Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6172. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\endo-optf req631gd.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.61654 1.06516 0. C -1.62225 2.40647 0.00491 H -1.70937 0.42597 0.85863 H -1.71689 3.04468 0.87251 C -0.17545 0.9748 -2.0142 H -0.06763 0.58875 -3.04293 H 0.69303 0.59303 -1.44953 C -0.17993 2.52128 -2.00946 H 0.68953 2.9062 -1.44932 H -0.08065 2.91608 -3.03486 C -4.55323 1.73841 -1.15547 C -2.63789 0.96754 -2.27297 C -2.64237 2.52573 -2.26993 H -4.36965 1.7349 -0.07338 H -2.61005 2.98154 -3.27426 H -5.60752 1.73839 -1.46467 C -1.49256 3.04431 -1.36279 H -1.514 4.14898 -1.31371 C -1.48541 0.43825 -1.37261 H -1.49578 -0.66885 -1.32668 O -3.93478 2.89692 -1.7478 O -3.9325 0.58825 -1.75861 H -2.61436 0.51673 -3.28359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 estimate D2E/DX2 ! ! R2 R(1,3) 1.0744 estimate D2E/DX2 ! ! R3 R(1,19) 1.5147 estimate D2E/DX2 ! ! R4 R(2,4) 1.0812 estimate D2E/DX2 ! ! R5 R(2,17) 1.5147 estimate D2E/DX2 ! ! R6 R(5,6) 1.1041 estimate D2E/DX2 ! ! R7 R(5,7) 1.104 estimate D2E/DX2 ! ! R8 R(5,8) 1.5465 estimate D2E/DX2 ! ! R9 R(5,19) 1.5542 estimate D2E/DX2 ! ! R10 R(8,9) 1.1036 estimate D2E/DX2 ! ! R11 R(8,10) 1.1033 estimate D2E/DX2 ! ! R12 R(8,17) 1.5539 estimate D2E/DX2 ! ! R13 R(11,14) 1.0976 estimate D2E/DX2 ! ! R14 R(11,16) 1.0987 estimate D2E/DX2 ! ! R15 R(11,21) 1.4407 estimate D2E/DX2 ! ! R16 R(11,22) 1.4394 estimate D2E/DX2 ! ! R17 R(12,13) 1.5582 estimate D2E/DX2 ! ! R18 R(12,19) 1.5553 estimate D2E/DX2 ! ! R19 R(12,22) 1.4438 estimate D2E/DX2 ! ! R20 R(12,23) 1.1069 estimate D2E/DX2 ! ! R21 R(13,15) 1.1034 estimate D2E/DX2 ! ! R22 R(13,17) 1.5537 estimate D2E/DX2 ! ! R23 R(13,21) 1.4425 estimate D2E/DX2 ! ! R24 R(17,18) 1.106 estimate D2E/DX2 ! ! R25 R(19,20) 1.1081 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.2708 estimate D2E/DX2 ! ! A2 A(2,1,19) 114.6813 estimate D2E/DX2 ! ! A3 A(3,1,19) 119.0409 estimate D2E/DX2 ! ! A4 A(1,2,4) 126.4114 estimate D2E/DX2 ! ! A5 A(1,2,17) 114.6721 estimate D2E/DX2 ! ! A6 A(4,2,17) 118.9143 estimate D2E/DX2 ! ! A7 A(6,5,7) 106.1917 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.6584 estimate D2E/DX2 ! ! A9 A(6,5,19) 110.2575 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.2736 estimate D2E/DX2 ! ! A11 A(7,5,19) 109.4215 estimate D2E/DX2 ! ! A12 A(8,5,19) 109.9692 estimate D2E/DX2 ! ! A13 A(5,8,9) 110.369 estimate D2E/DX2 ! ! A14 A(5,8,10) 110.7773 estimate D2E/DX2 ! ! A15 A(5,8,17) 109.8953 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0239 estimate D2E/DX2 ! ! A17 A(9,8,17) 109.6878 estimate D2E/DX2 ! ! A18 A(10,8,17) 110.0196 estimate D2E/DX2 ! ! A19 A(14,11,16) 115.9739 estimate D2E/DX2 ! ! A20 A(14,11,21) 109.6411 estimate D2E/DX2 ! ! A21 A(14,11,22) 109.7811 estimate D2E/DX2 ! ! A22 A(16,11,21) 107.2316 estimate D2E/DX2 ! ! A23 A(16,11,22) 107.2097 estimate D2E/DX2 ! ! A24 A(21,11,22) 106.568 estimate D2E/DX2 ! ! A25 A(13,12,19) 109.9572 estimate D2E/DX2 ! ! A26 A(13,12,22) 105.0364 estimate D2E/DX2 ! ! A27 A(13,12,23) 114.15 estimate D2E/DX2 ! ! A28 A(19,12,22) 111.6418 estimate D2E/DX2 ! ! A29 A(19,12,23) 111.9748 estimate D2E/DX2 ! ! A30 A(22,12,23) 103.7301 estimate D2E/DX2 ! ! A31 A(12,13,15) 114.2826 estimate D2E/DX2 ! ! A32 A(12,13,17) 109.4378 estimate D2E/DX2 ! ! A33 A(12,13,21) 105.1066 estimate D2E/DX2 ! ! A34 A(15,13,17) 111.8315 estimate D2E/DX2 ! ! A35 A(15,13,21) 104.4432 estimate D2E/DX2 ! ! A36 A(17,13,21) 111.4589 estimate D2E/DX2 ! ! A37 A(2,17,8) 107.8396 estimate D2E/DX2 ! ! A38 A(2,17,13) 108.862 estimate D2E/DX2 ! ! A39 A(2,17,18) 112.2641 estimate D2E/DX2 ! ! A40 A(8,17,13) 105.6537 estimate D2E/DX2 ! ! A41 A(8,17,18) 111.7794 estimate D2E/DX2 ! ! A42 A(13,17,18) 110.1785 estimate D2E/DX2 ! ! A43 A(1,19,5) 107.7082 estimate D2E/DX2 ! ! A44 A(1,19,12) 108.6382 estimate D2E/DX2 ! ! A45 A(1,19,20) 112.0332 estimate D2E/DX2 ! ! A46 A(5,19,12) 105.5508 estimate D2E/DX2 ! ! A47 A(5,19,20) 111.7102 estimate D2E/DX2 ! ! A48 A(12,19,20) 110.9204 estimate D2E/DX2 ! ! A49 A(11,21,13) 109.0573 estimate D2E/DX2 ! ! A50 A(11,22,12) 109.0289 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.2682 estimate D2E/DX2 ! ! D2 D(3,1,2,17) -179.1872 estimate D2E/DX2 ! ! D3 D(19,1,2,4) 179.2909 estimate D2E/DX2 ! ! D4 D(19,1,2,17) -0.1644 estimate D2E/DX2 ! ! D5 D(2,1,19,5) 57.3386 estimate D2E/DX2 ! ! D6 D(2,1,19,12) -56.5334 estimate D2E/DX2 ! ! D7 D(2,1,19,20) -179.4229 estimate D2E/DX2 ! ! D8 D(3,1,19,5) -123.5626 estimate D2E/DX2 ! ! D9 D(3,1,19,12) 122.5654 estimate D2E/DX2 ! ! D10 D(3,1,19,20) -0.3241 estimate D2E/DX2 ! ! D11 D(1,2,17,8) -57.1224 estimate D2E/DX2 ! ! D12 D(1,2,17,13) 57.05 estimate D2E/DX2 ! ! D13 D(1,2,17,18) 179.3093 estimate D2E/DX2 ! ! D14 D(4,2,17,8) 123.3784 estimate D2E/DX2 ! ! D15 D(4,2,17,13) -122.4492 estimate D2E/DX2 ! ! D16 D(4,2,17,18) -0.1899 estimate D2E/DX2 ! ! D17 D(6,5,8,9) -116.7751 estimate D2E/DX2 ! ! D18 D(6,5,8,10) 0.3413 estimate D2E/DX2 ! ! D19 D(6,5,8,17) 122.1243 estimate D2E/DX2 ! ! D20 D(7,5,8,9) 0.4166 estimate D2E/DX2 ! ! D21 D(7,5,8,10) 117.5329 estimate D2E/DX2 ! ! D22 D(7,5,8,17) -120.684 estimate D2E/DX2 ! ! D23 D(19,5,8,9) 121.1719 estimate D2E/DX2 ! ! D24 D(19,5,8,10) -121.7118 estimate D2E/DX2 ! ! D25 D(19,5,8,17) 0.0713 estimate D2E/DX2 ! ! D26 D(6,5,19,1) -176.7226 estimate D2E/DX2 ! ! D27 D(6,5,19,12) -60.8043 estimate D2E/DX2 ! ! D28 D(6,5,19,20) 59.8418 estimate D2E/DX2 ! ! D29 D(7,5,19,1) 66.8352 estimate D2E/DX2 ! ! D30 D(7,5,19,12) -177.2466 estimate D2E/DX2 ! ! D31 D(7,5,19,20) -56.6004 estimate D2E/DX2 ! ! D32 D(8,5,19,1) -54.4318 estimate D2E/DX2 ! ! D33 D(8,5,19,12) 61.4865 estimate D2E/DX2 ! ! D34 D(8,5,19,20) -177.8674 estimate D2E/DX2 ! ! D35 D(5,8,17,2) 54.2997 estimate D2E/DX2 ! ! D36 D(5,8,17,13) -61.9882 estimate D2E/DX2 ! ! D37 D(5,8,17,18) 178.1618 estimate D2E/DX2 ! ! D38 D(9,8,17,2) -67.2092 estimate D2E/DX2 ! ! D39 D(9,8,17,13) 176.5029 estimate D2E/DX2 ! ! D40 D(9,8,17,18) 56.6529 estimate D2E/DX2 ! ! D41 D(10,8,17,2) 176.5336 estimate D2E/DX2 ! ! D42 D(10,8,17,13) 60.2457 estimate D2E/DX2 ! ! D43 D(10,8,17,18) -59.6043 estimate D2E/DX2 ! ! D44 D(14,11,21,13) 96.2191 estimate D2E/DX2 ! ! D45 D(16,11,21,13) -137.0853 estimate D2E/DX2 ! ! D46 D(22,11,21,13) -22.5367 estimate D2E/DX2 ! ! D47 D(14,11,22,12) -95.9201 estimate D2E/DX2 ! ! D48 D(16,11,22,12) 137.3075 estimate D2E/DX2 ! ! D49 D(21,11,22,12) 22.7441 estimate D2E/DX2 ! ! D50 D(19,12,13,15) 126.1506 estimate D2E/DX2 ! ! D51 D(19,12,13,17) -0.1373 estimate D2E/DX2 ! ! D52 D(19,12,13,21) -119.9452 estimate D2E/DX2 ! ! D53 D(22,12,13,15) -113.5962 estimate D2E/DX2 ! ! D54 D(22,12,13,17) 120.116 estimate D2E/DX2 ! ! D55 D(22,12,13,21) 0.3081 estimate D2E/DX2 ! ! D56 D(23,12,13,15) -0.6553 estimate D2E/DX2 ! ! D57 D(23,12,13,17) -126.9431 estimate D2E/DX2 ! ! D58 D(23,12,13,21) 113.249 estimate D2E/DX2 ! ! D59 D(13,12,19,1) 53.8827 estimate D2E/DX2 ! ! D60 D(13,12,19,5) -61.3983 estimate D2E/DX2 ! ! D61 D(13,12,19,20) 177.4406 estimate D2E/DX2 ! ! D62 D(22,12,19,1) -62.2861 estimate D2E/DX2 ! ! D63 D(22,12,19,5) -177.5672 estimate D2E/DX2 ! ! D64 D(22,12,19,20) 61.2718 estimate D2E/DX2 ! ! D65 D(23,12,19,1) -178.1005 estimate D2E/DX2 ! ! D66 D(23,12,19,5) 66.6184 estimate D2E/DX2 ! ! D67 D(23,12,19,20) -54.5426 estimate D2E/DX2 ! ! D68 D(13,12,22,11) -14.0485 estimate D2E/DX2 ! ! D69 D(19,12,22,11) 105.0825 estimate D2E/DX2 ! ! D70 D(23,12,22,11) -134.1628 estimate D2E/DX2 ! ! D71 D(12,13,17,2) -53.8283 estimate D2E/DX2 ! ! D72 D(12,13,17,8) 61.7623 estimate D2E/DX2 ! ! D73 D(12,13,17,18) -177.3402 estimate D2E/DX2 ! ! D74 D(15,13,17,2) 178.4982 estimate D2E/DX2 ! ! D75 D(15,13,17,8) -65.9111 estimate D2E/DX2 ! ! D76 D(15,13,17,18) 54.9863 estimate D2E/DX2 ! ! D77 D(21,13,17,2) 61.9996 estimate D2E/DX2 ! ! D78 D(21,13,17,8) 177.5903 estimate D2E/DX2 ! ! D79 D(21,13,17,18) -61.5122 estimate D2E/DX2 ! ! D80 D(12,13,21,11) 13.5283 estimate D2E/DX2 ! ! D81 D(15,13,21,11) 134.1513 estimate D2E/DX2 ! ! D82 D(17,13,21,11) -104.9274 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616541 1.065163 0.000000 2 6 0 -1.622246 2.406475 0.004910 3 1 0 -1.709374 0.425969 0.858634 4 1 0 -1.716890 3.044682 0.872505 5 6 0 -0.175445 0.974796 -2.014199 6 1 0 -0.067634 0.588752 -3.042934 7 1 0 0.693027 0.593033 -1.449526 8 6 0 -0.179925 2.521280 -2.009457 9 1 0 0.689532 2.906198 -1.449323 10 1 0 -0.080650 2.916081 -3.034861 11 6 0 -4.553227 1.738408 -1.155465 12 6 0 -2.637888 0.967541 -2.272967 13 6 0 -2.642374 2.525726 -2.269932 14 1 0 -4.369645 1.734897 -0.073379 15 1 0 -2.610047 2.981536 -3.274260 16 1 0 -5.607524 1.738395 -1.464666 17 6 0 -1.492557 3.044310 -1.362793 18 1 0 -1.514003 4.148978 -1.313714 19 6 0 -1.485414 0.438246 -1.372609 20 1 0 -1.495783 -0.668853 -1.326675 21 8 0 -3.934778 2.896922 -1.747795 22 8 0 -3.932504 0.588249 -1.758611 23 1 0 -2.614357 0.516729 -3.283585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341333 0.000000 3 H 1.074448 2.158435 0.000000 4 H 2.165602 1.081197 2.618761 0.000000 5 C 2.478290 2.867009 3.302623 3.872149 0.000000 6 H 3.447539 3.874311 4.236041 4.907372 1.104060 7 H 2.767334 3.280921 3.335722 4.148507 1.104012 8 C 2.867413 2.480150 3.867233 3.307857 1.546498 9 H 3.287540 2.776479 4.151259 3.346779 2.190339 10 H 3.872369 3.446219 4.900276 4.238081 2.195296 11 C 3.226838 3.222334 3.723787 3.723415 4.526091 12 C 2.493804 2.879372 3.310946 3.880302 2.476013 13 C 2.887589 2.495954 3.881674 3.316737 2.925153 14 H 2.834345 2.829372 3.107890 3.106017 4.683572 15 H 3.921775 3.472665 4.941958 4.242332 3.397359 16 H 4.304234 4.299817 4.723956 4.722900 5.512944 17 C 2.406159 1.514683 3.440561 2.246527 2.538110 18 H 3.353546 2.187876 4.314865 2.457679 3.515373 19 C 1.514686 2.406285 2.242488 3.447844 1.554202 20 H 2.186655 3.353618 2.453535 4.321530 2.217558 21 O 3.432834 2.942842 4.225104 3.436107 4.230617 22 O 2.946836 3.428300 3.437821 4.226793 3.785530 23 H 3.475392 3.920411 4.240897 4.946623 2.787375 6 7 8 9 10 6 H 0.000000 7 H 1.765665 0.000000 8 C 2.194390 2.189453 0.000000 9 H 2.912637 2.313168 1.103570 0.000000 10 H 2.327379 2.916919 1.103257 1.762728 0.000000 11 C 5.000479 5.377875 4.524153 5.379276 4.992293 12 C 2.709711 3.451566 2.919782 3.938084 3.304052 13 C 3.313410 3.941227 2.476191 3.452500 2.701837 14 H 5.351561 5.369197 4.681939 5.372191 5.344254 15 H 3.498970 4.465971 2.777959 3.771378 2.541544 16 H 5.873925 6.403829 5.510766 6.404445 5.865048 17 C 3.298946 3.285279 1.553943 2.188167 2.192199 18 H 4.213952 4.187382 2.216579 2.533468 2.556733 19 C 2.196073 2.185287 2.539470 3.290450 3.297895 20 H 2.562562 2.529494 3.517758 4.191853 4.215715 21 O 4.686132 5.178170 3.782657 4.633942 4.063399 22 O 4.072678 4.635849 4.228638 5.179939 4.678076 23 H 2.559082 3.782642 3.401189 4.470991 3.498346 11 12 13 14 15 11 C 0.000000 12 C 2.347673 0.000000 13 C 2.348034 1.558194 0.000000 14 H 1.097554 2.902758 2.904087 0.000000 15 H 3.132189 2.249342 1.103396 3.859525 0.000000 16 H 1.098703 3.172744 3.171822 1.862266 3.715494 17 C 3.334076 2.540309 1.553676 3.413911 2.215046 18 H 3.882367 3.507823 2.196024 3.939659 2.531398 19 C 3.339019 1.555312 2.549768 3.418785 3.368887 20 H 3.895149 2.208542 3.522746 3.950677 4.284858 21 O 1.440656 2.383325 1.442471 2.084006 2.022911 22 O 1.439426 1.443764 2.383212 2.084682 3.126325 23 H 3.127397 1.106858 2.250410 3.856215 2.464828 16 17 18 19 20 16 H 0.000000 17 C 4.318419 0.000000 18 H 4.752958 1.105966 0.000000 19 C 4.323269 2.606092 3.711309 0.000000 20 H 4.766581 3.713340 4.817883 1.108100 0.000000 21 O 2.054368 2.476771 2.759750 3.490736 4.340598 22 O 2.053030 3.484573 4.327340 2.481884 2.775695 23 H 3.709445 3.366978 4.276027 2.220923 2.546823 21 22 23 21 O 0.000000 22 O 2.308699 0.000000 23 H 3.125297 2.016971 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600231 -0.677513 1.472538 2 6 0 0.594526 0.663799 1.477448 3 1 0 0.507398 -1.316707 2.331172 4 1 0 0.499882 1.302006 2.345043 5 6 0 2.041327 -0.767880 -0.541661 6 1 0 2.149138 -1.153924 -1.570396 7 1 0 2.909799 -1.149644 0.023012 8 6 0 2.036847 0.778604 -0.536919 9 1 0 2.906304 1.163521 0.023215 10 1 0 2.136122 1.173405 -1.562323 11 6 0 -2.336455 -0.004268 0.317073 12 6 0 -0.421116 -0.775135 -0.800429 13 6 0 -0.425602 0.783050 -0.797394 14 1 0 -2.152873 -0.007779 1.399159 15 1 0 -0.393275 1.238860 -1.801722 16 1 0 -3.390752 -0.004280 0.007872 17 6 0 0.724215 1.301634 0.109745 18 1 0 0.702769 2.406302 0.158824 19 6 0 0.731358 -1.304430 0.099929 20 1 0 0.720989 -2.411529 0.145863 21 8 0 -1.718006 1.154246 -0.275257 22 8 0 -1.715732 -1.154427 -0.286073 23 1 0 -0.397585 -1.225947 -1.811047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0242750 1.1687863 1.0612808 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.2845599551 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.581024337 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14360 -19.14354 -10.27101 -10.24000 -10.23966 Alpha occ. eigenvalues -- -10.19489 -10.19412 -10.18908 -10.18882 -10.18406 Alpha occ. eigenvalues -- -10.18303 -1.06236 -0.97559 -0.86177 -0.74942 Alpha occ. eigenvalues -- -0.74872 -0.74096 -0.63560 -0.60859 -0.59338 Alpha occ. eigenvalues -- -0.59226 -0.52567 -0.49615 -0.49559 -0.47711 Alpha occ. eigenvalues -- -0.46077 -0.43132 -0.42517 -0.41241 -0.39976 Alpha occ. eigenvalues -- -0.38784 -0.37944 -0.37582 -0.34878 -0.34132 Alpha occ. eigenvalues -- -0.31756 -0.30662 -0.30473 -0.26230 -0.25406 Alpha occ. eigenvalues -- -0.23258 Alpha virt. eigenvalues -- 0.01493 0.07623 0.09081 0.11848 0.12061 Alpha virt. eigenvalues -- 0.13717 0.13925 0.14095 0.15920 0.16029 Alpha virt. eigenvalues -- 0.16502 0.18156 0.18314 0.19367 0.20289 Alpha virt. eigenvalues -- 0.20973 0.22035 0.22587 0.23148 0.23954 Alpha virt. eigenvalues -- 0.25401 0.28807 0.30673 0.34237 0.40851 Alpha virt. eigenvalues -- 0.41287 0.48238 0.50606 0.52708 0.53335 Alpha virt. eigenvalues -- 0.53558 0.56052 0.56496 0.57991 0.59798 Alpha virt. eigenvalues -- 0.60473 0.61469 0.63518 0.64267 0.65476 Alpha virt. eigenvalues -- 0.68575 0.68781 0.70604 0.73034 0.74928 Alpha virt. eigenvalues -- 0.79304 0.80559 0.81951 0.82157 0.84122 Alpha virt. eigenvalues -- 0.84310 0.85060 0.85247 0.85960 0.86839 Alpha virt. eigenvalues -- 0.88425 0.89105 0.90053 0.91551 0.93301 Alpha virt. eigenvalues -- 0.94713 0.95389 0.96993 0.98171 1.01831 Alpha virt. eigenvalues -- 1.05999 1.10921 1.11557 1.14498 1.17530 Alpha virt. eigenvalues -- 1.19116 1.21244 1.26265 1.28466 1.30212 Alpha virt. eigenvalues -- 1.39152 1.39413 1.48225 1.49187 1.50979 Alpha virt. eigenvalues -- 1.58383 1.62077 1.64107 1.68522 1.70242 Alpha virt. eigenvalues -- 1.70753 1.71071 1.74757 1.75128 1.75792 Alpha virt. eigenvalues -- 1.80501 1.82439 1.83512 1.86257 1.86819 Alpha virt. eigenvalues -- 1.92352 1.95594 1.96357 1.96548 1.98303 Alpha virt. eigenvalues -- 2.02633 2.03232 2.05758 2.05855 2.10143 Alpha virt. eigenvalues -- 2.10644 2.13566 2.20773 2.22045 2.23407 Alpha virt. eigenvalues -- 2.24010 2.27031 2.28692 2.30015 2.36224 Alpha virt. eigenvalues -- 2.39336 2.40601 2.43431 2.43580 2.46950 Alpha virt. eigenvalues -- 2.47874 2.54130 2.59173 2.61533 2.65748 Alpha virt. eigenvalues -- 2.66285 2.69391 2.69441 2.70197 2.74526 Alpha virt. eigenvalues -- 2.78018 2.84217 2.86881 2.89188 2.92540 Alpha virt. eigenvalues -- 2.97414 3.13664 4.00519 4.17208 4.18031 Alpha virt. eigenvalues -- 4.26822 4.29855 4.42714 4.42863 4.56361 Alpha virt. eigenvalues -- 4.56711 4.71841 4.97983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945335 0.660375 0.369434 -0.046539 -0.030922 0.005261 2 C 0.660375 4.945115 -0.046904 0.368732 -0.030942 0.000952 3 H 0.369434 -0.046904 0.589028 -0.006056 0.003165 -0.000186 4 H -0.046539 0.368732 -0.006056 0.589463 -0.000080 0.000019 5 C -0.030922 -0.030942 0.003165 -0.000080 5.118857 0.360810 6 H 0.005261 0.000952 -0.000186 0.000019 0.360810 0.608735 7 H -0.004720 0.002211 0.000544 -0.000017 0.365634 -0.037286 8 C -0.030613 -0.031076 -0.000074 0.003153 0.350700 -0.033392 9 H 0.002150 -0.004647 -0.000016 0.000535 -0.031419 0.004493 10 H 0.000934 0.005293 0.000019 -0.000185 -0.033325 -0.009165 11 C -0.000014 0.000029 -0.000139 -0.000144 -0.000067 -0.000005 12 C -0.027268 -0.027491 0.002273 0.000107 -0.036861 -0.004729 13 C -0.027299 -0.027178 0.000110 0.002258 -0.015364 0.001417 14 H 0.001920 0.001949 0.000389 0.000398 -0.000100 -0.000003 15 H 0.000693 0.005536 0.000017 -0.000171 0.000291 -0.000359 16 H 0.000414 0.000416 -0.000002 -0.000003 0.000013 0.000000 17 C -0.042449 0.359158 0.005210 -0.044094 -0.043485 0.001168 18 H 0.005948 -0.036111 -0.000129 -0.005889 0.005154 -0.000149 19 C 0.358372 -0.042350 -0.044288 0.005145 0.324580 -0.035717 20 H -0.036452 0.005932 -0.005874 -0.000128 -0.035586 -0.001911 21 O -0.001090 0.005901 -0.000031 0.000200 0.000223 0.000001 22 O 0.005840 -0.001101 0.000210 -0.000030 0.002976 0.000062 23 H 0.005516 0.000709 -0.000170 0.000017 0.000243 0.005255 7 8 9 10 11 12 1 C -0.004720 -0.030613 0.002150 0.000934 -0.000014 -0.027268 2 C 0.002211 -0.031076 -0.004647 0.005293 0.000029 -0.027491 3 H 0.000544 -0.000074 -0.000016 0.000019 -0.000139 0.002273 4 H -0.000017 0.003153 0.000535 -0.000185 -0.000144 0.000107 5 C 0.365634 0.350700 -0.031419 -0.033325 -0.000067 -0.036861 6 H -0.037286 -0.033392 0.004493 -0.009165 -0.000005 -0.004729 7 H 0.590109 -0.031475 -0.010826 0.004509 0.000002 0.003878 8 C -0.031475 5.118479 0.365888 0.361001 -0.000069 -0.015592 9 H -0.010826 0.365888 0.589555 -0.037618 0.000002 0.000223 10 H 0.004509 0.361001 -0.037618 0.609203 -0.000005 0.001408 11 C 0.000002 -0.000069 0.000002 -0.000005 4.661564 -0.055026 12 C 0.003878 -0.015592 0.000223 0.001408 -0.055026 4.901779 13 C 0.000220 -0.036744 0.003849 -0.004842 -0.054522 0.325201 14 H 0.000002 -0.000100 0.000002 -0.000003 0.353605 0.001189 15 H 0.000019 0.000270 -0.000223 0.005424 0.006208 -0.032641 16 H 0.000000 0.000013 0.000000 0.000000 0.363676 0.003365 17 C 0.001567 0.324666 -0.025089 -0.036097 -0.000126 -0.047002 18 H -0.000130 -0.035436 -0.002496 -0.001883 -0.000362 0.005082 19 C -0.025501 -0.043460 0.001607 0.001148 -0.000163 0.340975 20 H -0.002417 0.005118 -0.000129 -0.000146 -0.000345 -0.034889 21 O 0.000001 0.003016 -0.000064 0.000066 0.254363 -0.035621 22 O -0.000063 0.000224 0.000001 0.000001 0.255027 0.237885 23 H -0.000216 0.000297 0.000019 -0.000362 0.006337 0.365563 13 14 15 16 17 18 1 C -0.027299 0.001920 0.000693 0.000414 -0.042449 0.005948 2 C -0.027178 0.001949 0.005536 0.000416 0.359158 -0.036111 3 H 0.000110 0.000389 0.000017 -0.000002 0.005210 -0.000129 4 H 0.002258 0.000398 -0.000171 -0.000003 -0.044094 -0.005889 5 C -0.015364 -0.000100 0.000291 0.000013 -0.043485 0.005154 6 H 0.001417 -0.000003 -0.000359 0.000000 0.001168 -0.000149 7 H 0.000220 0.000002 0.000019 0.000000 0.001567 -0.000130 8 C -0.036744 -0.000100 0.000270 0.000013 0.324666 -0.035436 9 H 0.003849 0.000002 -0.000223 0.000000 -0.025089 -0.002496 10 H -0.004842 -0.000003 0.005424 0.000000 -0.036097 -0.001883 11 C -0.054522 0.353605 0.006208 0.363676 -0.000126 -0.000362 12 C 0.325201 0.001189 -0.032641 0.003365 -0.047002 0.005082 13 C 4.898721 0.001079 0.366049 0.003315 0.341209 -0.035980 14 H 0.001079 0.656200 -0.000478 -0.058787 0.002726 0.000102 15 H 0.366049 -0.000478 0.616085 0.000180 -0.057757 -0.003886 16 H 0.003315 -0.058787 0.000180 0.611328 -0.000404 -0.000002 17 C 0.341209 0.002726 -0.057757 -0.000404 5.078945 0.368926 18 H -0.035980 0.000102 -0.003886 -0.000002 0.368926 0.605352 19 C -0.046610 0.002693 0.002750 -0.000398 0.006355 0.000137 20 H 0.004873 0.000099 -0.000142 -0.000003 0.000123 0.000002 21 O 0.238692 -0.048824 -0.042641 -0.033937 -0.051649 0.000571 22 O -0.035400 -0.048674 0.002176 -0.034091 -0.000025 -0.000061 23 H -0.032597 -0.000474 -0.004846 0.000170 0.002813 -0.000149 19 20 21 22 23 1 C 0.358372 -0.036452 -0.001090 0.005840 0.005516 2 C -0.042350 0.005932 0.005901 -0.001101 0.000709 3 H -0.044288 -0.005874 -0.000031 0.000210 -0.000170 4 H 0.005145 -0.000128 0.000200 -0.000030 0.000017 5 C 0.324580 -0.035586 0.000223 0.002976 0.000243 6 H -0.035717 -0.001911 0.000001 0.000062 0.005255 7 H -0.025501 -0.002417 0.000001 -0.000063 -0.000216 8 C -0.043460 0.005118 0.003016 0.000224 0.000297 9 H 0.001607 -0.000129 -0.000064 0.000001 0.000019 10 H 0.001148 -0.000146 0.000066 0.000001 -0.000362 11 C -0.000163 -0.000345 0.254363 0.255027 0.006337 12 C 0.340975 -0.034889 -0.035621 0.237885 0.365563 13 C -0.046610 0.004873 0.238692 -0.035400 -0.032597 14 H 0.002693 0.000099 -0.048824 -0.048674 -0.000474 15 H 0.002750 -0.000142 -0.042641 0.002176 -0.004846 16 H -0.000398 -0.000003 -0.033937 -0.034091 0.000170 17 C 0.006355 0.000123 -0.051649 -0.000025 0.002813 18 H 0.000137 0.000002 0.000571 -0.000061 -0.000149 19 C 5.077315 0.369286 0.000018 -0.050887 -0.057160 20 H 0.369286 0.604487 -0.000058 0.000483 -0.003823 21 O 0.000018 -0.000058 8.277174 -0.047408 0.002211 22 O -0.050887 0.000483 -0.047408 8.277027 -0.043320 23 H -0.057160 -0.003823 0.002211 -0.043320 0.617204 Mulliken charges: 1 1 C -0.114826 2 C -0.114509 3 H 0.133471 4 H 0.133310 5 C -0.274492 6 H 0.134731 7 H 0.143956 8 C -0.274797 9 H 0.144202 10 H 0.134626 11 C 0.210175 12 C 0.128194 13 C 0.129544 14 H 0.135088 15 H 0.137443 16 H 0.144738 17 C -0.144690 18 H 0.131390 19 C -0.143847 20 H 0.131498 21 O -0.521114 22 O -0.520853 23 H 0.136764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018645 2 C 0.018801 5 C 0.004195 8 C 0.004030 11 C 0.490000 12 C 0.264958 13 C 0.266987 17 C -0.013300 19 C -0.012349 21 O -0.521114 22 O -0.520853 Electronic spatial extent (au): = 1342.1939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6577 Y= -0.0010 Z= 0.1640 Tot= 1.6658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0505 YY= -66.7306 ZZ= -62.0271 XY= -0.0021 XZ= -2.0434 YZ= -0.0577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1144 YY= -1.7945 ZZ= 2.9090 XY= -0.0021 XZ= -2.0434 YZ= -0.0577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9444 YYY= -0.0438 ZZZ= -1.9076 XYY= 6.9799 XXY= -0.0654 XXZ= 3.2843 XZZ= -5.6158 YZZ= 0.0468 YYZ= 1.9317 XYZ= 0.0266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.5523 YYYY= -450.2254 ZZZZ= -350.4275 XXXY= 0.2688 XXXZ= -4.5846 YYYX= -0.1881 YYYZ= -0.2400 ZZZX= 1.6598 ZZZY= -0.0004 XXYY= -251.4873 XXZZ= -221.5902 YYZZ= -128.0514 XXYZ= -0.1103 YYXZ= 1.1485 ZZXY= -0.0365 N-N= 6.732845599551D+02 E-N=-2.511787415490D+03 KE= 4.958029116719D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411845 0.004668333 -0.008994997 2 6 -0.000148651 -0.001402931 -0.005907201 3 1 -0.000508240 -0.001561473 0.009439757 4 1 -0.000265859 -0.001550168 0.005689231 5 6 0.009151856 -0.008373010 -0.001310212 6 1 -0.001637807 0.000825585 0.003796526 7 1 -0.004982338 0.001157818 -0.002766250 8 6 0.008380698 0.008365132 -0.001193989 9 1 -0.005011014 -0.001178779 -0.002215669 10 1 -0.001468904 -0.001032217 0.003130919 11 6 0.020012282 0.000292108 -0.023449505 12 6 -0.014102303 -0.008412394 0.002544261 13 6 -0.012079737 0.004856609 0.006642510 14 1 -0.007200804 -0.000045674 -0.000704761 15 1 0.005837339 -0.004857129 0.003628686 16 1 0.001273922 0.000002442 0.008622954 17 6 0.000963418 0.001400776 -0.004529737 18 1 0.000126076 -0.008000693 -0.001084844 19 6 0.000815996 -0.000376062 -0.004451626 20 1 -0.000792984 0.009415785 -0.002015347 21 8 -0.002662331 -0.012594609 0.004348064 22 8 -0.002276035 0.012710587 0.005407088 23 1 0.006987265 0.005689964 0.005374142 ------------------------------------------------------------------- Cartesian Forces: Max 0.023449505 RMS 0.006585307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014050362 RMS 0.002961677 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01204 0.01297 0.01617 Eigenvalues --- 0.01899 0.01914 0.02704 0.03174 0.03631 Eigenvalues --- 0.03998 0.04455 0.04543 0.04877 0.04909 Eigenvalues --- 0.04914 0.05037 0.05511 0.06856 0.07291 Eigenvalues --- 0.07647 0.07733 0.07851 0.07859 0.08293 Eigenvalues --- 0.08557 0.08792 0.09497 0.10139 0.10272 Eigenvalues --- 0.11415 0.11889 0.12311 0.15994 0.15999 Eigenvalues --- 0.16707 0.18483 0.20554 0.23562 0.24104 Eigenvalues --- 0.25552 0.25779 0.27013 0.27453 0.28057 Eigenvalues --- 0.30060 0.32802 0.32935 0.33031 0.33237 Eigenvalues --- 0.33242 0.33290 0.33309 0.33324 0.33826 Eigenvalues --- 0.33954 0.35850 0.35968 0.36079 0.36674 Eigenvalues --- 0.39056 0.39236 0.50982 RFO step: Lambda=-7.45757027D-03 EMin= 3.63669979D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02697351 RMS(Int)= 0.00067302 Iteration 2 RMS(Cart)= 0.00061366 RMS(Int)= 0.00030631 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00030631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53475 -0.00504 0.00000 -0.00992 -0.01022 2.52454 R2 2.03041 0.00852 0.00000 0.02276 0.02276 2.05317 R3 2.86234 -0.00039 0.00000 -0.00242 -0.00251 2.85983 R4 2.04317 0.00367 0.00000 0.01004 0.01004 2.05320 R5 2.86234 -0.00096 0.00000 -0.00366 -0.00382 2.85852 R6 2.08637 -0.00399 0.00000 -0.01173 -0.01173 2.07464 R7 2.08628 -0.00574 0.00000 -0.01687 -0.01687 2.06941 R8 2.92246 0.00290 0.00000 0.01404 0.01402 2.93648 R9 2.93702 0.00095 0.00000 0.00447 0.00448 2.94149 R10 2.08545 -0.00548 0.00000 -0.01611 -0.01611 2.06933 R11 2.08485 -0.00341 0.00000 -0.01001 -0.01001 2.07484 R12 2.93653 0.00072 0.00000 0.00423 0.00421 2.94074 R13 2.07408 -0.00190 0.00000 -0.00547 -0.00547 2.06861 R14 2.07625 -0.00365 0.00000 -0.01056 -0.01056 2.06569 R15 2.72244 -0.01405 0.00000 -0.03489 -0.03473 2.68772 R16 2.72012 -0.01390 0.00000 -0.03421 -0.03407 2.68605 R17 2.94456 -0.00410 0.00000 -0.01661 -0.01647 2.92809 R18 2.93911 -0.00346 0.00000 -0.01348 -0.01336 2.92575 R19 2.72832 -0.00596 0.00000 -0.01485 -0.01494 2.71338 R20 2.09166 -0.00708 0.00000 -0.02101 -0.02101 2.07065 R21 2.08512 -0.00514 0.00000 -0.01509 -0.01509 2.07003 R22 2.93602 -0.00230 0.00000 -0.00815 -0.00805 2.92797 R23 2.72587 -0.00588 0.00000 -0.01490 -0.01492 2.71096 R24 2.08997 -0.00804 0.00000 -0.02381 -0.02381 2.06616 R25 2.09401 -0.00948 0.00000 -0.02827 -0.02827 2.06574 A1 2.20384 -0.00444 0.00000 -0.02315 -0.02320 2.18064 A2 2.00157 0.00001 0.00000 -0.00643 -0.00639 1.99518 A3 2.07766 0.00442 0.00000 0.02974 0.02969 2.10735 A4 2.20629 -0.00468 0.00000 -0.02507 -0.02508 2.18122 A5 2.00141 -0.00007 0.00000 -0.00608 -0.00608 1.99533 A6 2.07545 0.00475 0.00000 0.03118 0.03118 2.10663 A7 1.85339 -0.00010 0.00000 0.00487 0.00479 1.85819 A8 1.93135 0.00074 0.00000 0.00490 0.00481 1.93617 A9 1.92436 -0.00039 0.00000 -0.01013 -0.01015 1.91420 A10 1.92464 0.00142 0.00000 0.01292 0.01281 1.93745 A11 1.90977 0.00016 0.00000 -0.00021 -0.00014 1.90963 A12 1.91932 -0.00175 0.00000 -0.01172 -0.01171 1.90761 A13 1.92630 0.00147 0.00000 0.01186 0.01177 1.93807 A14 1.93343 0.00038 0.00000 0.00267 0.00262 1.93605 A15 1.91804 -0.00159 0.00000 -0.01075 -0.01077 1.90727 A16 1.85047 0.00007 0.00000 0.00722 0.00716 1.85763 A17 1.91441 -0.00019 