Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/522417/Gau-22790.inp" -scrdir="/scratch/webmo-13362/522417/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22791. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll,tight) SCRF=(PCM,Solvent =Methanol) Geom=Connectivity FREQ int=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,18=20,26=6,38=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=2,25=1,30=1,70=2201,71=2,72=3,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,18=20,26=6/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=2,72=3,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,18=20,26=6/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------ C8H18OBr(-1) ------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 H 9 B9 1 A8 2 D7 0 H 9 B10 1 A9 2 D8 0 C 9 B11 1 A10 2 D9 0 C 12 B12 9 A11 1 D10 0 C 13 B13 12 A12 9 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 12 A16 9 D15 0 H 12 B18 9 A17 1 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 O 22 B22 1 A21 2 D20 0 C 23 B23 22 A22 1 D21 0 H 24 B24 23 A23 22 D22 0 H 24 B25 23 A24 25 D23 0 H 24 B26 23 A25 25 D24 0 Br 22 B27 23 A26 24 D25 0 Variables: B1 1.53327 B2 1.53249 B3 1.09649 B4 1.09733 B5 1.09724 B6 1.09976 B7 1.09979 B8 1.53434 B9 1.10124 B10 1.101 B11 1.52673 B12 1.44357 B13 1.50707 B14 1.09238 B15 1.09952 B16 1.09443 B17 1.0875 B18 1.09989 B19 1.09851 B20 1.10126 B21 2.7645 B22 1.466 B23 1.36983 B24 1.11852 B25 1.11811 B26 1.12273 B27 4.26091 A1 113.31664 A2 111.54951 A3 111.1393 A4 111.08148 A5 109.20835 A6 109.29863 A7 113.69926 A8 110.133 A9 108.97818 A10 112.63557 A11 117.53186 A12 117.9305 A13 112.34699 A14 107.70523 A15 111.29165 A16 115.43215 A17 111.61776 A18 110.20867 A19 109.05368 A20 152.73064 A21 109.82083 A22 102.74616 A23 114.63471 A24 114.09978 A25 113.5123 A26 159.26381 D1 179.84452 D2 -59.96608 D3 59.6559 D4 122.15959 D5 -122.28929 D6 179.71167 D7 -60.10048 D8 55.82033 D9 177.07149 D10 -170.98928 D11 -178.59807 D12 177.84261 D13 -62.26821 D14 55.46526 D15 40.84718 D16 58.36598 D17 -58.5579 D18 57.60863 D19 -123.98572 D20 76.52461 D21 -108.26815 D22 114.47217 D23 121.12553 D24 -119.85334 D25 38.86757 Add virtual bond connecting atoms H22 and C12 Dist= 2.33D+00. Add virtual bond connecting atoms O23 and H22 Dist= 2.77D+00. Add virtual bond connecting atoms Br28 and C13 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5343 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0985 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.1013 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5325 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0998 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0998 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0965 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0973 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0972 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1012 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.101 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5267 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4436 calculate D2E/DX2 analytically ! ! R15 R(12,19) 1.0999 calculate D2E/DX2 analytically ! ! R16 R(12,22) 1.2324 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5071 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(13,28) 2.3522 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0924 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0995 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.466 calculate D2E/DX2 analytically ! ! R24 R(23,24) 1.3698 calculate D2E/DX2 analytically ! ! R25 R(24,25) 1.1185 calculate D2E/DX2 analytically ! ! R26 R(24,26) 1.1181 calculate D2E/DX2 analytically ! ! R27 R(24,27) 1.1227 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.6993 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 110.2087 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.0537 calculate D2E/DX2 analytically ! ! A4 A(9,1,20) 108.245 calculate D2E/DX2 analytically ! ! A5 A(9,1,21) 109.193 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.1643 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3166 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.2084 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.2986 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.3521 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.4017 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.0028 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5495 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.1393 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.0815 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.6843 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.7148 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.484 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 110.133 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 108.9782 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.6356 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.0319 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7134 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1255 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.5319 calculate D2E/DX2 analytically ! ! A26 A(9,12,19) 111.6178 calculate D2E/DX2 analytically ! ! A27 A(9,12,22) 107.6599 calculate D2E/DX2 analytically ! ! A28 A(13,12,19) 111.511 calculate D2E/DX2 analytically ! ! A29 A(13,12,22) 103.9569 calculate D2E/DX2 analytically ! ! A30 A(19,12,22) 103.1525 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 117.9305 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 115.4322 calculate D2E/DX2 analytically ! ! A33 A(12,13,28) 110.7421 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 114.5201 calculate D2E/DX2 analytically ! ! A35 A(14,13,28) 101.892 calculate D2E/DX2 analytically ! ! A36 A(18,13,28) 91.9164 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 112.347 calculate D2E/DX2 analytically ! ! A38 A(13,14,16) 107.7052 calculate D2E/DX2 analytically ! ! A39 A(13,14,17) 111.2916 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 108.8709 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 108.8692 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 107.6155 calculate D2E/DX2 analytically ! ! A43 A(22,23,24) 102.7462 calculate D2E/DX2 analytically ! ! A44 A(23,24,25) 114.6347 calculate D2E/DX2 analytically ! ! A45 A(23,24,26) 114.0998 calculate D2E/DX2 analytically ! ! A46 A(23,24,27) 113.5123 calculate D2E/DX2 analytically ! ! A47 A(25,24,26) 104.9934 calculate D2E/DX2 analytically ! ! A48 A(25,24,27) 104.3956 calculate D2E/DX2 analytically ! ! A49 A(26,24,27) 104.0742 calculate D2E/DX2 analytically ! ! A50 L(12,22,23,2,-1) 176.644 calculate D2E/DX2 analytically ! ! A51 L(12,22,23,2,-2) 180.1785 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 179.7117 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -58.1287 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 57.4224 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -58.5579 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,7) 63.6017 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,8) 179.1528 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 57.6086 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,7) 179.7682 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,8) -64.6807 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -60.1005 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) 55.8203 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 177.0715 calculate D2E/DX2 analytically ! ! D13 D(20,1,9,10) 177.0846 calculate D2E/DX2 analytically ! ! D14 D(20,1,9,11) -66.9946 calculate D2E/DX2 analytically ! ! D15 D(20,1,9,12) 54.2565 calculate D2E/DX2 analytically ! ! D16 D(21,1,9,10) 61.9254 calculate D2E/DX2 analytically ! ! D17 D(21,1,9,11) 177.8463 calculate D2E/DX2 analytically ! ! D18 D(21,1,9,12) -60.9026 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 179.8445 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -59.9661 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,6) 59.6559 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,4) 57.765 calculate D2E/DX2 analytically ! ! D23 D(7,2,3,5) 177.9544 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,6) -62.4236 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -57.9235 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,5) 62.2659 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,6) -178.1122 calculate D2E/DX2 analytically ! ! D28 D(1,9,12,13) -170.9893 calculate D2E/DX2 analytically ! ! D29 D(1,9,12,19) 58.366 calculate D2E/DX2 analytically ! ! D30 D(1,9,12,22) -54.1555 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,13) 65.948 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,19) -64.6968 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,22) -177.2182 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -49.8221 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,19) 179.5332 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,22) 67.0117 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,14) -178.5981 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,18) 40.8472 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,28) -61.8432 calculate D2E/DX2 analytically ! ! D40 D(19,12,13,14) -47.9042 calculate D2E/DX2 analytically ! ! D41 D(19,12,13,18) 171.541 calculate D2E/DX2 analytically ! ! D42 D(19,12,13,28) 68.8507 calculate D2E/DX2 analytically ! ! D43 D(22,12,13,14) 62.5814 calculate D2E/DX2 analytically ! ! D44 D(22,12,13,18) -77.9734 calculate D2E/DX2 analytically ! ! D45 D(22,12,13,28) 179.3363 calculate D2E/DX2 analytically ! ! D46 D(9,12,23,24) -81.5096 calculate D2E/DX2 analytically ! ! D47 D(13,12,23,24) 43.6881 calculate D2E/DX2 analytically ! ! D48 D(19,12,23,24) 160.9146 calculate D2E/DX2 analytically ! ! D49 D(12,13,14,15) 177.8426 calculate D2E/DX2 analytically ! ! D50 D(12,13,14,16) -62.2682 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,17) 55.4653 calculate D2E/DX2 analytically ! ! D52 D(18,13,14,15) -41.2553 calculate D2E/DX2 analytically ! ! D53 D(18,13,14,16) 78.6339 calculate D2E/DX2 analytically ! ! D54 D(18,13,14,17) -163.6326 calculate D2E/DX2 analytically ! ! D55 D(28,13,14,15) 56.4237 calculate D2E/DX2 analytically ! ! D56 D(28,13,14,16) 176.3129 calculate D2E/DX2 analytically ! ! D57 D(28,13,14,17) -65.9536 calculate D2E/DX2 analytically ! ! D58 D(22,23,24,25) 114.4722 calculate D2E/DX2 analytically ! ! D59 D(22,23,24,26) -124.4023 calculate D2E/DX2 analytically ! ! D60 D(22,23,24,27) -5.3812 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 148 maximum allowed number of steps= 168. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.533268 3 6 0 1.407330 0.000000 2.139845 4 1 0 1.373519 0.002768 3.235807 5 1 0 1.973513 -0.886066 1.826049 6 1 0 1.974492 0.883550 1.821084 7 1 0 -0.552789 0.879189 1.895093 8 1 0 -0.554491 -0.877482 1.896741 9 6 0 -1.404931 -0.007070 -0.616708 10 1 0 -1.954653 -0.906179 -0.297122 11 1 0 -1.972211 0.851408 -0.225041 12 6 0 -1.377691 0.065060 -2.141488 13 6 0 -2.634592 0.265569 -2.822589 14 6 0 -2.622563 0.305905 -4.329076 15 1 0 -3.623920 0.423790 -4.749417 16 1 0 -2.005057 1.162402 -4.635727 17 1 0 -2.167250 -0.597234 -4.747183 18 1 0 -3.309016 0.980644 -2.357327 19 1 0 -0.812164 -0.771908 -2.576709 20 1 0 0.537746 0.879516 -0.379468 21 1 0 0.557622 -0.878964 -0.359509 22 1 0 -0.708025 1.050256 -2.457263 23 8 0 0.117059 2.225671 -2.751860 24 6 0 -0.769995 3.260169 -2.612670 25 1 0 -0.545904 3.955750 -1.765888 26 1 0 -0.849789 3.917514 -3.513616 27 1 0 -1.824718 2.923735 -2.425892 28 35 0 -4.106567 -1.519114 -2.397231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533268 0.000000 3 C 2.561155 1.532486 0.000000 4 H 3.515254 2.187511 1.096488 0.000000 5 H 2.830958 2.183022 1.097335 1.771281 0.000000 6 H 2.827654 2.182228 1.097243 1.771550 1.769624 7 H 2.161001 1.099757 2.162162 2.505253 3.082709 8 H 2.162189 1.099794 2.162827 2.507023 2.529007 9 C 1.534343 2.568321 3.937949 4.749921 4.260701 10 H 2.174882 2.827040 4.250047 4.938067 4.465283 11 H 2.159897 2.775997 4.211755 4.887901 4.774361 12 C 2.547202 3.925060 5.107875 6.040559 5.279826 13 C 3.870221 5.097557 6.405732 7.268988 6.646106 14 C 5.070731 6.429501 7.627617 8.560842 7.773691 15 H 5.989103 7.265296 8.541370 9.429500 8.734056 16 H 5.182798 6.589987 7.674890 8.644107 7.860012 17 H 5.252562 6.670661 7.782381 8.753581 7.774106 18 H 4.179502 5.200767 6.590155 7.359724 6.992164 19 H 2.809783 4.259972 5.269523 6.258009 5.211267 20 H 1.098506 2.172850 2.806539 3.812797 3.169071 21 H 1.101257 2.160122 2.782329 3.790705 2.604125 22 H 2.764503 4.186726 5.168285 6.151513 5.411724 23 O 3.541194 4.830077 5.526951 6.509390 5.838372 24 C 4.248251 5.330140 6.160831 7.029225 6.664857 25 H 4.366272 5.179807 5.892184 6.657869 6.533962 26 H 5.330530 6.445160 7.239000 8.113141 7.717346 27 H 4.214591 5.249073 6.311918 7.128507 6.857124 28 Br 4.991825 5.883912 7.300399 8.004910 7.429954 6 7 8 9 10 6 H 0.000000 7 H 2.528369 0.000000 8 H 3.082648 1.756672 0.000000 9 C 4.261048 2.796558 2.792541 0.000000 10 H 4.809169 3.155719 2.602751 1.101239 0.000000 11 H 4.445686 2.551568 3.082361 1.100997 1.759152 12 C 5.254430 4.199673 4.227687 1.526729 2.162840 13 C 6.571853 5.192971 5.282562 2.540140 2.865884 14 C 7.700068 6.584291 6.666192 3.919472 4.262851 15 H 8.644367 7.334081 7.435464 4.710504 4.937429 16 H 7.589794 6.696335 6.995599 4.228515 4.806773 17 H 7.904991 6.993292 6.842605 4.241491 4.465835 18 H 6.736765 5.068545 5.397882 2.762404 3.104649 19 H 5.463202 4.773930 4.482108 2.185854 2.553396 20 H 2.628057 2.522478 3.075898 2.148560 3.067172 21 H 3.141491 3.067139 2.515445 2.162860 2.513197 22 H 5.052518 4.358482 4.764147 2.234113 3.169847 23 O 5.114994 4.884249 5.629390 3.443903 4.486226 24 C 5.730506 5.102565 6.123837 3.880961 4.911582 25 H 5.353240 4.782056 6.064244 4.214557 5.270693 26 H 6.755776 6.210777 7.235409 4.909442 5.902082 27 H 6.052533 4.946603 5.894733 3.469725 4.383696 28 Br 7.781147 6.066732 5.609557 3.571467 3.068693 11 12 13 14 15 11 H 0.000000 12 C 2.155125 0.000000 13 C 2.743941 1.443572 0.000000 14 C 4.190898 2.528488 1.507074 0.000000 15 H 4.835388 3.460567 2.171744 1.092383 0.000000 16 H 4.421758 2.796243 2.118512 1.099515 1.783028 17 H 4.752512 2.802085 2.160300 1.094433 1.778871 18 H 2.519999 2.148230 1.087497 2.194147 2.476155 19 H 3.084024 1.099889 2.111412 2.740441 3.749177 20 H 2.514860 2.727078 4.050864 5.090774 6.051744 21 H 3.067950 2.795007 4.191294 5.222542 6.201109 22 H 2.573037 1.232386 2.112073 2.779063 3.761499 23 O 3.555061 2.697234 3.379140 3.698464 4.607813 24 C 3.598364 3.286339 3.533895 3.886609 4.555834 25 H 3.747732 3.996300 4.369974 4.919737 5.554312 26 H 4.634173 4.123447 4.123075 4.105048 4.629160 27 H 3.026555 2.907360 2.806976 3.333422 3.858190 28 Br 3.859178 3.165718 2.352176 3.043844 3.088786 16 17 18 19 20 16 H 0.000000 17 H 1.770607 0.000000 18 H 2.631435 3.082975 0.000000 19 H 3.066612 2.564708 3.058404 0.000000 20 H 4.966046 5.345533 4.326630 3.062242 0.000000 21 H 5.387071 5.172618 4.732896 2.608399 1.758705 22 H 2.537829 3.176050 2.603840 1.829042 2.428648 23 O 3.030326 4.143450 3.666570 3.143186 2.759956 24 C 3.165243 4.624719 3.421704 4.032458 3.516374 25 H 4.262382 5.678605 4.103150 4.804069 3.543963 26 H 3.191304 4.862134 4.001251 4.782248 4.580127 27 H 2.831641 4.231188 2.446108 3.834814 3.734692 28 Br 4.076485 3.183250 2.624208 3.382842 5.603074 21 22 23 24 25 21 H 0.000000 22 H 3.118384 0.000000 23 O 3.944135 1.465999 0.000000 24 C 4.896092 2.216237 1.369826 0.000000 25 H 5.154622 2.991017 2.098770 1.118522 0.000000 26 H 5.910617 3.058946 2.092223 1.118111 1.774362 27 H 4.940243 2.181264 2.089030 1.122727 1.770883 28 Br 5.129986 4.260909 5.655810 5.832724 6.561330 26 27 28 26 H 0.000000 27 H 1.766700 0.000000 28 Br 6.435048 4.994653 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -2.363801 -0.624766 0.370284 2 6 0 -3.288709 -1.593831 -0.375617 3 6 0 -4.701762 -1.658696 0.213949 4 1 0 -5.338513 -2.356974 -0.342146 5 1 0 -4.679278 -1.988950 1.260166 6 1 0 -5.185234 -0.674016 0.189407 7 1 0 -3.348156 -1.295999 -1.432607 8 1 0 -2.843379 -2.599405 -0.368544 9 6 0 -0.944392 -0.558195 -0.208555 10 1 0 -0.469925 -1.550981 -0.164011 11 1 0 -1.005110 -0.297853 -1.276604 12 6 0 -0.065587 0.465131 0.506572 13 6 0 1.222906 0.759752 -0.073846 14 6 0 2.111124 1.744509 0.642112 15 1 0 3.075908 1.870920 0.145611 16 1 0 1.590658 2.712878 0.659741 17 1 0 2.283930 1.442436 1.679741 18 1 0 1.238700 0.843046 -1.158033 19 1 0 0.016531 0.247862 1.581656 20 1 0 -2.787607 0.388635 0.359232 21 1 0 -2.309411 -0.922801 1.429049 22 1 0 -0.656322 1.546458 0.483334 23 8 0 -1.430104 2.790559 0.432066 24 6 0 -1.151140 3.268560 -0.820977 25 1 0 -2.028447 3.299627 -1.514128 26 1 0 -0.737079 4.307122 -0.831718 27 1 0 -0.382402 2.662454 -1.370698 28 35 0 2.574118 -1.164963 -0.123129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8561088 0.3910999 0.2818500 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 785.7960892000 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13841712. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 351. Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 1791 343. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 351. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1746 533. Error on total polarization charges = 0.01211 SCF Done: E(RB3LYP) = -2962.70032089 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 201 NOA= 55 NOB= 55 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.19700731D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=218439523. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.23D-15 1.15D-09 XBig12= 2.09D+02 1.17D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.23D-15 1.15D-09 XBig12= 3.20D+01 1.25D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 6.06D-01 1.18D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.28D-03 3.93D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.12D-06 1.03D-04. 35 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 7.48D-10 2.19D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 4.49D-13 6.03D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.30D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 459 with 87 vectors. Isotropic polarizability for W= 0.000000 175.