 -DE/DX = 0.0 ! ! A8 A(1,5,9) 120.137 -DE/DX = 0.0 ! ! A9 A(1,5,23) 123.458 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.608 -DE/DX = 0.0 ! ! A11 A(6,5,23) 83.0133 -DE/DX = 0.0 ! ! A12 A(9,5,23) 82.5938 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.1722 -DE/DX = 0.0 ! ! A14 A(3,7,12) 120.1381 -DE/DX = 0.0 ! ! A15 A(3,7,22) 123.4578 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.6075 -DE/DX = 0.0 ! ! A17 A(8,7,22) 83.012 -DE/DX = 0.0 ! ! A18 A(12,7,22) 82.594 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.6511 -DE/DX = 0.0 ! ! A20 A(5,9,11) 106.8387 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.4715 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7553 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.0761 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.7745 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.4714 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.6506 -DE/DX = 0.0 ! ! A27 A(7,12,14) 106.8394 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.0763 -DE/DX = 0.0 ! ! A29 A(9,12,14) 108.7745 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.7551 -DE/DX = 0.0 ! ! A31 A(16,15,19) 108.1731 -DE/DX = 0.0 ! ! A32 A(16,15,23) 126.9416 -DE/DX = 0.0 ! ! A33 A(19,15,23) 120.4966 -DE/DX = 0.0 ! ! A34 A(15,16,18) 108.173 -DE/DX = 0.0 ! ! A35 A(15,16,22) 126.9415 -DE/DX = 0.0 ! ! A36 A(18,16,22) 120.4965 -DE/DX = 0.0 ! ! A37 A(18,17,19) 110.7094 -DE/DX = 0.0 ! ! A38 A(16,18,17) 106.1188 -DE/DX = 0.0 ! ! A39 A(16,18,20) 131.3514 -DE/DX = 0.0 ! ! A40 A(17,18,20) 122.527 -DE/DX = 0.0 ! ! A41 A(15,19,17) 106.1188 -DE/DX = 0.0 ! ! A42 A(15,19,21) 131.3515 -DE/DX = 0.0 ! ! A43 A(17,19,21) 122.5269 -DE/DX = 0.0 ! ! A44 A(7,22,16) 65.0415 -DE/DX = 0.0 ! ! A45 A(5,23,15) 65.0407 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0009 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 165.6475 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -165.6498 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 3.4956 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 160.0171 -DE/DX = 0.0 ! ! D7 D(2,1,5,23) -98.1542 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.067 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) -34.4114 -DE/DX = 0.0 ! ! D10 D(3,1,5,23) 67.4173 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) -169.0671 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) 34.4104 -DE/DX = 0.0 ! ! D13 D(1,3,7,22) -67.4194 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -3.4962 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) -160.0187 -DE/DX = 0.0 ! ! D16 D(4,3,7,22) 98.1516 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 157.2556 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -86.8986 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) 32.3816 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -45.6414 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 70.2044 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) -170.5154 -DE/DX = 0.0 ! ! D23 D(23,5,9,10) 32.6866 -DE/DX = 0.0 ! ! D24 D(23,5,9,11) 148.5324 -DE/DX = 0.0 ! ! D25 D(23,5,9,12) -92.1874 -DE/DX = 0.0 ! ! D26 D(1,5,23,15) -5.9887 -DE/DX = 0.0 ! ! D27 D(6,5,23,15) -126.4956 -DE/DX = 0.0 ! ! D28 D(9,5,23,15) 115.4077 -DE/DX = 0.0 ! ! D29 D(3,7,12,9) -32.3725 -DE/DX = 0.0 ! ! D30 D(3,7,12,13) -157.2463 -DE/DX = 0.0 ! ! D31 D(3,7,12,14) 86.908 -DE/DX = 0.0 ! ! D32 D(8,7,12,9) 170.5234 -DE/DX = 0.0 ! ! D33 D(8,7,12,13) 45.6497 -DE/DX = 0.0 ! ! D34 D(8,7,12,14) -70.196 -DE/DX = 0.0 ! ! D35 D(22,7,12,9) 92.1966 -DE/DX = 0.0 ! ! D36 D(22,7,12,13) -32.6772 -DE/DX = 0.0 ! ! D37 D(22,7,12,14) -148.5229 -DE/DX = 0.0 ! ! D38 D(3,7,22,16) 5.9944 -DE/DX = 0.0 ! ! D39 D(8,7,22,16) 126.5001 -DE/DX = 0.0 ! ! D40 D(12,7,22,16) -115.4035 -DE/DX = 0.0 ! ! D41 D(5,9,12,7) -0.006 -DE/DX = 0.0 ! ! D42 D(5,9,12,13) 124.634 -DE/DX = 0.0 ! ! D43 D(5,9,12,14) -118.1518 -DE/DX = 0.0 ! ! D44 D(10,9,12,7) -124.6465 -DE/DX = 0.0 ! ! D45 D(10,9,12,13) -0.0066 -DE/DX = 0.0 ! ! D46 D(10,9,12,14) 117.2077 -DE/DX = 0.0 ! ! D47 D(11,9,12,7) 118.1391 -DE/DX = 0.0 ! ! D48 D(11,9,12,13) -117.221 -DE/DX = 0.0 ! ! D49 D(11,9,12,14) -0.0067 -DE/DX = 0.0 ! ! D50 D(19,15,16,18) -0.0004 -DE/DX = 0.0 ! ! D51 D(19,15,16,22) 156.2228 -DE/DX = 0.0 ! ! D52 D(23,15,16,18) -156.2246 -DE/DX = 0.0 ! ! D53 D(23,15,16,22) -0.0014 -DE/DX = 0.0 ! ! D54 D(16,15,19,17) 5.0131 -DE/DX = 0.0 ! ! D55 D(16,15,19,21) -175.5998 -DE/DX = 0.0 ! ! D56 D(23,15,19,17) 163.0532 -DE/DX = 0.0 ! ! D57 D(23,15,19,21) -17.5597 -DE/DX = 0.0 ! ! D58 D(16,15,23,5) -111.6922 -DE/DX = 0.0 ! ! D59 D(19,15,23,5) 94.7022 -DE/DX = 0.0 ! ! D60 D(15,16,18,17) -5.0124 -DE/DX = 0.0 ! ! D61 D(15,16,18,20) 175.6004 -DE/DX = 0.0 ! ! D62 D(22,16,18,17) -163.0517 -DE/DX = 0.0 ! ! D63 D(22,16,18,20) 17.5612 -DE/DX = 0.0 ! ! D64 D(15,16,22,7) 111.691 -DE/DX = 0.0 ! ! D65 D(18,16,22,7) -94.7045 -DE/DX = 0.0 ! ! D66 D(19,17,18,16) 8.397 -DE/DX = 0.0 ! ! D67 D(19,17,18,20) -172.1486 -DE/DX = 0.0 ! ! D68 D(18,17,19,15) -8.3973 -DE/DX = 0.0 ! ! 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BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 22:33:07 2013.