0.00000 -0.00316 -0.00311 1.91130 A18 1.92020 -0.00007 0.00000 -0.00726 -0.00727 1.91294 A19 2.02413 -0.00738 0.00000 -0.07047 -0.07044 1.95369 A20 1.91360 0.00077 0.00000 0.00843 0.00823 1.92183 A21 1.91604 0.00082 0.00000 0.00814 0.00795 1.92400 A22 1.87154 0.00125 0.00000 0.01908 0.01839 1.88994 A23 1.87116 0.00120 0.00000 0.01932 0.01862 1.88979 A24 1.85996 0.00430 0.00000 0.02305 0.02277 1.88274 A25 1.91912 -0.00036 0.00000 -0.00853 -0.00863 1.91049 A26 1.83323 -0.00153 0.00000 0.00117 0.00112 1.83435 A27 1.99229 -0.00010 0.00000 -0.02804 -0.02949 1.96280 A28 1.94852 0.00298 0.00000 0.03455 0.03446 1.98298 A29 1.95433 -0.00274 0.00000 -0.03791 -0.03951 1.91482 A30 1.81043 0.00217 0.00000 0.04680 0.04756 1.85799 A31 1.99461 -0.00057 0.00000 -0.03165 -0.03263 1.96198 A32 1.91005 0.00047 0.00000 0.00089 0.00079 1.91084 A33 1.83446 -0.00159 0.00000 0.00129 0.00095 1.83541 A34 1.95183 -0.00274 0.00000 -0.03653 -0.03776 1.91407 A35 1.82288 0.00174 0.00000 0.03540 0.03607 1.85895 A36 1.94532 0.00300 0.00000 0.03704 0.03691 1.98223 A37 1.88216 0.00102 0.00000 0.00819 0.00817 1.89033 A38 1.90000 -0.00147 0.00000 -0.00104 -0.00099 1.89901 A39 1.95938 0.00058 0.00000 0.00178 0.00170 1.96108 A40 1.84400 0.00193 0.00000 0.01194 0.01191 1.85591 A41 1.95092 -0.00180 0.00000 -0.01166 -0.01159 1.93933 A42 1.92298 -0.00018 0.00000 -0.00818 -0.00823 1.91475 A43 1.87986 0.00078 0.00000 0.00939 0.00932 1.88919 A44 1.89609 -0.00101 0.00000 0.00298 0.00299 1.89909 A45 1.95535 0.00085 0.00000 0.00533 0.00523 1.96058 A46 1.84221 0.00246 0.00000 0.01510 0.01500 1.85720 A47 1.94971 -0.00171 0.00000 -0.01107 -0.01099 1.93872 A48 1.93593 -0.00123 0.00000 -0.02018 -0.02021 1.91571 A49 1.90341 -0.00054 0.00000 -0.01074 -0.01040 1.89301 A50 1.90291 -0.00052 0.00000 -0.01004 -0.00987 1.89304 D1 0.00468 -0.00016 0.00000 -0.00367 -0.00358 0.00110 D2 -3.12741 -0.00008 0.00000 -0.00776 -0.00753 -3.13493 D3 3.12922 -0.00010 0.00000 0.00798 0.00782 3.13704 D4 -0.00287 -0.00003 0.00000 0.00390 0.00387 0.00100 D5 1.00075 0.00152 0.00000 0.00963 0.00966 1.01041 D6 -0.98669 -0.00124 0.00000 -0.01427 -0.01433 -1.00102 D7 -3.13152 0.00046 0.00000 0.00566 0.00571 -3.12581 D8 -2.15657 0.00148 0.00000 0.01986 0.01999 -2.13658 D9 2.13917 -0.00128 0.00000 -0.00404 -0.00399 2.13518 D10 -0.00566 0.00042 0.00000 0.01589 0.01605 0.01039 D11 -0.99697 -0.00147 0.00000 -0.01464 -0.01469 -1.01166 D12 0.99571 0.00058 0.00000 0.00307 0.00309 0.99880 D13 3.12954 -0.00030 0.00000 -0.00684 -0.00689 3.12265 D14 2.15336 -0.00135 0.00000 -0.01809 -0.01813 2.13523 D15 -2.13714 0.00070 0.00000 -0.00037 -0.00035 -2.13749 D16 -0.00331 -0.00018 0.00000 -0.01028 -0.01033 -0.01365 D17 -2.03811 -0.00129 0.00000 -0.01969 -0.01976 -2.05787 D18 0.00596 -0.00007 0.00000 -0.00185 -0.00186 0.00410 D19 2.13147 -0.00097 0.00000 -0.01641 -0.01639 2.11508 D20 0.00727 -0.00010 0.00000 -0.00280 -0.00279 0.00448 D21 2.05134 0.00113 0.00000 0.01505 0.01511 2.06645 D22 -2.10633 0.00022 0.00000 0.00048 0.00058 -2.10575 D23 2.11485 -0.00011 0.00000 -0.00232 -0.00239 2.11245 D24 -2.12427 0.00111 0.00000 0.01552 0.01551 -2.10876 D25 0.00124 0.00021 0.00000 0.00096 0.00098 0.00222 D26 -3.08439 -0.00007 0.00000 -0.00099 -0.00117 -3.08556 D27 -1.06124 0.00034 0.00000 0.01420 0.01433 -1.04691 D28 1.04444 -0.00056 0.00000 -0.00700 -0.00699 1.03745 D29 1.16649 0.00019 0.00000 -0.00093 -0.00105 1.16544 D30 -3.09354 0.00060 0.00000 0.01426 0.01444 -3.07909 D31 -0.98786 -0.00030 0.00000 -0.00693 -0.00687 -0.99473 D32 -0.95001 -0.00056 0.00000 -0.00937 -0.00939 -0.95941 D33 1.07314 -0.00016 0.00000 0.00582 0.00610 1.07925 D34 -3.10437 -0.00106 0.00000 -0.01537 -0.01521 -3.11958 D35 0.94771 0.00047 0.00000 0.00909 0.00911 0.95682 D36 -1.08190 0.00072 0.00000 0.00049 0.00026 -1.08164 D37 3.10951 0.00074 0.00000 0.00940 0.00929 3.11880 D38 -1.17302 -0.00021 0.00000 0.00329 0.00339 -1.16964 D39 3.08056 0.00004 0.00000 -0.00531 -0.00546 3.07509 D40 0.98878 0.00005 0.00000 0.00360 0.00357 0.99235 D41 3.08109 -0.00015 0.00000 0.00058 0.00071 3.08180 D42 1.05149 0.00010 0.00000 -0.00802 -0.00814 1.04335 D43 -1.04029 0.00011 0.00000 0.00089 0.00089 -1.03940 D44 1.67934 0.00336 0.00000 0.03360 0.03372 1.71306 D45 -2.39259 -0.00450 0.00000 -0.03584 -0.03627 -2.42886 D46 -0.39334 -0.00048 0.00000 0.00626 0.00607 -0.38727 D47 -1.67412 -0.00357 0.00000 -0.03730 -0.03743 -1.71156 D48 2.39647 0.00429 0.00000 0.03220 0.03262 2.42909 D49 0.39696 0.00024 0.00000 -0.00972 -0.00955 0.38741 D50 2.20174 -0.00366 0.00000 -0.07003 -0.06970 2.13204 D51 -0.00240 0.00006 0.00000 0.00252 0.00257 0.00017 D52 -2.09344 -0.00282 0.00000 -0.04230 -0.04214 -2.13558 D53 -1.98263 -0.00120 0.00000 -0.03285 -0.03268 -2.01531 D54 2.09642 0.00252 0.00000 0.03970 0.03958 2.13600 D55 0.00538 -0.00036 0.00000 -0.00512 -0.00513 0.00025 D56 -0.01144 0.00042 0.00000 0.01038 0.01033 -0.00111 D57 -2.21558 0.00415 0.00000 0.08292 0.08260 -2.13298 D58 1.97657 0.00126 0.00000 0.03811 0.03789 2.01445 D59 0.94043 0.00083 0.00000 0.00938 0.00930 0.94973 D60 -1.07160 -0.00084 0.00000 -0.01047 -0.01070 -1.08230 D61 3.09692 0.00040 0.00000 0.00483 0.00468 3.10161 D62 -1.08710 0.00116 0.00000 -0.00749 -0.00754 -1.09464 D63 -3.09913 -0.00051 0.00000 -0.02734 -0.02754 -3.12667 D64 1.06939 0.00072 0.00000 -0.01204 -0.01216 1.05723 D65 -3.10844 -0.00172 0.00000 -0.06410 -0.06341 3.11134 D66 1.16271 -0.00339 0.00000 -0.08395 -0.08341 1.07930 D67 -0.95195 -0.00215 0.00000 -0.06865 -0.06803 -1.01998 D68 -0.24519 0.00090 0.00000 0.01268 0.01248 -0.23271 D69 1.83404 0.00112 0.00000 0.02144 0.02147 1.85550 D70 -2.34158 0.00070 0.00000 0.02253 0.02334 -2.31824 D71 -0.93948 -0.00088 0.00000 -0.01027 -0.01031 -0.94979 D72 1.07796 0.00059 0.00000 0.00484 0.00489 1.08285 D73 -3.09517 -0.00051 0.00000 -0.00646 -0.00645 -3.10162 D74 3.11538 0.00157 0.00000 0.05825 0.05771 -3.11009 D75 -1.15037 0.00304 0.00000 0.07337 0.07291 -1.07745 D76 0.95969 0.00194 0.00000 0.06206 0.06158 1.02127 D77 1.08210 -0.00079 0.00000 0.01342 0.01358 1.09568 D78 3.09954 0.00069 0.00000 0.02853 0.02878 3.12832 D79 -1.07359 -0.00041 0.00000 0.01722 0.01744 -1.05615 D80 0.23611 -0.00029 0.00000 -0.00413 -0.00396 0.23215 D81 2.34138 -0.00086 0.00000 -0.02290 -0.02366 2.31772 D82 -1.83133 -0.00147 0.00000 -0.02523 -0.02544 -1.85677 Item Value Threshold Converged? Maximum Force 0.014050 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.141888 0.001800 NO RMS Displacement 0.027016 0.001200 NO Predicted change in Energy=-4.038749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600233 1.070120 0.009132 2 6 0 -1.601618 2.406036 0.014358 3 1 0 -1.679071 0.444296 0.893775 4 1 0 -1.680739 3.025282 0.903613 5 6 0 -0.172807 0.971840 -2.025756 6 1 0 -0.093753 0.582881 -3.049350 7 1 0 0.689909 0.579507 -1.477120 8 6 0 -0.176273 2.525745 -2.021014 9 1 0 0.686908 2.919205 -1.473996 10 1 0 -0.103151 2.921201 -3.042670 11 6 0 -4.567455 1.736959 -1.194515 12 6 0 -2.649278 0.969619 -2.246442 13 6 0 -2.652281 2.519081 -2.240235 14 1 0 -4.444729 1.734105 -0.106761 15 1 0 -2.565502 2.940949 -3.247420 16 1 0 -5.620809 1.736585 -1.486661 17 6 0 -1.488399 3.034578 -1.356871 18 1 0 -1.511708 4.126966 -1.316943 19 6 0 -1.484285 0.452480 -1.367577 20 1 0 -1.502215 -0.640045 -1.335550 21 8 0 -3.949787 2.889809 -1.753353 22 8 0 -3.946983 0.591102 -1.762312 23 1 0 -2.561997 0.555210 -3.257033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335927 0.000000 3 H 1.086492 2.151232 0.000000 4 H 2.151566 1.086509 2.581005 0.000000 5 C 2.487564 2.874105 3.327280 3.882227 0.000000 6 H 3.444009 3.870899 4.252137 4.910169 1.097854 7 H 2.773878 3.288131 3.354324 4.155680 1.095083 8 C 2.875413 2.487705 3.884177 3.326620 1.553916 9 H 3.293904 2.777749 4.162857 3.357087 2.199041 10 H 3.870563 3.443286 4.910620 4.251208 2.199767 11 C 3.270756 3.271885 3.791399 3.794081 4.537543 12 C 2.489621 2.876126 3.328398 3.884156 2.486285 13 C 2.875055 2.489952 3.882511 3.329252 2.930485 14 H 2.923263 2.923943 3.211471 3.213664 4.744777 15 H 3.877741 3.443022 4.916151 4.245115 3.330892 16 H 4.341267 4.342248 4.782655 4.785217 5.527765 17 C 2.395321 1.512664 3.436761 2.268671 2.536351 18 H 3.333260 2.177624 4.298529 2.484583 3.499984 19 C 1.513357 2.395807 2.269740 3.437471 1.556570 20 H 2.177715 3.333278 2.485350 4.298877 2.200428 21 O 3.455144 2.978714 4.259574 3.496627 4.244806 22 O 2.979044 3.457062 3.495680 4.262423 3.802468 23 H 3.443538 3.879418 4.245123 4.918216 2.719899 6 7 8 9 10 6 H 0.000000 7 H 1.756714 0.000000 8 C 2.199774 2.198621 0.000000 9 H 2.923967 2.339702 1.095044 0.000000 10 H 2.338349 2.926332 1.097959 1.756398 0.000000 11 C 4.978586 5.390681 4.537374 5.392973 4.974749 12 C 2.706462 3.448799 2.930546 3.940520 3.305362 13 C 3.309018 3.938848 2.485703 3.449262 2.702530 14 H 5.377280 5.438335 4.744552 5.441277 5.373832 15 H 3.421880 4.394095 2.717514 3.704548 2.470928 16 H 5.858445 6.415924 5.527322 6.417636 5.853976 17 C 3.289429 3.284335 1.556172 2.181511 2.184877 18 H 4.191941 4.178186 2.200684 2.513417 2.532990 19 C 2.186080 2.180655 2.536987 3.287878 3.287561 20 H 2.533066 2.512520 3.500030 4.180872 4.189763 21 O 4.676593 5.190431 3.800472 4.645196 4.057084 22 O 4.062501 4.645668 4.245942 5.193856 4.673727 23 H 2.477120 3.707232 3.332031 4.395802 3.419033 11 12 13 14 15 11 C 0.000000 12 C 2.318354 0.000000 13 C 2.318003 1.549477 0.000000 14 H 1.094659 2.895914 2.894956 0.000000 15 H 3.109956 2.212491 1.095411 3.853791 0.000000 16 H 1.093116 3.161567 3.161065 1.813089 3.726348 17 C 3.345259 2.530421 1.549416 3.463220 2.177864 18 H 3.881329 3.482366 2.176849 3.974033 2.498772 19 C 3.344514 1.548240 2.529147 3.463589 3.300806 20 H 3.881461 2.176349 3.481548 3.975537 4.196349 21 O 1.422278 2.370989 1.434578 2.071687 2.037424 22 O 1.421397 1.435860 2.371026 2.072452 3.104161 23 H 3.110044 1.095740 2.213327 3.854697 2.385760 16 17 18 19 20 16 H 0.000000 17 C 4.333410 0.000000 18 H 4.756831 1.093366 0.000000 19 C 4.332890 2.582123 3.674937 0.000000 20 H 4.757523 3.674710 4.767057 1.093141 0.000000 21 O 2.047771 2.497315 2.768617 3.488279 4.315673 22 O 2.046903 3.489926 4.316393 2.497981 2.770332 23 H 3.726419 3.303103 4.198154 2.177628 2.498774 21 22 23 21 O 0.000000 22 O 2.298725 0.000000 23 H 3.104410 2.038054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625598 -0.667869 1.480023 2 6 0 0.627151 0.668057 1.479871 3 1 0 0.550662 -1.289958 2.367635 4 1 0 0.554668 1.291044 2.367077 5 6 0 2.040678 -0.777465 -0.562894 6 1 0 2.112796 -1.170708 -1.585363 7 1 0 2.905786 -1.169487 -0.017815 8 6 0 2.040621 0.776450 -0.564397 9 1 0 2.907895 1.170206 -0.024106 10 1 0 2.108526 1.167636 -1.588055 11 6 0 -2.347273 0.000653 0.291341 12 6 0 -0.437061 -0.775126 -0.768858 13 6 0 -0.436656 0.774351 -0.768880 14 1 0 -2.218086 0.001900 1.378350 15 1 0 -0.354951 1.191977 -1.778255 16 1 0 -3.402345 0.001422 0.005461 17 6 0 0.733579 1.290833 0.105471 18 1 0 0.712885 2.383422 0.141132 19 6 0 0.732011 -1.291290 0.105151 20 1 0 0.711895 -2.383635 0.141688 21 8 0 -1.730433 1.149886 -0.275799 22 8 0 -1.732683 -1.148838 -0.275507 23 1 0 -0.356694 -1.193783 -1.778270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0402492 1.1593087 1.0565321 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1944605508 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.03D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\endo-optfreq631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002181 -0.003113 0.000937 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585329926 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019961 -0.003797212 -0.001248741 2 6 -0.000062583 0.003778576 -0.001062404 3 1 0.000097099 0.001053724 0.000882218 4 1 0.000022322 -0.001141330 0.000920706 5 6 0.000782049 -0.001037645 -0.000657131 6 1 -0.000482544 0.000230595 0.000041373 7 1 -0.000765484 0.000173850 0.000267718 8 6 0.000798178 0.001069383 -0.000858982 9 1 -0.000772707 -0.000209398 0.000365326 10 1 -0.000437670 -0.000284702 0.000067626 11 6 0.007717873 0.000334098 -0.007987747 12 6 -0.005273108 -0.002513907 0.001831429 13 6 -0.004619472 0.002547748 0.002026199 14 1 -0.002058866 -0.000115605 0.002459162 15 1 0.001032835 -0.000256760 -0.000850385 16 1 -0.002142628 0.000016625 0.002000027 17 6 -0.000292203 0.000339144 0.000444006 18 1 0.000051388 0.000341220 -0.000118969 19 6 -0.000005609 -0.000278295 0.000997614 20 1 0.000013472 -0.000491735 -0.000132165 21 8 0.002362715 -0.005389204 0.000676417 22 8 0.003029017 0.005224757 0.000574729 23 1 0.001025886 0.000406074 -0.000638027 ------------------------------------------------------------------- Cartesian Forces: Max 0.007987747 RMS 0.002190630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005247927 RMS 0.000902938 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.31D-03 DEPred=-4.04D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0036D-01 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01175 0.01296 0.01617 Eigenvalues --- 0.01862 0.01956 0.02894 0.03152 0.03706 Eigenvalues --- 0.04221 0.04473 0.04584 0.04862 0.04903 Eigenvalues --- 0.04933 0.05021 0.05485 0.06582 0.07025 Eigenvalues --- 0.07462 0.07574 0.07729 0.07741 0.08319 Eigenvalues --- 0.08399 0.08809 0.09230 0.09807 0.10109 Eigenvalues --- 0.11679 0.12091 0.12352 0.15438 0.15999 Eigenvalues --- 0.16846 0.18518 0.20635 0.23489 0.24148 Eigenvalues --- 0.25550 0.25745 0.26914 0.27438 0.28032 Eigenvalues --- 0.30081 0.32058 0.32866 0.32978 0.33152 Eigenvalues --- 0.33239 0.33270 0.33319 0.33357 0.33855 Eigenvalues --- 0.34463 0.34711 0.35868 0.36028 0.36637 Eigenvalues --- 0.39102 0.39144 0.51796 RFO step: Lambda=-4.86891187D-04 EMin= 3.66023742D-03 Quartic linear search produced a step of 0.16564. Iteration 1 RMS(Cart)= 0.00644499 RMS(Int)= 0.00007568 Iteration 2 RMS(Cart)= 0.00004517 RMS(Int)= 0.00006071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52454 0.00247 -0.00169 0.00611 0.00436 2.52890 R2 2.05317 0.00010 0.00377 -0.00199 0.00178 2.05495 R3 2.85983 -0.00047 -0.00042 -0.00153 -0.00197 2.85786 R4 2.05320 0.00010 0.00166 -0.00070 0.00097 2.05417 R5 2.85852 -0.00017 -0.00063 -0.00019 -0.00085 2.85767 R6 2.07464 -0.00015 -0.00194 0.00066 -0.00128 2.07336 R7 2.06941 -0.00053 -0.00279 -0.00013 -0.00293 2.06648 R8 2.93648 0.00112 0.00232 0.00296 0.00527 2.94175 R9 2.94149 -0.00008 0.00074 -0.00106 -0.00032 2.94117 R10 2.06933 -0.00050 -0.00267 -0.00010 -0.00277 2.06656 R11 2.07484 -0.00019 -0.00166 0.00035 -0.00131 2.07353 R12 2.94074 0.00001 0.00070 -0.00029 0.00040 2.94114 R13 2.06861 0.00221 -0.00091 0.00815 0.00725 2.07585 R14 2.06569 0.00153 -0.00175 0.00635 0.00460 2.07029 R15 2.68772 -0.00407 -0.00575 -0.00968 -0.01538 2.67234 R16 2.68605 -0.00382 -0.00564 -0.00900 -0.01459 2.67146 R17 2.92809 0.00039 -0.00273 0.00581 0.00308 2.93117 R18 2.92575 -0.00015 -0.00221 0.00105 -0.00114 2.92461 R19 2.71338 -0.00525 -0.00247 -0.01378 -0.01627 2.69711 R20 2.07065 0.00052 -0.00348 0.00398 0.00050 2.07115 R21 2.07003 0.00076 -0.00250 0.00422 0.00172 2.07175 R22 2.92797 -0.00043 -0.00133 -0.00118 -0.00250 2.92548 R23 2.71096 -0.00474 -0.00247 -0.01208 -0.01456 2.69640 R24 2.06616 0.00034 -0.00394 0.00363 -0.00032 2.06584 R25 2.06574 0.00049 -0.00468 0.00463 -0.00005 2.06569 A1 2.18064 -0.00139 -0.00384 -0.00866 -0.01251 2.16813 A2 1.99518 -0.00002 -0.00106 0.00270 0.00165 1.99683 A3 2.10735 0.00141 0.00492 0.00597 0.01087 2.11822 A4 2.18122 -0.00148 -0.00415 -0.00921 -0.01337 2.16785 A5 1.99533 -0.00003 -0.00101 0.00273 0.00172 1.99705 A6 2.10663 0.00152 0.00516 0.00650 0.01166 2.11829 A7 1.85819 0.00031 0.00079 0.00512 0.00590 1.86409 A8 1.93617 -0.00013 0.00080 -0.00135 -0.00057 1.93560 A9 1.91420 -0.00009 -0.00168 -0.00080 -0.00249 1.91171 A10 1.93745 0.00010 0.00212 -0.00093 0.00117 1.93862 A11 1.90963 -0.00040 -0.00002 -0.00512 -0.00513 1.90449 A12 1.90761 0.00019 -0.00194 0.00298 0.00104 1.90865 A13 1.93807 0.00005 0.00195 -0.00152 0.00040 1.93848 A14 1.93605 -0.00009 0.00043 -0.00115 -0.00072 1.93533 A15 1.90727 0.00016 -0.00178 0.00316 0.00137 1.90864 A16 1.85763 0.00033 0.00119 0.00522 0.00640 1.86402 A17 1.91130 -0.00036 -0.00052 -0.00550 -0.00600 1.90530 A18 1.91294 -0.00009 -0.00120 -0.00032 -0.00153 1.91141 A19 1.95369 -0.00238 -0.01167 -0.01946 -0.03110 1.92259 A20 1.92183 0.00057 0.00136 0.00567 0.00696 1.92879 A21 1.92400 0.00038 0.00132 0.00391 0.00515 1.92915 A22 1.88994 0.00047 0.00305 0.00493 0.00779 1.89773 A23 1.88979 0.00053 0.00308 0.00534 0.00825 1.89803 A24 1.88274 0.00052 0.00377 0.00026 0.00396 1.88670 A25 1.91049 0.00035 -0.00143 0.00363 0.00219 1.91268 A26 1.83435 -0.00060 0.00018 -0.00223 -0.00207 1.83227 A27 1.96280 -0.00019 -0.00488 -0.00210 -0.00723 1.95557 A28 1.98298 0.00010 0.00571 -0.00497 0.00073 1.98372 A29 1.91482 -0.00033 -0.00654 0.00043 -0.00641 1.90842 A30 1.85799 0.00066 0.00788 0.00496 0.01298 1.87096 A31 1.96198 -0.00015 -0.00540 -0.00092 -0.00649 1.95549 A32 1.91084 0.00032 0.00013 0.00136 0.00148 1.91232 A33 1.83541 -0.00068 0.00016 -0.00302 -0.00293 1.83247 A34 1.91407 -0.00035 -0.00625 0.00039 -0.00610 1.90797 A35 1.85895 0.00068 0.00597 0.00655 0.01265 1.87160 A36 1.98223 0.00017 0.00611 -0.00451 0.00160 1.98383 A37 1.89033 0.00006 0.00135 -0.00150 -0.00015 1.89017 A38 1.89901 0.00010 -0.00016 0.00009 -0.00008 1.89893 A39 1.96108 0.00004 0.00028 0.00342 0.00368 1.96476 A40 1.85591 -0.00070 0.00197 -0.00702 -0.00506 1.85085 A41 1.93933 0.00020 -0.00192 0.00157 -0.00034 1.93899 A42 1.91475 0.00025 -0.00136 0.00279 0.00142 1.91617 A43 1.88919 0.00014 0.00154 -0.00152 0.00001 1.88920 A44 1.89909 0.00008 0.00050 -0.00008 0.00040 1.89949 A45 1.96058 0.00002 0.00087 0.00327 0.00412 1.96470 A46 1.85720 -0.00078 0.00248 -0.00821 -0.00575 1.85145 A47 1.93872 0.00018 -0.00182 0.00173 -0.00009 1.93863 A48 1.91571 0.00031 -0.00335 0.00411 0.00075 1.91646 A49 1.89301 0.00033 -0.00172 0.00196 0.00032 1.89333 A50 1.89304 0.00043 -0.00164 0.00186 0.00028 1.89332 D1 0.00110 0.00000 -0.00059 -0.00004 -0.00063 0.00047 D2 -3.13493 0.00000 -0.00125 -0.00497 -0.00613 -3.14106 D3 3.13704 0.00001 0.00130 0.00258 0.00379 3.14082 D4 0.00100 0.00001 0.00064 -0.00234 -0.00171 -0.00070 D5 1.01041 -0.00027 0.00160 -0.00284 -0.00124 1.00917 D6 -1.00102 0.00053 -0.00237 0.00771 0.00533 -0.99569 D7 -3.12581 0.00007 0.00095 0.00044 0.00139 -3.12442 D8 -2.13658 -0.00028 0.00331 -0.00038 0.00296 -2.13362 D9 2.13518 0.00052 -0.00066 0.01016 0.00952 2.14470 D10 0.01039 0.00006 0.00266 0.00289 0.00559 0.01598 D11 -1.01166 0.00029 -0.00243 0.00648 0.00404 -1.00762 D12 0.99880 -0.00045 0.00051 -0.00256 -0.00204 0.99676 D13 3.12265 -0.00003 -0.00114 0.00327 0.00213 3.12477 D14 2.13523 0.00030 -0.00300 0.00184 -0.00120 2.13404 D15 -2.13749 -0.00044 -0.00006 -0.00719 -0.00728 -2.14477 D16 -0.01365 -0.00002 -0.00171 -0.00136 -0.00311 -0.01676 D17 -2.05787 -0.00040 -0.00327 -0.00652 -0.00981 -2.06768 D18 0.00410 -0.00003 -0.00031 -0.00172 -0.00203 0.00207 D19 2.11508 -0.00009 -0.00271 -0.00077 -0.00349 2.11160 D20 0.00448 -0.00003 -0.00046 -0.00160 -0.00206 0.00242 D21 2.06645 0.00035 0.00250 0.00321 0.00573 2.07218 D22 -2.10575 0.00028 0.00010 0.00415 0.00427 -2.10148 D23 2.11245 -0.00034 -0.00040 -0.00661 -0.00703 2.10543 D24 -2.10876 0.00004 0.00257 -0.00181 0.00076 -2.10800 D25 0.00222 -0.00003 0.00016 -0.00086 -0.00070 0.00152 D26 -3.08556 0.00021 -0.00019 0.00472 0.00449 -3.08107 D27 -1.04691 -0.00002 0.00237 -0.00040 0.00200 -1.04491 D28 1.03745 -0.00002 -0.00116 0.00052 -0.00063 1.03682 D29 1.16544 0.00012 -0.00017 0.00194 0.00174 1.16718 D30 -3.07909 -0.00012 0.00239 -0.00317 -0.00075 -3.07984 D31 -0.99473 -0.00012 -0.00114 -0.00225 -0.00338 -0.99812 D32 -0.95941 0.00012 -0.00156 0.00443 0.00287 -0.95653 D33 1.07925 -0.00011 0.00101 -0.00068 0.00038 1.07963 D34 -3.11958 -0.00011 -0.00252 0.00024 -0.00225 -3.12183 D35 0.95682 -0.00017 0.00151 -0.00431 -0.00280 0.95402 D36 -1.08164 0.00005 0.00004 -0.00002 -0.00002 -1.08166 D37 3.11880 0.00006 0.00154 0.00000 0.00151 3.12031 D38 -1.16964 -0.00010 0.00056 -0.00095 -0.00038 -1.17001 D39 3.07509 0.00012 -0.00090 0.00333 0.00240 3.07749 D40 0.99235 0.00012 0.00059 0.00335 0.00393 0.99628 D41 3.08180 -0.00024 0.00012 -0.00392 -0.00378 3.07803 D42 1.04335 -0.00002 -0.00135 0.00036 -0.00100 1.04234 D43 -1.03940 -0.00002 0.00015 0.00039 0.00053 -1.03887 D44 1.71306 0.00101 0.00558 0.00562 0.01127 1.72432 D45 -2.42886 -0.00126 -0.00601 -0.01168 -0.01780 -2.44666 D46 -0.38727 -0.00010 0.00100 -0.00263 -0.00166 -0.38893 D47 -1.71156 -0.00110 -0.00620 -0.00606 -0.01231 -1.72387 D48 2.42909 0.00126 0.00540 0.01208 0.01760 2.44669 D49 0.38741 0.00014 -0.00158 0.00330 0.00175 0.38916 D50 2.13204 -0.00029 -0.01154 0.00065 -0.01084 2.12121 D51 0.00017 0.00002 0.00043 -0.00019 0.00024 0.00041 D52 -2.13558 0.00004 -0.00698 0.00623 -0.00073 -2.13631 D53 -2.01531 -0.00034 -0.00541 -0.00461 -0.01000 -2.02531 D54 2.13600 -0.00002 0.00656 -0.00545 0.00108 2.13708 D55 0.00025 0.00000 -0.00085 0.00096 0.00011 0.00036 D56 -0.00111 0.00001 0.00171 -0.00106 0.00064 -0.00047 D57 -2.13298 0.00032 0.01368 -0.00190 0.01171 -2.12126 D58 2.01445 0.00034 0.00628 0.00451 0.01074 2.02520 D59 0.94973 -0.00024 0.00154 -0.00534 -0.00381 0.94593 D60 -1.08230 -0.00004 -0.00177 0.00081 -0.00101 -1.08330 D61 3.10161 0.00004 0.00078 0.00131 0.00206 3.10367 D62 -1.09464 0.00021 -0.00125 -0.00189 -0.00314 -1.09777 D63 -3.12667 0.00042 -0.00456 0.00426 -0.00033 -3.12700 D64 1.05723 0.00049 -0.00201 0.00476 0.00273 1.05997 D65 3.11134 -0.00046 -0.01050 -0.00525 -0.01563 3.09571 D66 1.07930 -0.00026 -0.01382 0.00090 -0.01282 1.06648 D67 -1.01998 -0.00018 -0.01127 0.00140 -0.00976 -1.02973 D68 -0.23271 0.00006 0.00207 -0.00227 -0.00024 -0.23295 D69 1.85550 0.00016 0.00356 -0.00206 0.00150 1.85700 D70 -2.31824 0.00026 0.00387 -0.00113 0.00289 -2.31535 D71 -0.94979 0.00027 -0.00171 0.00484 0.00312 -0.94667 D72 1.08285 0.00002 0.00081 -0.00056 0.00026 1.08311 D73 -3.10162 -0.00001 -0.00107 -0.00126 -0.00232 -3.10394 D74 -3.11009 0.00047 0.00956 0.00482 0.01428 -3.09582 D75 -1.07745 0.00022 0.01208 -0.00058 0.01142 -1.06604 D76 1.02127 0.00019 0.01020 -0.00127 0.00883 1.03010 D77 1.09568 -0.00026 0.00225 -0.00084 0.00143 1.09710 D78 3.12832 -0.00051 0.00477 -0.00624 -0.00144 3.12688 D79 -1.05615 -0.00054 0.00289 -0.00694 -0.00402 -1.06017 D80 0.23215 -0.00005 -0.00066 0.00075 0.00013 0.23228 D81 2.31772 -0.00023 -0.00392 0.00135 -0.00273 2.31499 D82 -1.85677 -0.00009 -0.00421 0.00359 -0.00065 -1.85742 Item Value Threshold Converged? Maximum Force 0.005248 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.026109 0.001800 NO RMS Displacement 0.006455 0.001200 NO Predicted change in Energy=-3.394816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599803 1.069276 0.009712 2 6 0 -1.602584 2.407499 0.014589 3 1 0 -1.672765 0.454247 0.903537 4 1 0 -1.677655 3.015209 0.912734 5 6 0 -0.178071 0.970166 -2.027942 6 1 0 -0.105784 0.581949 -3.051593 7 1 0 0.682325 0.577111 -1.479268 8 6 0 -0.181350 2.526861 -2.023280 9 1 0 0.678801 2.920118 -1.474283 10 1 0 -0.112821 2.921258 -3.044921 11 6 0 -4.557114 1.736950 -1.203628 12 6 0 -2.648883 0.969369 -2.244792 13 6 0 -2.652056 2.520463 -2.238894 14 1 0 -4.450229 1.732987 -0.110353 15 1 0 -2.552529 2.935927 -3.248549 16 1 0 -5.617419 1.736259 -1.479277 17 6 0 -1.490936 3.037971 -1.355387 18 1 0 -1.513017 4.130295 -1.317687 19 6 0 -1.486502 0.449530 -1.365126 20 1 0 -1.504360 -0.643039 -1.335572 21 8 0 -3.944712 2.885125 -1.757207 22 8 0 -3.940613 0.595947 -1.766223 23 1 0 -2.548180 0.562032 -3.257295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338235 0.000000 3 H 1.087432 2.147172 0.000000 4 H 2.146664 1.087019 2.560983 0.000000 5 C 2.486600 2.875257 3.330744 3.883109 0.000000 6 H 3.441099 3.869692 4.256147 4.909931 1.097177 7 H 2.769006 3.286752 3.352507 4.151566 1.093534 8 C 2.875694 2.487381 3.884109 3.331305 1.556706 9 H 3.289360 2.772045 4.155046 3.355559 2.200700 10 H 3.869332 3.441504 4.910182 4.256826 2.201195 11 C 3.265528 3.265415 3.795385 3.795289 4.521446 12 C 2.488642 2.875372 3.336186 3.885706 2.480310 13 C 2.875658 2.488441 3.886275 3.335714 2.927204 14 H 2.929140 2.929106 3.221407 3.221485 4.744511 15 H 3.874060 3.439434 4.916558 4.252995 3.315441 16 H 4.336265 4.336023 4.783477 4.783217 5.520366 17 C 2.398146 1.512215 3.436776 2.275908 2.540032 18 H 3.337568 2.179681 4.297986 2.499060 3.503279 19 C 1.512317 2.398069 2.276302 3.436262 1.556400 20 H 2.179661 3.337419 2.499201 4.297405 2.200193 21 O 3.452232 2.975391 4.260337 3.505004 4.234141 22 O 2.976135 3.452447 3.505829 4.260354 3.790153 23 H 3.439484 3.873645 4.253293 4.915794 2.700981 6 7 8 9 10 6 H 0.000000 7 H 1.758791 0.000000 8 C 2.201322 2.200774 0.000000 9 H 2.927544 2.343015 1.093576 0.000000 10 H 2.339329 2.928916 1.097267 1.758855 0.000000 11 C 4.956142 5.373353 4.521405 5.374751 4.954260 12 C 2.695992 3.440471 2.926357 3.933521 3.298740 13 C 3.301789 3.933413 2.480104 3.440779 2.694073 14 H 5.371218 5.436276 4.744771 5.438431 5.369990 15 H 3.400965 4.377059 2.700205 3.686429 2.448235 16 H 5.846600 6.405497 5.520130 6.406554 5.844319 17 C 3.290563 3.285459 1.556384 2.176186 2.183426 18 H 4.192552 4.179803 2.200500 2.508609 2.530941 19 C 2.183595 2.175573 2.540058 3.286983 3.289096 20 H 2.530086 2.508188 3.503079 4.181091 4.190759 21 O 4.660195 5.178189 3.789728 4.632293 4.042636 22 O 4.044537 4.631874 4.233977 5.179380 4.657696 23 H 2.451124 3.687516 3.314397 4.376426 3.397355 11 12 13 14 15 11 C 0.000000 12 C 2.305331 0.000000 13 C 2.305410 1.551108 0.000000 14 H 1.098494 2.895478 2.895554 0.000000 15 H 3.104450 2.210014 1.096321 3.859612 0.000000 16 H 1.095549 3.160117 3.159964 1.798970 3.736721 17 C 3.334237 2.531994 1.548095 3.465618 2.172891 18 H 3.873969 3.484418 2.176601 3.978939 2.497064 19 C 3.333495 1.547635 2.531946 3.464881 3.296341 20 H 3.873121 2.176344 3.484385 3.978041 4.191317 21 O 1.414140 2.363690 1.426871 2.072461 2.040798 22 O 1.413674 1.427249 2.363801 2.072311 3.098318 23 H 3.103836 1.096005 2.209837 3.859038 2.373915 16 17 18 19 20 16 H 0.000000 17 C 4.328702 0.000000 18 H 4.754328 1.093198 0.000000 19 C 4.328184 2.588463 3.681167 0.000000 20 H 4.753837 3.681087 4.773375 1.093114 0.000000 21 O 2.048191 2.491152 2.767086 3.482620 4.310572 22 O 2.048006 3.483271 4.311150 2.490979 2.766925 23 H 3.736360 3.296254 4.191198 2.172584 2.496954 21 22 23 21 O 0.000000 22 O 2.289199 0.000000 23 H 3.097955 2.040420 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627833 -0.669562 1.480237 2 6 0 0.627608 0.668672 1.480570 3 1 0 0.560417 -1.281411 2.376677 4 1 0 0.560418 1.279572 2.377174 5 6 0 2.034057 -0.778307 -0.567662 6 1 0 2.097935 -1.170136 -1.590494 7 1 0 2.897801 -1.171137 -0.024111 8 6 0 2.033744 0.778398 -0.568285 9 1 0 2.898726 1.171876 -0.027092 10 1 0 2.095354 1.169191 -1.591750 11 6 0 -2.337231 -0.000371 0.286816 12 6 0 -0.438309 -0.775125 -0.765990 13 6 0 -0.438516 0.775983 -0.765360 14 1 0 -2.222159 -0.000824 1.379267 15 1 0 -0.345781 1.187824 -1.777144 16 1 0 -3.399572 0.000025 0.019123 17 6 0 0.730168 1.294272 0.107653 18 1 0 0.710426 2.386759 0.141791 19 6 0 0.729654 -1.294191 0.106711 20 1 0 0.709962 -2.386616 0.140124 21 8 0 -1.726836 1.144746 -0.275249 22 8 0 -1.727115 -1.144453 -0.276487 23 1 0 -0.345968 -1.186090 -1.777824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0397967 1.1642488 1.0610818 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1404275166 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.97D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\endo-optfreq631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000278 -0.000468 -0.000166 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585683175 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074936 -0.001078333 -0.000125450 2 6 0.000291596 0.000920399 -0.000221352 3 1 0.000018026 0.000508724 -0.000286455 4 1 -0.000004587 -0.000331659 -0.000067290 5 6 0.000053567 0.000314612 -0.000008342 6 1 0.000011128 0.000073169 -0.000215089 7 1 0.000458983 0.000099088 0.000151827 8 6 0.000106999 -0.000332629 -0.000009032 9 1 0.000411836 -0.000084294 0.000162813 10 1 0.000010843 -0.000069877 -0.000153947 11 6 -0.000291487 0.000152601 -0.000532179 12 6 -0.001150771 -0.001284085 0.000501077 13 6 -0.000874461 0.001332392 0.000405117 14 1 -0.000061618 -0.000001572 0.000667139 15 1 -0.000092004 0.000117420 -0.000413803 16 1 -0.000708597 -0.000006605 -0.000064408 17 6 -0.000063024 -0.000630199 0.000561836 18 1 0.000000271 0.000437958 0.000048989 19 6 0.000173064 0.000623930 0.000724517 20 1 -0.000025321 -0.000495807 0.000045516 21 8 0.000749555 -0.001075610 -0.000251044 22 8 0.000934394 0.000991088 -0.000338641 23 1 -0.000023329 -0.000180712 -0.000581801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332392 RMS 0.000497355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767921 RMS 0.000247447 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.53D-04 DEPred=-3.39D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.16D-02 DXNew= 8.4853D-01 2.4485D-01 Trust test= 1.04D+00 RLast= 8.