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83549 -61.79760 -56.31708 -56.31517 -56.31511 Alpha occ. eigenvalues -- -19.02834 -10.22462 -10.17922 -10.17410 -10.16959 Alpha occ. eigenvalues -- -10.16576 -10.16268 -10.16161 -10.14629 -8.50791 Alpha occ. eigenvalues -- -6.45735 -6.45133 -6.45124 -2.57373 -2.57212 Alpha occ. eigenvalues -- -2.57205 -2.56726 -2.56726 -0.88795 -0.79930 Alpha occ. eigenvalues -- -0.77391 -0.72355 -0.67842 -0.66447 -0.60183 Alpha occ. eigenvalues -- -0.59785 -0.56175 -0.54672 -0.46233 -0.44146 Alpha occ. eigenvalues -- -0.42840 -0.42012 -0.40483 -0.39630 -0.38357 Alpha occ. eigenvalues -- -0.37680 -0.37151 -0.35719 -0.35157 -0.34042 Alpha occ. eigenvalues -- -0.32837 -0.31780 -0.31111 -0.29953 -0.29574 Alpha occ. eigenvalues -- -0.26194 -0.23647 -0.23479 -0.17171 -0.16195 Alpha virt. eigenvalues -- -0.01595 0.09943 0.10779 0.12580 0.13334 Alpha virt. eigenvalues -- 0.14273 0.15313 0.15725 0.17419 0.18035 Alpha virt. eigenvalues -- 0.18681 0.19338 0.19680 0.20210 0.20523 Alpha virt. eigenvalues -- 0.20693 0.21407 0.22934 0.23627 0.24460 Alpha virt. eigenvalues -- 0.25786 0.26948 0.28461 0.31155 0.31675 Alpha virt. eigenvalues -- 0.32684 0.35288 0.44792 0.47519 0.48333 Alpha virt. eigenvalues -- 0.49662 0.50914 0.51410 0.52802 0.54102 Alpha virt. eigenvalues -- 0.55036 0.55467 0.56037 0.56264 0.58918 Alpha virt. eigenvalues -- 0.59650 0.61352 0.61918 0.63466 0.65333 Alpha virt. eigenvalues -- 0.66129 0.68829 0.70860 0.73277 0.74202 Alpha virt. eigenvalues -- 0.76418 0.77643 0.80377 0.82493 0.82699 Alpha virt. eigenvalues -- 0.84110 0.85786 0.86900 0.87340 0.89088 Alpha virt. eigenvalues -- 0.89840 0.90255 0.91112 0.91295 0.92108 Alpha virt. eigenvalues -- 0.93524 0.95185 0.95753 0.96194 0.96966 Alpha virt. eigenvalues -- 0.97727 0.97988 0.99249 1.00191 1.02157 Alpha virt. eigenvalues -- 1.04806 1.09896 1.11333 1.13791 1.18955 Alpha virt. eigenvalues -- 1.22053 1.29854 1.38448 1.39720 1.43464 Alpha virt. eigenvalues -- 1.46412 1.48364 1.50432 1.54616 1.55824 Alpha virt. eigenvalues -- 1.57872 1.58335 1.61574 1.67562 1.68810 Alpha virt. eigenvalues -- 1.73580 1.75066 1.82225 1.85357 1.87883 Alpha virt. eigenvalues -- 1.89878 1.91401 1.92249 1.94463 1.96336 Alpha virt. eigenvalues -- 1.98500 2.00709 2.04853 2.05304 2.06279 Alpha virt. eigenvalues -- 2.10362 2.13207 2.16347 2.19209 2.20268 Alpha virt. eigenvalues -- 2.21251 2.25089 2.26662 2.27579 2.32639 Alpha virt. eigenvalues -- 2.35110 2.36938 2.40371 2.45622 2.47540 Alpha virt. eigenvalues -- 2.47992 2.52442 2.52747 2.59209 2.66279 Alpha virt. eigenvalues -- 2.69103 2.72106 2.84385 2.88835 2.89338 Alpha virt. eigenvalues -- 3.94304 4.14796 4.20215 4.25984 4.28579 Alpha virt. eigenvalues -- 4.38202 4.42515 4.49840 4.63027 8.68805 Alpha virt. eigenvalues -- 73.13744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.030477 0.378296 -0.042283 0.004008 -0.004340 -0.003456 2 C 0.378296 4.963654 0.370131 -0.027126 -0.034626 -0.035041 3 C -0.042283 0.370131 5.075345 0.370576 0.376993 0.377019 4 H 0.004008 -0.027126 0.370576 0.581958 -0.031624 -0.031602 5 H -0.004340 -0.034626 0.376993 -0.031624 0.580523 -0.032911 6 H -0.003456 -0.035041 0.377019 -0.031602 -0.032911 0.579717 7 H -0.040337 0.375983 -0.038932 -0.002686 0.005309 -0.004577 8 H -0.039527 0.373666 -0.039092 -0.002669 -0.004558 0.005368 9 C 0.379927 -0.036524 0.003498 -0.000127 0.000029 0.000030 10 H -0.040259 -0.003053 -0.000003 0.000003 0.000003 0.000006 11 H -0.039151 -0.004073 0.000056 0.000002 0.000007 0.000003 12 C -0.038960 0.003379 -0.000113 0.000001 0.000001 -0.000000 13 C 0.003539 -0.000115 0.000001 -0.000000 0.000000 0.000000 14 C -0.000120 0.000001 -0.000000 0.000000 0.000000 0.000000 15 H 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 16 H 0.000007 -0.000000 0.000000 -0.000000 -0.000000 0.000000 17 H -0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 H 0.000020 -0.000001 0.000000 -0.000000 -0.000000 0.000000 19 H -0.003069 0.000017 0.000002 0.000000 -0.000001 0.000000 20 H 0.344556 -0.035345 -0.002789 -0.000022 -0.000397 0.004331 21 H 0.368937 -0.041408 -0.003041 -0.000031 0.004973 -0.000423 22 H -0.001172 0.000099 -0.000002 0.000000 0.000001 -0.000003 23 O -0.005133 0.000042 0.000000 0.000000 -0.000000 -0.000003 24 C 0.000065 -0.000009 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000442 -0.000012 -0.000000 -0.000000 0.000000 0.000001 26 H -0.000022 0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H -0.000307 0.000005 -0.000000 0.000000 -0.000000 -0.000000 28 Br 0.000123 0.000004 0.000000 0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.040337 -0.039527 0.379927 -0.040259 -0.039151 -0.038960 2 C 0.375983 0.373666 -0.036524 -0.003053 -0.004073 0.003379 3 C -0.038932 -0.039092 0.003498 -0.000003 0.000056 -0.000113 4 H -0.002686 -0.002669 -0.000127 0.000003 0.000002 0.000001 5 H 0.005309 -0.004558 0.000029 0.000003 0.000007 0.000001 6 H -0.004577 0.005368 0.000030 0.000006 0.000003 -0.000000 7 H 0.617219 -0.041041 -0.003728 -0.000471 0.005492 0.000044 8 H -0.041041 0.620068 -0.002453 0.004995 -0.000515 -0.000008 9 C -0.003728 -0.002453 5.002631 0.363038 0.370015 0.354260 10 H -0.000471 0.004995 0.363038 0.623747 -0.041245 -0.037654 11 H 0.005492 -0.000515 0.370015 -0.041245 0.628095 -0.041279 12 C 0.000044 -0.000008 0.354260 -0.037654 -0.041279 5.321849 13 C 0.000002 -0.000000 -0.030790 -0.008399 -0.003950 0.419280 14 C 0.000000 0.000000 0.004242 -0.000003 0.000081 -0.045171 15 H 0.000000 0.000000 -0.000137 0.000006 0.000001 0.004547 16 H -0.000000 0.000000 0.000174 -0.000025 0.000010 -0.006437 17 H -0.000000 0.000000 -0.000056 0.000024 0.000005 -0.004451 18 H -0.000002 0.000001 -0.006127 0.000058 0.005455 -0.043768 19 H 0.000006 0.000001 -0.044026 -0.004169 0.005718 0.360968 20 H -0.005300 0.005493 -0.041184 0.005713 -0.005104 0.000048 21 H 0.006139 -0.005705 -0.040513 -0.005790 0.006101 -0.003037 22 H 0.000008 -0.000004 -0.019717 0.002594 -0.004077 0.197616 23 O 0.000003 -0.000001 0.000816 -0.000071 0.000112 -0.094915 24 C 0.000001 0.000000 -0.000308 -0.000006 0.000567 0.005044 25 H 0.000000 0.000000 0.000096 -0.000005 0.000071 -0.001378 26 H 0.000000 -0.000000 -0.000001 -0.000000 -0.000013 -0.000948 27 H -0.000002 0.000000 -0.000682 0.000085 0.000530 0.014790 28 Br 0.000000 -0.000007 -0.008267 0.016115 -0.000146 -0.038759 13 14 15 16 17 18 1 C 0.003539 -0.000120 0.000001 0.000007 -0.000002 0.000020 2 C -0.000115 0.000001 -0.000000 -0.000000 0.000000 -0.000001 3 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 4 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 7 H 0.000002 0.000000 0.000000 -0.000000 -0.000000 -0.000002 8 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 9 C -0.030790 0.004242 -0.000137 0.000174 -0.000056 -0.006127 10 H -0.008399 -0.000003 0.000006 -0.000025 0.000024 0.000058 11 H -0.003950 0.000081 0.000001 0.000010 0.000005 0.005455 12 C 0.419280 -0.045171 0.004547 -0.006437 -0.004451 -0.043768 13 C 4.965786 0.365225 -0.026506 -0.033373 -0.032743 0.369041 14 C 0.365225 5.130864 0.367561 0.348280 0.374033 -0.045395 15 H -0.026506 0.367561 0.554295 -0.026072 -0.029337 -0.003663 16 H -0.033373 0.348280 -0.026072 0.565339 -0.028292 -0.001158 17 H -0.032743 0.374033 -0.029337 -0.028292 0.552652 0.004825 18 H 0.369041 -0.045395 -0.003663 -0.001158 0.004825 0.569158 19 H -0.041434 -0.006272 -0.000051 0.000331 0.004758 0.006313 20 H 0.000239 -0.000003 -0.000000 -0.000017 0.000001 0.000040 21 H 0.000119 0.000002 0.000000 0.000000 -0.000001 0.000008 22 H -0.024371 -0.002248 -0.000022 0.003584 -0.000314 -0.003568 23 O -0.005667 -0.001223 0.000006 0.007162 -0.000091 -0.000293 24 C -0.001294 -0.000647 0.000006 0.001661 -0.000009 -0.000378 25 H -0.000068 -0.000012 0.000001 0.000201 -0.000001 -0.000121 26 H -0.000352 0.000356 -0.000025 -0.000532 -0.000003 0.000019 27 H 0.007864 -0.000189 0.000062 -0.002475 0.000102 0.005627 28 Br 0.110953 -0.036954 0.002079 0.003528 -0.001142 -0.028805 19 20 21 22 23 24 1 C -0.003069 0.344556 0.368937 -0.001172 -0.005133 0.000065 2 C 0.000017 -0.035345 -0.041408 0.000099 0.000042 -0.000009 3 C 0.000002 -0.002789 -0.003041 -0.000002 0.000000 -0.000000 4 H 0.000000 -0.000022 -0.000031 0.000000 0.000000 0.000000 5 H -0.000001 -0.000397 0.004973 0.000001 -0.000000 0.000000 6 H 0.000000 0.004331 -0.000423 -0.000003 -0.000003 -0.000000 7 H 0.000006 -0.005300 0.006139 0.000008 0.000003 0.000001 8 H 0.000001 0.005493 -0.005705 -0.000004 -0.000001 0.000000 9 C -0.044026 -0.041184 -0.040513 -0.019717 0.000816 -0.000308 10 H -0.004169 0.005713 -0.005790 0.002594 -0.000071 -0.000006 11 H 0.005718 -0.005104 0.006101 -0.004077 0.000112 0.000567 12 C 0.360968 0.000048 -0.003037 0.197616 -0.094915 0.005044 13 C -0.041434 0.000239 0.000119 -0.024371 -0.005667 -0.001294 14 C -0.006272 -0.000003 0.000002 -0.002248 -0.001223 -0.000647 15 H -0.000051 -0.000000 0.000000 -0.000022 0.000006 0.000006 16 H 0.000331 -0.000017 0.000000 0.003584 0.007162 0.001661 17 H 0.004758 0.000001 -0.000001 -0.000314 -0.000091 -0.000009 18 H 0.006313 0.000040 0.000008 -0.003568 -0.000293 -0.000378 19 H 0.623546 0.000030 0.004652 -0.023248 0.000582 0.000200 20 H 0.000030 0.618844 -0.038853 0.000352 0.017838 0.000175 21 H 0.004652 -0.038853 0.630804 -0.000249 0.000092 0.000002 22 H -0.023248 0.000352 -0.000249 0.494304 0.133149 -0.025785 23 O 0.000582 0.017838 0.000092 0.133149 8.502388 0.305187 24 C 0.000200 0.000175 0.000002 -0.025785 0.305187 4.837365 25 H -0.000012 -0.001385 -0.000001 0.004882 -0.051605 0.346533 26 H -0.000001 0.000133 0.000000 0.003321 -0.051227 0.348223 27 H 0.000093 0.000307 -0.000003 -0.026027 -0.057742 0.327610 28 Br -0.002973 -0.000011 0.000006 0.001282 -0.000052 0.000002 25 26 27 28 1 C 0.000442 -0.000022 -0.000307 0.000123 2 C -0.000012 0.000000 0.000005 0.000004 3 C -0.000000 0.000000 -0.000000 0.000000 4 H -0.000000 0.000000 0.000000 0.000000 5 H 0.000000 -0.000000 -0.000000 0.000000 6 H 0.000001 -0.000000 -0.000000 -0.000000 7 H 0.000000 0.000000 -0.000002 0.000000 8 H 0.000000 -0.000000 0.000000 -0.000007 9 C 0.000096 -0.000001 -0.000682 -0.008267 10 H -0.000005 -0.000000 0.000085 0.016115 11 H 0.000071 -0.000013 0.000530 -0.000146 12 C -0.001378 -0.000948 0.014790 -0.038759 13 C -0.000068 -0.000352 0.007864 0.110953 14 C -0.000012 0.000356 -0.000189 -0.036954 15 H 0.000001 -0.000025 0.000062 0.002079 16 H 0.000201 -0.000532 -0.002475 0.003528 17 H -0.000001 -0.000003 0.000102 -0.001142 18 H -0.000121 0.000019 0.005627 -0.028805 19 H -0.000012 -0.000001 0.000093 -0.002973 20 H -0.001385 0.000133 0.000307 -0.000011 21 H -0.000001 0.000000 -0.000003 0.000006 22 H 0.004882 0.003321 -0.026027 0.001282 23 O -0.051605 -0.051227 -0.057742 -0.000052 24 C 0.346533 0.348223 0.327610 0.000002 25 H 0.792618 -0.077577 -0.064760 -0.000001 26 H -0.077577 0.787063 -0.062932 -0.000002 27 H -0.064760 -0.062932 0.806803 0.000259 28 Br -0.000001 -0.000002 0.000259 35.526410 Mulliken charges: 1 1 C -0.252262 2 C -0.247945 3 C -0.447367 4 H 0.139339 5 H 0.140620 6 H 0.141543 7 H 0.126870 8 H 0.125990 9 C -0.244117 10 H 0.124766 11 H 0.117234 12 C -0.324950 13 C -0.032988 14 C -0.452408 15 H 0.157248 16 H 0.168102 17 H 0.160042 18 H 0.172711 19 H 0.118036 20 H 0.132311 21 H 0.117219 22 H 0.289616 23 O -0.699355 24 C -0.144205 25 H 0.052093 26 H 0.054520 27 H 0.050980 28 Br -0.543642 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002732 2 C 0.004914 3 C -0.025865 9 C -0.002117 12 C 0.082702 13 C 0.139723 14 C 0.032984 23 O -0.699355 24 C 0.013388 28 Br -0.543642 APT charges: 1 1 C 0.147732 2 C 0.184086 3 C 0.119483 4 H -0.062796 5 H -0.045835 6 H -0.044367 7 H -0.080486 8 H -0.081223 9 C 0.269336 10 H -0.070014 11 H -0.081667 12 C -0.753027 13 C 1.379997 14 C -0.020880 15 H -0.019755 16 H -0.006338 17 H -0.008560 18 H -0.088993 19 H 0.021246 20 H -0.017500 21 H -0.084656 22 H 0.839325 23 O -1.456388 24 C 0.925847 25 H -0.268480 26 H -0.269609 27 H -0.185825 28 Br -1.240656 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045577 2 C 0.022376 3 C -0.033514 9 C 0.117656 12 C 0.107544 13 C 1.291005 14 C -0.055533 23 O -1.456388 24 C 0.201934 28 Br -1.240656 Electronic spatial extent (au): = 3802.7928 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0235 Y= -3.9011 Z= -0.9364 Tot= 4.1404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.3093 YY= -108.9410 ZZ= -82.1698 XY= 22.0230 XZ= 3.0359 YZ= -3.8801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1693 YY= -9.8010 ZZ= 16.9703 XY= 22.0230 XZ= 3.0359 YZ= -3.8801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.6069 YYY= -101.2927 ZZZ= 0.9846 XYY= 55.0249 XXY= -3.5820 XXZ= -2.7340 XZZ= 26.3859 YZZ= -14.4794 YYZ= -7.5445 XYZ= 4.3068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3211.9751 YYYY= -1774.2341 ZZZZ= -241.4395 XXXY= -13.1932 XXXZ= 9.2297 YYYX= 31.5380 YYYZ= -6.5761 ZZZX= -11.9895 ZZZY= 13.3405 XXYY= -834.9529 XXZZ= -548.4171 YYZZ= -315.9162 XXYZ= -3.6690 YYXZ= 10.6829 ZZXY= -17.6177 N-N= 7.857960892000D+02 E-N=-8.630724950434D+03 KE= 2.943181678466D+03 Exact polarizability: 205.442 -51.480 194.064 -0.830 -1.611 126.582 Approx polarizability: 226.302 -72.252 217.922 -12.105 5.585 146.810 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096982 0.000026495 0.000015737 2 6 0.000046648 -0.000005728 -0.000058087 3 6 -0.000017257 0.000008181 -0.000011833 4 1 0.000019636 0.000003063 -0.000003306 5 1 -0.000006603 -0.000004749 -0.000007740 6 1 0.000010885 -0.000003071 -0.000011848 7 1 -0.000001306 -0.000014476 0.000005814 8 1 -0.000022676 -0.000002221 0.000029653 9 6 0.000094531 0.000063685 0.000303894 10 1 0.000076012 0.000005987 -0.000013942 11 1 0.000008684 -0.000047658 -0.000027033 12 6 -0.000094553 -0.000554122 0.000314520 13 6 0.000214763 0.000941323 -0.000386494 14 6 0.000032530 0.000034047 -0.000159485 15 1 -0.000023683 -0.000025121 0.000027237 16 1 -0.000192939 -0.000015461 -0.000292125 17 1 -0.000021782 -0.000028821 -0.000042286 18 1 -0.000179658 -0.000026928 0.000082452 19 1 0.000154591 0.000031006 -0.000038830 20 1 -0.000014523 -0.000103913 -0.000128394 21 1 0.000027953 0.000011596 -0.000005878 22 1 0.000632145 0.000103065 -0.000076015 23 8 -0.000188402 -0.000094584 0.000517842 24 6 0.000183504 0.000231644 -0.000156152 25 1 -0.000021069 0.000017318 -0.000038623 26 1 -0.000001331 0.000063985 -0.000042312 27 1 -0.000120229 0.000022247 0.000040444 28 35 -0.000498889 -0.000636791 0.000162791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941323 RMS 0.000201950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000912451 RMS 0.000205068 Search for a saddle point. Step number 1 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02346 0.00211 0.00225 0.00237 0.00268 Eigenvalues --- 0.00330 0.00435 0.00647 0.00850 0.01660 Eigenvalues --- 0.02468 0.02867 0.03241 0.03543 0.03665 Eigenvalues --- 0.03979 0.03989 0.04007 0.04075 0.04361 Eigenvalues --- 0.04561 0.04714 0.04721 0.04978 0.05284 Eigenvalues --- 0.05791 0.06344 0.06993 0.07242 0.07428 Eigenvalues --- 0.08995 0.09479 0.09545 0.09646 0.10160 Eigenvalues --- 0.11421 0.11919 0.12479 0.12560 0.12730 Eigenvalues --- 0.13076 0.13437 0.13658 0.13988 0.14707 Eigenvalues --- 0.15356 0.16111 0.16378 0.18069 0.18825 Eigenvalues --- 0.18976 0.19550 0.20323 0.22817 0.26811 Eigenvalues --- 0.27231 0.27772 0.28159 0.28435 0.29427 Eigenvalues --- 0.31014 0.31143 0.31981 0.32213 0.32379 Eigenvalues --- 0.32711 0.33218 0.33246 0.33272 0.33327 Eigenvalues --- 0.33510 0.33664 0.34301 0.34475 0.35053 Eigenvalues --- 0.35768 0.38373 0.42781 Eigenvectors required to have negative eigenvalues: R23 R19 R16 D40 R14 1 0.69394 -0.51628 -0.32463 -0.12396 0.12109 D38 A36 D54 D52 D53 1 0.10061 0.08261 -0.08252 -0.07836 -0.07592 RFO step: Lambda0=1.685787611D-05 Lambda=-9.72087569D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01791993 RMS(Int)= 0.00038112 Iteration 2 RMS(Cart)= 0.00074024 RMS(Int)= 0.00001682 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00001681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89746 -0.00004 0.00000 -0.00023 -0.00023 2.89722 R2 2.89949 -0.00013 0.00000 -0.00062 -0.00062 2.89887 R3 2.07588 -0.00005 0.00000 -0.00047 -0.00047 2.07541 R4 2.08107 0.00000 0.00000 0.00011 0.00011 2.08119 R5 2.89598 -0.00001 0.00000 -0.00001 -0.00001 2.89597 R6 2.07824 -0.00000 0.00000 0.00003 0.00003 2.07827 R7 2.07831 0.00002 0.00000 0.00012 0.00012 2.07843 R8 2.07206 -0.00000 0.00000 0.00001 0.00001 2.07207 R9 2.07366 -0.00000 0.00000 0.00001 0.00001 2.07367 R10 2.07349 0.00001 0.00000 0.00002 0.00002 2.07351 R11 2.08104 -0.00005 0.00000 -0.00068 -0.00068 2.08036 R12 2.08058 -0.00005 0.00000 -0.00014 -0.00014 2.08044 R13 2.88510 0.00011 0.00000 0.00205 0.00205 2.88715 R14 2.72796 0.00089 0.00000 0.00544 0.00544 2.73339 R15 2.07849 0.00007 0.00000 0.00015 0.00015 2.07864 R16 2.32887 0.00048 0.00000 -0.01500 -0.01500 2.31387 R17 2.84796 0.00047 0.00000 0.00063 0.00063 2.84859 R18 2.05507 0.00013 0.00000 0.00028 0.00028 2.05535 R19 4.44497 0.00083 0.00000 0.00192 0.00192 4.44689 R20 2.06431 0.00001 0.00000 -0.00003 -0.00003 2.06428 R21 2.07778 -0.00004 0.00000 0.00004 0.00004 2.07782 R22 2.06818 0.00004 0.00000 0.00001 0.00001 2.06819 R23 2.77034 0.00005 0.00000 0.03523 0.03523 2.80557 R24 2.58860 0.00018 0.00000 -0.00266 -0.00266 2.58593 R25 2.11370 -0.00003 0.00000 0.00077 0.00077 2.11447 R26 2.11292 0.00007 0.00000 0.00195 0.00195 2.11487 R27 2.12165 0.00011 0.00000 0.00209 0.00209 2.12373 A1 1.98443 0.00013 0.00000 0.00069 0.00069 1.98512 A2 1.92350 0.00002 0.00000 0.00090 0.00090 1.92441 A3 1.90335 -0.00002 0.00000 0.00010 0.00010 1.90344 A4 1.88923 -0.00010 0.00000 -0.00275 -0.00275 1.88648 A5 1.90578 -0.00003 0.00000 0.00043 0.00043 1.90620 A6 1.85292 -0.00002 0.00000 0.00063 0.00063 1.85354 A7 1.97775 -0.00008 0.00000 -0.00064 -0.00064 1.97711 A8 1.90605 0.00001 0.00000 -0.00008 -0.00008 1.90597 A9 1.90762 0.00005 0.00000 0.00097 0.00097 1.90859 A10 1.90855 0.00002 0.00000 -0.00004 -0.00004 1.90851 A11 1.90942 0.00002 0.00000 0.00009 0.00009 1.90951 A12 1.85010 -0.00002 0.00000 -0.00027 -0.00027 1.84982 A13 1.94691 0.00003 0.00000 0.00038 0.00038 1.94729 A14 1.93975 -0.00002 0.00000 -0.00015 -0.00015 1.93959 A15 1.93874 -0.00000 0.00000 -0.00016 -0.00016 1.93858 A16 1.87945 -0.00000 0.00000 0.00000 0.00000 1.87945 A17 1.87998 -0.00001 0.00000 0.00002 0.00002 1.88000 A18 1.87595 0.00000 0.00000 -0.00010 -0.00010 1.87585 A19 1.92218 0.00007 0.00000 0.00181 0.00181 1.92399 A20 1.90203 0.00015 0.00000 0.00013 0.00013 1.90216 A21 1.96586 -0.00039 0.00000 -0.00136 -0.00137 1.96450 A22 1.85061 -0.00005 0.00000 0.00074 0.00074 1.85135 A23 1.91486 0.00019 0.00000 -0.00016 -0.00016 1.91470 A24 1.90460 0.00005 0.00000 -0.00105 -0.00105 1.90355 A25 2.05132 0.00007 0.00000 -0.00259 -0.00254 2.04878 A26 1.94810 0.00004 0.00000 -0.00088 -0.00087 1.94722 A27 1.87902 -0.00054 0.00000 -0.00725 -0.00724 1.87178 A28 1.94623 -0.00007 0.00000 -0.00163 -0.00170 1.94453 A29 1.81439 0.00052 0.00000 0.01023 0.01021 1.82460 A30 1.80035 -0.00002 0.00000 0.00354 0.00353 1.80388 A31 2.05828 0.00066 0.00000 0.00493 0.00492 