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00627 0.01162 0.01294 0.01619 Eigenvalues --- 0.01842 0.01961 0.02875 0.03161 0.03711 Eigenvalues --- 0.04254 0.04472 0.04608 0.04828 0.04895 Eigenvalues --- 0.04941 0.05020 0.05496 0.06546 0.06964 Eigenvalues --- 0.07465 0.07572 0.07740 0.07813 0.08335 Eigenvalues --- 0.08411 0.08803 0.08983 0.09883 0.10141 Eigenvalues --- 0.11754 0.12159 0.12336 0.14852 0.16000 Eigenvalues --- 0.16842 0.18527 0.20507 0.23445 0.24156 Eigenvalues --- 0.25561 0.25579 0.27209 0.27665 0.28046 Eigenvalues --- 0.30078 0.32654 0.32929 0.33035 0.33165 Eigenvalues --- 0.33254 0.33274 0.33326 0.33358 0.33873 Eigenvalues --- 0.34094 0.35547 0.35942 0.36010 0.36904 Eigenvalues --- 0.38086 0.39116 0.51553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.03988284D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05484 -0.05484 Iteration 1 RMS(Cart)= 0.00457131 RMS(Int)= 0.00001087 Iteration 2 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52890 0.00033 0.00024 0.00048 0.00072 2.52962 R2 2.05495 -0.00052 0.00010 -0.00126 -0.00117 2.05378 R3 2.85786 -0.00045 -0.00011 -0.00155 -0.00166 2.85621 R4 2.05417 -0.00024 0.00005 -0.00060 -0.00055 2.05362 R5 2.85767 -0.00042 -0.00005 -0.00152 -0.00157 2.85610 R6 2.07336 0.00018 -0.00007 0.00043 0.00036 2.07373 R7 2.06648 0.00040 -0.00016 0.00108 0.00092 2.06740 R8 2.94175 -0.00031 0.00029 -0.00121 -0.00092 2.94083 R9 2.94117 0.00053 -0.00002 0.00203 0.00202 2.94319 R10 2.06656 0.00037 -0.00015 0.00101 0.00085 2.06741 R11 2.07353 0.00012 -0.00007 0.00027 0.00020 2.07374 R12 2.94114 0.00051 0.00002 0.00187 0.00189 2.94303 R13 2.07585 0.00066 0.00040 0.00200 0.00240 2.07825 R14 2.07029 0.00070 0.00025 0.00208 0.00233 2.07262 R15 2.67234 -0.00013 -0.00084 -0.00077 -0.00161 2.67072 R16 2.67146 0.00005 -0.00080 -0.00028 -0.00107 2.67038 R17 2.93117 0.00069 0.00017 0.00286 0.00303 2.93420 R18 2.92461 0.00077 -0.00006 0.00289 0.00283 2.92743 R19 2.69711 -0.00060 -0.00089 -0.00181 -0.00270 2.69441 R20 2.07115 0.00060 0.00003 0.00170 0.00173 2.07288 R21 2.07175 0.00042 0.00009 0.00116 0.00126 2.07301 R22 2.92548 0.00065 -0.00014 0.00253 0.00240 2.92787 R23 2.69640 -0.00048 -0.00080 -0.00148 -0.00227 2.69412 R24 2.06584 0.00044 -0.00002 0.00115 0.00114 2.06698 R25 2.06569 0.00050 0.00000 0.00130 0.00130 2.06699 A1 2.16813 -0.00031 -0.00069 -0.00215 -0.00283 2.16530 A2 1.99683 0.00008 0.00009 0.00025 0.00034 1.99717 A3 2.11822 0.00022 0.00060 0.00190 0.00250 2.12072 A4 2.16785 -0.00027 -0.00073 -0.00190 -0.00263 2.16522 A5 1.99705 0.00005 0.00009 -0.00002 0.00007 1.99712 A6 2.11829 0.00022 0.00064 0.00192 0.00256 2.12085 A7 1.86409 0.00004 0.00032 0.00061 0.00093 1.86501 A8 1.93560 -0.00005 -0.00003 -0.00128 -0.00131 1.93429 A9 1.91171 0.00003 -0.00014 0.00043 0.00029 1.91200 A10 1.93862 -0.00022 0.00006 -0.00190 -0.00184 1.93679 A11 1.90449 0.00017 -0.00028 0.00232 0.00204 1.90653 A12 1.90865 0.00003 0.00006 -0.00008 -0.00002 1.90863 A13 1.93848 -0.00021 0.00002 -0.00175 -0.00173 1.93675 A14 1.93533 -0.00004 -0.00004 -0.00105 -0.00109 1.93424 A15 1.90864 0.00007 0.00008 -0.00003 0.00005 1.90869 A16 1.86402 0.00004 0.00035 0.00064 0.00099 1.86501 A17 1.90530 0.00015 -0.00033 0.00185 0.00152 1.90682 A18 1.91141 -0.00001 -0.00008 0.00041 0.00033 1.91174 A19 1.92259 -0.00013 -0.00171 -0.00163 -0.00333 1.91926 A20 1.92879 0.00012 0.00038 0.00014 0.00052 1.92931 A21 1.92915 0.00012 0.00028 0.00015 0.00043 1.92958 A22 1.89773 0.00029 0.00043 0.00179 0.00221 1.89995 A23 1.89803 0.00028 0.00045 0.00170 0.00215 1.90019 A24 1.88670 -0.00068 0.00022 -0.00209 -0.00189 1.88481 A25 1.91268 -0.00016 0.00012 -0.00105 -0.00093 1.91175 A26 1.83227 -0.00030 -0.00011 -0.00121 -0.00133 1.83094 A27 1.95557 0.00010 -0.00040 -0.00080 -0.00120 1.95437 A28 1.98372 0.00049 0.00004 0.00367 0.00371 1.98743 A29 1.90842 -0.00004 -0.00035 -0.00024 -0.00059 1.90782 A30 1.87096 -0.00009 0.00071 -0.00035 0.00036 1.87132 A31 1.95549 0.00008 -0.00036 -0.00088 -0.00124 1.95425 A32 1.91232 -0.00015 0.00008 -0.00072 -0.00064 1.91168 A33 1.83247 -0.00029 -0.00016 -0.00114 -0.00131 1.83116 A34 1.90797 -0.00002 -0.00033 0.00001 -0.00033 1.90763 A35 1.87160 -0.00011 0.00069 -0.00096 -0.00027 1.87133 A36 1.98383 0.00048 0.00009 0.00368 0.00377 1.98760 A37 1.89017 -0.00021 -0.00001 -0.00144 -0.00145 1.88873 A38 1.89893 0.00018 0.00000 0.00135 0.00135 1.90028 A39 1.96476 0.00000 0.00020 -0.00047 -0.00027 1.96449 A40 1.85085 0.00009 -0.00028 0.00105 0.00077 1.85163 A41 1.93899 0.00006 -0.00002 -0.00027 -0.00029 1.93869 A42 1.91617 -0.00010 0.00008 -0.00009 -0.00002 1.91616 A43 1.88920 -0.00019 0.00000 -0.00067 -0.00067 1.88853 A44 1.89949 0.00014 0.00002 0.00084 0.00087 1.90035 A45 1.96470 0.00000 0.00023 -0.00035 -0.00013 1.96457 A46 1.85145 0.00007 -0.00032 0.00065 0.00033 1.85178 A47 1.93863 0.00007 0.00000 0.00001 0.00001 1.93863 A48 1.91646 -0.00009 0.00004 -0.00040 -0.00036 1.91610 A49 1.89333 0.00067 0.00002 0.00391 0.00392 1.89725 A50 1.89332 0.00068 0.00002 0.00398 0.00399 1.89731 D1 0.00047 0.00000 -0.00003 -0.00062 -0.00065 -0.00018 D2 -3.14106 0.00002 -0.00034 0.00057 0.00024 -3.14082 D3 3.14082 0.00002 0.00021 0.00025 0.00045 3.14128 D4 -0.00070 0.00004 -0.00009 0.00143 0.00134 0.00063 D5 1.00917 0.00001 -0.00007 -0.00041 -0.00048 1.00869 D6 -0.99569 -0.00005 0.00029 -0.00126 -0.00097 -0.99666 D7 -3.12442 -0.00003 0.00008 -0.00111 -0.00103 -3.12545 D8 -2.13362 0.00004 0.00016 0.00042 0.00058 -2.13304 D9 2.14470 -0.00002 0.00052 -0.00043 0.00010 2.14480 D10 0.01598 -0.00001 0.00031 -0.00028 0.00003 0.01601 D11 -1.00762 -0.00006 0.00022 -0.00197 -0.00174 -1.00936 D12 0.99676 0.00002 -0.00011 -0.00078 -0.00090 0.99586 D13 3.12477 0.00002 0.00012 -0.00027 -0.00016 3.12462 D14 2.13404 -0.00004 -0.00007 -0.00082 -0.00089 2.13315 D15 -2.14477 0.00004 -0.00040 0.00036 -0.00004 -2.14481 D16 -0.01676 0.00004 -0.00017 0.00087 0.00070 -0.01605 D17 -2.06768 0.00011 -0.00054 0.00022 -0.00032 -2.06800 D18 0.00207 0.00000 -0.00011 -0.00079 -0.00090 0.00117 D19 2.11160 0.00001 -0.00019 -0.00097 -0.00116 2.11044 D20 0.00242 -0.00001 -0.00011 -0.00108 -0.00119 0.00123 D21 2.07218 -0.00012 0.00031 -0.00209 -0.00177 2.07041 D22 -2.10148 -0.00011 0.00023 -0.00226 -0.00203 -2.10351 D23 2.10543 0.00008 -0.00039 0.00055 0.00017 2.10559 D24 -2.10800 -0.00002 0.00004 -0.00045 -0.00041 -2.10841 D25 0.00152 -0.00001 -0.00004 -0.00063 -0.00067 0.00085 D26 -3.08107 0.00002 0.00025 0.00149 0.00174 -3.07933 D27 -1.04491 0.00013 0.00011 0.00248 0.00259 -1.04232 D28 1.03682 0.00010 -0.00003 0.00239 0.00235 1.03917 D29 1.16718 -0.00014 0.00010 -0.00080 -0.00070 1.16648 D30 -3.07984 -0.00003 -0.00004 0.00019 0.00014 -3.07970 D31 -0.99812 -0.00006 -0.00019 0.00010 -0.00009 -0.99820 D32 -0.95653 0.00000 0.00016 0.00013 0.00029 -0.95624 D33 1.07963 0.00010 0.00002 0.00112 0.00114 1.08077 D34 -3.12183 0.00008 -0.00012 0.00103 0.00091 -3.12093 D35 0.95402 0.00003 -0.00015 0.00132 0.00117 0.95519 D36 -1.08166 -0.00012 0.00000 -0.00008 -0.00008 -1.08175 D37 3.12031 -0.00008 0.00008 -0.00045 -0.00037 3.11994 D38 -1.17001 0.00015 -0.00002 0.00232 0.00230 -1.16771 D39 3.07749 0.00001 0.00013 0.00092 0.00105 3.07854 D40 0.99628 0.00004 0.00022 0.00055 0.00077 0.99704 D41 3.07803 0.00002 -0.00021 0.00027 0.00006 3.07809 D42 1.04234 -0.00013 -0.00006 -0.00114 -0.00119 1.04115 D43 -1.03887 -0.00009 0.00003 -0.00151 -0.00148 -1.04035 D44 1.72432 0.00001 0.00062 0.00666 0.00728 1.73161 D45 -2.44666 0.00011 -0.00098 0.00589 0.00491 -2.44175 D46 -0.38893 0.00022 -0.00009 0.00773 0.00763 -0.38130 D47 -1.72387 0.00000 -0.00068 -0.00665 -0.00732 -1.73119 D48 2.44669 -0.00010 0.00097 -0.00582 -0.00485 2.44184 D49 0.38916 -0.00022 0.00010 -0.00772 -0.00762 0.38154 D50 2.12121 -0.00007 -0.00059 -0.00087 -0.00147 2.11974 D51 0.00041 0.00000 0.00001 0.00020 0.00022 0.00063 D52 -2.13631 -0.00033 -0.00004 -0.00312 -0.00316 -2.13947 D53 -2.02531 0.00025 -0.00055 0.00221 0.00166 -2.02364 D54 2.13708 0.00032 0.00006 0.00329 0.00335 2.14043 D55 0.00036 0.00000 0.00001 -0.00003 -0.00003 0.00033 D56 -0.00047 0.00002 0.00003 0.00069 0.00073 0.00026 D57 -2.12126 0.00009 0.00064 0.00177 0.00241 -2.11885 D58 2.02520 -0.00024 0.00059 -0.00155 -0.00096 2.02423 D59 0.94593 -0.00009 -0.00021 -0.00030 -0.00051 0.94541 D60 -1.08330 0.00002 -0.00006 -0.00027 -0.00033 -1.08363 D61 3.10367 -0.00005 0.00011 -0.00045 -0.00033 3.10333 D62 -1.09777 0.00009 -0.00017 -0.00036 -0.00052 -1.09830 D63 -3.12700 0.00020 -0.00002 -0.00033 -0.00034 -3.12735 D64 1.05997 0.00013 0.00015 -0.00050 -0.00035 1.05962 D65 3.09571 -0.00010 -0.00086 -0.00214 -0.00300 3.09271 D66 1.06648 0.00001 -0.00070 -0.00212 -0.00282 1.06366 D67 -1.02973 -0.00006 -0.00054 -0.00229 -0.00282 -1.03256 D68 -0.23295 0.00004 -0.00001 0.00424 0.00423 -0.22872 D69 1.85700 -0.00007 0.00008 0.00421 0.00429 1.86129 D70 -2.31535 0.00013 0.00016 0.00595 0.00612 -2.30924 D71 -0.94667 0.00009 0.00017 0.00028 0.00046 -0.94622 D72 1.08311 -0.00003 0.00001 -0.00018 -0.00017 1.08294 D73 -3.10394 0.00004 -0.00013 0.00005 -0.00008 -3.10402 D74 -3.09582 0.00010 0.00078 0.00184 0.00263 -3.09319 D75 -1.06604 -0.00002 0.00063 0.00137 0.00200 -1.06404 D76 1.03010 0.00004 0.00048 0.00161 0.00209 1.03219 D77 1.09710 -0.00007 0.00008 0.00066 0.00073 1.09783 D78 3.12688 -0.00019 -0.00008 0.00019 0.00011 3.12699 D79 -1.06017 -0.00012 -0.00022 0.00042 0.00020 -1.05997 D80 0.23228 -0.00002 0.00001 -0.00415 -0.00415 0.22813 D81 2.31499 -0.00013 -0.00015 -0.00621 -0.00636 2.30862 D82 -1.85742 0.00008 -0.00004 -0.00457 -0.00461 -1.86203 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.033367 0.001800 NO RMS Displacement 0.004570 0.001200 NO Predicted change in Energy=-2.491937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594937 1.069288 0.010961 2 6 0 -1.596833 2.407894 0.015861 3 1 0 -1.665495 0.457188 0.906238 4 1 0 -1.669278 3.013104 0.915559 5 6 0 -0.176968 0.970379 -2.028794 6 1 0 -0.107144 0.583669 -3.053392 7 1 0 0.686180 0.578825 -1.482402 8 6 0 -0.180096 2.526588 -2.023768 9 1 0 0.682169 2.918041 -1.475898 10 1 0 -0.113040 2.920137 -3.045948 11 6 0 -4.564454 1.736897 -1.208273 12 6 0 -2.650470 0.968409 -2.241906 13 6 0 -2.653646 2.521103 -2.235905 14 1 0 -4.467887 1.732819 -0.112766 15 1 0 -2.554254 2.935628 -3.246682 16 1 0 -5.624218 1.736165 -1.490812 17 6 0 -1.489612 3.038062 -1.353691 18 1 0 -1.511052 4.130985 -1.315519 19 6 0 -1.485073 0.449381 -1.363118 20 1 0 -1.502595 -0.643865 -1.332925 21 8 0 -3.946353 2.883627 -1.756307 22 8 0 -3.942049 0.597168 -1.765496 23 1 0 -2.549150 0.562019 -3.255720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338616 0.000000 3 H 1.086815 2.145400 0.000000 4 H 2.145284 1.086730 2.555936 0.000000 5 C 2.486166 2.874558 3.330690 3.881871 0.000000 6 H 3.440874 3.868758 4.257126 4.908664 1.097370 7 H 2.770231 3.286706 3.354217 4.150194 1.094022 8 C 2.874999 2.486227 3.882495 3.330766 1.556219 9 H 3.288441 2.771181 4.152336 3.355205 2.199363 10 H 3.868637 3.440743 4.908768 4.257235 2.200055 11 C 3.278759 3.279559 3.809563 3.810696 4.528889 12 C 2.489927 2.877461 3.338013 3.887557 2.482667 13 C 2.876984 2.490004 3.887062 3.338079 2.929433 14 H 2.951173 2.952155 3.243301 3.244810 4.760721 15 H 3.875017 3.440835 4.917246 4.255988 3.316164 16 H 4.351455 4.352139 4.801366 4.802369 5.527060 17 C 2.397799 1.511384 3.434986 2.276488 2.540494 18 H 3.337750 2.179214 4.296143 2.500480 3.503993 19 C 1.511440 2.397885 2.276530 3.434964 1.557467 20 H 2.179323 3.337864 2.500540 4.296147 2.201660 21 O 3.456041 2.981131 4.263691 3.512933 4.235921 22 O 2.981214 3.457167 3.512898 4.265008 3.792684 23 H 3.440792 3.875229 4.256022 4.917474 2.701731 6 7 8 9 10 6 H 0.000000 7 H 1.759942 0.000000 8 C 2.200086 2.199384 0.000000 9 H 2.925884 2.339228 1.094029 0.000000 10 H 2.336488 2.926631 1.097373 1.759949 0.000000 11 C 4.960042 5.383812 4.528933 5.384586 4.959051 12 C 2.697229 3.444105 2.928866 3.936282 3.300648 13 C 3.302516 3.936325 2.482636 3.444246 2.696308 14 H 5.383670 5.456373 4.761003 5.457650 5.383119 15 H 3.399621 4.378084 2.701751 3.689230 2.449502 16 H 5.848762 6.415656 5.526959 6.416196 5.847506 17 C 3.290023 3.286105 1.557383 2.178525 2.184625 18 H 4.192209 4.180134 2.201625 2.511409 2.532780 19 C 2.184891 2.178377 2.540514 3.286935 3.289229 20 H 2.532613 2.511584 3.504003 4.181006 4.191351 21 O 4.659589 5.181457 3.792585 4.637135 4.044600 22 O 4.045412 4.636916 4.235760 5.182057 4.658010 23 H 2.450470 3.689485 3.315064 4.377217 3.396962 11 12 13 14 15 11 C 0.000000 12 C 2.307012 0.000000 13 C 2.306987 1.552709 0.000000 14 H 1.099762 2.901821 2.901823 0.000000 15 H 3.103703 2.211060 1.096987 3.863958 0.000000 16 H 1.096782 3.161767 3.161580 1.798923 3.734498 17 C 3.341980 2.533769 1.549362 3.480471 2.174252 18 H 3.881548 3.486883 2.178153 3.992578 2.499308 19 C 3.341296 1.549131 2.533644 3.479622 3.297330 20 H 3.880534 2.177909 3.486734 3.991286 4.192997 21 O 1.413286 2.362875 1.425667 2.073061 2.040064 22 O 1.413106 1.425820 2.362794 2.073096 3.096496 23 H 3.103841 1.096921 2.211097 3.863998 2.373631 16 17 18 19 20 16 H 0.000000 17 C 4.336901 0.000000 18 H 4.762775 1.093799 0.000000 19 C 4.336432 2.588703 3.682004 0.000000 20 H 4.762063 3.682009 4.774889 1.093803 0.000000 21 O 2.049973 2.494299 2.771441 3.483970 4.312123 22 O 2.049990 3.484537 4.312782 2.494089 2.770959 23 H 3.734911 3.297138 4.192796 2.174140 2.499315 21 22 23 21 O 0.000000 22 O 2.286482 0.000000 23 H 3.096817 2.040140 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634746 -0.668825 1.480359 2 6 0 0.635538 0.669792 1.480013 3 1 0 0.571001 -1.277274 2.378631 4 1 0 0.572354 1.278662 2.377937 5 6 0 2.034185 -0.778567 -0.571602 6 1 0 2.094063 -1.169425 -1.595255 7 1 0 2.901418 -1.169716 -0.031423 8 6 0 2.034178 0.777652 -0.572667 9 1 0 2.902089 1.169511 -0.034079 10 1 0 2.092851 1.167062 -1.596945 11 6 0 -2.344250 -0.000020 0.285139 12 6 0 -0.441126 -0.776397 -0.762556 13 6 0 -0.441180 0.776313 -0.762631 14 1 0 -2.237880 -0.000005 1.379745 15 1 0 -0.350028 1.186678 -1.775879 16 1 0 -3.406503 0.000273 0.012102 17 6 0 0.731732 1.294378 0.107089 18 1 0 0.712794 2.387483 0.141155 19 6 0 0.731069 -1.294325 0.107799 20 1 0 0.711657 -2.387406 0.142446 21 8 0 -1.728818 1.143310 -0.272910 22 8 0 -1.729116 -1.143172 -0.273148 23 1 0 -0.349696 -1.186953 -1.775630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0408278 1.1612879 1.0587306 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8236747022 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.01D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\endo-optfreq631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000270 -0.000835 0.000043 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585705509 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045258 -0.000200741 -0.000057849 2 6 -0.000122457 0.000135908 -0.000092431 3 1 0.000007680 0.000053005 -0.000084581 4 1 0.000000867 -0.000013717 -0.000042862 5 6 -0.000201742 0.000129247 -0.000050961 6 1 0.000017366 -0.000043325 -0.000027033 7 1 0.000009516 -0.000059654 0.000028436 8 6 -0.000169416 -0.000139666 -0.000074018 9 1 -0.000001035 0.000066307 0.000032714 10 1 0.000033731 0.000042080 -0.000028198 11 6 -0.000071108 0.000071577 0.000284552 12 6 -0.000273488 -0.000295015 -0.000110456 13 6 -0.000136292 0.000352808 -0.000170618 14 1 0.000091075 -0.000010255 0.000034341 15 1 -0.000017350 0.000039634 -0.000017197 16 1 0.000083380 -0.000012961 -0.000230560 17 6 -0.000046006 0.000003768 0.000311712 18 1 0.000012610 0.000079510 -0.000023645 19 6 0.000014447 -0.000015227 0.000329220 20 1 0.000015613 -0.000077382 -0.000009640 21 8 0.000385970 0.000175611 0.000049540 22 8 0.000434569 -0.000229727 -0.000004024 23 1 -0.000022672 -0.000051785 -0.000046442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434569 RMS 0.000141937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419287 RMS 0.000083680 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.23D-05 DEPred=-2.49D-05 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 8.4853D-01 8.3256D-02 Trust test= 8.96D-01 RLast= 2.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00627 0.01159 0.01223 0.01620 Eigenvalues --- 0.01840 0.01961 0.03003 0.03160 0.03712 Eigenvalues --- 0.04256 0.04476 0.04592 0.04816 0.04892 Eigenvalues --- 0.04944 0.05016 0.05575 0.06538 0.06949 Eigenvalues --- 0.07473 0.07567 0.07737 0.07810 0.08347 Eigenvalues --- 0.08395 0.08806 0.09425 0.10129 0.10173 Eigenvalues --- 0.11746 0.12150 0.12438 0.14569 0.16000 Eigenvalues --- 0.16864 0.18524 0.20821 0.23867 0.24158 Eigenvalues --- 0.25230 0.25564 0.27288 0.28035 0.28595 Eigenvalues --- 0.29853 0.32594 0.32937 0.33009 0.33178 Eigenvalues --- 0.33249 0.33277 0.33306 0.33353 0.33732 Eigenvalues --- 0.33943 0.34996 0.35850 0.36008 0.36690 Eigenvalues --- 0.38041 0.39135 0.51319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.31485001D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90358 0.11081 -0.01440 Iteration 1 RMS(Cart)= 0.00085007 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52962 0.00016 -0.00001 0.00020 0.00019 2.52981 R2 2.05378 -0.00010 0.00014 -0.00044 -0.00030 2.05348 R3 2.85621 -0.00012 0.00013 -0.00067 -0.00053 2.85567 R4 2.05362 -0.00004 0.00007 -0.00020 -0.00014 2.05348 R5 2.85610 -0.00010 0.00014 -0.00060 -0.00046 2.85565 R6 2.07373 0.00004 -0.00005 0.00018 0.00012 2.07385 R7 2.06740 0.00004 -0.00013 0.00031 0.00018 2.06758 R8 2.94083 0.00006 0.00016 -0.00031 -0.00014 2.94069 R9 2.94319 -0.00009 -0.00020 0.00001 -0.00018 2.94300 R10 2.06741 0.00004 -0.00012 0.00028 0.00016 2.06758 R11 2.07374 0.00004 -0.00004 0.00016 0.00012 2.07385 R12 2.94303 -0.00006 -0.00018 0.00010 -0.00008 2.94295 R13 2.07825 0.00004 -0.00013 0.00036 0.00024 2.07849 R14 2.07262 -0.00002 -0.00016 0.00023 0.00008 2.07269 R15 2.67072 0.00014 -0.00007 0.00026 0.00020 2.67092 R16 2.67038 0.00019 -0.00011 0.00045 0.00034 2.67073 R17 2.93420 0.00033 -0.00025 0.00195 0.00170 2.93590 R18 2.92743 -0.00009 -0.00029 0.00037 0.00008 2.92751 R19 2.69441 -0.00042 0.00003 -0.00109 -0.00106 2.69335 R20 2.07288 0.00006 -0.00016 0.00041 0.00025 2.07313 R21 2.07301 0.00003 -0.00010 0.00022 0.00013 2.07313 R22 2.92787 -0.00017 -0.00027 0.00004 -0.00023 2.92764 R23 2.69412 -0.00038 0.00001 -0.00093 -0.00093 2.69320 R24 2.06698 0.00008 -0.00011 0.00036 0.00025 2.06723 R25 2.06699 0.00008 -0.00013 0.00037 0.00024 2.06723 A1 2.16530 -0.00001 0.00009 -0.00038 -0.00028 2.16501 A2 1.99717 0.00002 -0.00001 0.00022 0.00021 1.99738 A3 2.12072 -0.00002 -0.00008 0.00016 0.00008 2.12080 A4 2.16522 0.00000 0.00006 -0.00030 -0.00024 2.16498 A5 1.99712 0.00003 0.00002 0.00022 0.00023 1.99735 A6 2.12085 -0.00003 -0.00008 0.00009 0.00001 2.12085 A7 1.86501 0.00000 0.00000 -0.00016 -0.00017 1.86485 A8 1.93429 0.00003 0.00012 0.00003 0.00015 1.93444 A9 1.91200 -0.00001 -0.00006 0.00008 0.00001 1.91202 A10 1.93679 -0.00001 0.00019 -0.00017 0.00003 1.93681 A11 1.90653 -0.00005 -0.00027 0.00002 -0.00025 1.90628 A12 1.90863 0.00004 0.00002 0.00019 0.00021 1.90884 A13 1.93675 0.00000 0.00017 -0.00008 0.00009 1.93684 A14 1.93424 0.00003 0.00009 0.00006 0.00015 1.93439 A15 1.90869 0.00003 0.00002 0.00019 0.00021 1.90889 A16 1.86501 -0.00001 0.00000 -0.00019 -0.00020 1.86481 A17 1.90682 -0.00005 -0.00023 -0.00016 -0.00039 1.90643 A18 1.91174 0.00000 -0.00005 0.00018 0.00013 1.91187 A19 1.91926 0.00017 -0.00013 0.00120 0.00108 1.92033 A20 1.92931 -0.00004 0.00005 0.00010 0.00015 1.92946 A21 1.92958 -0.00005 0.00003 0.00000 0.00003 1.92961 A22 1.89995 -0.00011 -0.00010 -0.00071 -0.00081 1.89914 A23 1.90019 -0.00013 -0.00009 -0.00092 -0.00101 1.89918 A24 1.88481 0.00016 0.00024 0.00027 0.00051 1.88532 A25 1.91175 -0.00002 0.00012 -0.00027 -0.00015 1.91160 A26 1.83094 0.00009 0.00010 -0.00002 0.00008 1.83103 A27 1.95437 0.00000 0.00001 0.00053 0.00054 1.95491 A28 1.98743 -0.00018 -0.00035 -0.00102 -0.00136 1.98606 A29 1.90782 0.00008 -0.00004 0.00053 0.00050 1.90832 A30 1.87132 0.00004 0.00015 0.00024 0.00039 1.87171 A31 1.95425 0.00000 0.00003 0.00060 0.00062 1.95487 A32 1.91168 0.00000 0.00008 -0.00020 -0.00011 1.91157 A33 1.83116 0.00006 0.00008 -0.00015 -0.00006 1.83110 A34 1.90763 0.00007 -0.00006 0.00069 0.00064 1.90827 A35 1.87133 0.00005 0.00021 0.00024 0.00045 1.87178 A36 1.98760 -0.00019 -0.00034 -0.00121 -0.00155 1.98605 A37 1.88873 0.00004 0.00014 0.00032 0.00046 1.88918 A38 1.90028 -0.00002 -0.00013 -0.00024 -0.00037 1.89991 A39 1.96449 0.00002 0.00008 0.00018 0.00026 1.96474 A40 1.85163 -0.00008 -0.00015 -0.00027 -0.00042 1.85121 A41 1.93869 0.00003 0.00002 -0.00005 -0.00003 1.93866 A42 1.91616 0.00001 0.00002 0.00004 0.00006 1.91622 A43 1.88853 0.00004 0.00006 0.00041 0.00048 1.88901 A44 1.90035 -0.00002 -0.00008 -0.00025 -0.00033 1.90003 A45 1.96457 0.00001 0.00007 0.00012 0.00019 1.96476 A46 1.85178 -0.00008 -0.00011 -0.00039 -0.00051 1.85128 A47 1.93863 0.00003 0.00000 0.00003 0.00003 1.93866 A48 1.91610 0.00002 0.00005 0.00005 0.00009 1.91619 A49 1.89725 -0.00015 -0.00037 0.00053 0.00016 1.89741 A50 1.89731 -0.00016 -0.00038 0.00048 0.00010 1.89741 D1 -0.00018 0.00000 0.00005 0.00010 0.00015 -0.00003 D2 -3.14082 -0.00003 -0.00011 -0.00036 -0.00047 -3.14130 D3 3.14128 0.00003 0.00001 -0.00003 -0.00002 3.14125 D4 0.00063 -0.00001 -0.00015 -0.00050 -0.00065 -0.00002 D5 1.00869 -0.00008 0.00003 -0.00038 -0.00036 1.00833 D6 -0.99666 0.00000 0.00017 -0.00001 0.00016 -0.99650 D7 -3.12545 -0.00001 0.00012 0.00003 0.00015 -3.12531 D8 -2.13304 -0.00006 -0.00001 -0.00051 -0.00053 -2.13356 D9 2.14480 0.00003 0.00013 -0.00014 -0.00001 2.14479 D10 0.01601 0.00001 0.00008 -0.00010 -0.00002 0.01599 D11 -1.00936 0.00010 0.00023 0.00095 0.00117 -1.00819 D12 0.99586 0.00002 0.00006 0.00067 0.00073 0.99659 D13 3.12462 0.00003 0.00005 0.00067 0.00071 3.12533 D14 2.13315 0.00006 0.00007 0.00050 0.00057 2.13372 D15 -2.14481 -0.00002 -0.00010 0.00022 0.00012 -2.14469 D16 -0.01605 -0.00001 -0.00011 0.00022 0.00011 -0.01595 D17 -2.06800 -0.00001 -0.00011 -0.00045 -0.00056 -2.06856 D18 0.00117 0.00000 0.00006 -0.00071 -0.00065 0.00052 D19 2.11044 0.00003 0.00006 -0.00032 -0.00026 2.11018 D20 0.00123 -0.00001 0.00009 -0.00074 -0.00065 0.00058 D21 2.07041 0.00000 0.00025 -0.00100 -0.00074 2.06967 D22 -2.10351 0.00004 0.00026 -0.00061 -0.00035 -2.10386 D23 2.10559 -0.00005 -0.00012 -0.00069 -0.00081 2.10478 D24 -2.10841 -0.00004 0.00005 -0.00095 -0.00090 -2.10931 D25 0.00085 -0.00001 0.00005 -0.00057 -0.00051 0.00034 D26 -3.07933 0.00002 -0.00010 0.00077 0.00067 -3.07866 D27 -1.04232 -0.00003 -0.00022 0.00048 0.00026 -1.04206 D28 1.03917 -0.00003 -0.00024 0.00032 0.00008 1.03925 D29 1.16648 0.00006 0.00009 0.00091 0.00100 1.16749 D30 -3.07970 0.00001 -0.00002 0.00062 0.00060 -3.07910 D31 -0.99820 0.00001 -0.00004 0.00045 0.00041 -0.99779 D32 -0.95624 0.00008 0.00001 0.00098 0.00100 -0.95525 D33 1.08077 0.00003 -0.00010 0.00069 0.00059 1.08135 D34 -3.12093 0.00002 -0.00012 0.00053 0.00041 -3.12052 D35 0.95519 -0.00008 -0.00015 -0.00029 -0.00044 0.95475 D36 -1.08175 -0.00004 0.00001 -0.00003 -0.00002 -1.08177 D37 3.11994 -0.00002 0.00006 0.00012 0.00018 3.12012 D38 -1.16771 -0.00007 -0.00023 -0.00021 -0.00043 -1.16814 D39 3.07854 -0.00002 -0.00007 0.00005 -0.00001 3.07853 D40 0.99704 0.00000 -0.00002 0.00020 0.00018 0.99723 D41 3.07809 -0.00003 -0.00006 0.00002 -0.00004 3.07804 D42 1.04115 0.00002 0.00010 0.00028 0.00038 1.04153 D43 -1.04035 0.00004 0.00015 0.00042 0.00057 -1.03977 D44 1.73161 0.00001 -0.00054 0.00270 0.00216 1.73377 D45 -2.44175 0.00012 -0.00073 0.00380 0.00307 -2.43868 D46 -0.38130 -0.00001 -0.00076 0.00247 0.00171 -0.37959 D47 -1.73119 -0.00002 0.00053 -0.00286 -0.00233 -1.73352 D48 2.44184 -0.00011 0.00072 -0.00375 -0.00303 2.43880 D49 0.38154 0.00001 0.00076 -0.00256 -0.00180 0.37974 D50 2.11974 0.00008 -0.00001 0.00075 0.00074 2.12048 D51 0.00063 -0.00001 -0.00002 -0.00038 -0.00040 0.00023 D52 -2.13947 0.00018 0.00029 0.00125 0.00155 -2.13792 D53 -2.02364 -0.00009 -0.00030 -0.00061 -0.00092 -2.02456 D54 2.14043 -0.00018 -0.00031 -0.00175 -0.00206 2.13838 D55 0.00033 0.00000 0.00000 -0.00011 -0.00011 0.00022 D56 0.00026 0.00000 -0.00006 -0.00008 -0.00014 0.00011 D57 -2.11885 -0.00009 -0.00006 -0.00122 -0.00128 -2.12014 D58 2.02423 0.00010 0.00025 0.00042 0.00066 2.02490 D59 0.94541 -0.00001 -0.00001 0.00028 0.00027 0.94568 D60 -1.08363 0.00000 0.00002 0.00012 0.00014 -1.08349 D61 3.10333 0.00000 0.00006 0.00029 0.00035 3.10369 D62 -1.09830 0.00001 0.00001 0.00111 0.00112 -1.09718 D63 -3.12735 0.00002 0.00003 0.00096 0.00099 -3.12636 D64 1.05962 0.00002 0.00007 0.00113 0.00120 1.06082 D65 3.09271 0.00003 0.00006 0.00110 0.00117 3.09388 D66 1.06366 0.00003 0.00009 0.00095 0.00103 1.06470 D67 -1.03256 0.00004 0.00013 0.00112 0.00125 -1.03131 D68 -0.22872 0.00002 -0.00041 0.00161 0.00120 -0.22752 D69 1.86129 -0.00005 -0.00039 0.00070 0.00031 1.86160 D70 -2.30924 -0.00004 -0.00055 0.00090 0.00035 -2.30888 