2.06319 A32 2.01467 -0.00019 0.00000 0.00058 0.00056 2.01523 A33 1.93281 -0.00026 0.00000 -0.00673 -0.00672 1.92609 A34 1.99875 -0.00024 0.00000 0.00013 0.00011 1.99887 A35 1.77835 -0.00023 0.00000 -0.00238 -0.00237 1.77598 A36 1.60424 0.00007 0.00000 0.00057 0.00057 1.60481 A37 1.96082 -0.00016 0.00000 -0.00264 -0.00264 1.95818 A38 1.87981 0.00050 0.00000 0.00570 0.00569 1.88551 A39 1.94241 -0.00001 0.00000 0.00004 0.00003 1.94244 A40 1.90016 -0.00019 0.00000 -0.00335 -0.00334 1.89681 A41 1.90013 -0.00001 0.00000 -0.00027 -0.00027 1.89986 A42 1.87824 -0.00013 0.00000 0.00061 0.00060 1.87884 A43 1.79326 0.00091 0.00000 0.00121 0.00121 1.79447 A44 2.00075 0.00002 0.00000 0.00058 0.00058 2.00134 A45 1.99142 -0.00002 0.00000 0.00283 0.00283 1.99425 A46 1.98116 0.00009 0.00000 0.00125 0.00125 1.98241 A47 1.83248 -0.00005 0.00000 -0.00177 -0.00177 1.83071 A48 1.82205 -0.00004 0.00000 -0.00190 -0.00190 1.82014 A49 1.81644 -0.00002 0.00000 -0.00171 -0.00171 1.81473 A50 3.08302 -0.00062 0.00000 -0.01797 -0.01794 3.06508 A51 3.14471 -0.00003 0.00000 0.00697 0.00696 3.15167 D1 3.13656 0.00003 0.00000 -0.00014 -0.00014 3.13642 D2 -1.01454 0.00001 0.00000 -0.00069 -0.00069 -1.01523 D3 1.00221 0.00002 0.00000 -0.00052 -0.00052 1.00169 D4 -1.02203 0.00000 0.00000 -0.00256 -0.00256 -1.02459 D5 1.11006 -0.00001 0.00000 -0.00311 -0.00311 1.10695 D6 3.12681 -0.00000 0.00000 -0.00294 -0.00294 3.12387 D7 1.00546 -0.00001 0.00000 -0.00124 -0.00124 1.00422 D8 3.13755 -0.00003 0.00000 -0.00178 -0.00178 3.13576 D9 -1.12889 -0.00002 0.00000 -0.00162 -0.00162 -1.13051 D10 -1.04895 -0.00006 0.00000 -0.00730 -0.00731 -1.05626 D11 0.97425 0.00001 0.00000 -0.00532 -0.00532 0.96893 D12 3.09048 -0.00008 0.00000 -0.00746 -0.00746 3.08302 D13 3.09071 -0.00011 0.00000 -0.00691 -0.00691 3.08380 D14 -1.16928 -0.00004 0.00000 -0.00493 -0.00493 -1.17420 D15 0.94695 -0.00012 0.00000 -0.00706 -0.00706 0.93989 D16 1.08080 -0.00002 0.00000 -0.00639 -0.00639 1.07441 D17 3.10400 0.00005 0.00000 -0.00441 -0.00441 3.09960 D18 -1.06295 -0.00004 0.00000 -0.00654 -0.00654 -1.06949 D19 3.13888 -0.00002 0.00000 -0.00254 -0.00254 3.13634 D20 -1.04661 -0.00001 0.00000 -0.00239 -0.00239 -1.04899 D21 1.04119 -0.00002 0.00000 -0.00272 -0.00272 1.03847 D22 1.00819 0.00000 0.00000 -0.00198 -0.00198 1.00621 D23 3.10589 0.00000 0.00000 -0.00182 -0.00182 3.10407 D24 -1.08950 -0.00001 0.00000 -0.00215 -0.00215 -1.09165 D25 -1.01096 0.00000 0.00000 -0.00167 -0.00167 -1.01263 D26 1.08674 0.00001 0.00000 -0.00152 -0.00152 1.08523 D27 -3.10864 -0.00000 0.00000 -0.00185 -0.00185 -3.11049 D28 -2.98433 -0.00011 0.00000 0.00354 0.00353 -2.98079 D29 1.01868 -0.00011 0.00000 0.00939 0.00940 1.02808 D30 -0.94519 0.00020 0.00000 0.00970 0.00970 -0.93549 D31 1.15101 -0.00007 0.00000 0.00229 0.00227 1.15328 D32 -1.12917 -0.00007 0.00000 0.00813 0.00814 -1.12103 D33 -3.09304 0.00024 0.00000 0.00844 0.00844 -3.08460 D34 -0.86956 -0.00014 0.00000 0.00208 0.00207 -0.86749 D35 3.13344 -0.00014 0.00000 0.00792 0.00793 3.14138 D36 1.16957 0.00017 0.00000 0.00823 0.00823 1.17781 D37 -3.11712 0.00003 0.00000 0.00930 0.00930 -3.10782 D38 0.71292 -0.00019 0.00000 0.00139 0.00139 0.71431 D39 -1.07937 -0.00004 0.00000 0.00427 0.00427 -1.07510 D40 -0.83609 0.00008 0.00000 0.00381 0.00383 -0.83226 D41 2.99396 -0.00014 0.00000 -0.00410 -0.00409 2.98987 D42 1.20167 0.00002 0.00000 -0.00122 -0.00121 1.20046 D43 1.09225 0.00029 0.00000 0.01246 0.01245 1.10470 D44 -1.36089 0.00008 0.00000 0.00455 0.00454 -1.35636 D45 3.13001 0.00023 0.00000 0.00743 0.00742 3.13743 D46 -1.42261 -0.00027 0.00000 -0.05338 -0.05335 -1.47596 D47 0.76250 -0.00022 0.00000 -0.05749 -0.05762 0.70488 D48 2.80849 0.00004 0.00000 -0.04889 -0.04879 2.75970 D49 3.10394 -0.00019 0.00000 -0.02367 -0.02367 3.08027 D50 -1.08679 -0.00020 0.00000 -0.02567 -0.02567 -1.11246 D51 0.96805 -0.00006 0.00000 -0.02144 -0.02144 0.94661 D52 -0.72004 0.00004 0.00000 -0.01568 -0.01568 -0.73572 D53 1.37242 0.00003 0.00000 -0.01768 -0.01768 1.35474 D54 -2.85593 0.00017 0.00000 -0.01345 -0.01345 -2.86938 D55 0.98478 -0.00006 0.00000 -0.01616 -0.01616 0.96862 D56 3.07724 -0.00007 0.00000 -0.01816 -0.01817 3.05908 D57 -1.15111 0.00007 0.00000 -0.01394 -0.01394 -1.16504 D58 1.99792 0.00005 0.00000 0.03165 0.03165 2.02956 D59 -2.17123 -0.00002 0.00000 0.03199 0.03199 -2.13924 D60 -0.09392 0.00001 0.00000 0.03278 0.03278 -0.06114 Item Value Threshold Converged? Maximum Force 0.000912 0.000015 NO RMS Force 0.000205 0.000010 NO Maximum Displacement 0.110911 0.000060 NO RMS Displacement 0.018089 0.000040 NO Predicted change in Energy=-4.102678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000900 -0.004478 -0.000063 2 6 0 -0.000741 -0.002494 1.533080 3 6 0 1.407031 0.000913 2.138608 4 1 0 1.374441 0.007630 3.234595 5 1 0 1.973665 -0.885778 1.827393 6 1 0 1.973125 0.883756 1.815983 7 1 0 -0.554671 0.876468 1.893751 8 1 0 -0.553737 -0.880079 1.898770 9 6 0 -1.405152 -0.015159 -0.617453 10 1 0 -1.951992 -0.917808 -0.304195 11 1 0 -1.976275 0.839454 -0.223139 12 6 0 -1.375360 0.065670 -2.142838 13 6 0 -2.635612 0.268706 -2.823100 14 6 0 -2.633943 0.306892 -4.330025 15 1 0 -3.641263 0.403132 -4.741500 16 1 0 -2.039267 1.175423 -4.647817 17 1 0 -2.164474 -0.588217 -4.749757 18 1 0 -3.310712 0.980955 -2.354158 19 1 0 -0.812712 -0.771697 -2.581214 20 1 0 0.532612 0.876423 -0.381573 21 1 0 0.559417 -0.882191 -0.358616 22 1 0 -0.703577 1.044874 -2.441407 23 8 0 0.140703 2.239851 -2.693169 24 6 0 -0.757863 3.268769 -2.612724 25 1 0 -0.571190 3.987434 -1.775662 26 1 0 -0.811628 3.905264 -3.531668 27 1 0 -1.817516 2.929060 -2.455466 28 35 0 -4.097452 -1.523894 -2.390534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533144 0.000000 3 C 2.560509 1.532480 0.000000 4 H 3.514928 2.187780 1.096493 0.000000 5 H 2.831111 2.182908 1.097337 1.771289 0.000000 6 H 2.825554 2.182113 1.097252 1.771575 1.769571 7 H 2.160847 1.099771 2.162134 2.504838 3.082595 8 H 2.162839 1.099859 2.162933 2.508053 2.528416 9 C 1.534017 2.568525 3.937575 4.750256 4.260475 10 H 2.175644 2.832095 4.253747 4.944151 4.467155 11 H 2.159651 2.774152 4.210434 4.886221 4.773168 12 C 2.546674 3.925123 5.106532 6.039997 5.280526 13 C 3.871160 5.098274 6.405718 7.269413 6.648711 14 C 5.077247 6.434708 7.633236 8.566223 7.782436 15 H 5.991629 7.265555 8.543005 9.430366 8.737223 16 H 5.210444 6.614118 7.701428 8.668885 7.891800 17 H 5.251800 6.670746 7.781535 8.753790 7.776351 18 H 4.179437 5.199394 6.588059 7.357457 6.992474 19 H 2.812473 4.263612 5.272656 6.262158 5.216582 20 H 1.098258 2.173213 2.807568 3.813155 3.171989 21 H 1.101316 2.160129 2.781087 3.790410 2.603602 22 H 2.748646 4.169833 5.149860 6.132784 5.396082 23 O 3.508544 4.786365 5.473801 6.453163 5.793512 24 C 4.255952 5.334986 6.159610 7.026584 6.666044 25 H 4.406057 5.214663 5.926822 6.687824 6.573164 26 H 5.330628 6.448239 7.233148 8.108808 7.709181 27 H 4.234942 5.272871 6.330660 7.148436 6.875239 28 Br 4.980433 5.873027 7.289546 7.995577 7.420010 6 7 8 9 10 6 H 0.000000 7 H 2.529002 0.000000 8 H 3.082694 1.756554 0.000000 9 C 4.259391 2.797224 2.793630 0.000000 10 H 4.811167 3.162736 2.609520 1.100881 0.000000 11 H 4.444968 2.550206 3.079433 1.100922 1.759298 12 C 5.249179 4.198211 4.231324 1.527816 2.163409 13 C 6.568093 5.191183 5.286773 2.541554 2.867060 14 C 7.702679 6.586591 6.673383 3.923881 4.262893 15 H 8.645978 7.333325 7.434557 4.709876 4.928306 16 H 7.613479 6.714574 7.020661 4.250109 4.822477 17 H 7.899074 6.990921 6.847085 4.240390 4.462824 18 H 6.731898 5.064722 5.399236 2.763973 3.107051 19 H 5.462303 4.775809 4.488772 2.186251 2.550318 20 H 2.627620 2.521762 3.076592 2.146040 3.065698 21 H 3.137837 3.067121 2.516925 2.162931 2.512251 22 H 5.031508 4.340983 4.750267 2.223215 3.158850 23 O 5.052644 4.835514 5.594829 3.432686 4.478546 24 C 5.723638 5.106144 6.132551 3.896700 4.927745 25 H 5.385747 4.810715 6.098724 4.249434 5.304076 26 H 6.744015 6.218908 7.242629 4.920837 5.914307 27 H 6.066094 4.972283 5.921659 3.495248 4.409585 28 Br 7.768106 6.055422 5.600941 3.559295 3.053383 11 12 13 14 15 11 H 0.000000 12 C 2.155246 0.000000 13 C 2.742313 1.446449 0.000000 14 C 4.193169 2.534957 1.507410 0.000000 15 H 4.835096 3.464281 2.170176 1.092368 0.000000 16 H 4.437862 2.819086 2.123053 1.099535 1.780899 17 H 4.750152 2.801125 2.160624 1.094439 1.778693 18 H 2.518330 2.151276 1.087642 2.194637 2.478416 19 H 3.083863 1.099969 2.112798 2.745647 3.748035 20 H 2.514157 2.720244 4.045741 5.093300 6.054271 21 H 3.067923 2.797365 4.196005 5.232930 6.205437 22 H 2.565672 1.224449 2.116810 2.799608 3.785797 23 O 3.541717 2.707097 3.407377 3.756899 4.676801 24 C 3.618869 3.295745 3.545501 3.904038 4.588851 25 H 3.780789 4.020166 4.380400 4.932150 5.573936 26 H 4.658536 4.121786 4.129593 4.111750 4.662130 27 H 3.061852 2.914144 2.807476 3.325100 3.864236 28 Br 3.844790 3.161938 2.353190 3.042247 3.073855 16 17 18 19 20 16 H 0.000000 17 H 1.771016 0.000000 18 H 2.629689 3.084649 0.000000 19 H 3.092986 2.561934 3.059959 0.000000 20 H 4.990470 5.338584 4.321245 3.060166 0.000000 21 H 5.420718 5.175725 4.736180 2.614362 1.758968 22 H 2.582509 3.182716 2.609377 1.825208 2.408206 23 O 3.115433 4.188241 3.689446 3.160847 2.712195 24 C 3.188368 4.628370 3.437730 4.040961 3.516629 25 H 4.279243 5.685101 4.108352 4.832864 3.583330 26 H 3.194513 4.848227 4.022877 4.772560 4.572085 27 H 2.816171 4.213715 2.456626 3.836802 3.746658 28 Br 4.076490 3.190271 2.625748 3.375156 5.588822 21 22 23 24 25 21 H 0.000000 22 H 3.105922 0.000000 23 O 3.920792 1.484643 0.000000 24 C 4.903743 2.231144 1.368417 0.000000 25 H 5.196108 3.019835 2.098251 1.118927 0.000000 26 H 5.904892 3.063034 2.093709 1.119141 1.774294 27 H 4.957038 2.188884 2.089529 1.123831 1.770767 28 Br 5.121221 4.256705 5.676207 5.845668 6.571706 26 27 28 26 H 0.000000 27 H 1.767200 0.000000 28 Br 6.447836 5.003112 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -2.352792 -0.635105 0.371535 2 6 0 -3.275229 -1.603537 -0.377984 3 6 0 -4.688338 -1.672245 0.210995 4 1 0 -5.324946 -2.367853 -0.348607 5 1 0 -4.665668 -2.007831 1.255513 6 1 0 -5.172124 -0.687594 0.191625 7 1 0 -3.334847 -1.302161 -1.433974 8 1 0 -2.828613 -2.608630 -0.374565 9 6 0 -0.933059 -0.563512 -0.205041 10 1 0 -0.452227 -1.552669 -0.157006 11 1 0 -0.993034 -0.305297 -1.273572 12 6 0 -0.061626 0.468101 0.509520 13 6 0 1.226656 0.769965 -0.074795 14 6 0 2.120307 1.752025 0.638808 15 1 0 3.089690 1.860620 0.147104 16 1 0 1.616492 2.729329 0.643726 17 1 0 2.283001 1.457321 1.680190 18 1 0 1.240552 0.852287 -1.159228 19 1 0 0.026143 0.248683 1.583803 20 1 0 -2.776353 0.378141 0.361564 21 1 0 -2.299565 -0.935480 1.429759 22 1 0 -0.666532 1.532453 0.486753 23 8 0 -1.490644 2.765526 0.419410 24 6 0 -1.168743 3.279122 -0.807441 25 1 0 -2.019607 3.324217 -1.532696 26 1 0 -0.761018 4.320912 -0.777268 27 1 0 -0.375767 2.692806 -1.346346 28 35 0 2.575329 -1.157781 -0.123590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8573023 0.3911329 0.2818249 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 785.6941110793 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522417/Gau-22791.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.000708 0.000101 -0.002155 Ang= -0.26 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13893312. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1375 935. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1767 490. Error on total polarization charges = 0.01210 SCF Done: E(RB3LYP) = -2962.70035200 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 201 NOA= 55 NOB= 55 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.19701425D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=218439523. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.23D-15 1.15D-09 XBig12= 2.15D+02 1.19D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.23D-15 1.15D-09 XBig12= 3.34D+01 1.28D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 6.20D-01 1.24D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.28D-03 4.08D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.11D-06 9.48D-05. 35 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 7.44D-10 2.22D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 4.50D-13 5.67D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.35D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 459 with 87 vectors. Isotropic polarizability for W= 0.000000 176.11 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014118 0.000004942 -0.000006207 2 6 0.000000351 -0.000007361 -0.000004829 3 6 0.000001323 -0.000005228 -0.000001781 4 1 0.000004940 -0.000005779 -0.000002251 5 1 0.000003421 -0.000003415 -0.000005052 6 1 0.000003079 -0.000002875 -0.000002313 7 1 0.000002030 -0.000004253 0.000000974 8 1 0.000002880 -0.000005716 0.000001122 9 6 -0.000002677 -0.000004034 0.000003445 10 1 0.000004357 -0.000002307 0.000007854 11 1 -0.000000142 0.000000127 0.000001654 12 6 -0.000067839 -0.000093320 0.000037737 13 6 0.000025331 0.000035137 0.000001531 14 6 0.000006662 0.000013995 -0.000027403 15 1 -0.000005484 -0.000002971 0.000003275 16 1 -0.000043530 -0.000021328 0.000043298 17 1 -0.000004279 0.000000564 -0.000004997 18 1 0.000001577 0.000007843 0.000006470 19 1 0.000009125 0.000010478 -0.000001083 20 1 0.000066501 -0.000010134 0.000134336 21 1 0.000000210 -0.000006010 -0.000001565 22 1 0.000075076 0.000063479 -0.000043323 23 8 -0.000027823 0.000076569 -0.000121278 24 6 -0.000012217 -0.000037566 -0.000057775 25 1 -0.000005903 -0.000000399 0.000007710 26 1 -0.000015696 0.000017523 0.000028536 27 1 -0.000004464 0.000000099 0.000009103 28 35 -0.000030924 -0.000018060 -0.000007186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134336 RMS 0.000032037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000440016 RMS 0.000080973 Search for a saddle point. Step number 2 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.02152 0.00204 0.00223 0.00265 0.00280 Eigenvalues --- 0.00312 0.00415 0.00582 0.00857 0.01653 Eigenvalues --- 0.02477 0.02889 0.03229 0.03536 0.03662 Eigenvalues --- 0.03972 0.03992 0.04014 0.04064 0.04375 Eigenvalues --- 0.04631 0.04713 0.04721 0.04890 0.05426 Eigenvalues --- 0.05764 0.06529 0.07005 0.07241 0.07497 Eigenvalues --- 0.09130 0.09505 0.09551 0.09665 0.10199 Eigenvalues --- 0.11506 0.11922 0.12478 0.12582 0.12702 Eigenvalues --- 0.13223 0.13487 0.13605 0.13955 0.14923 Eigenvalues --- 0.15599 0.16114 0.17042 0.18137 0.18884 Eigenvalues --- 0.18951 0.19723 0.20840 0.22839 0.26574 Eigenvalues --- 0.27066 0.27799 0.28022 0.28414 0.29549 Eigenvalues --- 0.30970 0.31289 0.32030 0.32203 0.32377 Eigenvalues --- 0.32703 0.33229 0.33259 0.33263 0.33326 Eigenvalues --- 0.33515 0.33713 0.34308 0.34476 0.35058 Eigenvalues --- 0.35745 0.37939 0.42922 Eigenvectors required to have negative eigenvalues: R23 R19 R16 D40 R14 1 -0.68592 0.53193 0.30322 0.12903 -0.12154 D38 A36 D54 D52 D53 1 -0.10486 -0.08701 0.08587 0.08274 0.08073 RFO step: Lambda0=1.978889511D-08 Lambda=-8.12875426D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00889876 RMS(Int)= 0.00001253 Iteration 2 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89722 0.00001 0.00000 0.00011 0.00011 2.89733 R2 2.89887 0.00010 0.00000 -0.00006 -0.00006 2.89881 R3 2.07541 -0.00002 0.00000 0.00003 0.00003 2.07543 R4 2.08119 0.00000 0.00000 -0.00004 -0.00004 2.08114 R5 2.89597 -0.00001 0.00000 -0.00004 -0.00004 2.89593 R6 2.07827 0.00000 0.00000 -0.00001 -0.00001 2.07825 R7 2.07843 0.00001 0.00000 -0.00002 -0.00002 2.07841 R8 2.07207 0.00000 0.00000 -0.00001 -0.00001 2.07206 R9 2.07367 0.00000 0.00000 -0.00001 -0.00001 2.07366 R10 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07350 R11 2.08036 0.00000 0.00000 0.00001 0.00001 2.08037 R12 2.08044 0.00000 0.00000 -0.00001 -0.00001 2.08044 R13 2.88715 0.00016 0.00000 0.00003 0.00003 2.88718 R14 2.73339 0.00003 0.00000 0.00031 0.00031 2.73370 R15 2.07864 -0.00000 0.00000 0.00000 0.00000 2.07864 R16 2.31387 0.00016 0.00000 0.00030 0.00030 2.31417 R17 2.84859 -0.00000 0.00000 -0.00007 -0.00007 2.84852 R18 2.05535 0.00000 0.00000 -0.00001 -0.00001 2.05534 R19 4.44689 0.00003 0.00000 0.00030 0.00030 4.44719 R20 2.06428 0.00000 0.00000 -0.00000 -0.00000 2.06427 R21 2.07782 -0.00005 0.00000 -0.00015 -0.00015 2.07767 R22 2.06819 0.00000 0.00000 0.00001 0.00001 2.06820 R23 2.80557 0.00004 0.00000 0.00156 0.00156 2.80712 R24 2.58593 -0.00001 0.00000 -0.00027 -0.00027 2.58566 R25 2.11447 0.00000 0.00000 0.00018 0.00018 2.11464 R26 2.11487 -0.00001 0.00000 -0.00000 -0.00000 2.11487 R27 2.12373 0.00000 0.00000 0.00009 0.00009 2.12383 A1 1.98512 -0.00014 0.00000 -0.00061 -0.00061 1.98451 A2 1.92441 -0.00004 0.00000 -0.00075 -0.00075 1.92366 A3 1.90344 0.00003 0.00000 -0.00004 -0.00004 1.90340 A4 1.88648 0.00016 0.00000 0.00154 0.00154 1.88802 A5 1.90620 0.00001 0.00000 -0.00001 -0.00002 1.90619 A6 1.85354 -0.00002 0.00000 -0.00008 -0.00008 1.85346 A7 1.97711 0.00003 0.00000 0.00016 0.00016 1.97727 A8 1.90597 -0.00001 0.00000 0.00002 0.00002 1.90599 A9 1.90859 -0.00001 0.00000 -0.00026 -0.00026 1.90833 A10 1.90851 0.00000 0.00000 0.00009 0.00009 1.90860 A11 1.90951 -0.00002 0.00000 -0.00003 -0.00003 1.90948 A12 1.84982 0.00000 0.00000 0.00001 0.00001 1.84983 A13 1.94729 -0.00000 0.00000 -0.00009 -0.00009 1.94720 A14 1.93959 -0.00001 0.00000 -0.00004 -0.00004 1.93956 A15 1.93858 0.00000 0.00000 0.00010 0.00010 1.93868 A16 1.87945 0.00000 0.00000 -0.00000 -0.00000 1.87945 A17 1.88000 0.00000 0.00000 -0.00001 -0.00001 1.87999 A18 1.87585 0.00000 0.00000 0.00004 0.00004 1.87589 A19 1.92399 -0.00018 0.00000 -0.00090 -0.00090 1.92309 A20 1.90216 -0.00009 0.00000 0.00010 0.00010 1.90226 A21 1.96450 0.00044 0.00000 0.00137 0.00137 1.96587 A22 1.85135 0.00007 0.00000 -0.00008 -0.00008 1.85127 A23 1.91470 -0.00016 0.00000 -0.00076 -0.00076 1.91394 A24 1.90355 -0.00010 0.00000 0.00020 0.00020 1.90375 A25 2.04878 -0.00013 0.00000 -0.00082 -0.00082 2.04796 A26 1.94722 -0.00004 0.00000 -0.00014 -0.00014 1.94709 A27 1.87178 0.00032 0.00000 0.00225 0.00225 1.87403 A28 1.94453 0.00010 0.00000 -0.00014 -0.00014 1.94439 A29 1.82460 -0.00020 0.00000 -0.00081 -0.00081 1.82379 A30 1.80388 -0.00003 0.00000 -0.00015 -0.00015 1.80372 A31 2.06319 0.00002 0.00000 0.00010 0.00010 2.06330 A32 2.01523 -0.00002 0.00000 -0.00003 -0.00003 2.01521 A33 1.92609 0.00003 0.00000 0.00001 0.00001 1.92610 A34 1.99887 -0.00001 0.00000 -0.00000 -0.00000 1.99886 A35 1.77598 -0.00003 0.00000 -0.00006 -0.00006 1.77592 A36 1.60481 0.00000 0.00000 -0.00008 -0.00008 1.60473 A37 1.95818 0.00000 0.00000 -0.00000 -0.00000 1.95818 A38 1.88551 -0.00004 0.00000 -0.00038 -0.00038 1.88513 A39 1.94244 0.00002 0.00000 0.00007 0.00007 1.94251 A40 1.89681 0.00001 0.00000 0.00015 0.00015 1.89697 A41 1.89986 -0.00001 0.00000 0.00003 0.00003 1.89989 A42 1.87884 0.00002 0.00000 0.00013 0.00013 1.87898 A43 1.79447 -0.00008 0.00000 -0.00058 -0.00058 1.79389 A44 2.00134 -0.00002 0.00000 0.00006 0.00006 2.00139 A45 1.99425 0.00004 0.00000 0.00029 0.00029 1.99453 A46 1.98241 -0.00001 0.00000 0.00012 0.00012 1.98253 A47 1.83071 -0.00002 0.00000 -0.00015 -0.00015 1.83056 A48 1.82014 -0.00001 0.00000 -0.00023 -0.00023 1.81991 A49 1.81473 -0.00000 0.00000 -0.00015 -0.00015 1.81458 A50 3.06508 0.00040 0.00000 0.00448 0.00448 3.06956 A51 3.15167 0.00012 0.00000 0.00120 0.00119 3.15286 D1 3.13642 -0.00006 0.00000 -0.00123 -0.00123 3.13518 D2 -1.01523 -0.00004 0.00000 -0.00099 -0.00099 -1.01622 D3 1.00169 -0.00005 0.00000 -0.00112 -0.00112 1.00057 D4 -1.02459 0.00002 0.00000 -0.00021 -0.00021 -1.02480 D5 1.10695 0.00003 0.00000 0.00002 0.00002 1.10698 D6 3.12387 0.00003 0.00000 -0.00010 -0.00010 3.12377 D7 1.00422 -0.00000 0.00000 -0.00077 -0.00077 1.00346 D8 3.13576 0.00001 0.00000 -0.00053 -0.00053 3.13524 D9 -1.13051 0.00000 0.00000 -0.00065 -0.00065 -1.13116 D10 -1.05626 0.00004 0.00000 0.00519 0.00519 -1.05106 D11 0.96893 -0.00003 0.00000 0.00465 0.00465 0.97358 D12 3.08302 0.00007 0.00000 0.00587 0.00587 3.08890 D13 3.08380 0.00008 0.00000 0.00543 0.00543 3.08923 D14 -1.17420 0.00001 0.00000 0.00489 0.00489 -1.16932 D15 0.93989 0.00010 0.00000 0.00611 0.00611 0.94600 D16 1.07441 0.00000 0.00000 0.00471 0.00471 1.07912 D17 3.09960 -0.00007 0.00000 0.00417 0.00417 3.10376 D18 -1.06949 0.00002 0.00000 0.00539 0.00539 -1.06411 D19 3.13634 0.00001 0.00000 0.00018 0.00018 3.13652 D20 -1.04899 0.00000 0.00000 0.00010 0.00010 -1.04889 D21 1.03847 0.00000 0.00000 0.00019 0.00019 1.03866 D22 1.00621 -0.00000 0.00000 -0.00001 -0.00001 1.00620 D23 3.10407 -0.00001 0.00000 -0.00010 -0.00010 3.10397 D24 -1.09165 -0.00000 0.00000 -0.00001 -0.00001 -1.09166 D25 -1.01263 0.00000 0.00000 -0.00006 -0.00006 -1.01269 D26 1.08523 -0.00000 0.00000 -0.00015 -0.00015 1.08508 D27 -3.11049 0.00000 0.00000 -0.00006 -0.00006 -3.11055 D28 -2.98079 -0.00004 0.00000 -0.00553 -0.00553 -2.98632 D29 1.02808 -0.00003 0.00000 -0.00440 -0.00440 1.02368 D30 -0.93549 -0.00015 0.00000 -0.00540 -0.00540 -0.94089 D31 1.15328 -0.00001 0.00000 -0.00476 -0.00476 1.14852 D32 -1.12103 0.00000 0.00000 -0.00363 -0.00363 -1.12466 D33 -3.08460 -0.00011 0.00000 -0.00464 -0.00464 -3.08924 D34 -0.86749 0.00006 0.00000 -0.00436 -0.00436 -0.87185 D35 3.14138 0.00007 0.00000 -0.00323 -0.00323 3.13815 D36 1.17781 -0.00005 0.00000 -0.00424 -0.00423 1.17357 D37 -3.10782 0.00008 0.00000 0.00052 0.00052 -3.10730 D38 0.71431 0.00009 0.00000 0.00041 0.00041 0.71472 D39 -1.07510 0.00008 0.00000 0.00052 0.00052 -1.07458 D40 -0.83226 0.00000 0.00000 -0.00061 -0.00061 -0.83287 D41 2.98987 0.00001 0.00000 -0.00071 -0.00071 2.98916 D42 1.20046 -0.00000 0.00000 -0.00061 -0.00061 1.19985 D43 1.10470 -0.00010 0.00000 -0.00126 -0.00127 1.10344 D44 -1.35636 -0.00009 0.00000 -0.00137 -0.00137 -1.35772 D45 3.13743 -0.00010 0.00000 -0.00127 -0.00127 3.13616 D46 -1.47596 0.00009 0.00000 0.00120 0.00120 -1.47476 D47 0.70488 -0.00001 0.00000 0.00103 0.00102 0.70590 D48 2.75970 -0.00009 0.00000 -0.00049 -0.00049 2.75921 D49 3.08027 0.00001 0.00000 -0.00052 -0.00052 3.07975 D50 -1.11246 0.00000 0.00000 -0.00058 -0.00058 -1.11304 D51 0.94661 0.00001 0.00000 -0.00061 -0.00061 0.94600 D52 -0.73572 0.00001 0.00000 -0.00043 -0.00043 -0.73615 D53 1.35474 -0.00001 0.00000 -0.00049 -0.00049 1.35425 D54 -2.86938 -0.00000 0.00000 -0.00052 -0.00052 -2.86990 D55 0.96862 -0.00001 0.00000 -0.00055 -0.00055 0.96807 D56 3.05908 -0.00002 0.00000 -0.00061 -0.00061 3.05847 D57 -1.16504 -0.00002 0.00000 -0.00064 -0.00064 -1.16568 D58 2.02956 -0.00002 0.00000 -0.00269 -0.00269 2.02687 D59 -2.13924 -0.00002 0.00000 -0.00262 -0.00262 -2.14186 D60 -0.06114 0.00001 0.00000 -0.00251 -0.00251 -0.06365 Item Value Threshold Converged? Maximum Force 0.000440 0.000015 NO RMS Force 0.000081 0.000010 NO Maximum Displacement 0.031829 0.000060 NO RMS Displacement 0.008895 0.000040 NO Predicted change in Energy=-4.054478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002024 -0.002545 0.003053 2 6 0 -0.000439 -0.007176 1.536244 3 6 0 1.406183 -0.010078 2.144388 4 1 0 1.371464 -0.008190 3.240325 5 1 0 1.971077 -0.896862 1.830302 6 1 0 1.975207 0.872722 1.826842 7 1 0 -0.552886 0.871529 1.899780 8 1 0 -0.556301 -0.885010 1.896926 9 6 0 -1.401531 -0.008614 -0.615905 10 1 0 -1.951078 -0.909515 -0.302335 11 1 0 -1.970393 0.847804 -0.222244 12 6 0 -1.371808 0.070425 -2.141399 13 6 0 -2.633097 0.270362 -2.821004 14 6 0 -2.632896 0.306227 -4.327948 15 1 0 -3.640799 0.399656 -4.738638 16 1 0 -2.040415 1.175620 -4.647201 17 1 0 -2.161810 -0.588446 -4.746810 18 1 0 -3.308992 0.982162 -2.352534 19 1 0 -0.808544 -0.767120 -2.578646 20 1 0 0.538459 0.878956 -0.372974 21 1 0 0.561324 -0.879739 -0.358279 22 1 0 -0.702013 1.050003 -2.443830 23 8 0 0.136995 2.247424 -2.706237 24 6 0 -0.765485 3.272782 -2.626603 25 1 0 -0.579322 3.995160 -1.792505 26 1 0 -0.824905 3.906047 -3.547428 27 1 0 -1.823310 2.929358 -2.464820 28 35 0 -4.091753 -1.524066 -2.384418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533200 0.000000 3 C 2.560671 1.532460 0.000000 4 H 3.515015 2.187696 1.096489 0.000000 5 H 2.831221 2.182862 1.097334 1.771282 0.000000 6 H 2.825908 2.182165 1.097251 1.771566 1.769592 7 H 2.160904 1.099763 2.162178 2.504814 3.082601 8 H 2.162690 1.099849 2.162889 2.507950 2.528284 9 C 1.533986 2.568035 3.937319 4.749738 4.259977 10 H 2.174963 2.828353 4.250487 4.939849 4.464482 11 H 2.159695 2.775606 4.211671 4.887752 4.774096 12 C 2.547825 3.925778 5.108002 6.041082 5.280619 13 C 3.872162 5.098384 6.406992 7.270062 6.647968 14 C 5.078947 6.435588 7.635793 8.568110 7.782546 15 H 5.992959 7.265802 8.544938 9.431489 8.736423 16 H 5.213875 6.617817 7.707827 8.674987 7.895904 17 H 5.252300 6.669795 7.781626 8.753003 7.773949 18 H 4.181060 5.200760 6.590882 7.359860 6.993281 19 H 2.811897 4.261792 5.271165 6.260099 5.213631 20 H 1.098272 2.172729 2.807211 3.812723 3.171805 21 H 1.101292 2.160130 2.780906 3.790234 2.603379 22 H 2.755133 4.177418 5.159458 6.142369 5.404063 23 O 3.524320 4.806324 5.498702 6.478682 5.816406 24 C 4.269886 5.354691 6.185116 7.053522 6.688700 25 H 4.420819 5.237783 5.956785 6.720250 6.600087 26 H 5.344794 6.468136 7.260204 8.137499 7.733398 27 H 4.244797 5.287211 6.349387 7.168295 6.890966 28 Br 4.977354 5.866123 7.282139 7.986386 7.410477 6 7 8 9 10 6 H 0.000000 7 H 2.529146 0.000000 8 H 3.082705 1.756545 0.000000 9 C 4.259827 2.797056 2.792276 0.000000 10 H 4.808896 3.158539 2.604371 1.100886 0.000000 11 H 4.446025 2.552034 3.081101 1.100919 1.759249 12 C 5.252917 4.200420 4.229182 1.527830 2.162867 13 C 6.572806 5.193696 5.282691 2.541071 2.863731 14 C 7.709538 6.590190 6.669359 3.923601 4.260101 15 H 8.652679 7.336652 7.429348 4.709346 4.924416 16 H 7.624317 6.720727 7.019572 4.249933 4.820128 17 H 7.903343 6.992662 6.841406 4.240119 4.461037 18 H 6.738095 5.068583 5.396439 2.763318 3.102529 19 H 5.463212 4.775650 4.484224 2.186166 2.550932 20 H 2.627447 2.521209 3.076121 2.147174 3.066171 21 H 3.137665 3.067122 2.516955 2.162876 2.513201 22 H 5.043568 4.349832 4.754752 2.225153 3.160043 23 O 5.081107 4.856379 5.610875 3.438933 4.483866 24 C 5.753682 5.128290 6.147626 3.900643 4.929448 25 H 5.419863 4.836398 6.117884 4.253307 5.306426 26 H 6.776760 6.241344 7.257229 4.924520 5.915111 27 H 6.089077 4.989827 5.931235 3.496865 4.407903 28 Br 7.764491 6.051183 5.589072 3.558304 3.048809 11 12 13 14 15 11 H 0.000000 12 C 2.155406 0.000000 13 C 2.743386 1.446612 0.000000 14 C 4.193926 2.535141 1.507370 0.000000 15 H 4.836208 3.464443 2.170139 1.092366 0.000000 16 H 4.437636 2.819137 2.122678 1.099455 1.780930 17 H 4.750910 2.801139 2.160646 1.094444 1.778713 18 H 2.519530 2.151400 1.087639 2.194596 2.478488 19 H 3.083910 1.099970 2.112841 2.745977 3.748146 20 H 2.513568 2.725834 4.052407 5.101698 6.062586 21 H 3.067980 2.796306 4.194290 5.231427 6.203405 22 H 2.566147 1.224607 2.116408 2.798466 3.784912 23 O 3.545453 2.708293 3.405195 3.751064 4.670827 24 C 3.621223 3.295169 3.541227 3.896440 4.580718 25 H 3.782413 4.019118 4.376062 4.924821 5.565968 26 H 4.660670 4.121652 4.124980 4.103260 4.652206 27 H 3.063274 2.912379 2.802299 3.317754 3.856541 28 Br 3.847198 3.162209 2.353350 3.042293 3.073502 16 17 18 19 20 16 H 0.000000 17 H 1.771041 0.000000 18 H 2.629109 3.084703 0.000000 19 H 3.093649 2.562067 3.059960 0.000000 20 H 5.000762 5.345574 4.328070 3.064143 0.000000 21 H 5.421107 5.172960 4.735301 2.611370 1.758904 22 H 2.581074 3.181075 2.609459 1.825229 2.420015 23 O 3.107606 4.182176 3.687929 3.161930 2.734593 24 C 3.179049 4.621048 3.433872 4.040416 3.536880 25 H 4.270116 5.678172 4.104009 4.832171 3.602115 26 H 3.184682 4.840072 4.018403 4.772557 4.593388 27 H 2.808117 4.206781 2.451822 3.834926 3.762702 28 Br 4.076332 3.190762 2.625816 3.374930 5.591000 21 22 23 24 25 21 H 0.000000 22 H 3.109573 0.000000 23 O 3.933460 1.485466 0.000000 24 C 4.914178 2.231184 1.368273 0.000000 25 H 5.207948 3.018813 2.098238 1.119021 0.000000 26 H 5.915746 3.064315 2.093773 1.119140 1.774263 27 H 4.963186 2.188544 2.089525 1.123881 1.770720 28 Br 5.115812 4.256724 5.675387 5.842299 6.568820 26 27 28 26 H 0.000000 27 H 1.767138 0.000000 28 Br 6.442905 4.998528 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -2.356979 -0.628575 0.369612 2 6 0 -3.278119 -1.599527 -0.378357 3 6 0 -4.690462 -1.671202 0.212052 4 1 0 -5.325876 -2.368741 -0.346496 5 1 0 -4.665931 -2.006088 1.256750 6 1 0 -5.176711 -0.687769 0.192514 7 1 0 -3.339395 -1.299054 -1.434501 8 1 0 -2.829099 -2.603536 -0.374607 9 6 0 -0.937815 -0.556063 -0.208166 10 1 0 -0.458446 -1.546093 -0.163488 11 1 0 -0.998618 -0.294818 -1.275910 12 6 0 -0.063033 0.471423 0.508279 13 6 0 1.227497 0.767056 -0.074660 14 6 0 2.125498 1.744163 0.640197 15 1 0 3.096071 1.847604 0.149734 16 1 0 1.626689 2.723944 0.644361 17 1 0 2.285263 1.448551 1.681781 18 1 0 1.242891 0.849739 -1.159042 19 1 0 0.022775 0.250444 1.582402 20 1 0 -2.783351 0.383499 0.358911 21 1 0 -2.302567 -0.927785 1.428082 22 1 0 -0.661250 1.539748 0.486379 23 8 0 -1.472250 2.782517 0.419944 24 6 0 -1.144190 3.292895 -0.806458 25 1 0 -1.993653 3.345299 -1.533006 26 1 0 -0.727282 4.331044 -0.776290 27 1 0 -0.355748 2.699457 -1.344323 28 35 0 2.566510 -1.167617 -0.123080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8520743 0.3922814 0.2818485 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 785.6159037877 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522417/Gau-22791.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000158 0.000120 0.001802 Ang= -0.21 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13906227. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1822 158. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2153 2013. Error on total polarization charges = 0.01209 SCF Done: E(RB3LYP) = -2962.70035590 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 201 NOA= 55 NOB= 55 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.19701563D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=218439523. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.23D-15 1.15D-09 XBig12= 2.13D+02 1.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.23D-15 1.15D-09 XBig12= 3.31D+01 1.27D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 6.14D-01 1.24D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.26D-03 4.00D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.10D-06 9.40D-05. 35 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 7.35D-10 2.20D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 4.44D-13 5.62D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.30D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 459 with 87 vectors. Isotropic polarizability for W= 0.000000 176.09 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003341 0.000001592 -0.000003385 2 6 0.000003581 -0.000003493 -0.000001764 3 6 0.000004868 -0.000001474 -0.000003891 4 1 0.000006155 -0.000003609 -0.000003530 5 1 0.000005291 -0.000001239 -0.000005542 6 1 0.000003203 -0.000001453 -0.000003145 7 1 0.000003726 -0.000003551 -0.000000025 8 1 0.000005384 -0.000003507 -0.000002204 9 6 0.000004909 -0.000000948 -0.000001791 10 1 0.000000943 -0.000004513 -0.000001705 11 1 0.000000026 -0.000002537 0.000000326 12 6 -0.000001349 0.000000640 -0.000002196 13 6 -0.000000661 0.000002734 0.000000205 14 6 -0.000004952 0.000001231 0.000002419 15 1 -0.000006279 0.000002113 0.000001759 16 1 -0.000007949 0.000003921 -0.000002540 17 1 -0.000001970 0.000003663 0.000000005 18 1 -0.000002937 -0.000000723 0.000003578 19 1 -0.000001179 0.000000897 -0.000002581 20 1 0.000003217 0.000007494 -0.000029890 21 1 0.000002234 -0.000000462 -0.000003813 22 1 -0.000001848 0.000007212 -0.000003188 23 8 -0.000006295 -0.000007019 0.000037812 24 6 -0.000001567 0.000000964 0.000004150 25 1 -0.000003147 0.000000252 0.000004810 26 1 -0.000007353 0.000003894 0.000004437 27 1 -0.000003464 0.000000299 0.000003724 28 35 0.000004074 -0.000002379 0.000007964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037812 RMS 0.000006378 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097133 RMS 0.000014435 Search for a saddle point. Step number 3 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.02144 0.00204 0.00225 0.00266 0.00281 Eigenvalues --- 0.00324 0.00433 0.00596 0.00872 0.01660 Eigenvalues --- 0.02535 0.02924 0.03233 0.03542 0.03662 Eigenvalues --- 0.03974 0.03991 0.04015 0.04073 0.04380 Eigenvalues --- 0.04665 0.04713 0.04721 0.04931 0.05564 Eigenvalues --- 0.05782 0.06606 0.07022 0.07259 0.07511 Eigenvalues --- 0.09172 0.09530 0.09590 0.09668 0.10249 Eigenvalues --- 0.11554 0.11994 0.12479 0.12589 0.12710 Eigenvalues --- 0.13315 0.13482 0.13646 0.13973 0.15025 Eigenvalues --- 0.15760 0.16116 0.17028 0.18122 0.18874 Eigenvalues --- 0.18987 0.19796 0.20925 0.22878 0.26568 Eigenvalues --- 0.27056 0.27801 0.28013 0.28435 0.29576 Eigenvalues --- 0.30980 0.31353 0.32029 0.32216 0.32389 Eigenvalues --- 0.32703 0.33253 0.33270 0.33282 0.33332 Eigenvalues --- 0.33528 0.33700 0.34307 0.34477 0.35055 Eigenvalues --- 0.35745 0.37949 0.42946 Eigenvectors required to have negative eigenvalues: R23 R19 R16 D40 R14 1 -0.68626 0.53165 0.30330 0.12907 -0.12144 D38 A36 D54 D52 D53 1 -0.10382 -0.08718 0.08588 0.08281 0.08092 RFO step: Lambda0=3.582883218D-09 Lambda=-3.24070398D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138278 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89733 0.00000 0.00000 0.00001 0.00001 2.89734 R2 2.89881 -0.00001 0.00000 0.00000 0.00000 2.89881 R3 2.07543 0.00002 0.00000 0.00002 0.00002 2.07545 R4 2.08114 0.00000 0.00000 0.00001 0.00001 2.08115 R5 2.89593 -0.00000 0.00000 -0.00001 -0.00001 2.89592 R6 2.07825 0.00000 0.00000 0.00000 0.00000 2.07826 R7 2.07841 -0.00000 0.00000 0.00001 0.00001 2.07842 R8 2.07206 0.00000 0.00000 0.00000 0.00000 2.07207 R9 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 R10 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07350 R11 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 R12 2.08044 0.00000 0.00000 0.00000 0.00000 2.08044 R13 2.88718 -0.00003 0.00000 0.00001 0.00001 2.88719 R14 2.73370 0.00000 0.00000 0.00006 0.00006 2.73376 R15 2.07864 0.00000 0.00000 0.00000 0.00000 2.07864 R16 2.31417 -0.00001 0.00000 -0.00022 -0.00022 2.31395 R17 2.84852 0.00001 0.00000 0.00002 0.00002 2.84854 R18 2.05534 0.00000 0.00000 0.00001 0.00001 2.05535 R19 4.44719 -0.00000 0.00000 -0.00035 -0.00035 4.44684 R20 2.06427 0.00000 0.00000 0.00001 0.00001 2.06428 R21 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 R22 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R23 2.80712 -0.00002 0.00000 0.00022 0.00022 2.80734 R24 2.58566 -0.00001 0.00000 -0.00002 -0.00002 2.58564 R25 2.11464 -0.00000 0.00000 0.00000 0.00000 2.11464 R26 2.11487 0.00000 0.00000 0.00002 0.00002 2.11489 R27 2.12383 -0.00000 0.00000 0.00001 0.00001 2.12383 A1 1.98451 -0.00001 0.00000 -0.00013 -0.00013 1.98438 A2 1.92366 0.00001 0.00000 0.00018 0.00018 1.92384 A3 1.90340 0.00000 0.00000 0.00001 0.00001 1.90341 A4 1.88802 -0.00001 0.00000 -0.00012 -0.00012 1.88790 A5 1.90619 0.00000 0.00000 0.00001 0.00001 1.90620 A6 1.85346 -0.00000 0.00000 0.00006 0.00006 1.85352 A7 1.97727 0.00001 0.00000 0.00008 0.00008 1.97735 A8 1.90599 -0.00000 0.00000 -0.00002 -0.00002 1.90597 A9 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90832 A10 1.90860 -0.00000 0.00000 -0.00001 -0.00001 1.90859 A11 1.90948 -0.00000 0.00000 -0.00002 -0.00002 1.90946 A12 1.84983 0.00000 0.00000 -0.00002 -0.00002 1.84981 A13 1.94720 -0.00000 0.00000 -0.00001 -0.00001 1.94718 A14 1.93956 0.00000 0.00000 0.00000 0.00000 1.93956 A15 1.93868 -0.00000 0.00000 0.00001 0.00001 1.93868 A16 1.87945 0.00000 0.00000 -0.00001 -0.00001 1.87944 A17 1.87999 0.00000 0.00000 0.00000 0.00000 1.87999 A18 1.87589 0.00000 0.00000 0.00001 0.00001 1.87590 A19 1.92309 0.00002 0.00000 0.00008 0.00008 1.92317 A20 1.90226 0.00001 0.00000 -0.00003 -0.00003 1.90223 A21 1.96587 -0.00005 0.00000 0.00002 0.00002 1.96588 A22 1.85127 -0.00001 0.00000 -0.00000 -0.00000 1.85127 A23 1.91394 0.00002 0.00000 0.00002 0.00002 1.91396 A24 1.90375 0.00001 0.00000 -0.00009 -0.00009 1.90366 A25 2.04796 0.00001 0.00000 -0.00013 -0.00013 2.04783 A26 1.94709 0.00001 0.00000 0.00002 0.00002 1.94711 A27 1.87403 -0.00006 0.00000 -0.00053 -0.00053 1.87350 A28 1.94439 -0.00002 0.00000 -0.00003 -0.00003 1.94436 A29 1.82379 0.00005 0.00000 0.00050 0.00050 1.82429 A30 1.80372 0.00001 0.00000 0.00023 0.00023 1.80395 A31 2.06330 0.00001 0.00000 0.00013 0.00013 2.06343 A32 2.01521 -0.00000 0.00000 -0.00003 -0.00003 2.01517 A33 1.92610 -0.00002 0.00000 -0.00019 -0.00019 1.92591 A34 1.99886 -0.00001 0.00000 -0.00008 -0.00008 1.99878 A35 1.77592 0.00001 0.00000 0.00004 0.00004 1.77596 A36 1.60473 0.00000 0.00000 0.00011 0.00011 1.60484 A37 1.95818 -0.00000 0.00000 -0.00003 -0.00003 1.95815 A38 1.88513 0.00001 0.00000 0.00012 0.00012 1.88525 A39 1.94251 -0.00000 0.00000 0.00001 0.00001 1.94252 A40 1.89697 -0.00000 0.00000 -0.00013 -0.00013 1.89683 A41 1.89989 0.00000 0.00000 0.00001 0.00001 1.89990 A42 1.87898 -0.00000 0.00000 0.00002 0.00002 1.87899 A43 1.79389 0.00001 0.00000 -0.00006 -0.00006 1.79383 A44 2.00139 -0.00000 0.00000 -0.00001 -0.00001 2.00139 A45 1.99453 0.00000 0.00000 0.00004 0.00004 1.99457 A46 1.98253 -0.00000 0.00000 -0.00001 -0.00001 1.98253 A47 1.83056 0.00000 0.00000 -0.00003 -0.00003 1.83053 A48 1.81991 0.00000 0.00000 -0.00001 -0.00001 1.81991 A49 1.81458 -0.00000 0.00000 0.00000 0.00000 1.81458 A50 3.06956 -0.00010 0.00000 -0.00147 -0.00147 3.06809 A51 3.15286 -0.00000 0.00000 0.00018 0.00018 3.15304 D1 3.13518 0.00000 