D71 -0.94622 0.00002 0.00000 0.00017 0.00017 -0.94605 D72 1.08294 0.00001 0.00002 0.00028 0.00030 1.08324 D73 -3.10402 0.00001 -0.00003 0.00008 0.00005 -3.10397 D74 -3.09319 -0.00003 -0.00005 -0.00090 -0.00095 -3.09414 D75 -1.06404 -0.00003 -0.00003 -0.00079 -0.00082 -1.06485 D76 1.03219 -0.00004 -0.00007 -0.00099 -0.00106 1.03113 D77 1.09783 -0.00002 -0.00005 -0.00091 -0.00096 1.09688 D78 3.12699 -0.00002 -0.00003 -0.00080 -0.00083 3.12616 D79 -1.05997 -0.00003 -0.00008 -0.00100 -0.00107 -1.06104 D80 0.22813 -0.00002 0.00040 -0.00140 -0.00100 0.22713 D81 2.30862 0.00004 0.00057 -0.00067 -0.00010 2.30853 D82 -1.86203 0.00004 0.00044 -0.00038 0.00005 -1.86198 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.003792 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-2.928622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595689 1.069177 0.010545 2 6 0 -1.598167 2.407883 0.015383 3 1 0 -1.666524 0.457432 0.905850 4 1 0 -1.671285 3.012844 0.915105 5 6 0 -0.177328 0.970430 -2.029096 6 1 0 -0.107702 0.583766 -3.053795 7 1 0 0.686007 0.578641 -1.482978 8 6 0 -0.180361 2.526562 -2.023725 9 1 0 0.681754 2.917962 -1.475409 10 1 0 -0.112793 2.920514 -3.045783 11 6 0 -4.563043 1.737109 -1.207299 12 6 0 -2.650311 0.967877 -2.242192 13 6 0 -2.653336 2.521475 -2.236448 14 1 0 -4.467255 1.733196 -0.111597 15 1 0 -2.554523 2.936478 -3.247160 16 1 0 -5.622336 1.736237 -1.491753 17 6 0 -1.489776 3.038256 -1.353716 18 1 0 -1.511009 4.131313 -1.315575 19 6 0 -1.485003 0.449085 -1.363074 20 1 0 -1.502213 -0.644292 -1.332833 21 8 0 -3.944915 2.883987 -1.755264 22 8 0 -3.940667 0.596869 -1.763971 23 1 0 -2.549782 0.560710 -3.255916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338717 0.000000 3 H 1.086656 2.145196 0.000000 4 H 2.145177 1.086657 2.555434 0.000000 5 C 2.486289 2.874882 3.330883 3.882226 0.000000 6 H 3.440916 3.868946 4.257308 4.908908 1.097436 7 H 2.770807 3.287653 3.354936 4.151261 1.094116 8 C 2.874956 2.486407 3.882318 3.331072 1.556145 9 H 3.288283 2.771404 4.151989 3.355644 2.199425 10 H 3.868794 3.440911 4.908794 4.257471 2.200147 11 C 3.276350 3.276488 3.806941 3.807146 4.527432 12 C 2.489440 2.877024 3.337448 3.887018 2.482148 13 C 2.876936 2.489383 3.886915 3.337388 2.929052 14 H 2.949870 2.950084 3.241430 3.241770 4.760472 15 H 3.875411 3.440670 4.917489 4.255630 3.316636 16 H 4.349225 4.349311 4.799198 4.799323 5.524791 17 C 2.397852 1.511142 3.434754 2.276212 2.540583 18 H 3.338030 2.179279 4.296082 2.500519 3.504140 19 C 1.511157 2.397882 2.276189 3.434773 1.557369 20 H 2.179306 3.338063 2.500499 4.296097 2.201688 21 O 3.454053 2.978102 4.261545 3.509540 4.234548 22 O 2.978406 3.454443 3.509860 4.261980 3.791116 23 H 3.440726 3.875437 4.255715 4.917533 2.702128 6 7 8 9 10 6 H 0.000000 7 H 1.759962 0.000000 8 C 2.200178 2.199408 0.000000 9 H 2.926263 2.339337 1.094114 0.000000 10 H 2.336768 2.926569 1.097436 1.759939 0.000000 11 C 4.958811 5.382432 4.527437 5.382768 4.958346 12 C 2.696497 3.443679 2.928801 3.936171 3.301143 13 C 3.301973 3.936182 2.482112 3.443720 2.696037 14 H 5.383626 5.456170 4.760580 5.456734 5.383356 15 H 3.399938 4.378671 2.702122 3.689570 2.450072 16 H 5.846312 6.413681 5.524735 6.413914 5.845733 17 C 3.290124 3.286403 1.557340 2.178261 2.184728 18 H 4.192347 4.180476 2.201664 2.511170 2.532719 19 C 2.184864 2.178175 2.540563 3.286763 3.289747 20 H 2.532686 2.511258 3.504132 4.180872 4.191960 21 O 4.658477 5.180174 3.791001 4.635250 4.043753 22 O 4.044186 4.635235 4.234512 5.180494 4.657788 23 H 2.450539 3.689710 3.316176 4.378318 3.398786 11 12 13 14 15 11 C 0.000000 12 C 2.306787 0.000000 13 C 2.306807 1.553611 0.000000 14 H 1.099888 2.902833 2.902875 0.000000 15 H 3.103815 2.212357 1.097055 3.864995 0.000000 16 H 1.096822 3.160138 3.160085 1.799736 3.732762 17 C 3.340567 2.534305 1.549242 3.480148 2.174666 18 H 3.880573 3.487687 2.178187 3.992483 2.499514 19 C 3.340300 1.549172 2.534282 3.479794 3.298602 20 H 3.880143 2.178107 3.487647 3.991910 4.194510 21 O 1.413391 2.363171 1.425178 2.073355 2.040024 22 O 1.413287 1.425259 2.363168 2.073372 3.097582 23 H 3.103863 1.097053 2.212382 3.864992 2.375789 16 17 18 19 20 16 H 0.000000 17 C 4.335016 0.000000 18 H 4.761349 1.093929 0.000000 19 C 4.334841 2.589192 3.682627 0.000000 20 H 4.761050 3.682628 4.775645 1.093930 0.000000 21 O 2.049514 2.492539 2.770027 3.483350 4.312075 22 O 2.049457 3.483611 4.312377 2.492558 2.769914 23 H 3.732924 3.298516 4.194423 2.174641 2.499536 21 22 23 21 O 0.000000 22 O 2.287138 0.000000 23 H 3.097736 2.040041 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632910 -0.669131 1.480085 2 6 0 0.633014 0.669585 1.479908 3 1 0 0.568363 -1.277381 2.378243 4 1 0 0.568533 1.278053 2.377925 5 6 0 2.034065 -0.778256 -0.570888 6 1 0 2.094430 -1.168889 -1.594668 7 1 0 2.901167 -1.169662 -0.030495 8 6 0 2.034032 0.777889 -0.571345 9 1 0 2.901420 1.169675 -0.031690 10 1 0 2.093844 1.167878 -1.595405 11 6 0 -2.343198 -0.000038 0.284442 12 6 0 -0.440606 -0.776833 -0.763412 13 6 0 -0.440632 0.776779 -0.763487 14 1 0 -2.238307 -0.000032 1.379317 15 1 0 -0.349442 1.187802 -1.776538 16 1 0 -3.404821 0.000069 0.008808 17 6 0 0.731210 1.294615 0.107594 18 1 0 0.712371 2.387847 0.141798 19 6 0 0.730987 -1.294577 0.107936 20 1 0 0.711953 -2.387798 0.142432 21 8 0 -1.727473 1.143583 -0.272951 22 8 0 -1.727642 -1.143555 -0.273090 23 1 0 -0.349287 -1.187987 -1.776397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404443 1.1622275 1.0593277 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9028456388 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\endo-optfreq631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 0.000267 -0.000037 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585708872 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015545 0.000002021 -0.000026688 2 6 0.000000817 -0.000012239 -0.000022041 3 1 -0.000011534 -0.000015200 -0.000001751 4 1 -0.000008999 0.000017652 -0.000004607 5 6 -0.000030682 0.000042019 0.000018050 6 1 0.000000191 -0.000019376 0.000010245 7 1 -0.000003950 -0.000015842 -0.000013175 8 6 -0.000022651 -0.000044270 0.000005444 9 1 -0.000006915 0.000016067 -0.000006072 10 1 0.000006184 0.000019860 0.000009045 11 6 -0.000291568 0.000036253 0.000124634 12 6 -0.000065311 -0.000057518 -0.000083538 13 6 -0.000015903 0.000065582 -0.000089222 14 1 0.000051425 -0.000004405 -0.000085912 15 1 0.000005830 -0.000029578 0.000007287 16 1 0.000052247 -0.000001177 -0.000043343 17 6 0.000020938 -0.000002276 0.000045343 18 1 0.000001538 -0.000007914 -0.000016353 19 6 0.000054939 -0.000003677 0.000050967 20 1 0.000004612 0.000008662 -0.000011998 21 8 0.000110175 0.000022373 0.000071999 22 8 0.000157810 -0.000047119 0.000049953 23 1 0.000006351 0.000030102 0.000011734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291568 RMS 0.000055359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099661 RMS 0.000019241 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.36D-06 DEPred=-2.93D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-03 DXNew= 8.4853D-01 2.8529D-02 Trust test= 1.15D+00 RLast= 9.51D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00364 0.00627 0.01041 0.01161 0.01623 Eigenvalues --- 0.01841 0.01961 0.02944 0.03160 0.03711 Eigenvalues --- 0.04256 0.04475 0.04609 0.04827 0.04893 Eigenvalues --- 0.04943 0.05027 0.05460 0.06540 0.06853 Eigenvalues --- 0.07475 0.07567 0.07739 0.07868 0.08392 Eigenvalues --- 0.08430 0.08776 0.09085 0.10142 0.10248 Eigenvalues --- 0.11744 0.12153 0.12433 0.14821 0.15999 Eigenvalues --- 0.16858 0.18526 0.20896 0.24126 0.24349 Eigenvalues --- 0.25549 0.25708 0.27448 0.28035 0.28632 Eigenvalues --- 0.29724 0.32690 0.32915 0.32990 0.33171 Eigenvalues --- 0.33246 0.33274 0.33320 0.33374 0.33912 Eigenvalues --- 0.34436 0.35274 0.35951 0.35997 0.37217 Eigenvalues --- 0.37922 0.39459 0.51511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.83672243D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21460 -0.18908 -0.03707 0.01155 Iteration 1 RMS(Cart)= 0.00049514 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52981 0.00001 0.00001 0.00005 0.00006 2.52987 R2 2.05348 0.00001 -0.00011 0.00007 -0.00004 2.05344 R3 2.85567 -0.00003 -0.00013 -0.00007 -0.00020 2.85547 R4 2.05348 0.00001 -0.00005 0.00005 -0.00001 2.05348 R5 2.85565 -0.00002 -0.00013 -0.00004 -0.00017 2.85548 R6 2.07385 0.00000 0.00005 -0.00003 0.00002 2.07387 R7 2.06758 0.00000 0.00010 -0.00007 0.00003 2.06761 R8 2.94069 0.00000 -0.00011 -0.00003 -0.00014 2.94055 R9 2.94300 -0.00003 0.00002 -0.00017 -0.00016 2.94285 R10 2.06758 0.00000 0.00009 -0.00006 0.00003 2.06760 R11 2.07385 0.00000 0.00005 -0.00003 0.00002 2.07388 R12 2.94295 -0.00002 0.00003 -0.00014 -0.00011 2.94283 R13 2.07849 -0.00008 0.00003 -0.00023 -0.00020 2.07828 R14 2.07269 -0.00004 0.00002 -0.00010 -0.00008 2.07261 R15 2.67092 0.00006 0.00018 0.00003 0.00021 2.67113 R16 2.67073 0.00010 0.00021 0.00013 0.00034 2.67107 R17 2.93590 0.00001 0.00041 -0.00006 0.00035 2.93625 R18 2.92751 0.00001 0.00010 0.00004 0.00014 2.92766 R19 2.69335 -0.00004 -0.00011 -0.00019 -0.00030 2.69305 R20 2.07313 -0.00002 0.00009 -0.00010 -0.00001 2.07312 R21 2.07313 -0.00002 0.00004 -0.00006 -0.00002 2.07312 R22 2.92764 -0.00001 0.00004 -0.00002 0.00002 2.92766 R23 2.69320 0.00000 -0.00009 -0.00008 -0.00017 2.69303 R24 2.06723 -0.00001 0.00009 -0.00005 0.00003 2.06726 R25 2.06723 -0.00001 0.00009 -0.00005 0.00003 2.06726 A1 2.16501 0.00001 0.00001 0.00002 0.00003 2.16504 A2 1.99738 0.00000 0.00003 -0.00003 0.00001 1.99738 A3 2.12080 -0.00001 -0.00005 0.00001 -0.00004 2.12076 A4 2.16498 0.00002 0.00004 0.00002 0.00005 2.16503 A5 1.99735 0.00000 0.00003 0.00000 0.00003 1.99739 A6 2.12085 -0.00002 -0.00007 -0.00002 -0.00009 2.12077 A7 1.86485 -0.00001 -0.00008 -0.00010 -0.00018 1.86467 A8 1.93444 0.00001 0.00001 0.00014 0.00015 1.93458 A9 1.91202 -0.00001 0.00004 -0.00020 -0.00016 1.91185 A10 1.93681 0.00001 -0.00005 0.00020 0.00014 1.93696 A11 1.90628 -0.00001 0.00006 -0.00008 -0.00002 1.90626 A12 1.90884 0.00000 0.00003 0.00003 0.00006 1.90890 A13 1.93684 0.00001 -0.00003 0.00015 0.00012 1.93696 A14 1.93439 0.00001 0.00001 0.00018 0.00020 1.93459 A15 1.90889 0.00000 0.00003 0.00000 0.00002 1.90892 A16 1.86481 -0.00001 -0.00009 -0.00007 -0.00016 1.86465 A17 1.90643 0.00000 0.00002 -0.00016 -0.00013 1.90630 A18 1.91187 -0.00001 0.00005 -0.00011 -0.00006 1.91181 A19 1.92033 0.00006 0.00051 0.00023 0.00074 1.92107 A20 1.92946 -0.00002 -0.00003 -0.00032 -0.00035 1.92910 A21 1.92961 -0.00003 -0.00004 -0.00041 -0.00045 1.92916 A22 1.89914 0.00002 -0.00021 0.00028 0.00008 1.89921 A23 1.89918 0.00002 -0.00026 0.00028 0.00003 1.89921 A24 1.88532 -0.00005 0.00002 -0.00006 -0.00004 1.88528 A25 1.91160 0.00000 -0.00008 0.00001 -0.00007 1.91153 A26 1.83103 0.00001 0.00001 0.00005 0.00005 1.83108 A27 1.95491 -0.00001 0.00017 -0.00024 -0.00007 1.95484 A28 1.98606 -0.00003 -0.00021 -0.00027 -0.00047 1.98559 A29 1.90832 0.00001 0.00017 0.00003 0.00020 1.90852 A30 1.87171 0.00002 -0.00006 0.00041 0.00035 1.87206 A31 1.95487 -0.00001 0.00018 -0.00023 -0.00005 1.95482 A32 1.91157 0.00000 -0.00006 -0.00002 -0.00007 1.91149 A33 1.83110 0.00001 -0.00001 0.00002 0.00000 1.83110 A34 1.90827 0.00001 0.00020 0.00006 0.00026 1.90853 A35 1.87178 0.00002 -0.00006 0.00041 0.00036 1.87214 A36 1.98605 -0.00003 -0.00025 -0.00025 -0.00050 1.98555 A37 1.88918 0.00001 0.00006 0.00008 0.00015 1.88933 A38 1.89991 -0.00001 -0.00004 -0.00011 -0.00015 1.89976 A39 1.96474 0.00001 0.00001 0.00015 0.00016 1.96490 A40 1.85121 0.00000 -0.00001 0.00005 0.00003 1.85124 A41 1.93866 0.00000 -0.00001 -0.00008 -0.00009 1.93857 A42 1.91622 -0.00001 0.00000 -0.00010 -0.00010 1.91612 A43 1.88901 0.00001 0.00009 0.00019 0.00028 1.88929 A44 1.90003 -0.00001 -0.00005 -0.00019 -0.00025 1.89978 A45 1.96476 0.00000 -0.00001 0.00013 0.00012 1.96489 A46 1.85128 0.00000 -0.00003 -0.00001 -0.00004 1.85123 A47 1.93866 0.00000 0.00001 -0.00008 -0.00008 1.93858 A48 1.91619 0.00000 0.00000 -0.00005 -0.00005 1.91614 A49 1.89741 0.00002 0.00013 0.00042 0.00055 1.89796 A50 1.89741 0.00003 0.00012 0.00043 0.00054 1.89795 D1 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 D2 -3.14130 0.00000 -0.00002 0.00039 0.00037 -3.14093 D3 3.14125 0.00000 -0.00004 -0.00027 -0.00030 3.14095 D4 -0.00002 0.00000 -0.00009 0.00014 0.00006 0.00004 D5 1.00833 -0.00001 -0.00007 -0.00023 -0.00031 1.00803 D6 -0.99650 -0.00001 -0.00005 -0.00022 -0.00027 -0.99678 D7 -3.12531 0.00000 -0.00001 -0.00011 -0.00012 -3.12543 D8 -2.13356 -0.00001 -0.00013 -0.00048 -0.00061 -2.13417 D9 2.14479 -0.00001 -0.00011 -0.00047 -0.00058 2.14421 D10 0.01599 0.00000 -0.00007 -0.00035 -0.00042 0.01556 D11 -1.00819 0.00001 0.00016 -0.00001 0.00015 -1.00804 D12 0.99659 0.00001 0.00016 0.00003 0.00019 0.99678 D13 3.12533 0.00000 0.00012 -0.00007 0.00006 3.12539 D14 2.13372 0.00001 0.00011 0.00039 0.00050 2.13421 D15 -2.14469 0.00001 0.00011 0.00043 0.00054 -2.14415 D16 -0.01595 0.00000 0.00008 0.00033 0.00041 -0.01554 D17 -2.06856 -0.00001 -0.00001 -0.00034 -0.00035 -2.06892 D18 0.00052 0.00000 -0.00014 -0.00022 -0.00036 0.00017 D19 2.11018 0.00000 -0.00005 -0.00024 -0.00028 2.10990 D20 0.00058 0.00000 -0.00015 -0.00024 -0.00039 0.00019 D21 2.06967 0.00000 -0.00027 -0.00012 -0.00039 2.06927 D22 -2.10386 0.00000 -0.00018 -0.00014 -0.00032 -2.10418 D23 2.10478 0.00000 -0.00009 -0.00020 -0.00029 2.10450 D24 -2.10931 0.00000 -0.00021 -0.00007 -0.00029 -2.10960 D25 0.00034 0.00000 -0.00012 -0.00010 -0.00022 0.00012 D26 -3.07866 0.00000 0.00014 0.00010 0.00024 -3.07842 D27 -1.04206 -0.00001 0.00010 -0.00003 0.00006 -1.04200 D28 1.03925 -0.00001 0.00008 -0.00015 -0.00006 1.03919 D29 1.16749 0.00002 0.00018 0.00038 0.00055 1.16804 D30 -3.07910 0.00001 0.00014 0.00024 0.00038 -3.07872 D31 -0.99779 0.00001 0.00013 0.00013 0.00026 -0.99753 D32 -0.95525 0.00001 0.00019 0.00017 0.00035 -0.95489 D33 1.08135 0.00000 0.00015 0.00003 0.00018 1.08154 D34 -3.12052 0.00000 0.00014 -0.00008 0.00006 -3.12047 D35 0.95475 -0.00001 -0.00003 0.00000 -0.00003 0.95471 D36 -1.08177 0.00000 -0.00001 0.00006 0.00005 -1.08171 D37 3.12012 0.00000 0.00001 0.00019 0.00020 3.12032 D38 -1.16814 -0.00001 -0.00003 -0.00009 -0.00012 -1.16826 D39 3.07853 -0.00001 0.00000 -0.00002 -0.00003 3.07850 D40 0.99723 0.00000 0.00001 0.00011 0.00012 0.99735 D41 3.07804 0.00000 0.00004 0.00015 0.00019 3.07823 D42 1.04153 0.00001 0.00006 0.00021 0.00028 1.04180 D43 -1.03977 0.00001 0.00008 0.00035 0.00043 -1.03935 D44 1.73377 -0.00003 0.00052 0.00121 0.00173 1.73550 D45 -2.43868 0.00004 0.00099 0.00149 0.00248 -2.43620 D46 -0.37959 0.00005 0.00058 0.00195 0.00253 -0.37706 D47 -1.73352 0.00002 -0.00054 -0.00128 -0.00183 -1.73535 D48 2.43880 -0.00004 -0.00098 -0.00150 -0.00248 2.43633 D49 0.37974 -0.00005 -0.00060 -0.00196 -0.00256 0.37718 D50 2.12048 0.00001 0.00025 -0.00013 0.00012 2.12060 D51 0.00023 0.00000 -0.00008 -0.00003 -0.00012 0.00011 D52 -2.13792 0.00003 0.00026 0.00026 0.00052 -2.13740 D53 -2.02456 -0.00002 -0.00004 -0.00041 -0.00045 -2.02501 D54 2.13838 -0.00003 -0.00037 -0.00032 -0.00069 2.13769 D55 0.00022 0.00000 -0.00003 -0.00002 -0.00005 0.00017 D56 0.00011 0.00000 -0.00002 -0.00002 -0.00004 0.00008 D57 -2.12014 -0.00001 -0.00035 0.00007 -0.00027 -2.12041 D58 2.02490 0.00002 -0.00001 0.00037 0.00036 2.02526 D59 0.94568 0.00001 0.00009 0.00017 0.00026 0.94595 D60 -1.08349 0.00000 0.00003 0.00005 0.00008 -1.08342 D61 3.10369 0.00001 0.00004 0.00018 0.00022 3.10391 D62 -1.09718 0.00002 0.00026 0.00027 0.00053 -1.09665 D63 -3.12636 0.00001 0.00021 0.00014 0.00035 -3.12601 D64 1.06082 0.00001 0.00022 0.00028 0.00049 1.06132 D65 3.09388 0.00000 0.00035 -0.00010 0.00026 3.09414 D66 1.06470 -0.00001 0.00030 -0.00022 0.00008 1.06477 D67 -1.03131 0.00000 0.00031 -0.00009 0.00022 -1.03109 D68 -0.22752 0.00002 0.00037 0.00115 0.00151 -0.22600 D69 1.86160 0.00001 0.00016 0.00104 0.00120 1.86280 D70 -2.30888 0.00002 0.00020 0.00120 0.00140 -2.30748 D71 -0.94605 -0.00001 0.00001 -0.00007 -0.00006 -0.94610 D72 1.08324 0.00000 0.00006 0.00000 0.00005 1.08329 D73 -3.10397 0.00000 0.00004 -0.00013 -0.00009 -3.10405 D74 -3.09414 0.00000 -0.00030 0.00019 -0.00011 -3.09425 D75 -1.06485 0.00000 -0.00026 0.00026 0.00000 -1.06485 D76 1.03113 0.00000 -0.00028 0.00013 -0.00014 1.03099 D77 1.09688 -0.00001 -0.00020 -0.00021 -0.00042 1.09646 D78 3.12616 -0.00001 -0.00016 -0.00015 -0.00031 3.12586 D79 -1.06104 -0.00001 -0.00018 -0.00027 -0.00045 -1.06149 D80 0.22713 -0.00002 -0.00032 -0.00110 -0.00142 0.22571 D81 2.30853 -0.00002 -0.00015 -0.00116 -0.00131 2.30722 D82 -1.86198 0.00000 -0.00010 -0.00095 -0.00105 -1.86303 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003157 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-4.329431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595567 1.069146 0.010500 2 6 0 -1.598057 2.407884 0.015313 3 1 0 -1.666820 0.457402 0.905748 4 1 0 -1.671593 3.012907 0.914954 5 6 0 -0.177267 0.970485 -2.029306 6 1 0 -0.108029 0.583746 -3.054013 7 1 0 0.686239 0.578477 -1.483588 8 6 0 -0.180251 2.526544 -2.023810 9 1 0 0.681852 2.918002 -1.475489 10 1 0 -0.112685 2.920779 -3.045771 11 6 0 -4.563534 1.737176 -1.207178 12 6 0 -2.650244 0.967750 -2.241940 13 6 0 -2.653238 2.521534 -2.236290 14 1 0 -4.468811 1.733294 -0.111491 15 1 0 -2.554766 2.936418 -3.247074 16 1 0 -5.622302 1.736242 -1.493424 17 6 0 -1.489534 3.038241 -1.353687 18 1 0 -1.510709 4.131321 -1.315699 19 6 0 -1.484662 0.449063 -1.362988 20 1 0 -1.501736 -0.644337 -1.332846 21 8 0 -3.944369 2.884082 -1.754195 22 8 0 -3.940064 0.596761 -1.762729 23 1 0 -2.550109 0.560592 -3.255701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 H 1.086635 2.145223 0.000000 4 H 2.145233 1.086653 2.555526 0.000000 5 C 2.486386 2.874931 3.331150 3.882417 0.000000 6 H 3.440875 3.868905 4.257405 4.908997 1.097445 7 H 2.771227 3.288076 3.355663 4.151967 1.094130 8 C 2.874986 2.486418 3.882465 3.331213 1.556071 9 H 3.288324 2.771407 4.152240 3.355880 2.199459 10 H 3.868886 3.440876 4.908977 4.257467 2.200231 11 C 3.276863 3.276948 3.806998 3.807133 4.528029 12 C 2.489198 2.876851 3.336992 3.886696 2.482103 13 C 2.876832 2.489184 3.886652 3.336977 2.928998 14 H 2.951526 2.951674 3.242504 3.242750 4.762063 15 H 3.875378 3.440612 4.917306 4.255388 3.316678 16 H 4.349873 4.349935 4.799718 4.799818 5.524668 17 C 2.397829 1.511055 3.434705 2.276075 2.540496 18 H 3.338101 2.179324 4.296146 2.500509 3.504024 19 C 1.511050 2.397823 2.276052 3.434714 1.557287 20 H 2.179313 3.338093 2.500476 4.296148 2.201574 21 O 3.453261 2.977096 4.260434 3.508057 4.234217 22 O 2.977272 3.453490 3.508251 4.260716 3.790695 23 H 3.440617 3.875361 4.255409 4.917317 2.702302 6 7 8 9 10 6 H 0.000000 7 H 1.759865 0.000000 8 C 2.200226 2.199456 0.000000 9 H 2.926500 2.339543 1.094129 0.000000 10 H 2.337052 2.926614 1.097447 1.759853 0.000000 11 C 4.959105 5.383225 4.528041 5.383347 4.958972 12 C 2.696253 3.443654 2.928870 3.936216 3.301465 13 C 3.301785 3.936260 2.482103 3.443665 2.696120 14 H 5.384823 5.458095 4.762137 5.458329 5.384789 15 H 3.399832 4.378799 2.702349 3.689790 2.450414 16 H 5.845587 6.413907 5.524653 6.413987 5.845407 17 C 3.290017 3.286533 1.557280 2.178121 2.184642 18 H 4.192199 4.180606 2.201556 2.510976 2.532397 19 C 2.184680 2.178097 2.540492 3.286656 3.289903 20 H 2.532395 2.511023 3.504031 4.180750 4.192091 21 O 4.658173 5.179921 3.790661 4.634733 4.043677 22 O 4.043770 4.634753 4.234195 5.180036 4.657906 23 H 2.450504 3.689804 3.316436 4.378597 3.399352 11 12 13 14 15 11 C 0.000000 12 C 2.307256 0.000000 13 C 2.307276 1.553797 0.000000 14 H 1.099780 2.903800 2.903859 0.000000 15 H 3.103951 2.212479 1.097046 3.865612 0.000000 16 H 1.096779 3.159744 3.159727 1.800079 3.731687 17 C 3.341214 2.534398 1.549252 3.481670 2.174857 18 H 3.881166 3.487785 2.178135 3.993872 2.499612 19 C 3.341102 1.549249 2.534436 3.481471 3.298763 20 H 3.880979 2.178152 3.487823 3.993541 4.194633 21 O 1.413501 2.363257 1.425088 2.073120 2.040203 22 O 1.413470 1.425100 2.363246 2.073129 3.097793 23 H 3.103978 1.097049 2.212494 3.865579 2.375846 16 17 18 19 20 16 H 0.000000 17 C 4.335262 0.000000 18 H 4.761636 1.093945 0.000000 19 C 4.335193 2.589199 3.682654 0.000000 20 H 4.761512 3.682657 4.775697 1.093948 0.000000 21 O 2.049633 2.492065 2.769582 3.483176 4.312044 22 O 2.049601 3.483279 4.312158 2.492108 2.769578 23 H 3.731775 3.298670 4.194528 2.174852 2.499662 21 22 23 21 O 0.000000 22 O 2.287340 0.000000 23 H 3.097917 2.040159 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632425 -0.669255 1.479985 2 6 0 0.632498 0.669494 1.479877 3 1 0 0.567180 -1.277567 2.378025 4 1 0 0.567300 1.277959 2.377838 5 6 0 2.034179 -0.778129 -0.570709 6 1 0 2.094491 -1.168763 -1.594503 7 1 0 2.901281 -1.169782 -0.030466 8 6 0 2.034173 0.777942 -0.570933 9 1 0 2.901371 1.169762 -0.030966 10 1 0 2.094309 1.168289 -1.594849 11 6 0 -2.343920 -0.000022 0.283603 12 6 0 -0.440420 -0.776909 -0.763566 13 6 0 -0.440438 0.776888 -0.763627 14 1 0 -2.240445 -0.000058 1.378504 15 1 0 -0.349270 1.187864 -1.776691 16 1 0 -3.404942 0.000020 0.005831 17 6 0 0.731259 1.294606 0.107737 18 1 0 0.712449 2.387857 0.141859 19 6 0 0.731173 -1.294594 0.107953 20 1 0 0.712278 -2.387840 0.142266 21 8 0 -1.726987 1.143677 -0.272573 22 8 0 -1.727064 -1.143663 -0.272699 23 1 0 -0.349163 -1.187982 -1.776586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0405432 1.1623188 1.0593236 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9086177159 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\endo-optfreq631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000099 -0.000008 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709448 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006997 0.000050470 0.000001836 2 6 -0.000010053 -0.000041540 0.000010077 3 1 -0.000005277 -0.000016463 0.000014631 4 1 -0.000004199 0.000010116 0.000003853 5 6 0.000012270 -0.000000419 0.000012674 6 1 0.000000157 -0.000000758 0.000005832 7 1 -0.000002733 0.000004125 -0.000009085 8 6 0.000013884 0.000000589 0.000010079 9 1 -0.000003406 -0.000003822 -0.000006535 10 1 0.000001531 -0.000001192 0.000005599 11 6 -0.000001554 0.000009800 -0.000011616 12 6 -0.000030085 0.000054624 -0.000016132 13 6 -0.000015515 -0.000065269 -0.000005348 14 1 -0.000016987 -0.000001052 -0.000025236 15 1 0.000001943 -0.000014592 0.000003932 16 1 0.000020096 0.000000248 -0.000007043 17 6 0.000018875 0.000014133 -0.000033013 18 1 0.000000226 -0.000017608 0.000001209 19 6 0.000019867 -0.000011228 -0.000035375 20 1 -0.000000696 0.000019900 -0.000001925 21 8 -0.000003145 0.000026395 0.000037040 22 8 0.000006317 -0.000034255 0.000038170 23 1 0.000005480 0.000017800 0.000006378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065269 RMS 0.000019343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050121 RMS 0.000009085 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.76D-07 DEPred=-4.33D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 7.23D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00360 0.00623 0.00650 0.01162 0.01623 Eigenvalues --- 0.01841 0.01961 0.03007 0.03162 0.03711 Eigenvalues --- 0.04255 0.04475 0.04629 0.04829 0.04897 Eigenvalues --- 0.04943 0.05024 0.05452 0.06539 0.06952 Eigenvalues --- 0.07507 0.07568 0.07741 0.07931 0.08389 Eigenvalues --- 0.08404 0.08823 0.09221 0.10144 0.10745 Eigenvalues --- 0.11746 0.12151 0.12753 0.14848 0.15999 Eigenvalues --- 0.16868 0.18529 0.21675 0.24136 0.24433 Eigenvalues --- 0.25552 0.25827 0.27514 0.28037 0.28619 Eigenvalues --- 0.30192 0.32861 0.32975 0.33111 0.33166 Eigenvalues --- 0.33259 0.33283 0.33330 0.33383 0.33958 Eigenvalues --- 0.34229 0.35627 0.35955 0.36025 0.37099 Eigenvalues --- 0.38217 0.39432 0.52200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.96917107D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32635 -0.32888 0.00467 -0.00276 0.00061 Iteration 1 RMS(Cart)= 0.00048279 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 0.00002 -0.00004 -0.00002 2.52985 R2 2.05344 0.00002 -0.00002 0.00005 0.00003 2.05347 R3 2.85547 0.00002 -0.00007 0.00006 -0.00001 2.85546 R4 2.05348 0.00001 0.00000 0.00002 0.00001 2.05349 R5 2.85548 0.00001 -0.00006 0.00004 -0.00002 2.85546 R6 2.07387 0.00000 0.00001 -0.00001 0.00000 2.07387 R7 2.06761 -0.00001 0.00001 -0.00002 -0.00001 2.06760 R8 2.94055 -0.00001 -0.00005 -0.00007 -0.00012 2.94043 R9 2.94285 0.00000 -0.00005 0.00001 -0.00004 2.94281 R10 2.06760 -0.00001 0.00001 -0.00002 0.00000 2.06760 R11 2.07388 0.00000 0.00001 -0.00001 0.00000 2.07387 R12 2.94283 0.00000 -0.00003 0.00002 -0.00001 2.94282 R13 2.07828 -0.00003 -0.00007 -0.00003 -0.00009 2.07819 R14 2.07261 -0.00002 -0.00002 -0.00003 -0.00005 2.07256 R15 2.67113 -0.00001 0.00007 -0.00003 0.00004 2.67117 R16 2.67107 0.00000 0.00012 0.00000 0.00012 2.67119 R17 2.93625 -0.00005 0.00011 -0.00019 -0.00007 2.93618 R18 2.92766 0.00001 0.00005 0.00003 0.00008 2.92774 R19 2.69305 0.00001 -0.00009 -0.00006 -0.00015 2.69289 R20 2.07312 -0.00001 0.00000 -0.00001 -0.00001 2.07311 R21 2.07312 -0.00001 0.00000 -0.00001 -0.00001 2.07311 R22 2.92766 0.00001 0.00001 0.00002 0.00004 2.92770 R23 2.69303 0.00001 -0.00005 -0.00005 -0.00010 2.69292 R24 2.06726 -0.00002 0.00001 -0.00004 -0.00002 2.06723 R25 2.06726 -0.00002 0.00001 -0.00004 -0.00003 2.06723 A1 2.16504 0.00001 0.00001 0.00002 0.00003 2.16507 A2 1.99738 0.00000 0.00000 -0.00003 -0.00003 1.99736 A3 2.12076 0.00000 -0.00001 0.00001 -0.00001 2.12076 A4 2.16503 0.00001 0.00002 0.00003 0.00005 2.16508 A5 1.99739 0.00000 0.00001 -0.00004 -0.00003 1.99736 A6 2.12077 0.00000 -0.00003 0.00001 -0.00002 2.12074 A7 1.86467 0.00000 -0.00006 -0.00001 -0.00007 1.86460 A8 1.93458 0.00000 0.00005 -0.00001 0.00004 1.93462 A9 1.91185 0.00000 -0.00005 -0.00001 -0.00006 1.91179 A10 1.93696 0.00000 0.00004 -0.00002 0.00002 1.93698 A11 1.90626 0.00001 0.00000 0.00007 0.00007 1.90633 A12 1.90890 0.00000 0.00002 -0.00002 0.00000 1.90890 A13 1.93696 0.00000 0.00004 -0.00001 0.00002 1.93699 A14 1.93459 0.00000 0.00006 -0.00003 0.00003 1.93462 A15 1.90892 0.00000 0.00001 -0.00002 -0.00001 1.90890 A16 1.86465 0.00000 -0.00005 0.00000 -0.00006 1.86459 A17 1.90630 0.00000 -0.00004 0.00005 0.00002 1.90631 A18 1.91181 0.00000 -0.00002 0.00001 0.00000 1.91181 A19 1.92107 0.00000 0.00025 -0.00012 0.00013 1.92121 A20 1.92910 0.00000 -0.00012 0.00007 -0.00005 1.92905 A21 1.92916 0.00000 -0.00015 0.00005 -0.00010 1.92905 A22 1.89921 0.00000 0.00003 -0.00013 -0.00010 1.89912 A23 1.89921 0.00000 0.00001 -0.00013 -0.00012 1.89909 A24 1.88528 0.00001 -0.00002 0.00026 0.00024 1.88552 A25 1.91153 0.00000 -0.00003 -0.00003 -0.00005 1.91148 A26 1.83108 0.00001 0.00002 0.00012 0.00014 1.83122 A27 1.95484 -0.00001 -0.00002 -0.00010 -0.00012 1.95471 A28 1.98559 -0.00001 -0.00014 -0.00006 -0.00020 1.98539 A29 1.90852 0.00000 0.00007 -0.00001 0.00006 1.90857 A30 1.87206 0.00000 0.00011 0.00007 0.00018 1.87224 A31 1.95482 -0.00001 -0.00002 -0.00009 -0.00011 1.95472 A32 1.91149 0.00000 -0.00003 0.00003 0.00000 1.91149 A33 1.83110 0.00001 0.00000 0.00011 0.00011 1.83121 A34 1.90853 0.00000 0.00009 0.00000 0.00008 1.90861 A35 1.87214 0.00000 0.00011 0.00001 0.00012 1.87226 A36 1.98555 -0.00001 -0.00015 -0.00006 -0.00021 1.98534 A37 1.88933 0.00001 0.00004 0.00007 0.00011 1.88944 A38 1.89976 -0.00001 -0.00005 -0.00015 -0.00019 1.89957 A39 1.96490 0.00000 0.00005 -0.00004 0.00001 1.96491 A40 1.85124 0.00002 0.00002 0.00013 0.00015 1.85139 A41 1.93857 -0.00001 -0.00003 -0.00001 -0.00004 1.93853 A42 1.91612 0.00000 -0.00003 0.00000 -0.00003 1.91609 A43 1.88929 0.00001 0.00009 0.00007 0.00016 1.88945 A44 1.89978 -0.00001 -0.00008 -0.00012 -0.00020 1.89958 A45 1.96489 0.00000 0.00004 -0.00002 0.00002 1.96491 A46 1.85123 0.00002 -0.00001 0.00013 0.00012 1.85135 A47 1.93858 -0.00001 -0.00002 -0.00002 -0.00005 1.93854 A48 1.91614 0.00000 -0.00002 -0.00003 -0.00005 1.91609 A49 1.89796 -0.00001 0.00019 -0.00001 0.00018 1.89814 A50 1.89795 -0.00002 0.00019 -0.00001 0.00017 1.89813 D1 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D2 -3.14093 0.00000 0.00013 0.00004 0.00016 -3.14077 D3 3.14095 0.00000 -0.00010 -0.00011 -0.00021 3.14074 D4 0.00004 0.00000 0.00002 -0.00010 -0.00008 -0.00004 D5 1.00803 0.00000 -0.00010 0.00005 -0.00005 1.00798 D6 -0.99678 -0.00001 -0.00010 -0.00007 -0.00017 -0.99694 D7 -3.12543 0.00000 -0.00004 0.00006 0.00002 -3.12540 D8 -2.13417 0.00000 -0.00020 -0.00008 -0.00028 -2.13445 D9 2.14421 -0.00001 -0.00019 -0.00021 -0.00040 2.14381 D10 0.01556 0.00000 -0.00014 -0.00007 -0.00021 0.01535 D11 -1.00804 0.00000 0.00004 0.00006 0.00010 -1.00794 D12 0.99678 0.00001 0.00006 0.00018 0.00024 0.99701 D13 3.12539 0.00000 0.00002 0.00006 0.00007 3.12546 D14 2.13421 0.00000 0.00016 0.00008 0.00024 2.13445 D15 -2.14415 0.00001 0.00018 0.00019 0.00037 -2.14378 D16 -0.01554 0.00000 0.00014 0.00007 0.00020 -0.01533 D17 -2.06892 0.00000 -0.00011 -0.00008 -0.00019 -2.06911 D18 0.00017 0.00000 -0.00012 -0.00011 -0.00022 -0.00005 D19 2.10990 0.00000 -0.00009 -0.00012 -0.00022 2.10968 D20 0.00019 0.00000 -0.00013 -0.00011 -0.00024 -0.00005 D21 2.06927 0.00000 -0.00013 -0.00014 -0.00027 2.06900 D22 -2.10418 -0.00001 -0.00011 -0.00016 -0.00027 -2.10445 D23 2.10450 0.00001 -0.00009 -0.00005 -0.00014 2.10436 D24 -2.10960 0.00000 -0.00009 -0.00008 -0.00017 -2.10977 D25 0.00012 0.00000 -0.00007 -0.00009 -0.00016 -0.00004 D26 -3.07842 0.00000 0.00008 0.00008 0.00016 -3.07827 D27 -1.04200 0.00000 0.00002 0.00004 0.00007 -1.04193 D28 1.03919 0.00000 -0.00002 0.00007 0.00005 1.03924 D29 1.16804 0.00000 0.00018 0.00006 0.00024 1.16828 D30 -3.07872 0.00000 0.00012 0.00002 0.00015 -3.07857 D31 -0.99753 0.00000 0.00008 0.00005 0.00013 -0.99740 D32 -0.95489 0.00000 0.00011 0.00005 0.00017 -0.95473 D33 1.08154 -0.00001 0.00006 0.00001 0.00007 1.08161 D34 -3.12047 0.00000 0.00002 0.00004 0.00006 -3.12041 D35 0.95471 0.00000 -0.00001 0.00007 0.00006 0.95477 D36 -1.08171 0.00001 0.00002 0.00014 0.00015 -1.08156 D37 3.12032 0.00000 0.00006 0.00006 0.00012 3.12044 D38 -1.16826 0.00000 -0.00003 0.00006 0.00003 -1.16823 D39 3.07850 0.00001 -0.00001 0.00013 0.00012 3.07862 D40 0.99735 0.00000 0.00004 0.00005 0.00009 0.99744 D41 3.07823 0.00000 0.00006 0.00003 0.00009 3.07832 D42 1.04180 0.00000 0.00009 0.00010 0.00019 1.04199 D43 -1.03935 0.00000 0.00013 0.00002 0.00016 -1.03919 D44 1.73550 0.00001 0.00057 0.00132 0.00189 1.73739 D45 -2.43620 0.00001 0.00082 0.00114 0.00196 -2.43424 D46 -0.37706 0.00001 0.00084 0.00106 0.00190 -0.37516 D47 -1.73535 -0.00002 -0.00060 -0.00139 -0.00199 -1.73734 D48 2.43633 -0.00001 -0.00082 -0.00119 -0.00201 2.43432 D49 0.37718 -0.00001 -0.00085 -0.00111 -0.00196 0.37522 D50 2.12060 0.00000 0.00004 -0.00010 -0.00006 2.12054 D51 0.00011 0.00000 -0.00004 -0.00006 -0.00009 0.00002 D52 -2.13740 0.00000 0.00016 -0.00007 0.00009 -2.13731 D53 -2.02501 0.00000 -0.00013 -0.00011 -0.00025 -2.02526 D54 2.13769 0.00000 -0.00021 -0.00007 -0.00028 2.13741 D55 0.00017 0.00000 -0.00002 -0.00008 -0.00009 0.00008 D56 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00006 D57 -2.12041 0.00000 -0.00009 0.00004 -0.00005 -2.12046 D58 2.02526 0.00000 0.00011 0.00003 0.00014 2.02540 D59 0.94595 0.00001 0.00009 0.00016 0.00025 0.94619 D60 -1.08342 0.00000 0.00003 0.00007 0.00010 -1.08332 D61 3.10391 0.00000 0.00007 0.00004 0.00011 3.10402 D62 -1.09665 0.00000 0.00017 0.00006 0.00023 -1.09641 D63 -3.12601 -0.00001 0.00011 -0.00003 0.00008 -3.12593 D64 1.06132 -0.00001 0.00016 -0.00006 0.00010 1.06141 D65 3.09414 0.00000 0.00008 0.00001 0.00010 3.09423 D66 1.06477 -0.00001 0.00002 -0.00008 -0.00006 1.06472 D67 -1.03109 -0.00001 0.00007 -0.00011 -0.00004 -1.03113 D68 -0.22600 0.00001 0.00050 0.00073 0.00123 -0.22477 D69 1.86280 0.00001 0.00040 0.00075 0.00115 1.86395 D70 -2.30748 0.00001 0.00047 0.00075 0.00122 -2.30627 D71 -0.94610 -0.00001 -0.00002 -0.00010 -0.00012 -0.94623 D72 1.08329 0.00000 0.00002 -0.00003 -0.00001 1.08328 D73 -3.10405 0.00000 -0.00003 0.00004 0.00001 -3.10405 D74 -3.09425 0.00000 -0.00004 -0.00001 -0.00005 -3.09429 D75 -1.06485 0.00000 0.00000 0.00007 0.00007 -1.06478 D76 1.03099 0.00001 -0.00005 0.00013 0.00009 1.03107 D77 1.09646 0.00000 -0.00013 0.00001 -0.00012 1.09634 D78 3.12586 0.00001 -0.00010 0.00009 -0.00001 3.12585 D79 -1.06149 0.00001 -0.00014 0.00015 0.00001 -1.06148 D80 0.22571 0.00000 -0.00047 -0.00060 -0.00107 0.22465 D81 2.30722 -0.00001 -0.00044 -0.00064 -0.00108 2.30614 D82 -1.86303 -0.00001 -0.00035 -0.00067 -0.00102 -1.86405 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003659 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.274446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595297 1.069151 0.010540 2 6 0 -1.597871 2.407880 0.015340 3 1 0 -1.666705 0.457374 0.905770 4 1 0 -1.671614 3.012957 0.914937 5 6 0 -0.177140 0.970530 -2.029517 6 1 0 -0.108193 0.583826 -3.054258 7 1 0 0.686523 0.578437 -1.484114 8 6 0 -0.180082 2.526525 -2.023906 9 1 0 0.682068 2.917945 -1.475635 10 1 0 -0.112557 2.920869 -3.045828 11 6 0 -4.563938 1.737226 -1.207247 12 6 0 -2.650296 0.967724 -2.241586 13 6 0 -2.653251 2.521471 -2.235993 14 1 0 -4.470747 1.733409 -0.111478 15 1 0 -2.555035 2.936204 -3.246858 16 1 0 -5.622241 1.736255 -1.495103 17 6 0 -1.489314 3.038188 -1.353670 18 1 0 -1.510485 4.131257 -1.315729 19 6 0 -1.484385 0.449101 -1.362957 20 1 0 -1.501407 -0.644286 -1.332859 21 8 0 -3.944085 2.884201 -1.753399 22 8 0 -3.939754 0.596611 -1.761742 23 1 0 -2.550451 0.560655 -3.255407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338740 0.000000 3 H 1.086650 2.145245 0.000000 4 H 2.145260 1.086660 2.555604 0.000000 5 C 2.486508 2.875046 3.331372 3.882623 0.000000 6 H 3.440930 3.868946 4.257555 4.909121 1.097447 7 H 2.771550 3.288416 3.356171 4.152486 1.094127 8 C 2.875020 2.486509 3.882581 3.331378 1.556008 9 H 3.288335 2.771515 4.152377 3.356140 2.199419 10 H 3.868948 3.440939 4.909105 4.257557 2.200200 11 C 3.277524 3.277507 3.807470 3.807452 4.528570 12 C 2.489052 2.876693 3.336729 3.886442 2.482233 13 C 2.876701 2.489022 3.886444 3.336695 2.929023 14 H 2.953700 2.953711 3.244336 3.244367 4.764024 15 H 3.875258 3.440527 4.917119 4.255216 3.316652 16 H 4.350663 4.350640 4.800625 4.800595 5.524587 17 C 2.397792 1.511047 3.434696 2.276059 2.540428 18 H 3.338065 2.179314 4.296147 2.500485 3.503926 19 C 1.511045 2.397790 2.276056 3.434707 1.557267 20 H 2.179312 3.338063 2.500488 4.296159 2.201510 21 O 3.452925 2.976582 4.259945 3.507238 4.234177 22 O 2.976702 3.452989 3.507387 4.260023 3.790618 23 H 3.440537 3.875234 4.255241 4.917104 2.702483 6 7 8 9 10 6 H 0.000000 7 H 1.759816 0.000000 8 C 2.200198 2.199415 0.000000 9 H 2.926547 2.339528 1.094127 0.000000 10 H 2.337062 2.926510 1.097447 1.759813 0.000000 11 C 4.959379 5.383938 4.528589 5.383931 4.959454 12 C 2.696312 3.443786 2.929027 3.936329 3.301772 13 C 3.301718 3.936343 2.482251 3.443790 2.696383 14 H 5.386406 5.460360 4.764055 5.460362 5.386492 15 H 3.399678 4.378816 2.702564 3.690041 2.450786 16 H 5.844979 6.414138 5.524604 6.414131 5.845056 17 C 3.289891 3.286587 1.557274 2.178126 2.184633 18 H 4.192037 4.180637 2.201511 2.510973 2.532289 19 C 2.184617 2.178129 2.540423 3.286549 3.289924 20 H 2.532294 2.510969 3.503924 4.180602 4.192075 21 O 4.658114 5.179922 3.790623 4.634607 4.043801 22 O 4.043713 4.634635 4.234198 5.179931 4.658164 23 H 2.450637 3.689959 3.316608 4.378765 3.399686 11 12 13 14 15 11 C 0.000000 12 C 2.307383 0.000000 13 C 2.307397 1.553760 0.000000 14 H 1.099732 2.904768 2.904806 0.000000 15 H 3.103748 2.212365 1.097041 3.866171 0.000000 16 H 1.096753 3.159167 3.159174 1.800101 3.730452 17 C 3.341744 2.534382 1.549271 3.483451 2.174931 18 H 3.881588 3.487739 2.178122 3.995378 2.499700 19 C 3.341731 1.549292 2.534395 3.483391 3.298645 20 H 3.881556 2.178143 3.487751 3.995271 4.194452 21 O 1.413524 2.363282 1.425034 2.073066 2.040241 22 O 1.413533 1.425019 2.363279 2.073074 3.097856 23 H 3.103774 1.097045 2.212368 3.866159 2.375569 16 17 18 19 20 16 H 0.000000 17 C 4.335449 0.000000 18 H 4.761800 1.093932 0.000000 19 C 4.335445 2.589108 3.682552 0.000000 20 H 4.761783 3.682552 4.775582 1.093933 0.000000 21 O 2.049562 2.491866 2.769316 3.483143 4.312047 22 O 2.049548 3.483171 4.312076 2.491912 2.769350 23 H 3.730496 3.298604 4.194411 2.174928 2.499713 21 22 23 21 O 0.000000 22 O 2.287610 0.000000 23 H 3.097921 2.040218 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632298 -0.669278 1.479961 2 6 0 0.632277 0.669462 1.479874 3 1 0 0.566719 -1.277645 2.377957 4 1 0 0.566683 1.277959 2.377793 5 6 0 2.034328 -0.778051 -0.570699 6 1 0 2.094560 -1.168625 -1.594522 7 1 0 2.901476 -1.169797 -0.030604 8 6 0 2.034352 0.777956 -0.570770 9 1 0 2.901483 1.169730 -0.030667 10 1 0 2.094654 1.168437 -1.594625 11 6 0 -2.344482 0.000008 0.282882 12 6 0 -0.440406 -0.776915 -0.763496 13 6 0 -0.440399 0.776845 -0.763576 14 1 0 -2.242763 0.000013 1.377899 15 1 0 -0.349284 1.187697 -1.776689 16 1 0 -3.404996 0.000004 0.003280 17 6 0 0.731347 1.294559 0.107758 18 1 0 0.712526 2.387798 0.141856 19 6 0 0.731339 -1.294549 0.107924 20 1 0 0.712498 -2.387784 0.142162 21 8 0 -1.726749 1.143796 -0.272280 22 8 0 -1.726782 -1.143813 -0.272271 23 1 0 -0.349230 -1.187873 -1.776565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406717 1.1622880 1.0592457 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9059889469 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\endo-optfreq631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000050 -0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709617 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007043 0.000031898 0.000011792 2 6 -0.000001363 -0.000026458 0.000016132 3 1 -0.000001836 -0.000008535 0.000006984 4 1 -0.000001018 0.000003624 0.000001949 5 6 0.000008131 -0.000019022 0.000006778 6 1 -0.000000957 0.000002493 0.000002909 7 1 -0.000004744 0.000002520 -0.000000650 8 6 0.000004599 0.000020453 0.000006834 9 1 -0.000004612 -0.000003171 -0.000000448 10 1 -0.000002125 -0.000002588 0.000002915 11 6 0.000019712 -0.000003739 -0.000055763 12 6 0.000025952 0.000061153 -0.000009543 13 6 0.000016110 -0.000065585 -0.000004706 14 1 -0.000013110 -0.000000082 0.000005866 15 1 0.000005977 -0.000003291 -0.000002500 16 1 -0.000014405 0.000001060 0.000014586 17 6 0.000011945 0.000017044 -0.000037824 18 1 -0.000002032 -0.000008688 0.000003880 19 6 0.000005191 -0.000015303 -0.000039560 20 1 -0.000002248 0.000009146 0.000003032 21 8 -0.000022420 -0.000008429 0.000030387 22 8 -0.000025869 0.000010427 0.000037472 23 1 0.000006166 0.000005074 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065585 RMS 0.000018756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050625 RMS 0.000007634 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.69D-07 DEPred=-1.27D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.74D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00359 0.00506 0.00627 0.01163 0.01624 Eigenvalues --- 0.01843 0.01961 0.02956 0.03161 0.03711 Eigenvalues --- 0.04255 0.04474 0.04647 0.04828 0.04896 Eigenvalues --- 0.04943 0.05015 0.05475 0.06539 0.06937 Eigenvalues --- 0.07567 0.07582 0.07741 0.07979 0.08397 Eigenvalues --- 0.08432 0.08815 0.09582 0.10144 0.10398 Eigenvalues --- 0.11749 0.12152 0.12513 0.14671 0.16001 Eigenvalues --- 0.16868 0.18531 0.20606 0.24132 0.24856 Eigenvalues --- 0.25568 0.26052 0.27640 0.28037 0.28826 Eigenvalues --- 0.30178 0.32856 0.32983 0.33081 0.33203 Eigenvalues --- 0.33255 0.33292 0.33326 0.33400 0.33942 Eigenvalues --- 0.34720 0.35309 0.35896 0.36050 0.36786 Eigenvalues --- 0.39128 0.40403 0.51444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.88413975D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30208 -0.25752 -0.10999 0.05950 0.00593 Iteration 1 RMS(Cart)= 0.00018292 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52985 -0.00002 -0.00002 -0.00001 -0.00003 2.52982 R2 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R3 2.85546 0.00002 0.00003 0.00003 0.00006 2.85552 R4 2.05349 0.00000 0.00002 -0.00001 0.00001 2.05350 R5 2.85546 0.00002 0.00003 0.00004 0.00007 2.85553 R6 2.07387 0.00000 -0.00001 0.00000 -0.00001 2.07387 R7 2.06760 -0.00001 -0.00002 0.00000 -0.00002 2.06758 R8 2.94043 0.00001 -0.00003 0.00005 0.00002 2.94045 R9 2.94281 0.00000 -0.00002 -0.00001 -0.00003 2.94278 R10 2.06760 -0.00001 -0.00002 0.00000 -0.00002 2.06758 R11 2.07387 0.00000 -0.00001 0.00000 -0.00001 2.07387 R12 2.94282 -0.00001 -0.00001 -0.00003 -0.00004 2.94278 R13 2.07819 0.00001 -0.00007 0.00008 0.00001 2.07820 R14 2.07256 0.00001 -0.00004 0.00007 0.00003 2.07259 R15 2.67117 -0.00002 0.00002 -0.00006 -0.00004 2.67114 R16 2.67119 -0.00002 0.00004 -0.00006 -0.00003 2.67116 R17 2.93618 -0.00005 -0.00014 -0.00009 -0.00022 2.93596 R18 2.92774 0.00000 0.00001 -0.00003 -0.00002 2.92772 R19 2.69289 0.00004 0.00003 0.00003 0.00005 2.69295 R20 2.07311 0.00000 -0.00003 0.00003 0.00000 2.07312 R21 2.07311 0.00000 -0.00002 0.00003 0.00001 2.07311 R22 2.92770 0.00000 0.00001 -0.00002 0.00000 2.92769 R23 2.69292 0.00003 0.00004 0.00001 0.00005 2.69297 R24 2.06723 -0.00001 -0.00003 0.00000 -0.00003 2.06720 R25 2.06723 -0.00001 -0.00003 0.00000 -0.00003 2.06720 A1 2.16507 0.00000 0.00005 -0.00001 0.00004 2.16511 A2 1.99736 0.00000 -0.00002 0.00000 -0.00002 1.99734 A3 2.12076 0.00000 -0.00002 0.00001 -0.00002 2.12074 A4 2.16508 0.00000 0.00005 -0.00002 0.00003 2.16511 A5 1.99736 0.00000 -0.00002 0.00001 -0.00002 1.99734 A6 2.12074 0.00000 -0.00003 0.00001 -0.00001 2.12073 A7 1.86460 0.00000 -0.00002 0.00003 0.00000 1.86460 A8 1.93462 0.00000 0.00002 -0.00002 0.00000 1.93462 A9 1.91179 0.00000 -0.00003 0.00001 -0.00002 1.91178 A10 1.93698 0.00000 0.00002 0.00000 0.00002 1.93700 A11 1.90633 0.00000 0.00002 -0.00002 0.00001 1.90633 A12 1.90890 0.00000 -0.00001 0.00000 -0.00001 1.90890 A13 1.93699 0.00000 0.00002 0.00000 0.00001 1.93700 A14 1.93462 0.00000 0.00002 -0.00001 0.00000 1.93462 A15 1.90890 0.00000 -0.00002 0.00000 -0.00001 1.90889 A16 1.86459 0.00000 -0.00002 0.00003 0.00001 1.86460 A17 1.90631 0.00000 0.00002 -0.00002 -0.00001 1.90631 A18 1.91181 0.00000 -0.00001 0.00001 -0.00001 1.91180 A19 1.92121 -0.00002 0.00002 -0.00015 -0.00013 1.92108 A20 1.92905 0.00000 -0.00004 0.00000 -0.00005 1.92901 A21 1.92905 0.00000 -0.00006 0.00000 -0.00006 1.92899 A22 1.89912 0.00001 0.00001 0.00007 0.00008 1.89920 A23 1.89909 0.00001 0.00002 0.00007 0.00009 1.89918 A24 1.88552 -0.00001 0.00005 0.00002 0.00007 1.88560 A25 1.91148 0.00001 0.00000 0.00003 0.00002 1.91151 A26 1.83122 0.00000 0.00005 0.00000 0.00005 1.83127 A27 1.95471 0.00000 -0.00007 0.00002 -0.00005 1.95466 A28 1.98539 0.00000 -0.00002 -0.00011 -0.00013 1.98526 A29 1.90857 0.00000 0.00000 0.00000 -0.00001 1.90857 A30 1.87224 0.00000 0.00004 0.00007 0.00011 1.87235 A31 1.95472 0.00000 -0.00007 0.00002 -0.00005 1.95467 A32 1.91149 0.00001 0.00001 0.00003 0.00004 1.91153 A33 1.83121 0.00000 0.00004 0.00000 0.00005 1.83126 A34 1.90861 0.00000 0.00000 -0.00001 -0.00002 1.90859 A35 1.87226 0.00000 0.00002 0.00006 0.00008 1.87234 A36 1.98534 0.00000 -0.00001 -0.00009 -0.00010 1.98523 A37 1.88944 0.00000 0.00002 0.00001 0.00003 1.88947 A38 1.89957 -0.00001 -0.00005 -0.00005 -0.00010 1.89947 A39 1.96491 0.00000 -0.00001 -0.00002 -0.00003 1.96488 A40 1.85139 0.00000 0.00007 0.00000 0.00007 1.85146 A41 1.93853 0.00000 -0.00001 0.00004 0.00002 1.93855 A42 1.91609 0.00000 -0.00002 0.00002 0.00001 1.91609 A43 1.88945 0.00000 0.00003 0.00001 0.00004 1.88949 A44 1.89958 -0.00001 -0.00005 -0.00006 -0.00012 1.89947 A45 1.96491 0.00000 0.00000 -0.00002 -0.00002 1.96489 A46 1.85135 0.00000 0.00007 0.00002 0.00009 1.85144 A47 1.93854 0.00000 -0.00002 0.00004 0.00002 1.93856 A48 1.91609 0.00000 -0.00002 0.00002 -0.00001 1.91609 A49 1.89814 0.00001 0.00004 0.00005 0.00010 1.89823 A50 1.89813 0.00001 0.00005 0.00005 0.00010 1.89823 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14077 0.00000 0.00010 -0.00002 0.00007 -3.14069 D3 3.14074 0.00000 -0.00008 0.00004 -0.00003 3.14070 D4 -0.00004 0.00000 0.00001 0.00003 0.00005 0.00001 D5 1.00798 0.00000 0.00000 -0.00003 -0.00004 1.00795 D6 -0.99694 0.00000 -0.00007 -0.00003 -0.00010 -0.99704 D7 -3.12540 0.00000 0.00000 0.00001 0.00000 -3.12540 D8 -2.13445 0.00000 -0.00008 0.00002 -0.00006 -2.13451 D9 2.14381 0.00000 -0.00015 0.00002 -0.00012 2.14369 D10 0.01535 0.00000 -0.00008 0.00006 -0.00002 0.01533 D11 -1.00794 -0.00001 -0.00003 -0.00001 -0.00004 -1.00798 D12 0.99701 0.00000 0.00004 -0.00003 0.00001 0.99702 D13 3.12546 0.00000 -0.00002 -0.00005 -0.00007 3.12539 D14 2.13445 0.00000 0.00006 -0.00002 0.00004 2.13449 D15 -2.14378 0.00000 0.00013 -0.00004 0.00009 -2.14369 D16 -0.01533 0.00000 0.00007 -0.00006 0.00001 -0.01532 D17 -2.06911 0.00000 -0.00003 0.00000 -0.00003 -2.06914 D18 -0.00005 0.00000 -0.00004 0.00003 -0.00001 -0.00006 D19 2.10968 0.00000 -0.00005 0.00003 -0.00002 2.10966 D20 -0.00005 0.00000 -0.00004 0.00002 -0.00002 -0.00007 D21 2.06900 0.00000 -0.00004 0.00005 0.00001 2.06901 D22 -2.10445 0.00000 -0.00006 0.00005 -0.00001 -2.10446 D23 2.10436 0.00000 0.00000 0.00000 -0.00001 2.10435 D24 -2.10977 0.00000 0.00000 0.00003 0.00002 -2.10975 D25 -0.00004 0.00000 -0.00002 0.00003 0.00000 -0.00003 D26 -3.07827 0.00000 0.00000 0.00001 0.00001 -3.07825 D27 -1.04193 0.00000 -0.00001 -0.00005 -0.00005 -1.04198 D28 1.03924 0.00000 -0.00001 0.00001 0.00000 1.03924 D29 1.16828 0.00000 0.00004 -0.00002 0.00002 1.16830 D30 -3.07857 0.00000 0.00002 -0.00007 -0.00005 -3.07862 D31 -0.99740 0.00000 0.00003 -0.00002 0.00000 -0.99739 D32 -0.95473 0.00000 0.00000 0.00000 0.00000 -0.95473 D33 1.08161 -0.00001 -0.00001 -0.00006 -0.00007 1.08154 D34 -3.12041 0.00000 -0.00001 -0.00001 -0.00002 -3.12042 D35 0.95477 0.00000 0.00004 -0.00003 0.00001 0.95478 D36 -1.08156 0.00001 0.00005 0.00002 0.00007 -1.08148 D37 3.12044 0.00000 0.00004 -0.00003 0.00001 3.12046 D38 -1.16823 0.00000 0.00002 -0.00001 0.00001 -1.16822 D39 3.07862 0.00001 0.00003 0.00004 0.00007 3.07869 D40 0.99744 0.00000 0.00002 -0.00001 0.00001 0.99745 D41 3.07832 0.00000 0.00004 -0.00004 0.00000 3.07832 D42 1.04199 0.00000 0.00005 0.00001 0.00006 1.04205 D43 -1.03919 0.00000 0.00004 -0.00004 0.00000 -1.03919 D44 1.73739 0.00000 0.00046 0.00031 0.00077 1.73817 D45 -2.43424 -0.00001 0.00047 0.00017 0.00064 -2.43361 D46 -0.37516 0.00001 0.00053 0.00030 0.00083 -0.37433 D47 -1.73734 -0.00001 -0.00049 -0.00033 -0.00082 -1.73815 D48 2.43432 0.00001 -0.00049 -0.00019 -0.00068 2.43364 D49 0.37522 -0.00001 -0.00054 -0.00032 -0.00087 0.37435 D50 2.12054 0.00000 -0.00005 0.00001 -0.00004 2.12050 D51 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D52 -2.13731 0.00000 -0.00003 0.00009 0.00006 -2.13725 D53 -2.02526 0.00000 -0.00005 -0.00011 -0.00015 -2.02541 D54 2.13741 0.00000 0.00000 -0.00012 -0.00012 2.13728 D55 0.00008 0.00000 -0.00002 -0.00003 -0.00005 0.00003 D56 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 D57 -2.12046 0.00000 0.00004 -0.00003 0.00001 -2.12045 D58 2.02540 0.00000 0.00002 0.00006 0.00008 2.02548 D59 0.94619 0.00000 0.00007 0.00003 0.00010 0.94629 D60 -1.08332 0.00000 0.00003 0.00003 0.00006 -1.08326 D61 3.10402 0.00000 0.00002 -0.00003 -0.00001 3.10401 D62 -1.09641 0.00000 0.00002 0.00007 0.00010 -1.09632 D63 -3.12593 0.00000 -0.00002 0.00008 0.00006 -3.12587 D64 1.06141 0.00000 -0.00003 0.00001 -0.00001 1.06140 D65 3.09423 0.00000 -0.00002 0.00006 0.00004 3.09427 D66 1.06472 0.00000 -0.00006 0.00007 0.00001 1.06473 D67 -1.03113 0.00000 -0.00007 0.00000 -0.00007 -1.03119 D68 -0.22477 0.00000 0.00034 0.00021 0.00054 -0.22423 D69 1.86395 0.00001 0.00035 0.00018 0.00053 1.86448 D70 -2.30627 0.00001 0.00037 0.00015 0.00052 -2.30574 D71 -0.94623 0.00000 -0.00005 0.00000 -0.00005 -0.94628 D72 1.08328 0.00000 -0.00002 -0.00001 -0.00003 1.08325 D73 -3.10405 0.00000 0.00000 0.00004 0.00004 -3.10400 D74 -3.09429 0.00000 0.00003 -0.00003 -0.00001 -3.09430 D75 -1.06478 0.00000 0.00006 -0.00005 0.00002 -1.06477 D76 1.03107 0.00000 0.00008 0.00001 0.00009 1.03116 D77 1.09634 0.00000 0.00000 -0.00003 -0.00003 1.09631 D78 3.12585 0.00000 0.00004 -0.00005 -0.00001 3.12584 D79 -1.06148 0.00000 0.00005 0.00001 0.00007 -1.06141 D80 0.22465 0.00000 -0.00030 -0.00016 -0.00046 0.22419 D81 2.30614 0.00000 -0.00034 -0.00011 -0.00045 2.30569 D82 -1.86405 -0.00001 -0.00033 -0.00015 -0.00048 -1.86453 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001526 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-2.967181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,19) 1.511 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,17) 1.511 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0941 -DE/DX = 0.0 ! ! R8 R(5,8) 1.556 -DE/DX = 0.0 ! ! R9 R(5,19) 1.5573 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0941 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0974 -DE/DX = 0.0 ! ! R12 R(8,17) 1.5573 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0997 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0968 -DE/DX = 0.0 ! ! R15 R(11,21) 1.4135 -DE/DX = 0.0 ! ! R16 R(11,22) 1.4135 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5538 -DE/DX = -0.0001 ! ! R18 R(12,19) 1.5493 -DE/DX = 0.0 ! ! R19 R(12,22) 1.425 -DE/DX = 0.0 ! ! R20 R(12,23) 1.097 -DE/DX = 0.0 ! ! R21 R(13,15) 1.097 -DE/DX = 0.0 ! ! R22 R(13,17) 1.5493 -DE/DX = 0.0 ! ! R23 R(13,21) 1.425 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0939 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.0494 -DE/DX = 0.0 ! ! A2 A(2,1,19) 114.4401 -DE/DX = 0.0 ! ! A3 A(3,1,19) 121.5104 -DE/DX = 0.0 ! ! A4 A(1,2,4) 124.0501 -DE/DX = 0.0 ! ! A5 A(1,2,17) 114.4402 -DE/DX = 0.0 ! ! A6 A(4,2,17) 121.5097 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.8335 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.8455 -DE/DX = 0.0 ! ! A9 A(6,5,19) 109.5377 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.9808 -DE/DX = 0.0 ! ! A11 A(7,5,19) 109.2245 -DE/DX = 0.0 ! ! A12 A(8,5,19) 109.3722 -DE/DX = 0.0 ! ! A13 A(5,8,9) 110.9811 -DE/DX = 0.0 ! ! A14 A(5,8,10) 110.8457 -DE/DX = 0.0 ! ! A15 A(5,8,17) 109.3721 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.8331 -DE/DX = 0.0 ! ! A17 A(9,8,17) 109.2237 -DE/DX = 0.0 ! ! A18 A(10,8,17) 109.5384 -DE/DX = 0.0 ! ! A19 A(14,11,16) 110.0769 -DE/DX = 0.0 ! ! A20 A(14,11,21) 110.5265 -DE/DX = 0.0 ! ! A21 A(14,11,22) 110.5266 -DE/DX = 0.0 ! ! A22 A(16,11,21) 108.8113 -DE/DX = 0.0 ! ! A23 A(16,11,22) 108.8096 -DE/DX = 0.0 ! ! A24 A(21,11,22) 108.0326 -DE/DX = 0.0 ! ! A25 A(13,12,19) 109.52 -DE/DX = 0.0 ! ! A26 A(13,12,22) 104.9213 -DE/DX = 0.0 ! ! A27 A(13,12,23) 111.9969 -DE/DX = 0.0 ! ! A28 A(19,12,22) 113.7542 -DE/DX = 0.0 ! ! A29 A(19,12,23) 109.3533 -DE/DX = 0.0 ! ! A30 A(22,12,23) 107.2717 -DE/DX = 0.0 ! ! A31 A(12,13,15) 111.9969 -DE/DX = 0.0 ! ! A32 A(12,13,17) 109.5203 -DE/DX = 0.0 ! ! A33 A(12,13,21) 104.9207 -DE/DX = 0.0 ! ! A34 A(15,13,17) 109.3552 -DE/DX = 0.0 ! ! A35 A(15,13,21) 107.2727 -DE/DX = 0.0 ! ! A36 A(17,13,21) 113.7513 -DE/DX = 0.0 ! ! A37 A(2,17,8) 108.257 -DE/DX = 0.0 ! ! A38 A(2,17,13) 108.8371 -DE/DX = 0.0 ! ! A39 A(2,17,18) 112.5811 -DE/DX = 0.0 ! ! A40 A(8,17,13) 106.0766 -DE/DX = 0.0 ! ! A41 A(8,17,18) 111.0696 -DE/DX = 0.0 ! ! A42 A(13,17,18) 109.7838 -DE/DX = 0.0 ! ! A43 A(1,19,5) 108.2574 -DE/DX = 0.0 ! ! A44 A(1,19,12) 108.838 -DE/DX = 0.0 ! ! A45 A(1,19,20) 112.581 -DE/DX = 0.0 ! ! A46 A(5,19,12) 106.0748 -DE/DX = 0.0 ! ! A47 A(5,19,20) 111.07 -DE/DX = 0.0 ! ! A48 A(12,19,20) 109.784 -DE/DX = 0.0 ! ! A49 A(11,21,13) 108.7552 -DE/DX = 0.0 ! ! A50 A(11,22,12) 108.7546 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0003 -DE/DX = 0.0 ! ! D2 D(3,1,2,17) -179.9527 -DE/DX = 0.0 ! ! D3 D(19,1,2,4) 179.9509 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -0.0021 -DE/DX = 0.0 ! ! D5 D(2,1,19,5) 57.7531 -DE/DX = 0.0 ! ! D6 D(2,1,19,12) -57.1207 -DE/DX = 0.0 ! ! D7 D(2,1,19,20) -179.0725 -DE/DX = 0.0 ! ! D8 D(3,1,19,5) -122.2949 -DE/DX = 0.0 ! ! D9 D(3,1,19,12) 122.8313 -DE/DX = 0.0 ! ! D10 D(3,1,19,20) 0.8795 -DE/DX = 0.0 ! ! D11 D(1,2,17,8) -57.7506 -DE/DX = 0.0 ! ! D12 D(1,2,17,13) 57.1246 -DE/DX = 0.0 ! ! D13 D(1,2,17,18) 179.0757 -DE/DX = 0.0 ! ! D14 D(4,2,17,8) 122.2951 -DE/DX = 0.0 ! ! D15 D(4,2,17,13) -122.8297 -DE/DX = 0.0 ! ! D16 D(4,2,17,18) -0.8786 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -118.5511 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -0.0031 -DE/DX = 0.0 ! ! D19 D(6,5,8,17) 120.8757 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -0.003 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 118.545 -DE/DX = 0.0 ! ! D22 D(7,5,8,17) -120.5762 -DE/DX = 0.0 ! ! D23 D(19,5,8,9) 120.5709 -DE/DX = 0.0 ! ! D24 D(19,5,8,10) -120.8811 -DE/DX = 0.0 ! ! D25 D(19,5,8,17) -0.0023 -DE/DX = 0.0 ! ! D26 D(6,5,19,1) -176.3716 -DE/DX = 0.0 ! ! D27 D(6,5,19,12) -59.6981 -DE/DX = 0.0 ! ! D28 D(6,5,19,20) 59.5441 -DE/DX = 0.0 ! ! D29 D(7,5,19,1) 66.9375 -DE/DX = 0.0 ! ! D30 D(7,5,19,12) -176.389 -DE/DX = 0.0 ! ! D31 D(7,5,19,20) -57.1468 -DE/DX = 0.0 ! ! D32 D(8,5,19,1) -54.7018 -DE/DX = 0.0 ! ! D33 D(8,5,19,12) 61.9717 -DE/DX = 0.0 ! ! D34 D(8,5,19,20) -178.786 -DE/DX = 0.0 ! ! D35 D(5,8,17,2) 54.7045 -DE/DX = 0.0 ! ! D36 D(5,8,17,13) -61.9687 -DE/DX = 0.0 ! ! D37 D(5,8,17,18) 178.7883 -DE/DX = 0.0 ! ! D38 D(9,8,17,2) -66.9347 -DE/DX = 0.0 ! ! D39 D(9,8,17,13) 176.3921 -DE/DX = 0.0 ! ! D40 D(9,8,17,18) 57.1491 -DE/DX = 0.0 ! ! D41 D(10,8,17,2) 176.3749 -DE/DX = 0.0 ! ! D42 D(10,8,17,13) 59.7016 -DE/DX = 0.0 ! ! D43 D(10,8,17,18) -59.5413 -DE/DX = 0.0 ! ! D44 D(14,11,21,13) 99.5452 -DE/DX = 0.0 ! ! D45 D(16,11,21,13) -139.472 -DE/DX = 0.0 ! ! D46 D(22,11,21,13) -21.4953 -DE/DX = 0.0 ! ! D47 D(14,11,22,12) -99.542 -DE/DX = 0.0 ! ! D48 D(16,11,22,12) 139.4762 -DE/DX = 0.0 ! ! D49 D(21,11,22,12) 21.4984 -DE/DX = 0.0 ! ! D50 D(19,12,13,15) 121.498 -DE/DX = 0.0 ! ! D51 D(19,12,13,17) 0.0009 -DE/DX = 0.0 ! ! D52 D(19,12,13,21) -122.4588 -DE/DX = 0.0 ! ! D53 D(22,12,13,15) -116.0387 -DE/DX = 0.0 ! ! D54 D(22,12,13,17) 122.4643 -DE/DX = 0.0 ! ! D55 D(22,12,13,21) 0.0045 -DE/DX = 0.0 ! ! D56 D(23,12,13,15) 0.0037 -DE/DX = 0.0 ! ! D57 D(23,12,13,17) -121.4934 -DE/DX = 0.0 ! ! D58 D(23,12,13,21) 116.0469 -DE/DX = 0.0 ! ! D59 D(13,12,19,1) 54.2128 -DE/DX = 0.0 ! ! D60 D(13,12,19,5) -62.0696 -DE/DX = 0.0 ! ! D61 D(13,12,19,20) 177.8472 -DE/DX = 0.0 ! ! D62 D(22,12,19,1) -62.8199 -DE/DX = 0.0 ! ! D63 D(22,12,19,5) -179.1024 -DE/DX = 0.0 ! ! D64 D(22,12,19,20) 60.8144 -DE/DX = 0.0 ! ! D65 D(23,12,19,1) 177.2864 -DE/DX = 0.0 ! ! D66 D(23,12,19,5) 61.0039 -DE/DX = 0.0 ! ! D67 D(23,12,19,20) -59.0793 -DE/DX = 0.0 ! ! D68 D(13,12,22,11) -12.8786 -DE/DX = 0.0 ! ! D69 D(19,12,22,11) 106.7963 -DE/DX = 0.0 ! ! D70 D(23,12,22,11) -132.1394 -DE/DX = 0.0 ! ! D71 D(12,13,17,2) -54.2149 -DE/DX = 0.0 ! ! D72 D(12,13,17,8) 62.0676 -DE/DX = 0.0 ! ! D73 D(12,13,17,18) -177.8487 -DE/DX = 0.0 ! ! D74 D(15,13,17,2) -177.29 -DE/DX = 0.0 ! ! D75 D(15,13,17,8) -61.0075 -DE/DX = 0.0 ! ! D76 D(15,13,17,18) 59.0762 -DE/DX = 0.0 ! ! D77 D(21,13,17,2) 62.8155 -DE/DX = 0.0 ! ! D78 D(21,13,17,8) 179.098 -DE/DX = 0.0 ! ! D79 D(21,13,17,18) -60.8183 -DE/DX = 0.0 ! ! D80 D(12,13,21,11) 12.8712 -DE/DX = 0.0 ! ! D81 D(15,13,21,11) 132.1322 -DE/DX = 0.0 ! ! D82 D(17,13,21,11) -106.8021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595297 1.069151 0.010540 2 6 0 -1.597871 2.407880 0.015340 3 1 0 -1.666705 0.457374 0.905770 4 1 0 -1.671614 3.012957 0.914937 5 6 0 -0.177140 0.970530 -2.029517 6 1 0 -0.108193 0.583826 -3.054258 7 1 0 0.686523 0.578437 -1.484114 8 6 0 -0.180082 2.526525 -2.023906 9 1 0 0.682068 2.917945 -1.475635 10 1 0 -0.112557 2.920869 -3.045828 11 6 0 -4.563938 1.737226 -1.207247 12 6 0 -2.650296 0.967724 -2.241586 13 6 0 -2.653251 2.521471 -2.235993 14 1 0 -4.470747 1.733409 -0.111478 15 1 0 -2.555035 2.936204 -3.246858 16 1 0 -5.622241 1.736255 -1.495103 17 6 0 -1.489314 3.038188 -1.353670 18 1 0 -1.510485 4.131257 -1.315729 19 6 0 -1.484385 0.449101 -1.362957 20 1 0 -1.501407 -0.644286 -1.332859 21 8 0 -3.944085 2.884201 -1.753399 22 8 0 -3.939754 0.596611 -1.761742 23 1 0 -2.550451 0.560655 -3.255407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338740 0.000000 3 H 1.086650 2.145245 0.000000 4 H 2.145260 1.086660 2.555604 0.000000 5 C 2.486508 2.875046 3.331372 3.882623 0.000000 6 H 3.440930 3.868946 4.257555 4.909121 1.097447 7 H 2.771550 3.288416 3.356171 4.152486 1.094127 8 C 2.875020 2.486509 3.882581 3.331378 1.556008 9 H 3.288335 2.771515 4.152377 3.356140 2.199419 10 H 3.868948 3.440939 4.909105 4.257557 2.200200 11 C 3.277524 3.277507 3.807470 3.807452 4.528570 12 C 2.489052 2.876693 3.336729 3.886442 2.482233 13 C 2.876701 2.489022 3.886444 3.336695 2.929023 14 H 2.953700 2.953711 3.244336 3.244367 4.764024 15 H 3.875258 3.440527 4.917119 4.255216 3.316652 16 H 4.350663 4.350640 4.800625 4.800595 5.524587 17 C 2.397792 1.511047 3.434696 2.276059 2.540428 18 H 3.338065 2.179314 4.296147 2.500485 3.503926 19 C 1.511045 2.397790 2.276056 3.434707 1.557267 20 H 2.179312 3.338063 2.500488 4.296159 2.201510 21 O 3.452925 2.976582 4.259945 3.507238 4.234177 22 O 2.976702 3.452989 3.507387 4.260023 3.790618 23 H 3.440537 3.875234 4.255241 4.917104 2.702483 6 7 8 9 10 6 H 0.000000 7 H 1.759816 0.000000 8 C 2.200198 2.199415 0.000000 9 H 2.926547 2.339528 1.094127 0.000000 10 H 2.337062 2.926510 1.097447 1.759813 0.000000 11 C 4.959379 5.383938 4.528589 5.383931 4.959454 12 C 2.696312 3.443786 2.929027 3.936329 3.301772 13 C 3.301718 3.936343 2.482251 3.443790 2.696383 14 H 5.386406 5.460360 4.764055 5.460362 5.386492 15 H 3.399678 4.378816 2.702564 3.690041 2.450786 16 H 5.844979 6.414138 5.524604 6.414131 5.845056 17 C 3.289891 3.286587 1.557274 2.178126 2.184633 18 H 4.192037 4.180637 2.201511 2.510973 2.532289 19 C 2.184617 2.178129 2.540423 3.286549 3.289924 20 H 2.532294 2.510969 3.503924 4.180602 4.192075 21 O 4.658114 5.179922 3.790623 4.634607 4.043801 22 O 4.043713 4.634635 4.234198 5.179931 4.658164 23 H 2.450637 3.689959 3.316608 4.378765 3.399686 11 12 13 14 15 11 C 0.000000 12 C 2.307383 0.000000 13 C 2.307397 1.553760 0.000000 14 H 1.099732 2.904768 2.904806 0.000000 15 H 3.103748 2.212365 1.097041 3.866171 0.000000 16 H 1.096753 3.159167 3.159174 1.800101 3.730452 17 C 3.341744 2.534382 1.549271 3.483451 2.174931 18 H 3.881588 3.487739 2.178122 3.995378 2.499700 19 C 3.341731 1.549292 2.534395 3.483391 3.298645 20 H 3.881556 2.178143 3.487751 3.995271 4.194452 21 O 1.413524 2.363282 1.425034 2.073066 2.040241 22 O 1.413533 1.425019 2.363279 2.073074 3.097856 23 H 3.103774 1.097045 2.212368 3.866159 2.375569 16 17 18 19 20 16 H 0.000000 17 C 4.335449 0.000000 18 H 4.761800 1.093932 0.000000 19 C 4.335445 2.589108 3.682552 0.000000 20 H 4.761783 3.682552 4.775582 1.093933 0.000000 21 O 2.049562 2.491866 2.769316 3.483143 4.312047 22 O 2.049548 3.483171 4.312076 2.491912 2.769350 23 H 3.730496 3.298604 4.194411 2.174928 2.499713 21 22 23 21 O 0.000000 22 O 2.287610 0.000000 23 H 3.097921 2.040218 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632298 -0.669278 1.479961 2 6 0 0.632277 0.669462 1.479874 3 1 0 0.566719 -1.277645 2.377957 4 1 0 0.566683 1.277959 2.377793 5 6 0 2.034328 -0.778051 -0.570699 6 1 0 2.094560 -1.168625 -1.594522 7 1 0 2.901476 -1.169797 -0.030604 8 6 0 2.034352 0.777956 -0.570770 9 1 0 2.901483 1.169730 -0.030667 10 1 0 2.094654 1.168437 -1.594625 11 6 0 -2.344482 0.000008 0.282882 12 6 0 -0.440406 -0.776915 -0.763496 13 6 0 -0.440399 0.776845 -0.763576 14 1 0 -2.242763 0.000013 1.377899 15 1 0 -0.349284 1.187697 -1.776689 16 1 0 -3.404996 0.000004 0.003280 17 6 0 0.731347 1.294559 0.107758 18 1 0 0.712526 2.387798 0.141856 19 6 0 0.731339 -1.294549 0.107924 20 1 0 0.712498 -2.387784 0.142162 21 8 0 -1.726749 1.143796 -0.272280 22 8 0 -1.726782 -1.143813 -0.272271 23 1 0 -0.349230 -1.187873 -1.776565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406717 1.1622880 1.0592457 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59423 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49918 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46345 -0.43816 -0.42540 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34872 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30906 -0.30232 -0.26195 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13943 0.14529 0.14550 0.16193 0.16358 Alpha virt. eigenvalues -- 0.16519 0.18414 0.18544 0.19513 0.20678 Alpha virt. eigenvalues -- 0.21162 0.22473 0.22839 0.23842 0.23983 Alpha virt. eigenvalues -- 0.25683 0.28435 0.31688 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41457 0.48269 0.50702 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59633 Alpha virt. eigenvalues -- 0.60764 0.61679 0.63709 0.63900 0.65525 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80297 0.81774 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85426 0.85603 0.85728 0.87662 Alpha virt. eigenvalues -- 0.88863 0.88950 0.89936 0.91901 0.93156 Alpha virt. eigenvalues -- 0.94841 0.96236 0.96409 0.97723 1.00863 Alpha virt. eigenvalues -- 1.07009 1.10731 1.10839 1.14719 1.17859 Alpha virt. eigenvalues -- 1.19559 1.21595 1.27201 1.28479 1.30087 Alpha virt. eigenvalues -- 1.38529 1.39304 1.47958 1.49598 1.50324 Alpha virt. eigenvalues -- 1.56647 1.61880 1.63617 1.68133 1.70707 Alpha virt. eigenvalues -- 1.70790 1.71251 1.74658 1.74989 1.76174 Alpha virt. eigenvalues -- 1.79893 1.83462 1.85150 1.86532 1.87800 Alpha virt. eigenvalues -- 1.92827 1.95743 1.95930 1.99932 2.01309 Alpha virt. eigenvalues -- 2.02660 2.04322 2.04577 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11794 2.13722 2.21860 2.22233 2.24537 Alpha virt. eigenvalues -- 2.25088 2.28207 2.28515 2.31065 2.36415 Alpha virt. eigenvalues -- 2.41736 2.42059 2.44678 2.45431 2.48376 Alpha virt. eigenvalues -- 2.49436 2.54686 2.58988 2.63035 2.66729 Alpha virt. eigenvalues -- 2.67460 2.69676 2.69987 2.70300 2.74317 Alpha virt. eigenvalues -- 2.81964 2.84354 2.87858 2.88831 2.93731 Alpha virt. eigenvalues -- 2.97040 3.14580 4.02862 4.18226 4.20416 Alpha virt. eigenvalues -- 4.27531 4.29377 4.41849 4.42203 4.56476 Alpha virt. eigenvalues -- 4.57010 4.72383 4.98116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941699 0.664725 0.367828 -0.047094 -0.029888 0.005205 2 C 0.664725 4.941704 -0.047095 0.367827 -0.030775 0.000968 3 H 0.367828 -0.047095 0.592198 -0.006757 0.003026 -0.000170 4 H -0.047094 0.367827 -0.006757 0.592198 -0.000116 0.000018 5 C -0.029888 -0.030775 0.003026 -0.000116 5.111698 0.360619 6 H 0.005205 0.000968 -0.000170 0.000018 0.360619 0.605966 7 H -0.004543 0.002200 0.000506 -0.000009 0.367222 -0.036782 8 C -0.030773 -0.029888 -0.000116 0.003026 0.351542 -0.032473 9 H 0.002201 -0.004543 -0.000009 0.000506 -0.030267 0.004278 10 H 0.000968 0.005205 0.000018 -0.000170 -0.032473 -0.008682 11 C 0.001167 0.001167 -0.000082 -0.000082 -0.000047 -0.000008 12 C -0.026680 -0.028431 0.002309 0.000063 -0.033792 -0.005206 13 C -0.028430 -0.026682 0.000063 0.002309 -0.016250 0.001435 14 H 0.001424 0.001423 0.000313 0.000313 -0.000087 -0.000003 15 H 0.000872 0.005960 0.000019 -0.000173 0.000491 -0.000442 16 H 0.000368 0.000368 -0.000003 -0.000003 0.000014 0.000000 17 C -0.045467 0.360504 0.005446 -0.042708 -0.043908 0.001133 18 H 0.006232 -0.036686 -0.000137 -0.005661 0.005288 -0.000157 19 C 0.360506 -0.045464 -0.042708 0.005446 0.327542 -0.036321 20 H -0.036686 0.006232 -0.005661 -0.000137 -0.036561 -0.001858 21 O -0.000935 0.005344 -0.000027 0.000133 0.000215 0.000001 22 O 0.005342 -0.000935 0.000132 -0.000027 0.002811 0.000069 23 H 0.005959 0.000872 -0.000173 0.000019 0.000158 0.006537 7 8 9 10 11 12 1 C -0.004543 -0.030773 0.002201 0.000968 0.001167 -0.026680 2 C 0.002200 -0.029888 -0.004543 0.005205 0.001167 -0.028431 3 H 0.000506 -0.000116 -0.000009 0.000018 -0.000082 0.002309 4 H -0.000009 0.003026 0.000506 -0.000170 -0.000082 0.000063 5 C 0.367222 0.351542 -0.030267 -0.032473 -0.000047 -0.033792 6 H -0.036782 -0.032473 0.004278 -0.008682 -0.000008 -0.005206 7 H 0.583388 -0.030267 -0.009862 0.004278 0.000002 0.003783 8 C -0.030267 5.111694 0.367223 0.360619 -0.000047 -0.016251 9 H -0.009862 0.367223 0.583388 -0.036783 0.000002 0.000220 10 H 0.004278 0.360619 -0.036783 0.605965 -0.000008 0.001435 11 C 0.000002 -0.000047 0.000002 -0.000008 4.639616 -0.059593 12 C 0.003783 -0.016251 0.000220 0.001435 -0.059593 4.892625 13 C 0.000220 -0.033792 0.003783 -0.005205 -0.059594 0.331139 14 H 0.000001 -0.000087 0.000001 -0.000003 0.358836 0.001230 15 H 0.000020 0.000159 -0.000230 0.006535 0.006308 -0.034797 16 H 0.000000 0.000014 0.000000 0.000000 0.364982 0.003255 17 C 0.001518 0.327547 -0.025572 -0.036318 0.000406 -0.048110 18 H -0.000133 -0.036561 -0.002562 -0.001858 -0.000365 0.005480 19 C -0.025571 -0.043911 0.001518 0.001134 0.000405 0.343210 20 H -0.002562 0.005288 -0.000133 -0.000157 -0.000365 -0.037271 21 O 0.000001 0.002811 -0.000061 0.000069 0.264797 -0.036364 22 O -0.000061 0.000215 0.000001 0.000001 0.264795 0.246291 23 H -0.000230 0.000491 0.000020 -0.000442 0.006309 0.365732 13 14 15 16 17 18 1 C -0.028430 0.001424 0.000872 0.000368 -0.045467 0.006232 2 C -0.026682 0.001423 0.005960 0.000368 0.360504 -0.036686 3 H 0.000063 0.000313 0.000019 -0.000003 0.005446 -0.000137 4 H 0.002309 0.000313 -0.000173 -0.000003 -0.042708 -0.005661 5 C -0.016250 -0.000087 0.000491 0.000014 -0.043908 0.005288 6 H 0.001435 -0.000003 -0.000442 0.000000 0.001133 -0.000157 7 H 0.000220 0.000001 0.000020 0.000000 0.001518 -0.000133 8 C -0.033792 -0.000087 0.000159 0.000014 0.327547 -0.036561 9 H 0.003783 0.000001 -0.000230 0.000000 -0.025572 -0.002562 10 H -0.005205 -0.000003 0.006535 0.000000 -0.036318 -0.001858 11 C -0.059594 0.358836 0.006308 0.364982 0.000406 -0.000365 12 C 0.331139 0.001230 -0.034797 0.003255 -0.048110 0.005480 13 C 4.892636 0.001232 0.365731 0.003254 0.343212 -0.037271 14 H 0.001232 0.673641 -0.000527 -0.069856 0.002651 0.000090 15 H 0.365731 -0.000527 0.627280 0.000260 -0.064674 -0.003933 16 H 0.003254 -0.069856 0.000260 0.627318 -0.000444 -0.000004 17 C 0.343212 0.002651 -0.064674 -0.000444 5.082383 0.369222 18 H -0.037271 0.000090 -0.003933 -0.000004 0.369222 0.606823 19 C -0.048112 0.002651 0.002839 -0.000444 0.008004 0.000148 20 H 0.005480 0.000090 -0.000193 -0.000004 0.000148 0.000001 21 O 0.246286 -0.049636 -0.041644 -0.034074 -0.049855 0.000431 22 O -0.036366 -0.049633 0.002297 -0.034075 0.000024 -0.000065 23 H -0.034796 -0.000527 -0.005571 0.000259 0.002838 -0.000193 19 20 21 22 23 1 C 0.360506 -0.036686 -0.000935 0.005342 0.005959 2 C -0.045464 0.006232 0.005344 -0.000935 0.000872 3 H -0.042708 -0.005661 -0.000027 0.000132 -0.000173 4 H 0.005446 -0.000137 0.000133 -0.000027 0.000019 5 C 0.327542 -0.036561 0.000215 0.002811 0.000158 6 H -0.036321 -0.001858 0.000001 0.000069 0.006537 7 H -0.025571 -0.002562 0.000001 -0.000061 -0.000230 8 C -0.043911 0.005288 0.002811 0.000215 0.000491 9 H 0.001518 -0.000133 -0.000061 0.000001 0.000020 10 H 0.001134 -0.000157 0.000069 0.000001 -0.000442 11 C 0.000405 -0.000365 0.264797 0.264795 0.006309 12 C 0.343210 -0.037271 -0.036364 0.246291 0.365732 13 C -0.048112 0.005480 0.246286 -0.036366 -0.034796 14 H 0.002651 0.000090 -0.049636 -0.049633 -0.000527 15 H 0.002839 -0.000193 -0.041644 0.002297 -0.005571 16 H -0.000444 -0.000004 -0.034074 -0.034075 0.000259 17 C 0.008004 0.000148 -0.049855 0.000024 0.002838 18 H 0.000148 0.000001 0.000431 -0.000065 -0.000193 19 C 5.082397 0.369222 0.000023 -0.049850 -0.064676 20 H 0.369222 0.606822 -0.000065 0.000432 -0.003932 21 O 0.000023 -0.000065 8.247652 -0.048675 0.002297 22 O -0.049850 0.000432 -0.048675 8.247645 -0.041646 23 H -0.064676 -0.003932 0.002297 -0.041646 0.627283 Mulliken charges: 1 1 C -0.114000 2 C -0.114001 3 H 0.131080 4 H 0.131080 5 C -0.276462 6 H 0.135872 7 H 0.146879 8 C -0.276464 9 H 0.146880 10 H 0.135872 11 C 0.211399 12 C 0.129723 13 C 0.129718 14 H 0.126459 15 H 0.133415 16 H 0.138815 17 C -0.147979 18 H 0.131871 19 C -0.147985 20 H 0.131870 21 O -0.508726 22 O -0.508724 23 H 0.133412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C 0.017079 5 C 0.006288 8 C 0.006287 11 C 0.476673 12 C 0.263134 13 C 0.263133 17 C -0.016109 19 C -0.016115 21 O -0.508726 22 O -0.508724 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6762 Y= 0.0000 Z= 0.0884 Tot= 1.6785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8821 YY= -66.7224 ZZ= -62.1815 XY= -0.0001 XZ= -1.9495 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9534 YY= -1.7937 ZZ= 2.7471 XY= -0.0001 XZ= -1.9495 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3681 YYY= 0.0004 ZZZ= -1.2843 XYY= 6.8169 XXY= 0.0003 XXZ= 3.2872 XZZ= -5.0438 YZZ= 0.0000 YYZ= 1.6159 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.6878 YYYY= -445.6030 ZZZZ= -349.6770 XXXY= -0.0007 XXXZ= -5.4216 YYYX= 0.0004 YYYZ= 0.0006 ZZZX= 2.3230 ZZZY= -0.0005 XXYY= -250.0511 XXZZ= -222.8182 YYZZ= -128.5704 XXYZ= -0.0005 YYXZ= 0.8288 ZZXY= -0.0003 N-N= 6.749059889469D+02 E-N=-2.515052541524D+03 KE= 4.960199998376D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C9H12O2|KS5214|25- Nov-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-1.5952966578,1.0691508738,0.010 539521|C,-1.5978710543,2.4078799309,0.0153401009|H,-1.6667046395,0.457 374139,0.9057703137|H,-1.6716138014,3.0129569176,0.914936604|C,-0.1771 398635,0.9705304972,-2.0295165589|H,-0.1081933909,0.5838259826,-3.0542 580409|H,0.6865228749,0.5784370045,-1.4841143764|C,-0.1800823473,2.526 525131,-2.0239064719|H,0.6820678789,2.9179450815,-1.4756352485|H,-0.11 25566811,2.9208689162,-3.0458275698|C,-4.5639381739,1.7372264572,-1.20 72474924|C,-2.650295556,0.9677239284,-2.2415860865|C,-2.6532513712,2.5 21470685,-2.2359932943|H,-4.4707471876,1.7334091395,-0.1114777397|H,-2 .5550352725,2.9362039394,-3.2468584994|H,-5.6222409,1.736255201,-1.495 1029459|C,-1.4893141021,3.0381878405,-1.3536701515|H,-1.510485233,4.13 12570749,-1.3157287868|C,-1.4843846,0.4491008558,-1.3629570864|H,-1.50 14065467,-0.6442855463,-1.3328593554|O,-3.9440850554,2.884201071,-1.75 33992432|O,-3.9397538852,0.5966107205,-1.7617423029|H,-2.5504510947,0. 5606546288,-3.2554072886||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5 857096|RMSD=6.221e-009|RMSF=1.876e-005|Dipole=0.6591583,0.0011097,0.03 99293|Quadrupole=-0.6861173,-1.3335169,2.0196342,0.006525,-1.4706074,- 0.0150824|PG=C01 [X(C9H12O2)]||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 9 minutes 12.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 14:34:31 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\endo-optfreq631gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5952966578,1.0691508738,0.010539521 C,0,-1.5978710543,2.4078799309,0.0153401009 H,0,-1.6667046395,0.457374139,0.9057703137 H,0,-1.6716138014,3.0129569176,0.914936604 C,0,-0.1771398635,0.9705304972,-2.0295165589 H,0,-0.1081933909,0.5838259826,-3.0542580409 H,0,0.6865228749,0.5784370045,-1.4841143764 C,0,-0.1800823473,2.526525131,-2.0239064719 H,0,0.6820678789,2.9179450815,-1.4756352485 H,0,-0.1125566811,2.9208689162,-3.0458275698 C,0,-4.5639381739,1.7372264572,-1.2072474924 C,0,-2.650295556,0.9677239284,-2.2415860865 C,0,-2.6532513712,2.521470685,-2.2359932943 H,0,-4.4707471876,1.7334091395,-0.1114777397 H,0,-2.5550352725,2.9362039394,-3.2468584994 H,0,-5.6222409,1.736255201,-1.4951029459 C,0,-1.4893141021,3.0381878405,-1.3536701515 H,0,-1.510485233,4.1312570749,-1.3157287868 C,0,-1.4843846,0.4491008558,-1.3629570864 H,0,-1.5014065467,-0.6442855463,-1.3328593554 O,0,-3.9440850554,2.884201071,-1.7533992432 O,0,-3.9397538852,0.5966107205,-1.7617423029 H,0,-2.5504510947,0.5606546288,-3.2554072886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0866 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.511 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.511 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.556 calculate D2E/DX2 analytically ! ! R9 R(5,19) 1.5573 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0974 calculate D2E/DX2 analytically ! ! R12 R(8,17) 1.5573 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0997 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0968 calculate D2E/DX2 analytically ! ! R15 R(11,21) 1.4135 calculate D2E/DX2 analytically ! ! R16 R(11,22) 1.4135 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.5493 calculate D2E/DX2 analytically ! ! R19 R(12,22) 1.425 calculate D2E/DX2 analytically ! ! R20 R(12,23) 1.097 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.097 calculate D2E/DX2 analytically ! ! R22 R(13,17) 1.5493 calculate D2E/DX2 analytically ! ! R23 R(13,21) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0939 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0939 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.0494 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 114.4401 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 121.5104 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 124.0501 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 114.4402 calculate D2E/DX2 analytically ! ! A6 A(4,2,17) 121.5097 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 106.8335 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.8455 calculate D2E/DX2 analytically ! ! A9 A(6,5,19) 109.5377 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.9808 calculate D2E/DX2 analytically ! ! A11 A(7,5,19) 109.2245 calculate D2E/DX2 analytically ! ! A12 A(8,5,19) 109.3722 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 110.9811 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 110.8457 calculate D2E/DX2 analytically ! ! A15 A(5,8,17) 109.3721 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.8331 calculate D2E/DX2 analytically ! ! A17 A(9,8,17) 109.2237 calculate D2E/DX2 analytically ! ! A18 A(10,8,17) 109.5384 calculate D2E/DX2 analytically ! ! A19 A(14,11,16) 110.0769 calculate D2E/DX2 analytically ! ! A20 A(14,11,21) 110.5265 calculate D2E/DX2 analytically ! ! A21 A(14,11,22) 110.5266 calculate D2E/DX2 analytically ! ! A22 A(16,11,21) 108.8113 calculate D2E/DX2 analytically ! ! A23 A(16,11,22) 108.8096 calculate D2E/DX2 analytically ! ! A24 A(21,11,22) 108.0326 calculate D2E/DX2 analytically ! ! A25 A(13,12,19) 109.52 calculate D2E/DX2 analytically ! ! A26 A(13,12,22) 104.9213 calculate D2E/DX2 analytically ! ! A27 A(13,12,23) 111.9969 calculate D2E/DX2 analytically ! ! A28 A(19,12,22) 113.7542 calculate D2E/DX2 analytically ! ! A29 A(19,12,23) 109.3533 calculate D2E/DX2 analytically ! ! A30 A(22,12,23) 107.2717 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 111.9969 calculate D2E/DX2 analytically ! ! A32 A(12,13,17) 109.5203 calculate D2E/DX2 analytically ! ! A33 A(12,13,21) 104.9207 calculate D2E/DX2 analytically ! ! A34 A(15,13,17) 109.3552 calculate D2E/DX2 analytically ! ! A35 A(15,13,21) 107.2727 calculate D2E/DX2 analytically ! ! A36 A(17,13,21) 113.7513 calculate D2E/DX2 analytically ! ! A37 A(2,17,8) 108.257 calculate D2E/DX2 analytically ! ! A38 A(2,17,13) 108.8371 calculate D2E/DX2 analytically ! ! A39 A(2,17,18) 112.5811 calculate D2E/DX2 analytically ! ! A40 A(8,17,13) 106.0766 calculate D2E/DX2 analytically ! ! A41 A(8,17,18) 111.0696 calculate D2E/DX2 analytically ! ! A42 A(13,17,18) 109.7838 calculate D2E/DX2 analytically ! ! A43 A(1,19,5) 108.2574 calculate D2E/DX2 analytically ! ! A44 A(1,19,12) 108.838 calculate D2E/DX2 analytically ! ! A45 A(1,19,20) 112.581 calculate D2E/DX2 analytically ! ! A46 A(5,19,12) 106.0748 calculate D2E/DX2 analytically ! ! A47 A(5,19,20) 111.07 calculate D2E/DX2 analytically ! ! A48 A(12,19,20) 109.784 calculate D2E/DX2 analytically ! ! A49 A(11,21,13) 108.7552 calculate D2E/DX2 analytically ! ! A50 A(11,22,12) 108.7546 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,17) -179.9527 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,4) 179.9509 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) -0.0021 calculate D2E/DX2 analytically ! ! D5 D(2,1,19,5) 57.7531 calculate D2E/DX2 analytically ! ! D6 D(2,1,19,12) -57.1207 calculate D2E/DX2 analytically ! ! D7 D(2,1,19,20) -179.0725 calculate D2E/DX2 analytically ! ! D8 D(3,1,19,5) -122.2949 calculate D2E/DX2 analytically ! ! D9 D(3,1,19,12) 122.8313 calculate D2E/DX2 analytically ! ! D10 D(3,1,19,20) 0.8795 calculate D2E/DX2 analytically ! ! D11 D(1,2,17,8) -57.7506 calculate D2E/DX2 analytically ! ! D12 D(1,2,17,13) 57.1246 calculate D2E/DX2 analytically ! ! D13 D(1,2,17,18) 179.0757 calculate D2E/DX2 analytically ! ! D14 D(4,2,17,8) 122.2951 calculate D2E/DX2 analytically ! ! D15 D(4,2,17,13) -122.8297 calculate D2E/DX2 analytically ! ! D16 D(4,2,17,18) -0.8786 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -118.5511 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) -0.0031 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,17) 120.8757 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -0.003 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 118.545 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,17) -120.5762 calculate D2E/DX2 analytically ! ! D23 D(19,5,8,9) 120.5709 calculate D2E/DX2 analytically ! ! D24 D(19,5,8,10) -120.8811 calculate D2E/DX2 analytically ! ! D25 D(19,5,8,17) -0.0023 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,1) -176.3716 calculate D2E/DX2 analytically ! ! D27 D(6,5,19,12) -59.6981 calculate D2E/DX2 analytically ! ! D28 D(6,5,19,20) 59.5441 calculate D2E/DX2 analytically ! ! D29 D(7,5,19,1) 66.9375 calculate D2E/DX2 analytically ! ! D30 D(7,5,19,12) -176.389 calculate D2E/DX2 analytically ! ! D31 D(7,5,19,20) -57.1468 calculate D2E/DX2 analytically ! ! D32 D(8,5,19,1) -54.7018 calculate D2E/DX2 analytically ! ! D33 D(8,5,19,12) 61.9717 calculate D2E/DX2 analytically ! ! D34 D(8,5,19,20) -178.786 calculate D2E/DX2 analytically ! ! D35 D(5,8,17,2) 54.7045 calculate D2E/DX2 analytically ! ! D36 D(5,8,17,13) -61.9687 calculate D2E/DX2 analytically ! ! D37 D(5,8,17,18) 178.7883 calculate D2E/DX2 analytically ! ! D38 D(9,8,17,2) -66.9347 calculate D2E/DX2 analytically ! ! D39 D(9,8,17,13) 176.3921 calculate D2E/DX2 analytically ! ! D40 D(9,8,17,18) 57.1491 calculate D2E/DX2 analytically ! ! D41 D(10,8,17,2) 176.3749 calculate D2E/DX2 analytically ! ! D42 D(10,8,17,13) 59.7016 calculate D2E/DX2 analytically ! ! D43 D(10,8,17,18) -59.5413 calculate D2E/DX2 analytically ! ! D44 D(14,11,21,13) 99.5452 calculate D2E/DX2 analytically ! ! D45 D(16,11,21,13) -139.472 calculate D2E/DX2 analytically ! ! D46 D(22,11,21,13) -21.4953 calculate D2E/DX2 analytically ! ! D47 D(14,11,22,12) -99.542 calculate D2E/DX2 analytically ! ! D48 D(16,11,22,12) 139.4762 calculate D2E/DX2 analytically ! ! D49 D(21,11,22,12) 21.4984 calculate D2E/DX2 analytically ! ! D50 D(19,12,13,15) 121.498 calculate D2E/DX2 analytically ! ! D51 D(19,12,13,17) 0.0009 calculate D2E/DX2 analytically ! ! D52 D(19,12,13,21) -122.4588 calculate D2E/DX2 analytically ! ! D53 D(22,12,13,15) -116.0387 calculate D2E/DX2 analytically ! ! D54 D(22,12,13,17) 122.4643 calculate D2E/DX2 analytically ! ! D55 D(22,12,13,21) 0.0045 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,15) 0.0037 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,17) -121.4934 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,21) 116.0469 calculate D2E/DX2 analytically ! ! D59 D(13,12,19,1) 54.2128 calculate D2E/DX2 analytically ! ! D60 D(13,12,19,5) -62.0696 calculate D2E/DX2 analytically ! ! D61 D(13,12,19,20) 177.8472 calculate D2E/DX2 analytically ! ! D62 D(22,12,19,1) -62.8199 calculate D2E/DX2 analytically ! ! D63 D(22,12,19,5) -179.1024 calculate D2E/DX2 analytically ! ! D64 D(22,12,19,20) 60.8144 calculate D2E/DX2 analytically ! ! D65 D(23,12,19,1) 177.2864 calculate D2E/DX2 analytically ! ! D66 D(23,12,19,5) 61.0039 calculate D2E/DX2 analytically ! ! D67 D(23,12,19,20) -59.0793 calculate D2E/DX2 analytically ! ! D68 D(13,12,22,11) -12.8786 calculate D2E/DX2 analytically ! ! D69 D(19,12,22,11) 106.7963 calculate D2E/DX2 analytically ! ! D70 D(23,12,22,11) -132.1394 calculate D2E/DX2 analytically ! ! D71 D(12,13,17,2) -54.2149 calculate D2E/DX2 analytically ! ! D72 D(12,13,17,8) 62.0676 calculate D2E/DX2 analytically ! ! D73 D(12,13,17,18) -177.8487 calculate D2E/DX2 analytically ! ! D74 D(15,13,17,2) -177.29 calculate D2E/DX2 analytically ! ! D75 D(15,13,17,8) -61.0075 calculate D2E/DX2 analytically ! ! D76 D(15,13,17,18) 59.0762 calculate D2E/DX2 analytically ! ! D77 D(21,13,17,2) 62.8155 calculate D2E/DX2 analytically ! ! D78 D(21,13,17,8) 179.098 calculate D2E/DX2 analytically ! ! D79 D(21,13,17,18) -60.8183 calculate D2E/DX2 analytically ! ! D80 D(12,13,21,11) 12.8712 calculate D2E/DX2 analytically ! ! D81 D(15,13,21,11) 132.1322 calculate D2E/DX2 analytically ! ! D82 D(17,13,21,11) -106.8021 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595297 1.069151 0.010540 2 6 0 -1.597871 2.407880 