0.00000 -0.00029 -0.00029 3.13489 D2 -1.01622 0.00000 0.00000 -0.00027 -0.00027 -1.01649 D3 1.00057 0.00000 0.00000 -0.00031 -0.00031 1.00026 D4 -1.02480 -0.00000 0.00000 -0.00040 -0.00040 -1.02520 D5 1.10698 -0.00000 0.00000 -0.00037 -0.00037 1.10660 D6 3.12377 -0.00001 0.00000 -0.00042 -0.00042 3.12335 D7 1.00346 0.00000 0.00000 -0.00022 -0.00022 1.00324 D8 3.13524 0.00000 0.00000 -0.00020 -0.00020 3.13504 D9 -1.13116 0.00000 0.00000 -0.00024 -0.00024 -1.13140 D10 -1.05106 -0.00001 0.00000 -0.00072 -0.00072 -1.05178 D11 0.97358 0.00000 0.00000 -0.00070 -0.00070 0.97288 D12 3.08890 -0.00001 0.00000 -0.00082 -0.00082 3.08808 D13 3.08923 -0.00001 0.00000 -0.00078 -0.00078 3.08845 D14 -1.16932 -0.00000 0.00000 -0.00075 -0.00075 -1.17007 D15 0.94600 -0.00002 0.00000 -0.00087 -0.00087 0.94513 D16 1.07912 -0.00000 0.00000 -0.00079 -0.00079 1.07833 D17 3.10376 0.00001 0.00000 -0.00077 -0.00077 3.10299 D18 -1.06411 -0.00001 0.00000 -0.00089 -0.00089 -1.06499 D19 3.13652 -0.00000 0.00000 -0.00006 -0.00006 3.13646 D20 -1.04889 -0.00000 0.00000 -0.00007 -0.00007 -1.04897 D21 1.03866 -0.00000 0.00000 -0.00005 -0.00005 1.03861 D22 1.00620 -0.00000 0.00000 -0.00007 -0.00007 1.00613 D23 3.10397 -0.00000 0.00000 -0.00009 -0.00009 3.10388 D24 -1.09166 -0.00000 0.00000 -0.00007 -0.00007 -1.09173 D25 -1.01269 0.00000 0.00000 -0.00003 -0.00003 -1.01272 D26 1.08508 0.00000 0.00000 -0.00004 -0.00004 1.08504 D27 -3.11055 0.00000 0.00000 -0.00002 -0.00002 -3.11057 D28 -2.98632 0.00000 0.00000 0.00014 0.00014 -2.98618 D29 1.02368 0.00000 0.00000 0.00028 0.00028 1.02397 D30 -0.94089 0.00002 0.00000 0.00030 0.00030 -0.94059 D31 1.14852 -0.00000 0.00000 0.00001 0.00001 1.14853 D32 -1.12466 -0.00000 0.00000 0.00016 0.00016 -1.12451 D33 -3.08924 0.00002 0.00000 0.00017 0.00017 -3.08906 D34 -0.87185 -0.00001 0.00000 0.00005 0.00005 -0.87180 D35 3.13815 -0.00001 0.00000 0.00020 0.00020 3.13835 D36 1.17357 0.00001 0.00000 0.00022 0.00022 1.17379 D37 -3.10730 -0.00001 0.00000 0.00022 0.00022 -3.10708 D38 0.71472 -0.00002 0.00000 0.00022 0.00022 0.71494 D39 -1.07458 -0.00001 0.00000 0.00022 0.00022 -1.07436 D40 -0.83287 -0.00000 0.00000 0.00010 0.00010 -0.83277 D41 2.98916 -0.00001 0.00000 0.00010 0.00010 2.98926 D42 1.19985 0.00000 0.00000 0.00010 0.00010 1.19995 D43 1.10344 0.00003 0.00000 0.00061 0.00061 1.10405 D44 -1.35772 0.00002 0.00000 0.00061 0.00061 -1.35712 D45 3.13616 0.00003 0.00000 0.00060 0.00060 3.13676 D46 -1.47476 -0.00001 0.00000 -0.00066 -0.00066 -1.47542 D47 0.70590 -0.00001 0.00000 -0.00098 -0.00098 0.70492 D48 2.75921 0.00002 0.00000 -0.00033 -0.00033 2.75888 D49 3.07975 -0.00001 0.00000 -0.00101 -0.00101 3.07873 D50 -1.11304 -0.00001 0.00000 -0.00112 -0.00112 -1.11416 D51 0.94600 -0.00001 0.00000 -0.00102 -0.00102 0.94498 D52 -0.73615 -0.00000 0.00000 -0.00100 -0.00100 -0.73714 D53 1.35425 0.00000 0.00000 -0.00110 -0.00110 1.35315 D54 -2.86990 0.00000 0.00000 -0.00100 -0.00100 -2.87090 D55 0.96807 0.00000 0.00000 -0.00088 -0.00088 0.96719 D56 3.05847 0.00000 0.00000 -0.00098 -0.00098 3.05748 D57 -1.16568 0.00000 0.00000 -0.00088 -0.00088 -1.16656 D58 2.02687 -0.00000 0.00000 0.00048 0.00048 2.02736 D59 -2.14186 -0.00000 0.00000 0.00047 0.00047 -2.14139 D60 -0.06365 -0.00000 0.00000 0.00050 0.00050 -0.06316 Item Value Threshold Converged? Maximum Force 0.000097 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.006131 0.000060 NO RMS Displacement 0.001383 0.000040 NO Predicted change in Energy=-1.602438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002081 -0.002665 0.002336 2 6 0 -0.000510 -0.006123 1.535535 3 6 0 1.406008 -0.009239 2.143905 4 1 0 1.371100 -0.006440 3.239837 5 1 0 1.970502 -0.896571 1.830646 6 1 0 1.975535 0.873011 1.825739 7 1 0 -0.552590 0.873122 1.898331 8 1 0 -0.556845 -0.883408 1.896838 9 6 0 -1.401503 -0.008937 -0.616556 10 1 0 -1.951014 -0.909833 -0.302910 11 1 0 -1.970398 0.847491 -0.222961 12 6 0 -1.371887 0.070078 -2.142061 13 6 0 -2.633341 0.270011 -2.821431 14 6 0 -2.633681 0.305614 -4.328393 15 1 0 -3.641824 0.398044 -4.738730 16 1 0 -2.042221 1.175526 -4.648125 17 1 0 -2.161912 -0.588694 -4.747270 18 1 0 -3.309040 0.981977 -2.352918 19 1 0 -0.808782 -0.767547 -2.579362 20 1 0 0.538591 0.878454 -0.374506 21 1 0 0.561181 -0.880284 -0.358288 22 1 0 -0.701919 1.049577 -2.443897 23 8 0 0.137931 2.247164 -2.703496 24 6 0 -0.764462 3.272610 -2.624224 25 1 0 -0.579296 3.994246 -1.789261 26 1 0 -0.822537 3.906704 -3.544579 27 1 0 -1.822568 2.929237 -2.464152 28 35 0 -4.091642 -1.524247 -2.383946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533205 0.000000 3 C 2.560737 1.532455 0.000000 4 H 3.515059 2.187684 1.096491 0.000000 5 H 2.831336 2.182860 1.097334 1.771281 0.000000 6 H 2.825973 2.182166 1.097249 1.771567 1.769596 7 H 2.160893 1.099765 2.162169 2.504766 3.082594 8 H 2.162694 1.099853 2.162870 2.507926 2.528248 9 C 1.533986 2.567934 3.937292 4.749642 4.259942 10 H 2.175019 2.828610 4.250597 4.940002 4.464361 11 H 2.159676 2.775143 4.211432 4.887308 4.773861 12 C 2.547845 3.925709 5.108082 6.041081 5.280944 13 C 3.872139 5.098157 6.406941 7.269866 6.648165 14 C 5.079123 6.435559 7.636025 8.568183 7.783156 15 H 5.993022 7.265598 8.545008 9.431360 8.736757 16 H 5.214795 6.618347 7.708802 8.675699 7.897468 17 H 5.252148 6.669684 7.781653 8.753004 7.774357 18 H 4.180940 5.200267 6.590570 7.359320 6.993190 19 H 2.812064 4.262094 5.271583 6.260531 5.214330 20 H 1.098282 2.172870 2.807634 3.813081 3.172346 21 H 1.101298 2.160143 2.780903 3.790261 2.603436 22 H 2.754430 4.176405 5.158719 6.141450 5.403799 23 O 3.521607 4.802693 5.495151 6.474771 5.813763 24 C 4.267766 5.351383 6.181952 7.049823 6.686401 25 H 4.418498 5.233757 5.953077 6.715755 6.597370 26 H 5.342637 6.464790 7.256713 8.133453 7.730820 27 H 4.243696 5.285237 6.347641 7.166116 6.889810 28 Br 4.976758 5.865526 7.281542 7.985752 7.409882 6 7 8 9 10 6 H 0.000000 7 H 2.529166 0.000000 8 H 3.082695 1.756535 0.000000 9 C 4.259931 2.797022 2.792005 0.000000 10 H 4.809102 3.159110 2.604476 1.100885 0.000000 11 H 4.446145 2.551610 3.080209 1.100921 1.759248 12 C 5.252938 4.200106 4.229200 1.527837 2.162889 13 C 6.572787 5.193209 5.282450 2.541006 2.863660 14 C 7.709744 6.589772 6.669372 3.923639 4.260030 15 H 8.652893 7.336187 7.428996 4.709245 4.924010 16 H 7.625272 6.720605 7.020120 4.250532 4.820574 17 H 7.903132 6.992198 6.841584 4.239946 4.460936 18 H 6.737935 5.067838 5.395801 2.763252 3.102533 19 H 5.463402 4.775684 4.484781 2.186188 2.550916 20 H 2.627911 2.521208 3.076222 2.147095 3.066142 21 H 3.137580 3.067123 2.517059 2.162886 2.512979 22 H 5.042789 4.348376 4.753889 2.224645 3.159644 23 O 5.077308 4.851971 5.607698 3.437320 4.482536 24 C 5.750463 5.124054 6.144558 3.899372 4.928410 25 H 5.416409 4.831197 6.113864 4.251675 5.304794 26 H 6.772947 6.237048 7.254295 4.923492 5.914466 27 H 6.087431 4.987155 5.929296 3.496252 4.407485 28 Br 7.763950 6.050633 5.588433 3.557623 3.048033 11 12 13 14 15 11 H 0.000000 12 C 2.155350 0.000000 13 C 2.743178 1.446646 0.000000 14 C 4.193823 2.535281 1.507382 0.000000 15 H 4.836097 3.464515 2.170130 1.092370 0.000000 16 H 4.437887 2.819879 2.122779 1.099455 1.780848 17 H 4.750651 2.800935 2.160666 1.094445 1.778725 18 H 2.519279 2.151414 1.087644 2.194556 2.478673 19 H 3.083882 1.099971 2.112851 2.746096 3.748013 20 H 2.513752 2.725371 4.052011 5.101439 6.062434 21 H 3.067966 2.796746 4.194666 5.232135 6.203841 22 H 2.565626 1.224492 2.116753 2.799377 3.786000 23 O 3.543613 2.708221 3.406316 3.753897 4.674181 24 C 3.619606 3.295095 3.542202 3.898877 4.584046 25 H 3.780282 4.018925 4.376574 4.926834 5.568762 26 H 4.659348 4.121716 4.126438 4.106392 4.656723 27 H 3.062427 2.912326 2.802941 3.319141 3.858799 28 Br 3.846384 3.161874 2.353168 3.042189 3.072872 16 17 18 19 20 16 H 0.000000 17 H 1.771053 0.000000 18 H 2.628738 3.084774 0.000000 19 H 3.094622 2.561792 3.059967 0.000000 20 H 5.001265 5.344746 4.327712 3.063678 0.000000 21 H 5.422800 5.173338 4.735523 2.612026 1.758958 22 H 2.582807 3.181359 2.609583 1.825298 2.418786 23 O 3.111760 4.184302 3.688524 3.162303 2.730951 24 C 3.182232 4.622755 3.434454 4.040649 3.534283 25 H 4.272989 5.679598 4.104019 4.832349 3.599912 26 H 3.188224 4.842416 4.019549 4.772888 4.590461 27 H 2.809535 4.207567 2.452303 3.835003 3.761303 28 Br 4.076200 3.191303 2.625755 3.374604 5.590159 21 22 23 24 25 21 H 0.000000 22 H 3.109590 0.000000 23 O 3.931930 1.485582 0.000000 24 C 4.913076 2.231211 1.368260 0.000000 25 H 5.206670 3.019049 2.098222 1.119021 0.000000 26 H 5.914591 3.064184 2.093799 1.119153 1.774253 27 H 4.962799 2.188466 2.089513 1.123884 1.770720 28 Br 5.115344 4.256570 5.675820 5.842747 6.568408 26 27 28 26 H 0.000000 27 H 1.767152 0.000000 28 Br 6.444326 4.998865 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -2.356025 -0.629205 0.370237 2 6 0 -3.276976 -1.599758 -0.378491 3 6 0 -4.689239 -1.672487 0.211968 4 1 0 -5.324460 -2.369689 -0.347225 5 1 0 -4.664509 -2.008411 1.256327 6 1 0 -5.175825 -0.689203 0.193445 7 1 0 -3.338459 -1.298334 -1.434354 8 1 0 -2.827632 -2.603630 -0.375736 9 6 0 -0.936897 -0.556160 -0.207565 10 1 0 -0.457101 -1.545986 -0.162969 11 1 0 -0.997844 -0.294872 -1.275292 12 6 0 -0.062490 0.471709 0.508803 13 6 0 1.227834 0.767821 -0.074433 14 6 0 2.125883 1.745053 0.640219 15 1 0 3.096622 1.847978 0.149970 16 1 0 1.627480 2.725044 0.643725 17 1 0 2.285264 1.449923 1.681999 18 1 0 1.242891 0.850685 -1.158812 19 1 0 0.023679 0.250679 1.582888 20 1 0 -2.782360 0.382903 0.360273 21 1 0 -2.301544 -0.929227 1.428478 22 1 0 -0.661709 1.539339 0.486843 23 8 0 -1.475705 2.780241 0.419561 24 6 0 -1.147859 3.291134 -0.806670 25 1 0 -1.996964 3.341814 -1.533760 26 1 0 -0.732994 4.330111 -0.776381 27 1 0 -0.357930 2.699164 -1.343978 28 35 0 2.566961 -1.166539 -0.123324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8526343 0.3922379 0.2818925 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 785.6541306224 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522417/Gau-22791.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000031 -0.000252 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13828827. Iteration 1 A*A^-1 deviation from unit magnitude is 1.12D-14 for 172. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1439 255. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 172. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1747 532. Error on total polarization charges = 0.01209 SCF Done: E(RB3LYP) = -2962.70035596 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 201 NOA= 55 NOB= 55 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.19701612D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=218439523. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.23D-15 1.15D-09 XBig12= 2.13D+02 1.19D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.23D-15 1.15D-09 XBig12= 3.32D+01 1.27D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 6.15D-01 1.24D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.26D-03 4.01D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.10D-06 9.38D-05. 35 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 7.35D-10 2.20D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 4.44D-13 5.61D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.31D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 459 with 87 vectors. Isotropic polarizability for W= 0.000000 176.10 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002720 -0.000000785 -0.000002200 2 6 0.000004704 -0.000002666 -0.000002292 3 6 0.000005537 -0.000001993 -0.000004221 4 1 0.000007204 -0.000003408 -0.000004203 5 1 0.000006134 -0.000000829 -0.000006290 6 1 0.000004200 -0.000000779 -0.000003897 7 1 0.000004226 -0.000003762 -0.000000215 8 1 0.000006199 -0.000003816 -0.000002494 9 6 0.000000953 -0.000001534 0.000000004 10 1 0.000003350 -0.000001970 -0.000000303 11 1 0.000001212 -0.000002463 0.000002003 12 6 -0.000000797 0.000000725 0.000000060 13 6 -0.000002153 -0.000000076 0.000002260 14 6 -0.000003993 0.000002578 0.000001804 15 1 -0.000004525 0.000001672 0.000003891 16 1 -0.000004976 0.000003134 0.000003028 17 1 -0.000003954 0.000003341 0.000000116 18 1 -0.000001766 -0.000001147 0.000003938 19 1 -0.000000247 0.000002284 -0.000001889 20 1 0.000000898 -0.000000103 0.000001061 21 1 0.000002960 0.000000527 -0.000004160 22 1 -0.000002094 0.000001277 0.000000665 23 8 -0.000004093 0.000004597 -0.000003397 24 6 -0.000005216 0.000001915 0.000003537 25 1 -0.000004810 0.000001334 0.000003936 26 1 -0.000006952 0.000003280 0.000004266 27 1 -0.000004436 0.000000745 0.000004502 28 35 -0.000000287 -0.000002077 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007204 RMS 0.000003234 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010284 RMS 0.000001540 Search for a saddle point. Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.02142 0.00205 0.00224 0.00266 0.00282 Eigenvalues --- 0.00322 0.00432 0.00592 0.00871 0.01659 Eigenvalues --- 0.02533 0.02921 0.03232 0.03541 0.03663 Eigenvalues --- 0.03974 0.03992 0.04015 0.04073 0.04380 Eigenvalues --- 0.04664 0.04713 0.04721 0.04928 0.05549 Eigenvalues --- 0.05788 0.06614 0.07022 0.07259 0.07509 Eigenvalues --- 0.09174 0.09529 0.09588 0.09668 0.10256 Eigenvalues --- 0.11559 0.11995 0.12479 0.12599 0.12711 Eigenvalues --- 0.13306 0.13485 0.13648 0.13969 0.15011 Eigenvalues --- 0.15752 0.16116 0.17055 0.18127 0.18874 Eigenvalues --- 0.18982 0.19785 0.20929 0.22871 0.26567 Eigenvalues --- 0.27054 0.27800 0.28012 0.28432 0.29575 Eigenvalues --- 0.30977 0.31347 0.32029 0.32213 0.32387 Eigenvalues --- 0.32703 0.33250 0.33270 0.33276 0.33331 Eigenvalues --- 0.33525 0.33702 0.34307 0.34477 0.35055 Eigenvalues --- 0.35744 0.37944 0.42947 Eigenvectors required to have negative eigenvalues: R23 R19 R16 D40 R14 1 -0.68620 0.53176 0.30300 0.12912 -0.12148 D38 A36 D54 D52 D53 1 -0.10402 -0.08724 0.08586 0.08281 0.08091 RFO step: Lambda0=2.548244948D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014495 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 -0.00000 0.00000 -0.00000 -0.00000 2.89734 R2 2.89881 0.00000 0.00000 0.00000 0.00000 2.89882 R3 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 R4 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 R5 2.89592 0.00000 0.00000 0.00000 0.00000 2.89592 R6 2.07826 -0.00000 0.00000 -0.00000 -0.00000 2.07825 R7 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 R8 2.07207 -0.00000 0.00000 -0.00000 -0.00000 2.07207 R9 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 R10 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 R11 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 R12 2.08044 0.00000 0.00000 -0.00000 -0.00000 2.08044 R13 2.88719 0.00000 0.00000 -0.00000 -0.00000 2.88719 R14 2.73376 0.00000 0.00000 -0.00001 -0.00001 2.73376 R15 2.07864 -0.00000 0.00000 -0.00000 -0.00000 2.07864 R16 2.31395 0.00000 0.00000 0.00002 0.00002 2.31398 R17 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R18 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 R19 4.44684 0.00000 0.00000 0.00004 0.00004 4.44688 R20 2.06428 -0.00000 0.00000 -0.00000 -0.00000 2.06428 R21 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 R22 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R23 2.80734 0.00000 0.00000 -0.00002 -0.00002 2.80732 R24 2.58564 0.00000 0.00000 0.00000 0.00000 2.58564 R25 2.11464 0.00000 0.00000 -0.00000 -0.00000 2.11464 R26 2.11489 -0.00000 0.00000 -0.00000 -0.00000 2.11489 R27 2.12383 0.00000 0.00000 -0.00000 -0.00000 2.12383 A1 1.98438 0.00000 0.00000 0.00002 0.00002 1.98440 A2 1.92384 -0.00000 0.00000 -0.00002 -0.00002 1.92382 A3 1.90341 -0.00000 0.00000 -0.00000 -0.00000 1.90341 A4 1.88790 0.00000 0.00000 0.00001 0.00001 1.88791 A5 1.90620 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A6 1.85352 0.00000 0.00000 -0.00001 -0.00001 1.85351 A7 1.97735 -0.00000 0.00000 -0.00001 -0.00001 1.97734 A8 1.90597 0.00000 0.00000 0.00000 0.00000 1.90597 A9 1.90832 0.00000 0.00000 0.00000 0.00000 1.90833 A10 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A11 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A12 1.84981 -0.00000 0.00000 0.00000 0.00000 1.84981 A13 1.94718 0.00000 0.00000 0.00000 0.00000 1.94719 A14 1.93956 -0.00000 0.00000 -0.00000 -0.00000 1.93956 A15 1.93868 0.00000 0.00000 -0.00000 -0.00000 1.93868 A16 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A17 1.87999 -0.00000 0.00000 -0.00000 -0.00000 1.87999 A18 1.87590 -0.00000 0.00000 -0.00000 -0.00000 1.87590 A19 1.92317 -0.00000 0.00000 -0.00001 -0.00001 1.92316 A20 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A21 1.96588 0.00000 0.00000 -0.00001 -0.00001 1.96587 A22 1.85127 0.00000 0.00000 0.00000 0.00000 1.85127 A23 1.91396 -0.00000 0.00000 0.00001 0.00001 1.91397 A24 1.90366 -0.00000 0.00000 0.00001 0.00001 1.90367 A25 2.04783 0.00000 0.00000 0.00003 0.00003 2.04786 A26 1.94711 -0.00000 0.00000 -0.00000 -0.00000 1.94711 A27 1.87350 0.00001 0.00000 0.00005 0.00005 1.87355 A28 1.94436 0.00000 0.00000 0.00001 0.00001 1.94437 A29 1.82429 -0.00001 0.00000 -0.00008 -0.00008 1.82421 A30 1.80395 -0.00000 0.00000 -0.00002 -0.00002 1.80393 A31 2.06343 -0.00000 0.00000 -0.00003 -0.00003 2.06340 A32 2.01517 0.00000 0.00000 0.00000 0.00000 2.01518 A33 1.92591 0.00000 0.00000 0.00004 0.00004 1.92595 A34 1.99878 0.00000 0.00000 0.00001 0.00001 1.99879 A35 1.77596 -0.00000 0.00000 -0.00000 -0.00000 1.77596 A36 1.60484 -0.00000 0.00000 -0.00001 -0.00001 1.60483 A37 1.95815 -0.00000 0.00000 0.00001 0.00001 1.95816 A38 1.88525 -0.00000 0.00000 -0.00002 -0.00002 1.88523 A39 1.94252 0.00000 0.00000 -0.00000 -0.00000 1.94252 A40 1.89683 0.00000 0.00000 0.00002 0.00002 1.89685 A41 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A42 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A43 1.79383 -0.00000 0.00000 0.00001 0.00001 1.79384 A44 2.00139 0.00000 0.00000 0.00000 0.00000 2.00139 A45 1.99457 -0.00000 0.00000 -0.00001 -0.00001 1.99457 A46 1.98253 0.00000 0.00000 0.00000 0.00000 1.98253 A47 1.83053 -0.00000 0.00000 0.00000 0.00000 1.83053 A48 1.81991 -0.00000 0.00000 0.00000 0.00000 1.81991 A49 1.81458 0.00000 0.00000 -0.00000 -0.00000 1.81458 A50 3.06809 0.00001 0.00000 0.00017 0.00017 3.06827 A51 3.15304 0.00000 0.00000 -0.00001 -0.00001 3.15303 D1 3.13489 -0.00000 0.00000 0.00004 0.00004 3.13493 D2 -1.01649 -0.00000 0.00000 0.00003 0.00003 -1.01646 D3 1.00026 -0.00000 0.00000 0.00004 0.00004 1.00030 D4 -1.02520 0.00000 0.00000 0.00005 0.00005 -1.02516 D5 1.10660 0.00000 0.00000 0.00004 0.00004 1.10664 D6 3.12335 0.00000 0.00000 0.00005 0.00005 3.12340 D7 1.00324 -0.00000 0.00000 0.00003 0.00003 1.00327 D8 3.13504 -0.00000 0.00000 0.00002 0.00002 3.13506 D9 -1.13140 -0.00000 0.00000 0.00003 0.00003 -1.13137 D10 -1.05178 