0.015340 3 1 0 -1.666705 0.457374 0.905770 4 1 0 -1.671614 3.012957 0.914937 5 6 0 -0.177140 0.970530 -2.029517 6 1 0 -0.108193 0.583826 -3.054258 7 1 0 0.686523 0.578437 -1.484114 8 6 0 -0.180082 2.526525 -2.023906 9 1 0 0.682068 2.917945 -1.475635 10 1 0 -0.112557 2.920869 -3.045828 11 6 0 -4.563938 1.737226 -1.207247 12 6 0 -2.650296 0.967724 -2.241586 13 6 0 -2.653251 2.521471 -2.235993 14 1 0 -4.470747 1.733409 -0.111478 15 1 0 -2.555035 2.936204 -3.246858 16 1 0 -5.622241 1.736255 -1.495103 17 6 0 -1.489314 3.038188 -1.353670 18 1 0 -1.510485 4.131257 -1.315729 19 6 0 -1.484385 0.449101 -1.362957 20 1 0 -1.501407 -0.644286 -1.332859 21 8 0 -3.944085 2.884201 -1.753399 22 8 0 -3.939754 0.596611 -1.761742 23 1 0 -2.550451 0.560655 -3.255407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338740 0.000000 3 H 1.086650 2.145245 0.000000 4 H 2.145260 1.086660 2.555604 0.000000 5 C 2.486508 2.875046 3.331372 3.882623 0.000000 6 H 3.440930 3.868946 4.257555 4.909121 1.097447 7 H 2.771550 3.288416 3.356171 4.152486 1.094127 8 C 2.875020 2.486509 3.882581 3.331378 1.556008 9 H 3.288335 2.771515 4.152377 3.356140 2.199419 10 H 3.868948 3.440939 4.909105 4.257557 2.200200 11 C 3.277524 3.277507 3.807470 3.807452 4.528570 12 C 2.489052 2.876693 3.336729 3.886442 2.482233 13 C 2.876701 2.489022 3.886444 3.336695 2.929023 14 H 2.953700 2.953711 3.244336 3.244367 4.764024 15 H 3.875258 3.440527 4.917119 4.255216 3.316652 16 H 4.350663 4.350640 4.800625 4.800595 5.524587 17 C 2.397792 1.511047 3.434696 2.276059 2.540428 18 H 3.338065 2.179314 4.296147 2.500485 3.503926 19 C 1.511045 2.397790 2.276056 3.434707 1.557267 20 H 2.179312 3.338063 2.500488 4.296159 2.201510 21 O 3.452925 2.976582 4.259945 3.507238 4.234177 22 O 2.976702 3.452989 3.507387 4.260023 3.790618 23 H 3.440537 3.875234 4.255241 4.917104 2.702483 6 7 8 9 10 6 H 0.000000 7 H 1.759816 0.000000 8 C 2.200198 2.199415 0.000000 9 H 2.926547 2.339528 1.094127 0.000000 10 H 2.337062 2.926510 1.097447 1.759813 0.000000 11 C 4.959379 5.383938 4.528589 5.383931 4.959454 12 C 2.696312 3.443786 2.929027 3.936329 3.301772 13 C 3.301718 3.936343 2.482251 3.443790 2.696383 14 H 5.386406 5.460360 4.764055 5.460362 5.386492 15 H 3.399678 4.378816 2.702564 3.690041 2.450786 16 H 5.844979 6.414138 5.524604 6.414131 5.845056 17 C 3.289891 3.286587 1.557274 2.178126 2.184633 18 H 4.192037 4.180637 2.201511 2.510973 2.532289 19 C 2.184617 2.178129 2.540423 3.286549 3.289924 20 H 2.532294 2.510969 3.503924 4.180602 4.192075 21 O 4.658114 5.179922 3.790623 4.634607 4.043801 22 O 4.043713 4.634635 4.234198 5.179931 4.658164 23 H 2.450637 3.689959 3.316608 4.378765 3.399686 11 12 13 14 15 11 C 0.000000 12 C 2.307383 0.000000 13 C 2.307397 1.553760 0.000000 14 H 1.099732 2.904768 2.904806 0.000000 15 H 3.103748 2.212365 1.097041 3.866171 0.000000 16 H 1.096753 3.159167 3.159174 1.800101 3.730452 17 C 3.341744 2.534382 1.549271 3.483451 2.174931 18 H 3.881588 3.487739 2.178122 3.995378 2.499700 19 C 3.341731 1.549292 2.534395 3.483391 3.298645 20 H 3.881556 2.178143 3.487751 3.995271 4.194452 21 O 1.413524 2.363282 1.425034 2.073066 2.040241 22 O 1.413533 1.425019 2.363279 2.073074 3.097856 23 H 3.103774 1.097045 2.212368 3.866159 2.375569 16 17 18 19 20 16 H 0.000000 17 C 4.335449 0.000000 18 H 4.761800 1.093932 0.000000 19 C 4.335445 2.589108 3.682552 0.000000 20 H 4.761783 3.682552 4.775582 1.093933 0.000000 21 O 2.049562 2.491866 2.769316 3.483143 4.312047 22 O 2.049548 3.483171 4.312076 2.491912 2.769350 23 H 3.730496 3.298604 4.194411 2.174928 2.499713 21 22 23 21 O 0.000000 22 O 2.287610 0.000000 23 H 3.097921 2.040218 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632298 -0.669278 1.479961 2 6 0 0.632277 0.669462 1.479874 3 1 0 0.566719 -1.277645 2.377957 4 1 0 0.566683 1.277959 2.377793 5 6 0 2.034328 -0.778051 -0.570699 6 1 0 2.094560 -1.168625 -1.594522 7 1 0 2.901476 -1.169797 -0.030604 8 6 0 2.034352 0.777956 -0.570770 9 1 0 2.901483 1.169730 -0.030667 10 1 0 2.094654 1.168437 -1.594625 11 6 0 -2.344482 0.000008 0.282882 12 6 0 -0.440406 -0.776915 -0.763496 13 6 0 -0.440399 0.776845 -0.763576 14 1 0 -2.242763 0.000013 1.377899 15 1 0 -0.349284 1.187697 -1.776689 16 1 0 -3.404996 0.000004 0.003280 17 6 0 0.731347 1.294559 0.107758 18 1 0 0.712526 2.387798 0.141856 19 6 0 0.731339 -1.294549 0.107924 20 1 0 0.712498 -2.387784 0.142162 21 8 0 -1.726749 1.143796 -0.272280 22 8 0 -1.726782 -1.143813 -0.272271 23 1 0 -0.349230 -1.187873 -1.776565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406717 1.1622880 1.0592457 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9059889469 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\endo-optfreq631gd.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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709617 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.34D-13 8.14D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.82D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59423 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49918 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46345 -0.43816 -0.42540 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34872 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30906 -0.30232 -0.26195 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13943 0.14529 0.14550 0.16193 0.16358 Alpha virt. eigenvalues -- 0.16519 0.18414 0.18544 0.19513 0.20678 Alpha virt. eigenvalues -- 0.21162 0.22473 0.22839 0.23842 0.23983 Alpha virt. eigenvalues -- 0.25683 0.28435 0.31688 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41457 0.48269 0.50702 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59633 Alpha virt. eigenvalues -- 0.60764 0.61679 0.63709 0.63900 0.65525 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80297 0.81774 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85426 0.85603 0.85728 0.87662 Alpha virt. eigenvalues -- 0.88863 0.88950 0.89936 0.91901 0.93156 Alpha virt. eigenvalues -- 0.94841 0.96236 0.96409 0.97723 1.00863 Alpha virt. eigenvalues -- 1.07009 1.10731 1.10839 1.14719 1.17859 Alpha virt. eigenvalues -- 1.19559 1.21595 1.27201 1.28479 1.30087 Alpha virt. eigenvalues -- 1.38529 1.39304 1.47958 1.49598 1.50324 Alpha virt. eigenvalues -- 1.56647 1.61880 1.63617 1.68133 1.70707 Alpha virt. eigenvalues -- 1.70790 1.71251 1.74658 1.74989 1.76174 Alpha virt. eigenvalues -- 1.79893 1.83462 1.85150 1.86532 1.87800 Alpha virt. eigenvalues -- 1.92827 1.95743 1.95930 1.99932 2.01309 Alpha virt. eigenvalues -- 2.02660 2.04322 2.04577 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11794 2.13722 2.21860 2.22233 2.24537 Alpha virt. eigenvalues -- 2.25088 2.28207 2.28515 2.31065 2.36415 Alpha virt. eigenvalues -- 2.41736 2.42059 2.44678 2.45431 2.48376 Alpha virt. eigenvalues -- 2.49436 2.54686 2.58988 2.63035 2.66729 Alpha virt. eigenvalues -- 2.67460 2.69676 2.69987 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81964 2.84354 2.87858 2.88831 2.93731 Alpha virt. eigenvalues -- 2.97040 3.14580 4.02862 4.18226 4.20416 Alpha virt. eigenvalues -- 4.27531 4.29377 4.41849 4.42203 4.56476 Alpha virt. eigenvalues -- 4.57010 4.72383 4.98116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941701 0.664725 0.367828 -0.047094 -0.029888 0.005205 2 C 0.664725 4.941703 -0.047095 0.367827 -0.030775 0.000968 3 H 0.367828 -0.047095 0.592198 -0.006757 0.003026 -0.000170 4 H -0.047094 0.367827 -0.006757 0.592198 -0.000116 0.000018 5 C -0.029888 -0.030775 0.003026 -0.000116 5.111697 0.360619 6 H 0.005205 0.000968 -0.000170 0.000018 0.360619 0.605966 7 H -0.004543 0.002200 0.000506 -0.000009 0.367222 -0.036782 8 C -0.030773 -0.029888 -0.000116 0.003026 0.351542 -0.032473 9 H 0.002201 -0.004543 -0.000009 0.000506 -0.030267 0.004278 10 H 0.000968 0.005205 0.000018 -0.000170 -0.032473 -0.008682 11 C 0.001167 0.001167 -0.000082 -0.000082 -0.000047 -0.000008 12 C -0.026680 -0.028431 0.002309 0.000063 -0.033792 -0.005206 13 C -0.028430 -0.026682 0.000063 0.002309 -0.016250 0.001435 14 H 0.001424 0.001423 0.000313 0.000313 -0.000087 -0.000003 15 H 0.000872 0.005960 0.000019 -0.000173 0.000491 -0.000442 16 H 0.000368 0.000368 -0.000003 -0.000003 0.000014 0.000000 17 C -0.045467 0.360504 0.005446 -0.042708 -0.043908 0.001133 18 H 0.006232 -0.036686 -0.000137 -0.005661 0.005288 -0.000157 19 C 0.360506 -0.045464 -0.042708 0.005446 0.327542 -0.036321 20 H -0.036686 0.006232 -0.005661 -0.000137 -0.036561 -0.001858 21 O -0.000935 0.005344 -0.000027 0.000133 0.000215 0.000001 22 O 0.005342 -0.000935 0.000132 -0.000027 0.002811 0.000069 23 H 0.005959 0.000872 -0.000173 0.000019 0.000158 0.006537 7 8 9 10 11 12 1 C -0.004543 -0.030773 0.002201 0.000968 0.001167 -0.026680 2 C 0.002200 -0.029888 -0.004543 0.005205 0.001167 -0.028431 3 H 0.000506 -0.000116 -0.000009 0.000018 -0.000082 0.002309 4 H -0.000009 0.003026 0.000506 -0.000170 -0.000082 0.000063 5 C 0.367222 0.351542 -0.030267 -0.032473 -0.000047 -0.033792 6 H -0.036782 -0.032473 0.004278 -0.008682 -0.000008 -0.005206 7 H 0.583388 -0.030267 -0.009862 0.004278 0.000002 0.003783 8 C -0.030267 5.111694 0.367223 0.360619 -0.000047 -0.016251 9 H -0.009862 0.367223 0.583388 -0.036783 0.000002 0.000220 10 H 0.004278 0.360619 -0.036783 0.605965 -0.000008 0.001435 11 C 0.000002 -0.000047 0.000002 -0.000008 4.639616 -0.059593 12 C 0.003783 -0.016251 0.000220 0.001435 -0.059593 4.892625 13 C 0.000220 -0.033792 0.003783 -0.005205 -0.059594 0.331139 14 H 0.000001 -0.000087 0.000001 -0.000003 0.358836 0.001230 15 H 0.000020 0.000159 -0.000230 0.006535 0.006308 -0.034797 16 H 0.000000 0.000014 0.000000 0.000000 0.364982 0.003255 17 C 0.001518 0.327547 -0.025572 -0.036318 0.000406 -0.048110 18 H -0.000133 -0.036561 -0.002562 -0.001858 -0.000365 0.005480 19 C -0.025571 -0.043911 0.001518 0.001134 0.000405 0.343210 20 H -0.002562 0.005288 -0.000133 -0.000157 -0.000365 -0.037271 21 O 0.000001 0.002811 -0.000061 0.000069 0.264797 -0.036364 22 O -0.000061 0.000215 0.000001 0.000001 0.264795 0.246291 23 H -0.000230 0.000491 0.000020 -0.000442 0.006309 0.365732 13 14 15 16 17 18 1 C -0.028430 0.001424 0.000872 0.000368 -0.045467 0.006232 2 C -0.026682 0.001423 0.005960 0.000368 0.360504 -0.036686 3 H 0.000063 0.000313 0.000019 -0.000003 0.005446 -0.000137 4 H 0.002309 0.000313 -0.000173 -0.000003 -0.042708 -0.005661 5 C -0.016250 -0.000087 0.000491 0.000014 -0.043908 0.005288 6 H 0.001435 -0.000003 -0.000442 0.000000 0.001133 -0.000157 7 H 0.000220 0.000001 0.000020 0.000000 0.001518 -0.000133 8 C -0.033792 -0.000087 0.000159 0.000014 0.327547 -0.036561 9 H 0.003783 0.000001 -0.000230 0.000000 -0.025572 -0.002562 10 H -0.005205 -0.000003 0.006535 0.000000 -0.036318 -0.001858 11 C -0.059594 0.358836 0.006308 0.364982 0.000406 -0.000365 12 C 0.331139 0.001230 -0.034797 0.003255 -0.048110 0.005480 13 C 4.892636 0.001232 0.365731 0.003254 0.343212 -0.037271 14 H 0.001232 0.673641 -0.000527 -0.069856 0.002651 0.000090 15 H 0.365731 -0.000527 0.627280 0.000260 -0.064674 -0.003933 16 H 0.003254 -0.069856 0.000260 0.627318 -0.000444 -0.000004 17 C 0.343212 0.002651 -0.064674 -0.000444 5.082382 0.369222 18 H -0.037271 0.000090 -0.003933 -0.000004 0.369222 0.606823 19 C -0.048112 0.002651 0.002839 -0.000444 0.008004 0.000148 20 H 0.005480 0.000090 -0.000193 -0.000004 0.000148 0.000001 21 O 0.246286 -0.049636 -0.041644 -0.034074 -0.049855 0.000431 22 O -0.036366 -0.049632 0.002297 -0.034075 0.000024 -0.000065 23 H -0.034796 -0.000527 -0.005571 0.000259 0.002838 -0.000193 19 20 21 22 23 1 C 0.360506 -0.036686 -0.000935 0.005342 0.005959 2 C -0.045464 0.006232 0.005344 -0.000935 0.000872 3 H -0.042708 -0.005661 -0.000027 0.000132 -0.000173 4 H 0.005446 -0.000137 0.000133 -0.000027 0.000019 5 C 0.327542 -0.036561 0.000215 0.002811 0.000158 6 H -0.036321 -0.001858 0.000001 0.000069 0.006537 7 H -0.025571 -0.002562 0.000001 -0.000061 -0.000230 8 C -0.043911 0.005288 0.002811 0.000215 0.000491 9 H 0.001518 -0.000133 -0.000061 0.000001 0.000020 10 H 0.001134 -0.000157 0.000069 0.000001 -0.000442 11 C 0.000405 -0.000365 0.264797 0.264795 0.006309 12 C 0.343210 -0.037271 -0.036364 0.246291 0.365732 13 C -0.048112 0.005480 0.246286 -0.036366 -0.034796 14 H 0.002651 0.000090 -0.049636 -0.049632 -0.000527 15 H 0.002839 -0.000193 -0.041644 0.002297 -0.005571 16 H -0.000444 -0.000004 -0.034074 -0.034075 0.000259 17 C 0.008004 0.000148 -0.049855 0.000024 0.002838 18 H 0.000148 0.000001 0.000431 -0.000065 -0.000193 19 C 5.082397 0.369222 0.000023 -0.049850 -0.064676 20 H 0.369222 0.606822 -0.000065 0.000432 -0.003932 21 O 0.000023 -0.000065 8.247652 -0.048675 0.002297 22 O -0.049850 0.000432 -0.048675 8.247646 -0.041646 23 H -0.064676 -0.003932 0.002297 -0.041646 0.627283 Mulliken charges: 1 1 C -0.114002 2 C -0.114000 3 H 0.131080 4 H 0.131080 5 C -0.276462 6 H 0.135872 7 H 0.146879 8 C -0.276464 9 H 0.146880 10 H 0.135872 11 C 0.211399 12 C 0.129723 13 C 0.129718 14 H 0.126459 15 H 0.133415 16 H 0.138815 17 C -0.147979 18 H 0.131871 19 C -0.147985 20 H 0.131870 21 O -0.508726 22 O -0.508724 23 H 0.133412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017078 2 C 0.017080 5 C 0.006288 8 C 0.006287 11 C 0.476673 12 C 0.263134 13 C 0.263133 17 C -0.016109 19 C -0.016115 21 O -0.508726 22 O -0.508724 APT charges: 1 1 C -0.035106 2 C -0.035096 3 H 0.011834 4 H 0.011831 5 C 0.091030 6 H -0.042334 7 H -0.040323 8 C 0.091030 9 H -0.040323 10 H -0.042335 11 C 0.839415 12 C 0.434894 13 C 0.434877 14 H -0.093057 15 H -0.070837 16 H -0.079954 17 C 0.049082 18 H -0.043176 19 C 0.049069 20 H -0.043176 21 O -0.688257 22 O -0.688253 23 H -0.070836 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023272 2 C -0.023265 5 C 0.008373 8 C 0.008372 11 C 0.666404 12 C 0.364058 13 C 0.364040 17 C 0.005906 19 C 0.005893 21 O -0.688257 22 O -0.688253 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6762 Y= 0.0000 Z= 0.0884 Tot= 1.6785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8821 YY= -66.7224 ZZ= -62.1815 XY= -0.0001 XZ= -1.9495 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9534 YY= -1.7937 ZZ= 2.7471 XY= -0.0001 XZ= -1.9495 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3681 YYY= 0.0004 ZZZ= -1.2843 XYY= 6.8169 XXY= 0.0003 XXZ= 3.2872 XZZ= -5.0438 YZZ= 0.0000 YYZ= 1.6159 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.6878 YYYY= -445.6030 ZZZZ= -349.6770 XXXY= -0.0007 XXXZ= -5.4216 YYYX= 0.0004 YYYZ= 0.0006 ZZZX= 2.3230 ZZZY= -0.0005 XXYY= -250.0511 XXZZ= -222.8182 YYZZ= -128.5704 XXYZ= -0.0005 YYXZ= 0.8288 ZZXY= -0.0003 N-N= 6.749059889469D+02 E-N=-2.515052545681D+03 KE= 4.960200015816D+02 Exact polarizability: 91.661 0.000 87.262 -4.524 0.000 85.070 Approx polarizability: 121.206 -0.001 141.885 -5.895 -0.001 125.785 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 --- -6.0413 0.0007 0.0007 0.0008 8.8173 9.6486 Low frequencies --- 81.9927 180.0469 221.6638 Diagonal vibrational polarizability: 11.8323770 3.6666463 7.4512956 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 -- 81.9926 180.0423 221.6633 Red. masses -- 4.7988 2.3100 1.8453 Frc consts -- 0.0190 0.0441 0.0534 IR Inten -- 0.0568 6.1359 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 2 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 3 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 4 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 5 6 0.00 0.07 -0.11 0.01 0.00 0.05 0.08 0.00 0.13 6 1 -0.10 0.22 -0.17 0.06 0.00 0.05 0.38 -0.17 0.22 7 1 0.05 0.00 -0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 8 6 0.00 0.07 0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 9 1 -0.05 0.00 0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 10 1 0.10 0.22 0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 11 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 12 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 13 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 14 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 15 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 0.03 0.06 0.03 16 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 17 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 18 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 19 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 20 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 21 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 22 8 0.04 0.03 0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 23 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 4 5 6 A A A Frequencies -- 223.1230 340.8161 349.4085 Red. masses -- 4.2776 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9304 0.1469 1.0233 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 2 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 3 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 4 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 5 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 6 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 7 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 8 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 9 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 10 1 -0.21 0.00 -0.04 -0.16 0.12 -0.06 0.34 0.00 0.15 11 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 12 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 13 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 14 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 15 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 16 1 -0.04 0.00 0.19 0.00 0.32 0.00 -0.08 0.00 0.02 17 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 18 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 19 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 20 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 21 8 -0.10 -0.02 -0.19 0.21 0.04 0.10 -0.07 0.00 0.01 22 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 23 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 7 8 9 A A A Frequencies -- 408.3573 482.8212 568.3875 Red. masses -- 4.3969 3.6532 4.1835 Frc consts -- 0.4320 0.5018 0.7963 IR Inten -- 0.3755 1.2734 1.0326 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 2 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 3 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 4 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 5 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 6 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 7 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 8 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 9 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 10 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 11 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 12 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 13 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 14 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 15 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 16 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 17 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 18 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 19 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 20 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 21 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 22 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 23 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 10 11 12 A A A Frequencies -- 641.3481 652.8377 733.9359 Red. masses -- 5.7700 4.1349 1.7534 Frc consts -- 1.3983 1.0383 0.5565 IR Inten -- 1.0200 0.0465 38.7611 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 2 6 0.04 0.01 -0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 3 1 -0.23 0.22 -0.10 -0.37 0.09 -0.10 0.66 0.03 0.05 4 1 -0.23 -0.22 -0.10 0.38 0.09 0.10 0.66 -0.03 0.05 5 6 -0.12 -0.04 0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 6 1 0.04 0.03 0.05 0.12 0.02 -0.12 -0.03 0.01 -0.05 7 1 -0.09 0.09 0.11 0.28 0.01 -0.19 0.09 -0.06 -0.11 8 6 -0.12 0.04 0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 9 1 -0.09 -0.09 0.11 -0.28 0.01 0.19 0.09 0.06 -0.11 10 1 0.04 -0.03 0.05 -0.12 0.02 0.12 -0.03 -0.01 -0.05 11 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.03 0.00 0.03 12 6 0.08 -0.05 0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 13 6 0.08 0.05 0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 14 1 0.02 0.00 -0.01 0.00 0.04 0.00 -0.06 0.00 0.03 15 1 0.07 -0.17 0.10 0.00 -0.05 0.08 0.02 -0.05 0.03 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 17 6 0.02 0.30 0.00 -0.15 -0.07 0.03 -0.01 0.03 0.01 18 1 0.06 0.30 0.04 -0.13 -0.06 -0.16 -0.01 0.03 0.01 19 6 0.02 -0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 20 1 0.06 -0.30 0.04 0.13 -0.06 0.16 -0.01 -0.03 0.01 21 8 -0.01 -0.01 -0.03 -0.04 0.07 0.03 0.00 -0.06 -0.01 22 8 -0.01 0.01 -0.03 0.04 0.07 -0.03 0.00 0.06 -0.01 23 1 0.07 0.17 0.10 0.00 -0.05 -0.08 0.02 0.05 0.03 13 14 15 A A A Frequencies -- 744.3427 791.6992 812.5558 Red. masses -- 7.1144 2.1569 4.8431 Frc consts -- 2.3224 0.7965 1.8840 IR Inten -- 3.8728 4.4211 6.3648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 2 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 3 1 0.36 0.03 0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 4 1 0.36 -0.03 0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 5 6 0.06 0.00 -0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 6 1 0.01 0.01 -0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 7 1 0.08 -0.02 -0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 8 6 0.06 0.00 -0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 9 1 0.08 0.02 -0.07 -0.19 -0.20 0.32 -0.29 0.04 0.18 10 1 0.01 -0.01 -0.03 0.31 0.24 0.05 -0.06 0.03 0.09 11 6 0.15 0.00 -0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 12 6 -0.08 -0.14 0.03 0.02 0.08 0.15 -0.03 0.20 0.09 13 6 -0.08 0.14 0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 14 1 0.40 0.00 -0.18 0.09 0.00 -0.04 0.00 0.03 0.00 15 1 0.00 0.01 -0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 16 1 0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 17 6 0.02 0.05 0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 18 1 0.13 0.05 0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 19 6 0.02 -0.05 0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 20 1 0.13 -0.05 0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 21 8 -0.05 0.40 0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 22 8 -0.05 -0.40 0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 23 1 0.00 -0.01 -0.02 0.11 0.23 0.09 -0.06 0.23 0.09 16 17 18 A A A Frequencies -- 834.6945 859.3981 865.8068 Red. masses -- 2.1924 2.7231 2.1316 Frc consts -- 0.9000 1.1849 0.9415 IR Inten -- 0.1420 4.1475 9.2045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.10 -0.02 -0.04 -0.13 -0.04 0.00 0.00 2 6 0.00 0.01 0.10 0.02 -0.04 0.13 -0.04 0.00 0.00 3 1 -0.04 0.02 0.12 -0.12 -0.30 -0.32 0.19 -0.03 -0.01 4 1 -0.04 -0.02 0.12 0.12 -0.30 0.32 0.19 0.03 -0.01 5 6 0.02 -0.09 -0.11 -0.03 -0.05 0.01 -0.10 0.13 0.00 6 1 0.37 -0.35 0.02 -0.08 -0.14 0.05 0.08 -0.06 0.09 7 1 -0.04 0.24 0.23 -0.09 -0.12 0.06 -0.11 0.34 0.17 8 6 0.02 0.09 -0.11 0.03 -0.05 -0.01 -0.10 -0.13 0.00 9 1 -0.04 -0.24 0.23 0.09 -0.12 -0.06 -0.11 -0.34 0.17 10 1 0.37 0.35 0.02 0.08 -0.14 -0.05 0.08 0.06 0.09 11 6 0.00 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 0.02 12 6 0.00 -0.06 -0.07 0.06 -0.01 0.16 0.02 -0.08 -0.03 13 6 0.00 0.06 -0.07 -0.06 -0.01 -0.16 0.02 0.08 -0.03 14 1 -0.05 0.00 0.01 0.00 0.01 0.00 -0.06 0.00 0.02 15 1 -0.05 0.13 -0.05 -0.15 -0.23 -0.26 -0.03 0.17 0.00 16 1 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 17 6 -0.03 0.12 0.02 -0.06 0.15 0.01 0.11 -0.03 0.00 18 1 -0.08 0.12 0.11 -0.06 0.15 0.00 0.45 -0.03 0.01 19 6 -0.03 -0.12 0.02 0.06 0.15 -0.01 0.11 0.03 0.00 20 1 -0.08 -0.12 0.11 0.06 0.15 0.00 0.45 0.03 0.01 21 8 0.00 -0.03 0.01 0.02 0.01 0.02 -0.02 -0.02 0.00 22 8 0.00 0.03 0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 23 1 -0.05 -0.13 -0.05 0.15 -0.23 0.26 -0.02 -0.17 0.00 19 20 21 A A A Frequencies -- 916.2151 959.7698 971.3859 Red. masses -- 2.3685 2.3706 1.3479 Frc consts -- 1.1714 1.2866 0.7493 IR Inten -- 12.2448 0.0116 0.7745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 2 6 0.01 -0.02 0.01 -0.01 0.04 0.15 0.11 0.00 0.03 3 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 0.68 -0.04 0.00 4 1 -0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 5 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 0.02 0.00 0.00 6 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 7 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 8 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 9 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 10 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 11 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 12 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 0.01 13 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 14 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 15 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 16 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 17 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 18 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 19 6 0.10 0.06 0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 20 1 0.26 0.06 0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 21 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 22 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 23 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 22 23 24 A A A Frequencies -- 997.5425 999.5775 1003.2173 Red. masses -- 3.1309 4.9533 2.1886 Frc consts -- 1.8356 2.9159 1.2978 IR Inten -- 52.1176 10.0276 3.6256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 -0.06 -0.01 0.13 2 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 0.06 -0.01 -0.13 3 1 0.08 0.05 0.11 -0.07 0.04 0.00 0.10 0.17 0.26 4 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 -0.10 0.17 -0.26 5 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 -0.04 -0.05 -0.05 6 1 0.25 0.02 -0.08 0.07 0.16 -0.05 0.12 -0.14 -0.01 7 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 -0.22 -0.14 0.17 8 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 0.04 -0.05 0.05 9 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 0.22 -0.14 -0.17 10 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 -0.12 -0.14 0.01 11 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 -0.07 0.00 12 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 -0.02 -0.02 -0.01 13 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 0.02 -0.02 0.01 14 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 -0.03 0.00 15 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 0.13 -0.05 0.01 16 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 -0.11 0.00 17 6 0.05 0.05 0.02 -0.07 -0.01 0.02 -0.09 0.08 0.08 18 1 0.17 0.05 0.12 0.17 0.00 0.14 -0.32 0.07 0.27 19 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 0.09 0.08 -0.08 20 1 -0.17 0.05 -0.12 0.17 0.00 0.14 0.32 0.07 -0.27 21 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 0.02 0.04 -0.01 22 8 0.05 -0.11 -0.04 0.05 0.15 0.01 -0.02 0.04 0.01 23 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 -0.13 -0.05 -0.01 25 26 27 A A A Frequencies -- 1035.0164 1050.6401 1055.8792 Red. masses -- 3.8614 2.7450 2.4384 Frc consts -- 2.4372 1.7853 1.6017 IR Inten -- 0.7059 7.0072 9.1376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.08 0.03 0.00 0.01 0.01 0.01 -0.05 2 6 0.03 0.09 0.08 0.03 0.00 0.01 0.01 -0.01 -0.05 3 1 0.04 0.18 -0.01 -0.13 -0.02 -0.02 -0.04 0.26 0.10 4 1 -0.04 0.18 0.01 -0.13 0.02 -0.02 -0.04 -0.26 0.10 5 6 -0.14 0.03 0.01 0.06 0.13 -0.04 0.04 0.15 -0.03 6 1 0.05 -0.02 0.04 0.17 0.37 -0.12 0.06 0.04 0.02 7 1 -0.25 -0.01 0.15 -0.06 -0.07 -0.01 0.21 0.45 -0.08 8 6 0.14 0.03 -0.01 0.06 -0.13 -0.04 0.04 -0.15 -0.03 9 1 0.25 -0.01 -0.15 -0.06 0.07 -0.01 0.21 -0.45 -0.08 10 1 -0.05 -0.02 -0.04 0.17 -0.37 -0.12 0.06 -0.04 0.02 11 6 0.00 0.02 0.00 -0.05 0.00 0.06 -0.01 0.00 0.00 12 6 0.10 0.11 0.10 0.13 -0.10 0.02 -0.06 0.11 -0.05 13 6 -0.10 0.11 -0.10 0.13 0.10 0.02 -0.06 -0.11 -0.05 14 1 0.00 0.08 0.00 -0.13 0.00 0.07 0.05 0.00 -0.01 15 1 -0.11 0.27 -0.04 0.20 0.36 0.13 0.01 -0.22 -0.09 16 1 0.00 0.20 0.00 -0.04 0.00 0.00 -0.02 0.00 0.05 17 6 -0.10 -0.21 0.05 -0.16 0.00 -0.02 -0.03 0.05 0.12 18 1 -0.26 -0.22 0.16 -0.14 0.00 -0.06 -0.15 0.04 0.12 19 6 0.10 -0.21 -0.05 -0.16 0.00 -0.02 -0.03 -0.04 0.12 20 1 0.26 -0.22 -0.15 -0.14 0.00 -0.06 -0.15 -0.04 0.12 21 8 0.04 -0.04 -0.01 -0.02 0.02 0.00 0.02 0.02 0.00 22 8 -0.04 -0.04 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 23 1 0.11 0.27 0.04 0.20 -0.36 0.13 0.01 0.22 -0.09 28 29 30 A A A Frequencies -- 1108.5951 1114.8437 1140.3911 Red. masses -- 6.9809 1.7381 2.7955 Frc consts -- 5.0548 1.2728 2.1420 IR Inten -- 18.0157 0.1910 165.9437 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.01 0.03 0.01 0.01 0.00 0.00 2 6 -0.03 0.00 -0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 3 1 -0.02 -0.07 -0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 4 1 0.02 -0.07 0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 5 6 -0.01 0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 6 1 0.01 0.05 -0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 7 1 -0.05 -0.04 0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 8 6 0.01 0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 9 1 0.05 -0.04 -0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 10 1 -0.01 0.05 0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 11 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 12 6 0.37 -0.03 -0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 13 6 -0.37 -0.03 0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 14 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 15 1 -0.23 -0.23 0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 16 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 17 6 0.06 0.02 -0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 18 1 0.25 0.02 0.03 0.17 -0.02 0.44 0.23 0.00 0.19 19 6 -0.06 0.02 0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 20 1 -0.25 0.02 -0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 21 8 0.18 0.08 -0.11 0.00 0.00 0.02 0.11 0.05 -0.11 22 8 -0.18 0.08 0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 23 1 0.23 -0.23 -0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 31 32 33 A A A Frequencies -- 1152.8540 1175.9755 1195.8356 Red. masses -- 1.0373 1.3440 1.7380 Frc consts -- 0.8123 1.0951 1.4643 IR Inten -- 1.5586 14.3754 112.6398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 3 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 4 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 5 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 6 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 7 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 8 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 9 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 10 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 11 6 0.00 0.00 0.02 0.12 0.00 0.06 0.13 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 13 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 14 1 -0.05 0.00 0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 15 1 0.05 0.15 0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 16 1 0.02 0.00 -0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 17 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 18 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 19 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 20 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 21 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 22 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 23 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 34 35 36 A A A Frequencies -- 1212.2127 1223.0227 1262.4046 Red. masses -- 1.2449 1.0644 1.2672 Frc consts -- 1.0778 0.9380 1.1899 IR Inten -- 2.6954 0.1554 0.1132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.04 0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 4 1 0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 5 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 0.04 6 1 0.30 0.40 -0.15 0.00 -0.01 0.00 0.06 0.30 -0.08 7 1 -0.10 -0.06 0.05 0.00 0.01 0.00 -0.09 -0.38 0.01 8 6 -0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 9 1 -0.10 0.06 0.05 0.00 0.01 0.00 0.09 -0.38 -0.01 10 1 0.30 -0.40 -0.15 0.00 -0.01 0.00 -0.06 0.30 0.08 11 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 12 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 13 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 14 1 -0.03 0.00 0.01 0.00 0.68 0.00 0.00 -0.01 0.00 15 1 -0.02 0.02 0.01 0.01 0.09 0.03 -0.10 0.17 0.03 16 1 0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 0.02 0.00 17 6 0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 18 1 -0.21 -0.04 0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 19 6 0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 20 1 -0.21 0.04 0.30 0.01 0.00 0.04 0.42 0.00 0.14 21 8 -0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 -0.01 22 8 -0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.01 23 1 -0.02 -0.02 0.01 -0.01 0.09 -0.03 0.10 0.17 -0.03 37 38 39 A A A Frequencies -- 1271.8495 1284.1487 1326.5247 Red. masses -- 1.6794 1.3368 1.3868 Frc consts -- 1.6006 1.2988 1.4378 IR Inten -- 1.6241 0.8277 0.3994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 2 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 3 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 4 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 5 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 6 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 7 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 8 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 9 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 10 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 11 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 13 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 14 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 15 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 16 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 17 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 18 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 19 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 20 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 21 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 22 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 23 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 40 41 42 A A A Frequencies -- 1344.2266 1357.8946 1359.2417 Red. masses -- 1.3239 1.2299 1.4598 Frc consts -- 1.4094 1.3361 1.5890 IR Inten -- 0.2702 2.5625 0.3591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 2 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 3 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 4 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 5 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 6 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 7 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.32 -0.11 8 6 -0.06 0.07 0.03 -0.01 0.07 0.01 0.04 -0.04 -0.02 9 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 10 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.05 0.02 0.03 13 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 14 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 15 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 16 1 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 0.16 0.00 17 6 -0.01 -0.01 0.02 -0.03 -0.02 0.01 0.04 0.01 0.10 18 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 19 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 20 1 -0.09 0.00 0.26 0.22 0.01 -0.12 0.19 0.03 0.42 21 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 22 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 23 1 -0.10 -0.16 0.06 0.52 0.11 -0.02 -0.24 -0.09 0.05 43 44 45 A A A Frequencies -- 1369.1031 1377.1611 1416.8148 Red. masses -- 1.2695 1.4328 1.4797 Frc consts -- 1.4020 1.6010 1.7500 IR Inten -- 0.0053 2.1171 1.6914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 2 6 0.00 0.04 -0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 3 1 0.02 -0.31 -0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 4 1 -0.02 -0.31 0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 5 6 0.02 0.02 -0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 6 1 -0.04 -0.05 0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 7 1 -0.07 -0.12 0.05 0.17 0.18 -0.09 0.03 0.07 0.01 8 6 -0.02 0.02 0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 9 1 0.07 -0.11 -0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 10 1 0.04 -0.05 -0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 11 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.05 0.00 0.02 0.03 0.10 0.01 0.04 -0.06 0.00 13 6 -0.05 0.00 -0.02 0.03 -0.10 0.01 0.04 0.06 0.00 14 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 15 1 0.53 -0.02 0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 16 1 0.00 0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 17 6 0.01 -0.02 -0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 18 1 0.01 -0.02 0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 19 6 -0.01 -0.02 0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 20 1 -0.01 -0.02 -0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 21 8 -0.03 -0.02 0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 22 8 0.03 -0.02 -0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 23 1 -0.53 -0.02 -0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 46 47 48 A A A Frequencies -- 1429.9104 1457.0785 1517.7600 Red. masses -- 1.6318 1.2829 1.0785 Frc consts -- 1.9657 1.6047 1.4638 IR Inten -- 0.5464 10.9696 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 4 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 5 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 6 1 0.08 0.19 -0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 7 1 0.01 0.07 0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 8 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 9 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 10 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 11 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 12 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 13 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 14 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 15 1 0.35 0.18 0.10 -0.21 0.08 0.01 0.04 0.01 0.01 16 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 17 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 18 1 0.00 0.04 0.23 0.04 0.00 0.01 -0.01 0.01 0.01 19 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 20 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 21 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 22 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 49 50 51 A A A Frequencies -- 1536.8473 1580.6852 1693.7505 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5234 1.6140 9.6232 IR Inten -- 3.5016 4.5841 1.2294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 -0.41 5 6 0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 1 -0.42 0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 7 1 -0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 8 6 0.04 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 9 1 -0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 10 1 -0.42 -0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 11 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 14 1 0.01 0.00 0.00 0.70 0.00 -0.05 0.04 0.00 0.00 15 1 0.03 0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.01 16 1 0.00 0.00 -0.01 0.16 0.00 -0.69 0.01 0.00 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 18 1 0.02 0.01 0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 20 1 0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 -0.28 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 1 0.03 -0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 52 53 54 A A A Frequencies -- 3017.1912 3042.5049 3046.0874 Red. masses -- 1.0618 1.0763 1.0775 Frc consts -- 5.6950 5.8699 5.8907 IR Inten -- 105.7631 1.3275 32.6211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.02 -0.03 -0.01 0.02 0.03 6 1 0.00 0.00 0.00 -0.02 0.17 0.46 0.02 -0.15 -0.41 7 1 0.00 0.00 0.00 -0.14 0.06 -0.10 0.14 -0.06 0.09 8 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 9 1 0.00 0.00 0.00 0.14 0.06 0.10 -0.14 -0.06 -0.09 10 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.41 11 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 13 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 14 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.04 -0.03 -0.18 0.44 -0.04 -0.19 0.48 16 1 -0.34 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.04 0.03 -0.18 -0.44 0.04 -0.19 -0.48 55 56 57 A A A Frequencies -- 3055.9688 3061.8855 3075.9162 Red. masses -- 1.0733 1.0794 1.1053 Frc consts -- 5.9055 5.9624 6.1615 IR Inten -- 6.2361 102.2965 88.4622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 6 1 -0.02 0.18 0.50 -0.01 0.12 0.33 0.00 0.01 0.02 7 1 -0.18 0.08 -0.12 -0.15 0.06 -0.10 -0.02 0.01 -0.01 8 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 9 1 -0.18 -0.08 -0.12 -0.15 -0.06 -0.10 -0.02 -0.01 -0.01 10 1 -0.02 -0.18 0.50 -0.01 -0.12 0.33 0.00 -0.01 0.02 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.05 12 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 13 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 14 1 0.00 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 0.31 15 1 0.03 0.15 -0.37 -0.04 -0.21 0.50 -0.01 -0.05 0.12 16 1 0.06 0.00 0.02 -0.16 0.00 -0.04 0.89 0.00 0.25 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 -0.15 -0.37 -0.04 0.21 0.50 -0.01 0.05 0.12 58 59 60 A A A Frequencies -- 3093.5791 3098.4987 3100.0920 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1896 6.1513 6.1633 IR Inten -- 3.4387 68.3903 10.5973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 4 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 5 6 0.04 -0.01 0.04 0.02 -0.01 0.02 0.00 0.00 0.01 6 1 0.02 -0.08 -0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 7 1 -0.47 0.21 -0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 8 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 9 1 0.47 0.21 0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 10 1 -0.02 -0.08 0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 11 6 0.00 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 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 17 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 18 1 0.00 -0.30 -0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 19 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 20 1 0.00 -0.30 0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 61 62 63 A A A Frequencies -- 3113.3310 3185.5080 3207.6562 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2833 6.4915 6.6793 IR Inten -- 45.4991 7.6462 26.1203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 3 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 4 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 5 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.385851552.748711703.79849 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04067 1.16229 1.05925 Zero-point vibrational energy 525099.8 (Joules/Mol) 125.50185 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.97 259.04 318.92 321.02 490.36 (Kelvin) 502.72 587.53 694.67 817.78 922.76 939.29 1055.97 1070.94 1139.08 1169.09 1200.94 1236.48 1245.70 1318.23 1380.89 1397.61 1435.24 1438.17 1443.40 1489.16 1511.63 1519.17 1595.02 1604.01 1640.77 1658.70 1691.96 1720.54 1744.10 1759.65 1816.32 1829.91 1847.60 1908.57 1934.04 1953.71 1955.64 1969.83 1981.43 2038.48 2057.32 2096.41 2183.72 2211.18 2274.25 2436.93 4341.06 4377.48 4382.63 4396.85 4405.36 4425.55 4450.96 4458.04 4460.34 4479.38 4583.23 4615.10 Zero-point correction= 0.200000 (Hartree/Particle) Thermal correction to Energy= 0.208133 Thermal correction to Enthalpy= 0.209077 Thermal correction to Gibbs Free Energy= 0.167020 Sum of electronic and zero-point Energies= -500.385710 Sum of electronic and thermal Energies= -500.377577 Sum of electronic and thermal Enthalpies= -500.376633 Sum of electronic and thermal Free Energies= -500.418690 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.828 27.837 18.311 Vibration 1 0.600 1.961 3.843 Vibration 2 0.629 1.867 2.328 Vibration 3 0.648 1.808 1.945 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150090D-76 -76.823648 -176.892986 Total V=0 0.147823D+16 15.169741 34.929620 Vib (Bot) 0.371831D-90 -90.429654 -208.221974 Vib (Bot) 1 0.251095D+01 0.399838 0.920661 Vib (Bot) 2 0.111556D+01 0.047493 0.109356 Vib (Bot) 3 0.891737D+00 -0.049763 -0.114584 Vib (Bot) 4 0.885356D+00 -0.052882 -0.121766 Vib (Bot) 5 0.544544D+00 -0.263967 -0.607807 Vib (Bot) 6 0.528237D+00 -0.277172 -0.638211 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345555D+00 -0.461482 -1.062602 Vib (Bot) 9 0.271207D+00 -0.566700 -1.304874 Vib (V=0) 0.366214D+02 1.563735 3.600632 Vib (V=0) 1 0.306025D+01 0.485757 1.118496 Vib (V=0) 2 0.172249D+01 0.236156 0.543769 Vib (V=0) 3 0.152235D+01 0.182514 0.420254 Vib (V=0) 4 0.151679D+01 0.180924 0.416594 Vib (V=0) 5 0.123928D+01 0.093168 0.214527 Vib (V=0) 6 0.122735D+01 0.088967 0.204855 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110779D+01 0.044457 0.102367 Vib (V=0) 9 0.106882D+01 0.028903 0.066553 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547554D+06 5.738427 13.213216 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007051 0.000031924 0.000011870 2 6 -0.000001365 -0.000026281 0.000016111 3 1 -0.000001842 -0.000008580 0.000007017 4 1 -0.000001017 0.000003563 0.000001903 5 6 0.000008158 -0.000018963 0.000006748 6 1 -0.000000964 0.000002481 0.000002915 7 1 -0.000004744 0.000002503 -0.000000637 8 6 0.000004607 0.000020444 0.000006854 9 1 -0.000004623 -0.000003182 -0.000000460 10 1 -0.000002125 -0.000002595 0.000002923 11 6 0.000019683 -0.000003687 -0.000055708 12 6 0.000025945 0.000061189 -0.000009548 13 6 0.000016128 -0.000065579 -0.000004665 14 1 -0.000013112 -0.000000097 0.000005846 15 1 0.000005970 -0.000003298 -0.000002500 16 1 -0.000014410 0.000001052 0.000014572 17 6 0.000011922 0.000017041 -0.000037775 18 1 -0.000002033 -0.000008730 0.000003877 19 6 0.000005222 -0.000015328 -0.000039703 20 1 -0.000002253 0.000009111 0.000003051 21 8 -0.000022394 -0.000008447 0.000030375 22 8 -0.000025866 0.000010400 0.000037461 23 1 0.000006165 0.000005057 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065579 RMS 0.000018753 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050631 RMS 0.000007634 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00464 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08550 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10491 Eigenvalues --- 0.10780 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17091 0.17400 0.19645 0.20341 0.22136 Eigenvalues --- 0.22978 0.24101 0.24613 0.24665 0.27056 Eigenvalues --- 0.27548 0.29846 0.30185 0.31515 0.32402 Eigenvalues --- 0.32906 0.32979 0.33283 0.33620 0.33936 Eigenvalues --- 0.34007 0.34078 0.34311 0.35094 0.35992 Eigenvalues --- 0.36086 0.40003 0.53276 Angle between quadratic step and forces= 71.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022639 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52985 -0.00002 0.00000 -0.00003 -0.00003 2.52982 R2 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R3 2.85546 0.00002 0.00000 0.00010 0.00010 2.85556 R4 2.05349 0.00000 0.00000 0.00001 0.00001 2.05350 R5 2.85546 0.00002 0.00000 0.00010 0.00010 2.85556 R6 2.07387 0.00000 0.00000 -0.00001 -0.00001 2.07387 R7 2.06760 -0.00001 0.00000 -0.00002 -0.00002 2.06758 R8 2.94043 0.00001 0.00000 0.00007 0.00007 2.94050 R9 2.94281 0.00000 0.00000 -0.00005 -0.00005 2.94276 R10 2.06760 -0.00001 0.00000 -0.00002 -0.00002 2.06758 R11 2.07387 0.00000 0.00000 -0.00001 -0.00001 2.07387 R12 2.94282 -0.00001 0.00000 -0.00006 -0.00006 2.94276 R13 2.07819 0.00001 0.00000 0.00005 0.00005 2.07824 R14 2.07256 0.00001 0.00000 0.00006 0.00006 2.07262 R15 2.67117 -0.00002 0.00000 -0.00007 -0.00007 2.67110 R16 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R17 2.93618 -0.00005 0.00000 -0.00031 -0.00031 2.93587 R18 2.92774 0.00000 0.00000 -0.00005 -0.00005 2.92769 R19 2.69289 0.00004 0.00000 0.00012 0.00012 2.69301 R20 2.07311 0.00000 0.00000 0.00001 0.00001 2.07312 R21 2.07311 0.00000 0.00000 0.00001 0.00001 2.07312 R22 2.92770 0.00000 0.00000 -0.00001 -0.00001 2.92769 R23 2.69292 0.00003 0.00000 0.00009 0.00009 2.69301 R24 2.06723 -0.00001 0.00000 -0.00003 -0.00003 2.06721 R25 2.06723 -0.00001 0.00000 -0.00003 -0.00003 2.06721 A1 2.16507 0.00000 0.00000 0.00005 0.00005 2.16512 A2 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A3 2.12076 0.00000 0.00000 -0.00003 -0.00003 2.12072 A4 2.16508 0.00000 0.00000 0.00004 0.00004 2.16512 A5 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A6 2.12074 0.00000 0.00000 -0.00002 -0.00002 2.12072 A7 1.86460 0.00000 0.00000 0.00003 0.00003 1.86462 A8 1.93462 0.00000 0.00000 -0.00003 -0.00003 1.93459 A9 1.91179 0.00000 0.00000 0.00002 0.00002 1.91181 A10 1.93698 0.00000 0.00000 0.00000 0.00000 1.93698 A11 1.90633 0.00000 0.00000 0.00001 0.00001 1.90633 A12 1.90890 0.00000 0.00000 -0.00002 -0.00002 1.90889 A13 1.93699 0.00000 0.00000 -0.00001 -0.00001 1.93698 A14 1.93462 0.00000 0.00000 -0.00003 -0.00003 1.93459 A15 1.90890 0.00000 0.00000 -0.00001 -0.00001 1.90889 A16 1.86459 0.00000 0.00000 0.00003 0.00003 1.86462 A17 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A18 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A19 1.92121 -0.00002 0.00000 -0.00023 -0.00023 1.92097 A20 1.92905 0.00000 0.00000 -0.00004 -0.00004 1.92901 A21 1.92905 0.00000 0.00000 -0.00004 -0.00004 1.92901 A22 1.89912 0.00001 0.00000 0.00009 0.00009 1.89920 A23 1.89909 0.00001 0.00000 0.00012 0.00012 1.89920 A24 1.88552 -0.00001 0.00000 0.00012 0.00012 1.88564 A25 1.91148 0.00001 0.00000 0.00005 0.00005 1.91154 A26 1.83122 0.00000 0.00000 0.00006 0.00006 1.83128 A27 1.95471 0.00000 0.00000 -0.00003 -0.00003 1.95468 A28 1.98539 0.00000 0.00000 -0.00017 -0.00017 1.98521 A29 1.90857 0.00000 0.00000 0.00002 0.00002 1.90859 A30 1.87224 0.00000 0.00000 0.00007 0.00007 1.87232 A31 1.95472 0.00000 0.00000 -0.00003 -0.00003 1.95468 A32 1.91149 0.00001 0.00000 0.00005 0.00005 1.91154 A33 1.83121 0.00000 0.00000 0.00007 0.00007 1.83128 A34 1.90861 0.00000 0.00000 -0.00001 -0.00001 1.90859 A35 1.87226 0.00000 0.00000 0.00005 0.00005 1.87232 A36 1.98534 0.00000 0.00000 -0.00012 -0.00012 1.98521 A37 1.88944 0.00000 0.00000 0.00002 0.00002 1.88946 A38 1.89957 -0.00001 0.00000 -0.00011 -0.00011 1.89946 A39 1.96491 0.00000 0.00000 -0.00004 -0.00004 1.96487 A40 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A41 1.93853 0.00000 0.00000 0.00006 0.00006 1.93859 A42 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A43 1.88945 0.00000 0.00000 0.00001 0.00001 1.88946 A44 1.89958 -0.00001 0.00000 -0.00013 -0.00013 1.89946 A45 1.96491 0.00000 0.00000 -0.00004 -0.00004 1.96487 A46 1.85135 0.00000 0.00000 0.00011 0.00011 1.85147 A47 1.93854 0.00000 0.00000 0.00005 0.00005 1.93859 A48 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A49 1.89814 0.00001 0.00000 0.00009 0.00009 1.89823 A50 1.89813 0.00001 0.00000 0.00010 0.00010 1.89823 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14077 0.00000 0.00000 0.00007 0.00007 -3.14070 D3 3.14074 0.00000 0.00000 -0.00004 -0.00004 3.14070 D4 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D5 1.00798 0.00000 0.00000 0.00000 0.00000 1.00798 D6 -0.99694 0.00000 0.00000 -0.00007 -0.00007 -0.99702 D7 -3.12540 0.00000 0.00000 0.00004 0.00004 -3.12536 D8 -2.13445 0.00000 0.00000 -0.00003 -0.00003 -2.13448 D9 2.14381 0.00000 0.00000 -0.00010 -0.00010 2.14371 D10 0.01535 0.00000 0.00000 0.00001 0.00001 0.01536 D11 -1.00794 -0.00001 0.00000 -0.00004 -0.00004 -1.00798 D12 0.99701 0.00000 0.00000 0.00000 0.00000 0.99702 D13 3.12546 0.00000 0.00000 -0.00010 -0.00010 3.12536 D14 2.13445 0.00000 0.00000 0.00003 0.00003 2.13448 D15 -2.14378 0.00000 0.00000 0.00007 0.00007 -2.14371 D16 -0.01533 0.00000 0.00000 -0.00003 -0.00003 -0.01536 D17 -2.06911 0.00000 0.00000 0.00004 0.00004 -2.06907 D18 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00000 D19 2.10968 0.00000 0.00000 0.00003 0.00003 2.10971 D20 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D21 2.06900 0.00000 0.00000 0.00007 0.00007 2.06907 D22 -2.10445 0.00000 0.00000 0.00004 0.00004 -2.10441 D23 2.10436 0.00000 0.00000 0.00005 0.00005 2.10441 D24 -2.10977 0.00000 0.00000 0.00006 0.00006 -2.10971 D25 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D26 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D27 -1.04193 0.00000 0.00000 -0.00010 -0.00010 -1.04203 D28 1.03924 0.00000 0.00000 0.00000 0.00000 1.03924 D29 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D30 -3.07857 0.00000 0.00000 -0.00014 -0.00014 -3.07871 D31 -0.99740 0.00000 0.00000 -0.00004 -0.00004 -0.99744 D32 -0.95473 0.00000 0.00000 -0.00005 -0.00005 -0.95478 D33 1.08161 -0.00001 0.00000 -0.00013 -0.00013 1.08148 D34 -3.12041 0.00000 0.00000 -0.00003 -0.00003 -3.12044 D35 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746,-0.00000617,-0.00000506,0.00000053|||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 13 minutes 36.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 14:48:08 2016.