0.00000 0.00000 0.00005 0.00005 -1.05173 D11 0.97288 -0.00000 0.00000 0.00005 0.00005 0.97293 D12 3.08808 0.00000 0.00000 0.00005 0.00005 3.08813 D13 3.08845 0.00000 0.00000 0.00006 0.00006 3.08851 D14 -1.17007 0.00000 0.00000 0.00005 0.00005 -1.17002 D15 0.94513 0.00000 0.00000 0.00006 0.00006 0.94519 D16 1.07833 0.00000 0.00000 0.00006 0.00006 1.07839 D17 3.10299 -0.00000 0.00000 0.00006 0.00006 3.10305 D18 -1.06499 0.00000 0.00000 0.00006 0.00006 -1.06493 D19 3.13646 0.00000 0.00000 0.00000 0.00000 3.13647 D20 -1.04897 0.00000 0.00000 0.00001 0.00001 -1.04896 D21 1.03861 -0.00000 0.00000 0.00000 0.00000 1.03861 D22 1.00613 0.00000 0.00000 0.00001 0.00001 1.00613 D23 3.10388 0.00000 0.00000 0.00001 0.00001 3.10389 D24 -1.09173 0.00000 0.00000 0.00001 0.00001 -1.09172 D25 -1.01272 -0.00000 0.00000 0.00000 0.00000 -1.01272 D26 1.08504 -0.00000 0.00000 0.00000 0.00000 1.08504 D27 -3.11057 -0.00000 0.00000 0.00000 0.00000 -3.11057 D28 -2.98618 0.00000 0.00000 0.00001 0.00001 -2.98617 D29 1.02397 -0.00000 0.00000 -0.00003 -0.00003 1.02394 D30 -0.94059 -0.00000 0.00000 -0.00003 -0.00003 -0.94062 D31 1.14853 0.00000 0.00000 0.00003 0.00003 1.14856 D32 -1.12451 0.00000 0.00000 -0.00001 -0.00001 -1.12452 D33 -3.08906 -0.00000 0.00000 -0.00001 -0.00001 -3.08908 D34 -0.87180 0.00000 0.00000 0.00002 0.00002 -0.87179 D35 3.13835 0.00000 0.00000 -0.00002 -0.00002 3.13832 D36 1.17379 -0.00000 0.00000 -0.00002 -0.00002 1.17376 D37 -3.10708 0.00000 0.00000 -0.00005 -0.00005 -3.10713 D38 0.71494 0.00000 0.00000 -0.00004 -0.00004 0.71491 D39 -1.07436 0.00000 0.00000 -0.00005 -0.00005 -1.07441 D40 -0.83277 0.00000 0.00000 -0.00002 -0.00002 -0.83278 D41 2.98926 0.00000 0.00000 -0.00000 -0.00000 2.98926 D42 1.19995 -0.00000 0.00000 -0.00001 -0.00001 1.19994 D43 1.10405 -0.00000 0.00000 -0.00008 -0.00008 1.10396 D44 -1.35712 -0.00000 0.00000 -0.00007 -0.00007 -1.35718 D45 3.13676 -0.00000 0.00000 -0.00008 -0.00008 3.13669 D46 -1.47542 0.00000 0.00000 0.00014 0.00014 -1.47529 D47 0.70492 0.00000 0.00000 0.00018 0.00018 0.70510 D48 2.75888 -0.00000 0.00000 0.00010 0.00010 2.75898 D49 3.07873 0.00000 0.00000 0.00017 0.00017 3.07891 D50 -1.11416 0.00000 0.00000 0.00019 0.00019 -1.11397 D51 0.94498 0.00000 0.00000 0.00017 0.00017 0.94515 D52 -0.73714 0.00000 0.00000 0.00016 0.00016 -0.73699 D53 1.35315 0.00000 0.00000 0.00017 0.00017 1.35332 D54 -2.87090 -0.00000 0.00000 0.00016 0.00016 -2.87074 D55 0.96719 -0.00000 0.00000 0.00014 0.00014 0.96733 D56 3.05748 -0.00000 0.00000 0.00016 0.00016 3.05764 D57 -1.16656 -0.00000 0.00000 0.00014 0.00014 -1.16642 D58 2.02736 0.00000 0.00000 -0.00008 -0.00008 2.02727 D59 -2.14139 0.00000 0.00000 -0.00008 -0.00008 -2.14148 D60 -0.06316 0.00000 0.00000 -0.00009 -0.00009 -0.06324 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000605 0.000060 NO RMS Displacement 0.000145 0.000040 NO Predicted change in Energy=-2.151202D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002062 -0.002674 0.002404 2 6 0 -0.000494 -0.006200 1.535603 3 6 0 1.406046 -0.009282 2.143926 4 1 0 1.371177 -0.006537 3.239859 5 1 0 1.970570 -0.896572 1.830603 6 1 0 1.975520 0.873010 1.825781 7 1 0 -0.552599 0.873006 1.898453 8 1 0 -0.556780 -0.883525 1.896883 9 6 0 -1.401528 -0.008930 -0.616479 10 1 0 -1.951040 -0.909822 -0.302826 11 1 0 -1.970415 0.847502 -0.222882 12 6 0 -1.371900 0.070079 -2.141984 13 6 0 -2.633320 0.270041 -2.821399 14 6 0 -2.633556 0.305695 -4.328359 15 1 0 -3.641652 0.398319 -4.738763 16 1 0 -2.041900 1.175507 -4.648002 17 1 0 -2.161919 -0.588684 -4.747234 18 1 0 -3.309031 0.982002 -2.352897 19 1 0 -0.808781 -0.767542 -2.579275 20 1 0 0.538568 0.878467 -0.374389 21 1 0 0.561169 -0.880266 -0.358271 22 1 0 -0.701946 1.049583 -2.443886 23 8 0 0.137801 2.247157 -2.703810 24 6 0 -0.764589 3.272598 -2.624418 25 1 0 -0.579278 3.994276 -1.789523 26 1 0 -0.822837 3.906645 -3.544794 27 1 0 -1.822662 2.929223 -2.464138 28 35 0 -4.091729 -1.524196 -2.384083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533205 0.000000 3 C 2.560728 1.532456 0.000000 4 H 3.515054 2.187686 1.096491 0.000000 5 H 2.831323 2.182860 1.097334 1.771281 0.000000 6 H 2.825963 2.182166 1.097249 1.771567 1.769596 7 H 2.160894 1.099765 2.162170 2.504771 3.082595 8 H 2.162695 1.099853 2.162872 2.507930 2.528252 9 C 1.533988 2.567949 3.937297 4.749657 4.259949 10 H 2.175015 2.828601 4.250599 4.940007 4.464383 11 H 2.159680 2.775187 4.211454 4.887350 4.773882 12 C 2.547835 3.925712 5.108062 6.041073 5.280905 13 C 3.872141 5.098190 6.406945 7.269893 6.648151 14 C 5.079082 6.435552 7.635971 8.568155 7.783073 15 H 5.993006 7.265627 8.544987 9.431372 8.736724 16 H 5.214611 6.618213 7.708589 8.675521 7.897199 17 H 5.252169 6.669713 7.781655 8.753017 7.774329 18 H 4.180953 5.200326 6.590601 7.359380 6.993204 19 H 2.812038 4.262064 5.271531 6.260484 5.214256 20 H 1.098282 2.172854 2.807584 3.813038 3.172284 21 H 1.101297 2.160142 2.780903 3.790258 2.603430 22 H 2.754489 4.176487 5.158764 6.141513 5.403806 23 O 3.521898 4.803058 5.495499 6.475149 5.814033 24 C 4.267945 5.351648 6.182192 7.050104 6.686575 25 H 4.418662 5.234049 5.953319 6.716060 6.597533 26 H 5.342831 6.465062 7.256992 8.133769 7.731035 27 H 4.243757 5.285351 6.347726 7.166232 6.889857 28 Br 4.976894 5.865701 7.281714 7.985947 7.410058 6 7 8 9 10 6 H 0.000000 7 H 2.529164 0.000000 8 H 3.082696 1.756536 0.000000 9 C 4.259919 2.797030 2.792043 0.000000 10 H 4.809089 3.159073 2.604491 1.100885 0.000000 11 H 4.446130 2.551649 3.080295 1.100921 1.759248 12 C 5.252911 4.200128 4.229211 1.527836 2.162893 13 C 6.572767 5.193262 5.282510 2.541025 2.863702 14 C 7.709660 6.589795 6.669398 3.923637 4.260073 15 H 8.652815 7.336226 7.429089 4.709271 4.924118 16 H 7.625027 6.720535 7.020022 4.250428 4.820519 17 H 7.903131 6.992252 6.841614 4.239981 4.460982 18 H 6.737931 5.067916 5.395898 2.763270 3.102568 19 H 5.463356 4.775675 4.484746 2.186185 2.550925 20 H 2.627853 2.521207 3.076212 2.147103 3.066145 21 H 3.137587 3.067123 2.517049 2.162886 2.512994 22 H 5.042823 4.348493 4.753973 2.224698 3.159690 23 O 5.077666 4.852398 5.608029 3.437501 4.482689 24 C 5.750695 5.124387 6.144811 3.899479 4.928498 25 H 5.416616 4.831584 6.114167 4.251798 5.304920 26 H 6.773243 6.237381 7.254540 4.923579 5.914520 27 H 6.087496 4.987313 5.929419 3.496275 4.407496 28 Br 7.764088 6.050796 5.588649 3.557757 3.048218 11 12 13 14 15 11 H 0.000000 12 C 2.155356 0.000000 13 C 2.743209 1.446641 0.000000 14 C 4.193835 2.535257 1.507381 0.000000 15 H 4.836113 3.464503 2.170133 1.092369 0.000000 16 H 4.437835 2.819752 2.122763 1.099455 1.780861 17 H 4.750691 2.800969 2.160663 1.094445 1.778723 18 H 2.519315 2.151410 1.087643 2.194563 2.478645 19 H 3.083885 1.099970 2.112852 2.746076 3.748037 20 H 2.513744 2.725394 4.052026 5.101403 6.062388 21 H 3.067968 2.796702 4.194635 5.232051 6.203805 22 H 2.565680 1.224505 2.116698 2.799236 3.785826 23 O 3.543814 2.708231 3.406160 3.753512 4.673703 24 C 3.619735 3.295103 3.542077 3.898585 4.583605 25 H 3.780452 4.018931 4.376504 4.926599 5.568399 26 H 4.659441 4.121721 4.126262 4.106034 4.656140 27 H 3.062454 2.912332 2.802865 3.319001 3.858513 28 Br 3.846520 3.161929 2.353186 3.042199 3.072971 16 17 18 19 20 16 H 0.000000 17 H 1.771050 0.000000 18 H 2.628796 3.084763 0.000000 19 H 3.094455 2.561839 3.059968 0.000000 20 H 5.001081 5.344804 4.327728 3.063694 0.000000 21 H 5.422542 5.173318 4.735507 2.611959 1.758953 22 H 2.582530 3.181328 2.609548 1.825291 2.418878 23 O 3.111175 4.184051 3.688415 3.162268 2.731324 24 C 3.181856 4.622594 3.434347 4.040634 3.534503 25 H 4.272660 5.679465 4.103991 4.832318 3.600063 26 H 3.187836 4.842208 4.019367 4.772887 4.590724 27 H 2.809421 4.207527 2.452211 3.835008 3.761391 28 Br 4.076214 3.191211 2.625760 3.374666 5.590287 21 22 23 24 25 21 H 0.000000 22 H 3.109592 0.000000 23 O 3.932121 1.485570 0.000000 24 C 4.913180 2.231214 1.368262 0.000000 25 H 5.206752 3.019016 2.098225 1.119021 0.000000 26 H 5.914720 3.064215 2.093794 1.119151 1.774253 27 H 4.962815 2.188484 2.089514 1.123883 1.770719 28 Br 5.115468 4.256588 5.675760 5.842675 6.568436 26 27 28 26 H 0.000000 27 H 1.767150 0.000000 28 Br 6.444139 4.998801 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -2.356142 -0.629165 0.370182 2 6 0 -3.277145 -1.599717 -0.378482 3 6 0 -4.689415 -1.672303 0.211979 4 1 0 -5.324683 -2.369507 -0.347157 5 1 0 -4.664710 -2.008142 1.256366 6 1 0 -5.175933 -0.688987 0.193375 7 1 0 -3.338604 -1.298366 -1.434368 8 1 0 -2.827866 -2.603617 -0.375649 9 6 0 -0.937009 -0.556196 -0.207623 10 1 0 -0.457273 -1.546051 -0.163021 11 1 0 -0.997941 -0.294910 -1.275351 12 6 0 -0.062560 0.471627 0.508757 13 6 0 1.227779 0.767722 -0.074444 14 6 0 2.125780 1.744971 0.640243 15 1 0 3.096480 1.848037 0.149948 16 1 0 1.627260 2.724903 0.643876 17 1 0 2.285252 1.449758 1.681985 18 1 0 1.242869 0.850578 -1.158822 19 1 0 0.023567 0.250603 1.582845 20 1 0 -2.782455 0.382951 0.360167 21 1 0 -2.301669 -0.929128 1.428440 22 1 0 -0.661672 1.539333 0.486803 23 8 0 -1.475324 2.780451 0.419603 24 6 0 -1.147511 3.291238 -0.806682 25 1 0 -1.996685 3.342065 -1.533681 26 1 0 -0.732436 4.330131 -0.776467 27 1 0 -0.357759 2.699096 -1.344057 28 35 0 2.566977 -1.166612 -0.123304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8526016 0.3922319 0.2818859 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 785.6490182562 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522417/Gau-22791.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 0.000003 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13841712. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 715. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1792 343. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 715. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1747 531. Error on total polarization charges = 0.01209 SCF Done: E(RB3LYP) = -2962.70035597 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 201 NOA= 55 NOB= 55 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.19701603D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=218439523. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.23D-15 1.15D-09 XBig12= 2.13D+02 1.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.23D-15 1.15D-09 XBig12= 3.32D+01 1.27D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 6.15D-01 1.24D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.27D-03 4.01D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.10D-06 9.38D-05. 35 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 7.35D-10 2.20D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 4.44D-13 5.61D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.31D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 459 with 87 vectors. Isotropic polarizability for W= 0.000000 176.10 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002417 -0.000000573 -0.000002167 2 6 0.000004625 -0.000002677 -0.000002160 3 6 0.000005489 -0.000001929 -0.000004192 4 1 0.000007046 -0.000003465 -0.000004128 5 1 0.000006031 -0.000000891 -0.000006186 6 1 0.000004045 -0.000000885 -0.000003801 7 1 0.000004159 -0.000003796 -0.000000199 8 1 0.000006107 -0.000003795 -0.000002573 9 6 0.000001605 -0.000001306 -0.000000202 10 1 0.000002966 -0.000002423 -0.000000640 11 1 0.000001161 -0.000002513 0.000001768 12 6 -0.000000713 0.000000786 -0.000000140 13 6 -0.000001879 0.000000318 0.000001923 14 6 -0.000004110 0.000002286 0.000002032 15 1 -0.000004818 0.000001751 0.000003538 16 1 -0.000005573 0.000003430 0.000002266 17 1 -0.000003678 0.000003414 0.000000125 18 1 -0.000002062 -0.000001109 0.000003880 19 1 -0.000000420 0.000001938 -0.000002071 20 1 0.000000934 0.000000577 -0.000002090 21 1 0.000002889 0.000000496 -0.000004163 22 1 -0.000002262 0.000001985 0.000000215 23 8 -0.000003951 0.000003083 0.000001147 24 6 -0.000004940 0.000002096 0.000003320 25 1 -0.000004558 0.000001155 0.000004083 26 1 -0.000006993 0.000003271 0.000004292 27 1 -0.000004352 0.000000695 0.000004386 28 35 0.000000834 -0.000001921 0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007046 RMS 0.000003175 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001178 RMS 0.000000175 Search for a saddle point. Step number 5 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.02142 0.00205 0.00224 0.00266 0.00282 Eigenvalues --- 0.00323 0.00432 0.00593 0.00871 0.01659 Eigenvalues --- 0.02533 0.02921 0.03233 0.03541 0.03663 Eigenvalues --- 0.03974 0.03992 0.04015 0.04073 0.04380 Eigenvalues --- 0.04664 0.04713 0.04721 0.04929 0.05551 Eigenvalues --- 0.05788 0.06613 0.07022 0.07259 0.07509 Eigenvalues --- 0.09173 0.09529 0.09588 0.09668 0.10255 Eigenvalues --- 0.11558 0.11994 0.12479 0.12598 0.12711 Eigenvalues --- 0.13307 0.13485 0.13647 0.13970 0.15013 Eigenvalues --- 0.15752 0.16116 0.17053 0.18127 0.18874 Eigenvalues --- 0.18983 0.19786 0.20929 0.22872 0.26567 Eigenvalues --- 0.27054 0.27800 0.28012 0.28432 0.29575 Eigenvalues --- 0.30978 0.31348 0.32029 0.32214 0.32387 Eigenvalues --- 0.32703 0.33251 0.33270 0.33277 0.33331 Eigenvalues --- 0.33525 0.33702 0.34307 0.34477 0.35055 Eigenvalues --- 0.35745 0.37945 0.42947 Eigenvectors required to have negative eigenvalues: R23 R19 R16 D40 R14 1 0.68620 -0.53176 -0.30304 -0.12911 0.12148 D38 A36 D54 D52 D53 1 0.10400 0.08724 -0.08587 -0.08281 -0.08091 RFO step: Lambda0=2.539912725D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 0.00000 0.00000 0.00000 0.00000 2.89734 R2 2.89882 -0.00000 0.00000 -0.00000 -0.00000 2.89882 R3 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 R4 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 R5 2.89592 -0.00000 0.00000 -0.00000 -0.00000 2.89592 R6 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 R7 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 R8 2.07207 0.00000 0.00000 0.00000 0.00000 2.07207 R9 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 R10 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07350 R11 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 R12 2.08044 -0.00000 0.00000 0.00000 0.00000 2.08044 R13 2.88719 -0.00000 0.00000 0.00000 0.00000 2.88719 R14 2.73376 -0.00000 0.00000 0.00000 0.00000 2.73376 R15 2.07864 0.00000 0.00000 0.00000 0.00000 2.07864 R16 2.31398 -0.00000 0.00000 -0.00000 -0.00000 2.31398 R17 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R18 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R19 4.44688 -0.00000 0.00000 -0.00000 -0.00000 4.44687 R20 2.06428 0.00000 0.00000 0.00000 0.00000 2.06428 R21 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 R22 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R23 2.80732 -0.00000 0.00000 0.00000 0.00000 2.80732 R24 2.58564 -0.00000 0.00000 -0.00000 -0.00000 2.58564 R25 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 R26 2.11489 0.00000 0.00000 0.00000 0.00000 2.11489 R27 2.12383 -0.00000 0.00000 0.00000 0.00000 2.12383 A1 1.98440 -0.00000 0.00000 -0.00000 -0.00000 1.98440 A2 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A3 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 A4 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A5 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A6 1.85351 -0.00000 0.00000 0.00000 0.00000 1.85351 A7 1.97734 0.00000 0.00000 0.00000 0.00000 1.97734 A8 1.90597 -0.00000 0.00000 -0.00000 -0.00000 1.90597 A9 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A10 1.90859 -0.00000 0.00000 -0.00000 -0.00000 1.90859 A11 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A12 1.84981 0.00000 0.00000 -0.00000 -0.00000 1.84981 A13 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A14 1.93956 0.00000 0.00000 0.00000 0.00000 1.93956 A15 1.93868 -0.00000 0.00000 0.00000 0.00000 1.93868 A16 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A17 1.87999 0.00000 0.00000 0.00000 0.00000 1.87999 A18 1.87590 0.00000 0.00000 0.00000 0.00000 1.87590 A19 1.92316 0.00000 0.00000 0.00000 0.00000 1.92316 A20 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A21 1.96587 -0.00000 0.00000 0.00000 0.00000 1.96587 A22 1.85127 -0.00000 0.00000 -0.00000 -0.00000 1.85127 A23 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91396 A24 1.90367 0.00000 0.00000 -0.00000 -0.00000 1.90367 A25 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 A26 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A27 1.87355 -0.00000 0.00000 -0.00001 -0.00001 1.87354 A28 1.94437 -0.00000 0.00000 -0.00000 -0.00000 1.94437 A29 1.82421 0.00000 0.00000 0.00001 0.00001 1.82422 A30 1.80393 0.00000 0.00000 0.00000 0.00000 1.80393 A31 2.06340 0.00000 0.00000 0.00000 0.00000 2.06341 A32 2.01518 -0.00000 0.00000 -0.00000 -0.00000 2.01518 A33 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A34 1.99879 -0.00000 0.00000 -0.00000 -0.00000 1.99879 A35 1.77596 0.00000 0.00000 0.00000 0.00000 1.77596 A36 1.60483 0.00000 0.00000 0.00000 0.00000 1.60483 A37 1.95816 0.00000 0.00000 -0.00000 -0.00000 1.95816 A38 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A39 1.94252 -0.00000 0.00000 0.00000 0.00000 1.94252 A40 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89685 A41 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A42 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A43 1.79384 0.00000 0.00000 -0.00000 -0.00000 1.79384 A44 2.00139 -0.00000 0.00000 -0.00000 -0.00000 2.00139 A45 1.99457 -0.00000 0.00000 0.00000 0.00000 1.99457 A46 1.98253 0.00000 0.00000 -0.00000 -0.00000 1.98253 A47 1.83053 0.00000 0.00000 -0.00000 -0.00000 1.83053 A48 1.81991 0.00000 0.00000 -0.00000 -0.00000 1.81991 A49 1.81458 -0.00000 0.00000 0.00000 0.00000 1.81458 A50 3.06827 -0.00000 0.00000 -0.00002 -0.00002 3.06825 A51 3.15303 -0.00000 0.00000 0.00000 0.00000 3.15303 D1 3.13493 0.00000 0.00000 -0.00000 -0.00000 3.13493 D2 -1.01646 0.00000 0.00000 -0.00000 -0.00000 -1.01646 D3 1.00030 0.00000 0.00000 -0.00000 -0.00000 1.00029 D4 -1.02516 -0.00000 0.00000 -0.00001 -0.00001 -1.02516 D5 1.10664 -0.00000 0.00000 -0.00001 -0.00001 1.10664 D6 3.12340 -0.00000 0.00000 -0.00001 -0.00001 3.12339 D7 1.00327 0.00000 0.00000 -0.00000 -0.00000 1.00326 D8 3.13506 0.00000 0.00000 -0.00000 -0.00000 3.13506 D9 -1.13137 0.00000 0.00000 -0.00000 -0.00000 -1.13137 D10 -1.05173 -0.00000 0.00000 -0.00001 -0.00001 -1.05174 D11 0.97293 0.00000 0.00000 -0.00001 -0.00001 0.97292 D12 3.08813 -0.00000 0.00000 -0.00001 -0.00001 3.08813 D13 3.08851 -0.00000 0.00000 -0.00001 -0.00001 3.08850 D14 -1.17002 -0.00000 0.00000 -0.00001 -0.00001 -1.17002 D15 0.94519 -0.00000 0.00000 -0.00001 -0.00001 0.94518 D16 1.07839 -0.00000 0.00000 -0.00001 -0.00001 1.07838 D17 3.10305 0.00000 0.00000 -0.00001 -0.00001 3.10304 D18 -1.06493 -0.00000 0.00000 -0.00001 -0.00001 -1.06494 D19 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13647 D20 -1.04896 -0.00000 0.00000 -0.00000 -0.00000 -1.04896 D21 1.03861 0.00000 0.00000 -0.00000 -0.00000 1.03861 D22 1.00613 -0.00000 0.00000 -0.00000 -0.00000 1.00613 D23 3.10389 -0.00000 0.00000 -0.00000 -0.00000 3.10389 D24 -1.09172 -0.00000 0.00000 -0.00000 -0.00000 -1.09172 D25 -1.01272 0.00000 0.00000 -0.00000 -0.00000 -1.01272 D26 1.08504 0.00000 0.00000 -0.00000 -0.00000 1.08504 D27 -3.11057 0.00000 0.00000 -0.00000 -0.00000 -3.11057 D28 -2.98617 -0.00000 0.00000 -0.00000 -0.00000 -2.98617 D29 1.02394 0.00000 0.00000 0.00000 0.00000 1.02394 D30 -0.94062 0.00000 0.00000 0.00000 0.00000 -0.94062 D31 1.14856 -0.00000 0.00000 -0.00000 -0.00000 1.14855 D32 -1.12452 -0.00000 0.00000 0.00000 0.00000 -1.12452 D33 -3.08908 0.00000 0.00000 0.00000 0.00000 -3.08908 D34 -0.87179 -0.00000 0.00000 -0.00000 -0.00000 -0.87179 D35 3.13832 -0.00000 0.00000 0.00000 0.00000 3.13832 D36 1.17376 0.00000 0.00000 0.00000 0.00000 1.17377 D37 -3.10713 -0.00000 0.00000 0.00001 0.00001 -3.10713 D38 0.71491 -0.00000 0.00000 0.00000 0.00000 0.71491 D39 -1.07441 -0.00000 0.00000 0.00001 0.00001 -1.07440 D40 -0.83278 -0.00000 0.00000 0.00000 0.00000 -0.83278 D41 2.98926 -0.00000 0.00000 0.00000 0.00000 2.98926 D42 1.19994 0.00000 0.00000 0.00000 0.00000 1.19994 D43 1.10396 0.00000 0.00000 0.00001 0.00001 1.10397 D44 -1.35718 0.00000 0.00000 0.00001 0.00001 -1.35717 D45 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D46 -1.47529 -0.00000 0.00000 -0.00002 -0.00002 -1.47530 D47 0.70510 -0.00000 0.00000 -0.00002 -0.00002 0.70508 D48 2.75898 0.00000 0.00000 -0.00001 -0.00001 2.75897 D49 3.07891 -0.00000 0.00000 -0.00002 -0.00002 3.07889 D50 -1.11397 -0.00000 0.00000 -0.00002 -0.00002 -1.11399 D51 0.94515 -0.00000 0.00000 -0.00002 -0.00002 0.94514 D52 -0.73699 -0.00000 0.00000 -0.00002 -0.00002 -0.73700 D53 1.35332 -0.00000 0.00000 -0.00002 -0.00002 1.35331 D54 -2.87074 0.00000 0.00000 -0.00002 -0.00002 -2.87076 D55 0.96733 0.00000 0.00000 -0.00001 -0.00001 0.96732 D56 3.05764 0.00000 0.00000 -0.00002 -0.00002 3.05763 D57 -1.16642 0.00000 0.00000 -0.00001 -0.00001 -1.16644 D58 2.02727 -0.00000 0.00000 0.00001 0.00001 2.02728 D59 -2.14148 -0.00000 0.00000 0.00001 0.00001 -2.14147 D60 -0.06324 -0.00000 0.00000 0.00001 0.00001 -0.06323 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000069 0.000060 NO RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-2.744935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002064 -0.002673 0.002397 2 6 0 -0.000495 -0.006191 1.535595 3 6 0 1.406042 -0.009278 2.143924 4 1 0 1.371169 -0.006526 3.239856 5 1 0 1.970561 -0.896575 1.830609 6 1 0 1.975524 0.873007 1.825775 7 1 0 -0.552596 0.873021 1.898438 8 1 0 -0.556788 -0.883510 1.896879 9 6 0 -1.401525 -0.008930 -0.616488 10 1 0 -1.951037 -0.909823 -0.302835 11 1 0 -1.970412 0.847501 -0.222890 12 6 0 -1.371898 0.070079 -2.141992 13 6 0 -2.633322 0.270037 -2.821403 14 6 0 -2.633569 0.305685 -4.328363 15 1 0 -3.641670 0.398289 -4.738760 16 1 0 -2.041933 1.175507 -4.648016 17 1 0 -2.161918 -0.588687 -4.747237 18 1 0 -3.309032 0.981999 -2.352901 19 1 0 -0.808781 -0.767542 -2.579284 20 1 0 0.538572 0.878465 -0.374403 21 1 0 0.561169 -0.880269 -0.358272 22 1 0 -0.701943 1.049583 -2.443887 23 8 0 0.137814 2.247159 -2.703774 24 6 0 -0.764577 3.272601 -2.624396 25 1 0 -0.579284 3.994273 -1.789493 26 1 0 -0.822804 3.906652 -3.544769 27 1 0 -1.822653 2.929225 -2.464142 28 35 0 -4.091719 -1.524201 -2.384068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533205 0.000000 3 C 2.560730 1.532456 0.000000 4 H 3.515054 2.187686 1.096491 0.000000 5 H 2.831324 2.182860 1.097334 1.771281 0.000000 6 H 2.825964 2.182166 1.097249 1.771567 1.769596 7 H 2.160894 1.099765 2.162170 2.504771 3.082594 8 H 2.162695 1.099853 2.162872 2.507929 2.528251 9 C 1.533988 2.567947 3.937297 4.749655 4.259948 10 H 2.175015 2.828602 4.250599 4.940006 4.464380 11 H 2.159679 2.775182 4.211452 4.887345 4.773880 12 C 2.547836 3.925711 5.108064 6.041074 5.280910 13 C 3.872141 5.098187 6.406945 7.269890 6.648152 14 C 5.079087 6.435553 7.635977 8.568158 7.783082 15 H 5.993008 7.265624 8.544990 9.431371 8.736728 16 H 5.214630 6.618227 7.708612 8.675540 7.897228 17 H 5.252166 6.669710 7.781655 8.753015 7.774332 18 H 4.180952 5.200321 6.590598 7.359374 6.993203 19 H 2.812040 4.262067 5.271536 6.260489 5.214263 20 H 1.098282 2.172856 2.807590 3.813043 3.172292 21 H 1.101297 2.160142 2.780903 3.790258 2.603430 22 H 2.754482 4.176477 5.158759 6.141506 5.403806 23 O 3.521865 4.803016 5.495460 6.475106 5.814005 24 C 4.267926 5.351618 6.182166 7.050073 6.686558 25 H 4.418644 5.234016 5.953294 6.716027 6.597518 26 H 5.342810 6.465032 7.256962 8.133734 7.731013 27 H 4.243752 5.285340 6.347719 7.166221 6.889855 28 Br 4.976879 5.865682 7.281695 7.985926 7.410038 6 7 8 9 10 6 H 0.000000 7 H 2.529164 0.000000 8 H 3.082696 1.756536 0.000000 9 C 4.259921 2.797029 2.792039 0.000000 10 H 4.809090 3.159078 2.604489 1.100885 0.000000 11 H 4.446133 2.551645 3.080285 1.100921 1.759248 12 C 5.252914 4.200125 4.229209 1.527836 2.162893 13 C 6.572770 5.193256 5.282503 2.541023 2.863698 14 C 7.709670 6.589793 6.669395 3.923637 4.260068 15 H 8.652824 7.336222 7.429078 4.709268 4.924107 16 H 7.625054 6.720542 7.020032 4.250439 4.820525 17 H 7.903130 6.992247 6.841611 4.239977 4.460976 18 H 6.737933 5.067909 5.395887 2.763269 3.102565 19 H 5.463360 4.775676 4.484750 2.186186 2.550924 20 H 2.627860 2.521207 3.076213 2.147103 3.066145 21 H 3.137586 3.067123 2.517051 2.162886 2.512992 22 H 5.042819 4.348479 4.753963 2.224691 3.159685 23 O 5.077626 4.852348 5.607991 3.437480 4.482671 24 C 5.750671 5.124348 6.144782 3.899467 4.928488 25 H 5.416596 4.831539 6.114132 4.251783 5.304905 26 H 6.773211 6.237343 7.254512 4.923570 5.914514 27 H 6.087493 4.987297 5.929406 3.496274 4.407495 28 Br 7.764073 6.050779 5.588625 3.557743 3.048198 11 12 13 14 15 11 H 0.000000 12 C 2.155355 0.000000 13 C 2.743206 1.446642 0.000000 14 C 4.193834 2.535259 1.507381 0.000000 15 H 4.836112 3.464505 2.170132 1.092369 0.000000 16 H 4.437842 2.819765 2.122765 1.099455 1.780859 17 H 4.750687 2.800965 2.160664 1.094445 1.778723 18 H 2.519313 2.151411 1.087643 2.194562 2.478647 19 H 3.083885 1.099971 2.112852 2.746078 3.748034 20 H 2.513745 2.725390 4.052024 5.101406 6.062393 21 H 3.067968 2.796707 4.194639 5.232060 6.203809 22 H 2.565673 1.224503 2.116704 2.799252 3.785845 23 O 3.543789 2.708230 3.406177 3.753555 4.673756 24 C 3.619720 3.295102 3.542091 3.898618 4.583653 25 H 3.780431 4.018930 4.376511 4.926625 5.568438 26 H 4.659430 4.121721 4.126282 4.106076 4.656205 27 H 3.062452 2.912332 2.802873 3.319016 3.858543 28 Br 3.846506 3.161923 2.353184 3.042198 3.072961 16 17 18 19 20 16 H 0.000000 17 H 1.771051 0.000000 18 H 2.628790 3.084764 0.000000 19 H 3.094472 2.561833 3.059968 0.000000 20 H 5.001100 5.344797 4.327728 3.063690 0.000000 21 H 5.422570 5.173320 4.735509 2.611966 1.758953 22 H 2.582560 3.181333 2.609551 1.825292 2.418868 23 O 3.111240 4.184081 3.688426 3.162272 2.731282 24 C 3.181899 4.622614 3.434358 4.040636 3.534480 25 H 4.272697 5.679481 4.103992 4.832321 3.600048 26 H 3.187881 4.842234 4.019388 4.772887 4.590695 27 H 2.809433 4.207532 2.452220 3.835008 3.761384 28 Br 4.076212 3.191220 2.625759 3.374660 5.590273 21 22 23 24 25 21 H 0.000000 22 H 3.109593 0.000000 23 O 3.932101 1.485572 0.000000 24 C 4.913171 2.231214 1.368261 0.000000 25 H 5.206745 3.019020 2.098225 1.119021 0.000000 26 H 5.914708 3.064212 2.093795 1.119151 1.774253 27 H 4.962816 2.188483 2.089514 1.123883 1.770719 28 Br 5.115454 4.256586 5.675766 5.842683 6.568431 26 27 28 26 H 0.000000 27 H 1.767150 0.000000 28 Br 6.444161 4.998808 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -2.356129 -0.629169 0.370189 2 6 0 -3.277127 -1.599720 -0.378484 3 6 0 -4.689396 -1.672324 0.211979 4 1 0 -5.324658 -2.369527 -0.347165 5 1 0 -4.664687 -2.008175 1.256362 6 1 0 -5.175922 -0.689012 0.193387 7 1 0 -3.338590 -1.298359 -1.434366 8 1 0 -2.827841 -2.603617 -0.375662 9 6 0 -0.936997 -0.556192 -0.207617 10 1 0 -0.457254 -1.546043 -0.163016 11 1 0 -0.997931 -0.294905 -1.275345 12 6 0 -0.062552 0.471636 0.508762 13 6 0 1.227785 0.767733 -0.074442 14 6 0 2.125791 1.744979 0.640242 15 1 0 3.096496 1.848031 0.149952 16 1 0 1.627284 2.724917 0.643863 17 1 0 2.285254 1.449773 1.681988 18 1 0 1.242872 0.850591 -1.158820 19 1 0 0.023579 0.250611 1.582850 20 1 0 -2.782444 0.382946 0.360182 21 1 0 -2.301654 -0.929141 1.428444 22 1 0 -0.661677 1.539333 0.486807 23 8 0 -1.475366 2.780427 0.419598 24 6 0 -1.147549 3.291227 -0.806681 25 1 0 -1.996714 3.342037 -1.533691 26 1 0 -0.732498 4.330130 -0.776457 27 1 0 -0.357775 2.699105 -1.344048 28 35 0 2.566975 -1.166604 -0.123307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8526053 0.3922325 0.2818866 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 785.6495765107 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522417/Gau-22791.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13841712. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 885. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1482 461. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 885. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1821 163. Error on total polarization charges = 0.01209 SCF Done: E(RB3LYP) = -2962.70035597 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 201 NOA= 55 NOB= 55 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.19701604D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=218439523. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.23D-15 1.15D-09 XBig12= 2.13D+02 1.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.23D-15 1.15D-09 XBig12= 3.32D+01 1.27D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 6.15D-01 1.24D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.27D-03 4.01D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.10D-06 9.38D-05. 35 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 7.35D-10 2.20D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 4.44D-13 5.61D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.31D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 459 with 87 vectors. Isotropic polarizability for W= 0.000000 176.10 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002432 -0.000000621 -0.000002171 2 6 0.000004620 -0.000002681 -0.000002192 3 6 0.000005500 -0.000001940 -0.000004189 4 1 0.000007066 -0.000003459 -0.000004139 5 1 0.000006044 -0.000000880 -0.000006200 6 1 0.000004063 -0.000000867 -0.000003811 7 1 0.000004166 -0.000003791 -0.000000197 8 1 0.000006125 -0.000003792 -0.000002568 9 6 0.000001558 -0.000001338 -0.000000160 10 1 0.000003010 -0.000002362 -0.000000616 11 1 0.000001158 -0.000002495 0.000001793 12 6 -0.000000631 0.000000760 -0.000000076 13 6 -0.000001974 0.000000239 0.000001968 14 6 -0.000004097 0.000002329 0.000001944 15 1 -0.000004785 0.000001749 0.000003585 16 1 -0.000005517 0.000003406 0.000002352 17 1 -0.000003704 0.000003403 0.000000131 18 1 -0.000002032 -0.000001099 0.000003893 19 1 -0.000000407 0.000001992 -0.000002055 20 1 0.000000912 0.000000499 -0.000001710 21 1 0.000002894 0.000000513 -0.000004163 22 1 -0.000002252 0.000001902 0.000000267 23 8 -0.000003932 0.000003210 0.000000605 24 6 -0.000005032 0.000002160 0.000003362 25 1 -0.000004574 0.000001156 0.000004052 26 1 -0.000006987 0.000003250 0.000004297 27 1 -0.000004344 0.000000686 0.000004403 28 35 0.000000717 -0.000001927 0.000001596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007066 RMS 0.000003174 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000188 RMS 0.000000027 Search for a saddle point. Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02142 0.00205 0.00224 0.00266 0.00282 Eigenvalues --- 0.00323 0.00432 0.00593 0.00871 0.01659 Eigenvalues --- 0.02533 0.02921 0.03233 0.03541 0.03663 Eigenvalues --- 0.03974 0.03992 0.04015 0.04073 0.04380 Eigenvalues --- 0.04664 0.04713 0.04721 0.04929 0.05551 Eigenvalues --- 0.05788 0.06614 0.07022 0.07259 0.07509 Eigenvalues --- 0.09173 0.09529 0.09588 0.09668 0.10255 Eigenvalues --- 0.11558 0.11995 0.12479 0.12598 0.12711 Eigenvalues --- 0.13307 0.13485 0.13647 0.13970 0.15012 Eigenvalues --- 0.15752 0.16116 0.17053 0.18127 0.18874 Eigenvalues --- 0.18983 0.19786 0.20929 0.22872 0.26567 Eigenvalues --- 0.27054 0.27800 0.28012 0.28432 0.29575 Eigenvalues --- 0.30978 0.31348 0.32029 0.32214 0.32387 Eigenvalues --- 0.32703 0.33251 0.33270 0.33277 0.33331 Eigenvalues --- 0.33525 0.33702 0.34307 0.34477 0.35055 Eigenvalues --- 0.35745 0.37945 0.42947 Eigenvectors required to have negative eigenvalues: R23 R19 R16 D40 R14 1 -0.68620 0.53176 0.30303 0.12911 -0.12148 D38 A36 D54 D52 D53 1 -0.10400 -0.08724 0.08587 0.08281 0.08091 RFO step: Lambda0=4.672304210D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 -0.00000 0.00000 -0.00000 -0.00000 2.89734 R2 2.89882 0.00000 0.00000 0.00000 0.00000 2.89882 R3 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 R4 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 R5 2.89592 0.00000 0.00000 0.00000 0.00000 2.89592 R6 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 R7 2.07842 -0.00000 0.00000 -0.00000 -0.00000 2.07842 R8 2.07207 -0.00000 0.00000 -0.00000 -0.00000 2.07207 R9 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 R10 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 R11 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 R12 2.08044 0.00000 0.00000 0.00000 0.00000 2.08044 R13 2.88719 0.00000 0.00000 -0.00000 -0.00000 2.88719 R14 2.73376 0.00000 0.00000 -0.00000 -0.00000 2.73376 R15 2.07864 -0.00000 0.00000 -0.00000 -0.00000 2.07864 R16 2.31398 -0.00000 0.00000 0.00000 0.00000 2.31398 R17 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R18 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R19 4.44687 -0.00000 0.00000 0.00000 0.00000 4.44687 R20 2.06428 -0.00000 0.00000 -0.00000 -0.00000 2.06428 R21 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 R22 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R23 2.80732 0.00000 0.00000 -0.00000 -0.00000 2.80732 R24 2.58564 0.00000 0.00000 0.00000 0.00000 2.58564 R25 2.11464 -0.00000 0.00000 -0.00000 -0.00000 2.11464 R26 2.11489 -0.00000 0.00000 -0.00000 -0.00000 2.11489 R27 2.12383 -0.00000 0.00000 -0.00000 -0.00000 2.12383 A1 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A2 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A3 1.90341 -0.00000 0.00000 0.00000 0.00000 1.90341 A4 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A5 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A6 1.85351 0.00000 0.00000 -0.00000 -0.00000 1.85351 A7 1.97734 -0.00000 0.00000 -0.00000 -0.00000 1.97734 A8 1.90597 0.00000 0.00000 0.00000 0.00000 1.90597 A9 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A10 1.90859 0.00000 0.00000 -0.00000 -0.00000 1.90859 A11 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A12 1.84981 -0.00000 0.00000 0.00000 0.00000 1.84981 A13 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A14 1.93956 0.00000 0.00000 0.00000 0.00000 1.93956 A15 1.93868 -0.00000 0.00000 -0.00000 -0.00000 1.93868 A16 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A17 1.87999 -0.00000 0.00000 -0.00000 -0.00000 1.87999 A18 1.87590 -0.00000 0.00000 -0.00000 -0.00000 1.87590 A19 1.92316 -0.00000 0.00000 -0.00000 -0.00000 1.92316 A20 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A21 1.96587 0.00000 0.00000 -0.00000 -0.00000 1.96587 A22 1.85127 0.00000 0.00000 -0.00000 -0.00000 1.85127 A23 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A24 1.90367 -0.00000 0.00000 0.00000 0.00000 1.90367 A25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 A26 1.94711 -0.00000 0.00000 0.00000 0.00000 1.94711 A27 1.87354 0.00000 0.00000 0.00000 0.00000 1.87355 A28 1.94437 0.00000 0.00000 0.00000 0.00000 1.94437 A29 1.82422 -0.00000 0.00000 -0.00000 -0.00000 1.82422 A30 1.80393 -0.00000 0.00000 -0.00000 -0.00000 1.80393 A31 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 A32 2.01518 0.00000 0.00000 -0.00000 -0.00000 2.01518 A33 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A34 1.99879 0.00000 0.00000 0.00000 0.00000 1.99879 A35 1.77596 -0.00000 0.00000 0.00000 0.00000 1.77596 A36 1.60483 -0.00000 0.00000 -0.00000 -0.00000 1.60483 A37 1.95816 -0.00000 0.00000 0.00000 0.00000 1.95816 A38 1.88523 -0.00000 0.00000 -0.00000 -0.00000 1.88523 A39 1.94252 -0.00000 0.00000 -0.00000 -0.00000 1.94252 A40 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A41 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A42 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A43 1.79384 -0.00000 0.00000 0.00000 0.00000 1.79384 A44 2.00139 -0.00000 0.00000 -0.00000 -0.00000 2.00139 A45 1.99457 -0.00000 0.00000 -0.00000 -0.00000 1.99457 A46 1.98253 -0.00000 0.00000 -0.00000 -0.00000 1.98253 A47 1.83053 0.00000 0.00000 0.00000 0.00000 1.83053 A48 1.81991 0.00000 0.00000 0.00000 0.00000 1.81991 A49 1.81458 0.00000 0.00000 0.00000 0.00000 1.81458 A50 3.06825 0.00000 0.00000 0.00000 0.00000 3.06825 A51 3.15303 0.00000 0.00000 -0.00000 -0.00000 3.15303 D1 3.13493 -0.00000 0.00000 0.00000 0.00000 3.13493 D2 -1.01646 -0.00000 0.00000 0.00000 0.00000 -1.01646 D3 1.00029 -0.00000 0.00000 0.00000 0.00000 1.00029 D4 -1.02516 0.00000 0.00000 0.00000 0.00000 -1.02516 D5 1.10664 0.00000 0.00000 0.00000 0.00000 1.10664 D6 3.12339 0.00000 0.00000 0.00000 0.00000 3.12339 D7 1.00326 -0.00000 0.00000 0.00000 0.00000 1.00326 D8 3.13506 -0.00000 0.00000 0.00000 0.00000 3.13506 D9 -1.13137 0.00000 0.00000 0.00000 0.00000 -1.13137 D10 -1.05174 0.00000 0.00000 0.00000 0.00000 -1.05174 D11 0.97292 -0.00000 0.00000 0.00000 0.00000 0.97292 D12 3.08813 0.00000 0.00000 0.00000 0.00000 3.08813 D13 3.08850 0.00000 0.00000 0.00000 0.00000 3.08850 D14 -1.17002 0.00000 0.00000 0.00000 0.00000 -1.17002 D15 0.94518 0.00000 0.00000 0.00000 0.00000 0.94518 D16 1.07838 0.00000 0.00000 0.00000 0.00000 1.07838 D17 3.10304 -0.00000 0.00000 0.00000 0.00000 3.10304 D18 -1.06494 0.00000 0.00000 0.00000 0.00000 -1.06494 D19 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D20 -1.04896 0.00000 0.00000 0.00000 0.00000 -1.04896 D21 1.03861 0.00000 0.00000 0.00000 0.00000 1.03861 D22 1.00613 0.00000 0.00000 0.00000 0.00000 1.00613 D23 3.10389 0.00000 0.00000 0.00000 0.00000 3.10389 D24 -1.09172 0.00000 0.00000 0.00000 0.00000 -1.09172 D25 -1.01272 -0.00000 0.00000 0.00000 0.00000 -1.01272 D26 1.08504 0.00000 0.00000 0.00000 0.00000 1.08504 D27 -3.11057 -0.00000 0.00000 0.00000 0.00000 -3.11057 D28 -2.98617 0.00000 0.00000 0.00000 0.00000 -2.98617 D29 1.02394 -0.00000 0.00000 0.00000 0.00000 1.02394 D30 -0.94062 -0.00000 0.00000 0.00000 0.00000 -0.94062 D31 1.14855 0.00000 0.00000 0.00000 0.00000 1.14855 D32 -1.12452 0.00000 0.00000 0.00000 0.00000 -1.12452 D33 -3.08908 -0.00000 0.00000 0.00000 0.00000 -3.08908 D34 -0.87179 0.00000 0.00000 0.00000 0.00000 -0.87179 D35 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D36 1.17377 -0.00000 0.00000 0.00000 0.00000 1.17377 D37 -3.10713 0.00000 0.00000 -0.00000 -0.00000 -3.10713 D38 0.71491 0.00000 0.00000 -0.00000 -0.00000 0.71491 D39 -1.07440 0.00000 0.00000 -0.00000 -0.00000 -1.07440 D40 -0.83278 0.00000 0.00000 -0.00000 -0.00000 -0.83278 D41 2.98926 0.00000 0.00000 0.00000 0.00000 2.98926 D42 1.19994 -0.00000 0.00000 0.00000 0.00000 1.19994 D43 1.10397 -0.00000 0.00000 -0.00000 -0.00000 1.10397 D44 -1.35717 -0.00000 0.00000 -0.00000 -0.00000 -1.35717 D45 3.13670 -0.00000 0.00000 -0.00000 -0.00000 3.13670 D46 -1.47530 0.00000 0.00000 0.00000 0.00000 -1.47530 D47 0.70508 0.00000 0.00000 0.00000 0.00000 0.70508 D48 2.75897 -0.00000 0.00000 0.00000 0.00000 2.75897 D49 3.07889 0.00000 0.00000 0.00000 0.00000 3.07889 D50 -1.11399 0.00000 0.00000 0.00000 0.00000 -1.11398 D51 0.94514 0.00000 0.00000 0.00000 0.00000 0.94514 D52 -0.73700 -0.00000 0.00000 0.00000 0.00000 -0.73700 D53 1.35331 0.00000 0.00000 0.00000 0.00000 1.35331 D54 -2.87076 -0.00000 0.00000 0.00000 0.00000 -2.87076 D55 0.96732 -0.00000 0.00000 0.00000 0.00000 0.96732 D56 3.05763 -0.00000 0.00000 0.00000 0.00000 3.05763 D57 -1.16644 -0.00000 0.00000 0.00000 0.00000 -1.16643 D58 2.02728 0.00000 0.00000 0.00000 0.00000 2.02728 D59 -2.14147 0.00000 0.00000 0.00000 0.00000 -2.14147 D60 -0.06323 0.00000 0.00000 0.00000 0.00000 -0.06323 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-7.566848D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,9) 1.534 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,21) 1.1013 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5325 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0999 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0965 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0973 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0972 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1009 -DE/DX = 0.0 ! ! R12 R(9,11) 1.1009 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5278 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4466 -DE/DX = 0.0 ! ! R15 R(12,19) 1.1 -DE/DX = 0.0 ! ! R16 R(12,22) 1.2245 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5074 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0876 -DE/DX = 0.0 ! ! R19 R(13,28) 2.3532 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0995 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0944 -DE/DX = 0.0 ! ! R23 R(22,23) 1.4856 -DE/DX = 0.0 ! ! R24 R(23,24) 1.3683 -DE/DX = 0.0 ! ! R25 R(24,25) 1.119 -DE/DX = 0.0 ! ! R26 R(24,26) 1.1192 -DE/DX = 0.0 ! ! R27 R(24,27) 1.1239 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.6976 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.2267 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.0572 -DE/DX = 0.0 ! ! A4 A(9,1,20) 108.1695 -DE/DX = 0.0 ! ! A5 A(9,1,21) 109.2169 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.1985 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.293 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.2039 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.339 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.3543 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.404 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9864 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5655 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.1285 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.0783 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6841 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.7156 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.4811 -DE/DX = 0.0 ! ! A19 A(1,9,10) 110.1888 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.9898 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.6362 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.0698 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6621 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0724 -DE/DX = 0.0 ! ! A25 A(9,12,13) 117.3335 -DE/DX = 0.0 ! ! A26 A(9,12,19) 111.5609 -DE/DX = 0.0 ! ! A27 A(9,12,22) 107.3462 -DE/DX = 0.0 ! ! A28 A(13,12,19) 111.404 -DE/DX = 0.0 ! ! A29 A(13,12,22) 104.52 -DE/DX = 0.0 ! ! A30 A(19,12,22) 103.3575 -DE/DX = 0.0 ! ! A31 A(12,13,14) 118.2245 -DE/DX = 0.0 ! ! A32 A(12,13,18) 115.4611 -DE/DX = 0.0 ! ! A33 A(12,13,28) 110.3486 -DE/DX = 0.0 ! ! A34 A(14,13,18) 114.5223 -DE/DX = 0.0 ! ! A35 A(14,13,28) 101.7549 -DE/DX = 0.0 ! ! A36 A(18,13,28) 91.9499 -DE/DX = 0.0 ! ! A37 A(13,14,15) 112.1941 -DE/DX = 0.0 ! ! A38 A(13,14,16) 108.0157 -DE/DX = 0.0 ! ! A39 A(13,14,17) 111.2984 -DE/DX = 0.0 ! ! A40 A(15,14,16) 108.6816 -DE/DX = 0.0 ! ! A41 A(15,14,17) 108.8561 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.6582 -DE/DX = 0.0 ! ! A43 A(22,23,24) 102.7796 -DE/DX = 0.0 ! ! A44 A(23,24,25) 114.6711 -DE/DX = 0.0 ! ! A45 A(23,24,26) 114.2803 -DE/DX = 0.0 ! ! A46 A(23,24,27) 113.5904 -DE/DX = 0.0 ! ! A47 A(25,24,26) 104.8816 -DE/DX = 0.0 ! ! A48 A(25,24,27) 104.2729 -DE/DX = 0.0 ! ! A49 A(26,24,27) 103.9678 -DE/DX = 0.0 ! ! A50 L(12,22,23,2,-1) 175.7976 -DE/DX = 0.0 ! ! A51 L(12,22,23,2,-2) 180.6554 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 179.618 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.2389 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 57.3125 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -58.7374 -DE/DX = 0.0 ! ! D5 D(20,1,2,7) 63.4056 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) 178.9571 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 57.4827 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) 179.6258 -DE/DX = 0.0 ! ! D9 D(21,1,2,8) -64.8228 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -60.2603 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 55.7442 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 176.9366 -DE/DX = 0.0 ! ! D13 D(20,1,9,10) 176.9581 -DE/DX = 0.0 ! ! D14 D(20,1,9,11) -67.0374 -DE/DX = 0.0 ! ! D15 D(20,1,9,12) 54.155 -DE/DX = 0.0 ! ! D16 D(21,1,9,10) 61.7866 -DE/DX = 0.0 ! ! D17 D(21,1,9,11) 177.7912 -DE/DX = 0.0 ! ! D18 D(21,1,9,12) -61.0165 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 179.7063 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -60.101 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 59.508 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 57.6471 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 177.8398 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) -62.5512 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -58.0244 -DE/DX = 0.0 ! ! D26 D(8,2,3,5) 62.1683 -DE/DX = 0.0 ! ! D27 D(8,2,3,6) -178.2226 -DE/DX = 0.0 ! ! D28 D(1,9,12,13) -171.0951 -DE/DX = 0.0 ! ! D29 D(1,9,12,19) 58.6675 -DE/DX = 0.0 ! ! D30 D(1,9,12,22) -53.8934 -DE/DX = 0.0 ! ! D31 D(10,9,12,13) 65.8073 -DE/DX = 0.0 ! ! D32 D(10,9,12,19) -64.4302 -DE/DX = 0.0 ! ! D33 D(10,9,12,22) -176.9911 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -49.9498 -DE/DX = 0.0 ! ! D35 D(11,9,12,19) 179.8127 -DE/DX = 0.0 ! ! D36 D(11,9,12,22) 67.2519 -DE/DX = 0.0 ! ! D37 D(9,12,13,14) -178.0252 -DE/DX = 0.0 ! ! D38 D(9,12,13,18) 40.9614 -DE/DX = 0.0 ! ! D39 D(9,12,13,28) -61.5588 -DE/DX = 0.0 ! ! D40 D(19,12,13,14) -47.7148 -DE/DX = 0.0 ! ! D41 D(19,12,13,18) 171.2717 -DE/DX = 0.0 ! ! D42 D(19,12,13,28) 68.7516 -DE/DX = 0.0 ! ! D43 D(22,12,13,14) 63.2531 -DE/DX = 0.0 ! ! D44 D(22,12,13,18) -77.7603 -DE/DX = 0.0 ! ! D45 D(22,12,13,28) 179.7195 -DE/DX = 0.0 ! ! D46 D(9,12,23,24) -84.5286 -DE/DX = 0.0 ! ! D47 D(13,12,23,24) 40.3981 -DE/DX = 0.0 ! ! D48 D(19,12,23,24) 158.0771 -DE/DX = 0.0 ! ! D49 D(12,13,14,15) 176.4074 -DE/DX = 0.0 ! ! D50 D(12,13,14,16) -63.8267 -DE/DX = 0.0 ! ! D51 D(12,13,14,17) 54.1523 -DE/DX = 0.0 ! ! D52 D(18,13,14,15) -42.2272 -DE/DX = 0.0 ! ! D53 D(18,13,14,16) 77.5387 -DE/DX = 0.0 ! ! D54 D(18,13,14,17) -164.4823 -DE/DX = 0.0 ! ! D55 D(28,13,14,15) 55.4232 -DE/DX = 0.0 ! ! D56 D(28,13,14,16) 175.1891 -DE/DX = 0.0 ! ! D57 D(28,13,14,17) -66.8319 -DE/DX = 0.0 ! ! D58 D(22,23,24,25) 116.1546 -DE/DX = 0.0 ! ! D59 D(22,23,24,26) -122.6971 -DE/DX = 0.0 ! ! D60 D(22,23,24,27) -3.623 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002064 -0.002673 0.002397 2 6 0 -0.000495 -0.006191 1.535595 3 6 0 1.406042 -0.009278 2.143924 4 1 0 1.371169 -0.006526 3.239856 5 1 0 1.970561 -0.896575 1.830609 6 1 0 1.975524 0.873007 1.825775 7 1 0 -0.552596 0.873021 1.898438 8 1 0 -0.556788 -0.883510 1.896879 9 6 0 -1.401525 -0.008930 -0.616488 10 1 0 -1.951037 -0.909823 -0.302835 11 1 0 -1.970412 0.847501 -0.222890 12 6 0 -1.371898 0.070079 -2.141992 13 6 0 -2.633322 0.270037 -2.821403 14 6 0 -2.633569 0.305685 -4.328363 15 1 0 -3.641670 0.398289 -4.738760 16 1 0 -2.041933 1.175507 -4.648016 17 1 0 -2.161918 -0.588687 -4.747237 18 1 0 -3.309032 0.981999 -2.352901 19 1 0 -0.808781 -0.767542 -2.579284 20 1 0 0.538572 0.878465 -0.374403 21 1 0 0.561169 -0.880269 -0.358272 22 1 0 -0.701943 1.049583 -2.443887 23 8 0 0.137814 2.247159 -2.703774 24 6 0 -0.764577 3.272601 -2.624396 25 1 0 -0.579284 3.994273 -1.789493 26 1 0 -0.822804 3.906652 -3.544769 27 1 0 -1.822653 2.929225 -2.464142 28 35 0 -4.091719 -1.524201 -2.384068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533205 0.000000 3 C 2.560730 1.532456 0.000000 4 H 3.515054 2.187686 1.096491 0.000000 5 H 2.831324 2.182860 1.097334 1.771281 0.000000 6 H 2.825964 2.182166 1.097249 1.771567 1.769596 7 H 2.160894 1.099765 2.162170 2.504771 3.082594 8 H 2.162695 1.099853 2.162872 2.507929 2.528251 9 C 1.533988 2.567947 3.937297 4.749655 4.259948 10 H 2.175015 2.828602 4.250599 4.940006 4.464380 11 H 2.159679 2.775182 4.211452 4.887345 4.773880 12 C 2.547836 3.925711 5.108064 6.041074 5.280910 13 C 3.872141 5.098187 6.406945 7.269890 6.648152 14 C 5.079087 6.435553 7.635977 8.568158 7.783082 15 H 5.993008 7.265624 8.544990 9.431371 8.736728 16 H 5.214630 6.618227 7.708612 8.675540 7.897228 17 H 5.252166 6.669710 7.781655 8.753015 7.774332 18 H 4.180952 5.200321 6.590598 7.359374 6.993203 19 H 2.812040 4.262067 5.271536 6.260489 5.214263 20 H 1.098282 2.172856 2.807590 3.813043 3.172292 21 H 1.101297 2.160142 2.780903 3.790258 2.603430 22 H 2.754482 4.176477 5.158759 6.141506 5.403806 23 O 3.521865 4.803016 5.495460 6.475106 5.814005 24 C 4.267926 5.351618 6.182166 7.050073 6.686558 25 H 4.418644 5.234016 5.953294 6.716027 6.597518 26 H 5.342810 6.465032 7.256962 8.133734 7.731013 27 H 4.243752 5.285340 6.347719 7.166221 6.889855 28 Br 4.976879 5.865682 7.281695 7.985926 7.410038 6 7 8 9 10 6 H 0.000000 7 H 2.529164 0.000000 8 H 3.082696 1.756536 0.000000 9 C 4.259921 2.797029 2.792039 0.000000 10 H 4.809090 3.159078 2.604489 1.100885 0.000000 11 H 4.446133 2.551645 3.080285 1.100921 1.759248 12 C 5.252914 4.200125 4.229209 1.527836 2.162893 13 C 6.572770 5.193256 5.282503 2.541023 2.863698 14 C 7.709670 6.589793 6.669395 3.923637 4.260068 15 H 8.652824 7.336222 7.429078 4.709268 4.924107 16 H 7.625054 6.720542 7.020032 4.250439 4.820525 17 H 7.903130 6.992247 6.841611 4.239977 4.460976 18 H 6.737933 5.067909 5.395887 2.763269 3.102565 19 H 5.463360 4.775676 4.484750 2.186186 2.550924 20 H 2.627860 2.521207 3.076213 2.147103 3.066145 21 H 3.137586 3.067123 2.517051 2.162886 2.512992 22 H 5.042819 4.348479 4.753963 2.224691 3.159685 23 O 5.077626 4.852348 5.607991 3.437480 4.482671 24 C 5.750671 5.124348 6.144782 3.899467 4.928488 25 H 5.416596 4.831539 6.114132 4.251783 5.304905 26 H 6.773211 6.237343 7.254512 4.923570 5.914514 27 H 6.087493 4.987297 5.929406 3.496274 4.407495 28 Br 7.764073 6.050779 5.588625 3.557743 3.048198 11 12 13 14 15 11 H 0.000000 12 C 2.155355 0.000000 13 C 2.743206 1.446642 0.000000 14 C 4.193834 2.535259 1.507381 0.000000 15 H 4.836112 3.464505 2.170132 1.092369 0.000000 16 H 4.437842 2.819765 2.122765 1.099455 1.780859 17 H 4.750687 2.800965 2.160664 1.094445 1.778723 18 H 2.519313 2.151411 1.087643 2.194562 2.478647 19 H 3.083885 1.099971 2.112852 2.746078 3.748034 20 H 2.513745 2.725390 4.052024 5.101406 6.062393 21 H 3.067968 2.796707 4.194639 5.232060 6.203809 22 H 2.565673 1.224503 2.116704 2.799252 3.785845 23 O 3.543789 2.708230 3.406177 3.753555 4.673756 24 C 3.619720 3.295102 3.542091 3.898618 4.583653 25 H 3.780431 4.018930 4.376511 4.926625 5.568438 26 H 4.659430 4.121721 4.126282 4.106076 4.656205 27 H 3.062452 2.912332 2.802873 3.319016 3.858543 28 Br 3.846506 3.161923 2.353184 3.042198 3.072961 16 17 18 19 20 16 H 0.000000 17 H 1.771051 0.000000 18 H 2.628790 3.084764 0.000000 19 H 3.094472 2.561833 3.059968 0.000000 20 H 5.001100 5.344797 4.327728 3.063690 0.000000 21 H 5.422570 5.173320 4.735509 2.611966 1.758953 22 H 2.582560 3.181333 2.609551 1.825292 2.418868 23 O 3.111240 4.184081 3.688426 3.162272 2.731282 24 C 3.181899 4.622614 3.434358 4.040636 3.534480 25 H 4.272697 5.679481 4.103992 4.832321 3.600048 26 H 3.187881 4.842234 4.019388 4.772887 4.590695 27 H 2.809433 4.207532 2.452220 3.835008 3.761384 28 Br 4.076212 3.191220 2.625759 3.374660 5.590273 21 22 23 24 25 21 H 0.000000 22 H 3.109593 0.000000 23 O 3.932101 1.485572 0.000000 24 C 4.913171 2.231214 1.368261 0.000000 25 H 5.206745 3.019020 2.098225 1.119021 0.000000 26 H 5.914708 3.064212 2.093795 1.119151 1.774253 27 H 4.962816 2.188483 2.089514 1.123883 1.770719 28 Br 5.115454 4.256586 5.675766 5.842683 6.568431 26 27 28 26 H 0.000000 27 H 1.767150 0.000000 28 Br 6.444161 4.998808 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -2.356129 -0.629169 0.370189 2 6 0 -3.277127 -1.599720 -0.378484 3 6 0 -4.689396 -1.672324 0.211979 4 1 0 -5.324658 -2.369527 -0.347165 5 1 0 -4.664687 -2.008175 1.256362 6 1 0 -5.175922 -0.689012 0.193387 7 1 0 -3.338590 -1.298359 -1.434366 8 1 0 -2.827841 -2.603617 -0.375662 9 6 0 -0.936997 -0.556192 -0.207617 10 1 0 -0.457254 -1.546043 -0.163016 11 1 0 -0.997931 -0.294905 -1.275345 12 6 0 -0.062552 0.471636 0.508762 13 6 0 1.227785 0.767733 -0.074442 14 6 0 2.125791 1.744979 0.640242 15 1 0 3.096496 1.848031 0.149952 16 1 0 1.627284 2.724917 0.643863 17 1 0 2.285254 1.449773 1.681988 18 1 0 1.242872 0.850591 -1.158820 19 1 0 0.023579 0.250611 1.582850 20 1 0 -2.782444 0.382946 0.360182 21 1 0 -2.301654 -0.929141 1.428444 22 1 0 -0.661677 1.539333 0.486807 23 8 0 -1.475366 2.780427 0.419598 24 6 0 -1.147549 3.291227 -0.806681 25 1 0 -1.996714 3.342037 -1.533691 26 1 0 -0.732498 4.330130 -0.776457 27 1 0 -0.357775 2.699105 -1.344048 28 35 0 2.566975 -1.166604 -0.123307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8526053 0.3922325 0.2818866 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83652 -61.79861 -56.31811 -56.31617 -56.31611 Alpha occ. eigenvalues -- -19.02651 -10.22624 -10.17883 -10.17497 -10.16951 Alpha occ. eigenvalues -- -10.16570 -10.16273 -10.16127 -10.14746 -8.50891 Alpha occ. eigenvalues -- -6.45840 -6.45229 -6.45219 -2.57477 -2.57313 Alpha occ. eigenvalues -- -2.57306 -2.56820 -2.56820 -0.88637 -0.79957 Alpha occ. eigenvalues -- -0.77398 -0.72387 -0.67920 -0.66487 -0.60197 Alpha occ. eigenvalues -- -0.59671 -0.56167 -0.54758 -0.46242 -0.44178 Alpha occ. eigenvalues -- -0.42825 -0.42027 -0.40518 -0.39638 -0.38308 Alpha occ. eigenvalues -- -0.37612 -0.37171 -0.35747 -0.35164 -0.33951 Alpha occ. eigenvalues -- -0.32861 -0.31796 -0.31119 -0.29964 -0.29595 Alpha occ. eigenvalues -- -0.26230 -0.23717 -0.23540 -0.17011 -0.16155 Alpha virt. eigenvalues -- -0.01776 0.09974 0.10751 0.12555 0.13327 Alpha virt. eigenvalues -- 0.14334 0.15305 0.15657 0.17372 0.18013 Alpha virt. eigenvalues -- 0.18678 0.19373 0.19669 0.20187 0.20568 Alpha virt. eigenvalues -- 0.20680 0.21463 0.22888 0.23569 0.24395 Alpha virt. eigenvalues -- 0.25736 0.26960 0.28438 0.31094 0.31660 Alpha virt. eigenvalues -- 0.32609 0.35192 0.44729 0.47451 0.48247 Alpha virt. eigenvalues -- 0.49631 0.50848 0.51403 0.52767 0.54107 Alpha virt. eigenvalues -- 0.55113 0.55543 0.56040 0.56203 0.58971 Alpha virt. eigenvalues -- 0.59599 0.61503 0.61834 0.63513 0.65284 Alpha virt. eigenvalues -- 0.66026 0.68795 0.70742 0.73135 0.74067 Alpha virt. eigenvalues -- 0.76391 0.77572 0.80487 0.82378 0.82597 Alpha virt. eigenvalues -- 0.84183 0.85749 0.86944 0.87323 0.89038 Alpha virt. eigenvalues -- 0.89817 0.90263 0.91071 0.91300 0.92099 Alpha virt. eigenvalues -- 0.93566 0.95124 0.95793 0.96258 0.96919 Alpha virt. eigenvalues -- 0.97656 0.98050 0.99278 1.00166 1.02171 Alpha virt. eigenvalues -- 1.04836 1.09866 1.11260 1.13938 1.19166 Alpha virt. eigenvalues -- 1.21973 1.29884 1.37850 1.39676 1.43561 Alpha virt. eigenvalues -- 1.46312 1.48351 1.50580 1.54513 1.55963 Alpha virt. eigenvalues -- 1.57863 1.58467 1.61710 1.67362 1.68525 Alpha virt. eigenvalues -- 1.73634 1.75035 1.82333 1.85395 1.87892 Alpha virt. eigenvalues -- 1.89892 1.91445 1.92199 1.94401 1.96360 Alpha virt. eigenvalues -- 1.98481 2.00595 2.04851 2.05063 2.06132 Alpha virt. eigenvalues -- 2.10091 2.13075 2.16113 2.19329 2.20373 Alpha virt. eigenvalues -- 2.21136 2.24866 2.26668 2.27502 2.32601 Alpha virt. eigenvalues -- 2.34977 2.36804 2.40219 2.45409 2.47421 Alpha virt. eigenvalues -- 2.47786 2.52692 2.52957 2.59192 2.66239 Alpha virt. eigenvalues -- 2.69018 2.71910 2.84078 2.88676 2.89609 Alpha virt. eigenvalues -- 3.94193 4.14739 4.19934 4.26031 4.28599 Alpha virt. eigenvalues -- 4.38111 4.42478 4.49816 4.62922 8.68764 Alpha virt. eigenvalues -- 73.14653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033912 0.378239 -0.042354 0.004009 -0.004343 -0.003417 2 C 0.378239 4.963577 0.370203 -0.027123 -0.034619 -0.035080 3 C -0.042354 0.370203 5.075322 0.370561 0.376989 0.377010 4 H 0.004009 -0.027123 0.370561 0.582045 -0.031633 -0.031608 5 H -0.004343 -0.034619 0.376989 -0.031633 0.580602 -0.032917 6 H -0.003417 -0.035080 0.377010 -0.031608 -0.032917 0.579763 7 H -0.040358 0.375977 -0.038920 -0.002702 0.005311 -0.004566 8 H -0.039515 0.373584 -0.039096 -0.002648 -0.004582 0.005374 9 C 0.379854 -0.036500 0.003503 -0.000128 0.000028 0.000031 10 H -0.040057 -0.003052 -0.000004 0.000003 0.000003 0.000006 11 H -0.039198 -0.004080 0.000058 0.000002 0.000007 0.000003 12 C -0.039119 0.003364 -0.000113 0.000001 0.000001 -0.000000 13 C 0.003514 -0.000114 0.000001 -0.000000 0.000000 0.000000 14 C -0.000118 0.000001 -0.000000 0.000000 0.000000 0.000000 15 H 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 16 H 0.000006 -0.000000 0.000000 -0.000000 -0.000000 0.000000 17 H -0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 H 0.000017 -0.000001 0.000000 -0.000000 -0.000000 0.000000 19 H -0.003056 0.000015 0.000002 0.000000 -0.000001 0.000000 20 H 0.342455 -0.035101 -0.002800 -0.000021 -0.000395 0.004311 21 H 0.368610 -0.041446 -0.003042 -0.000030 0.004979 -0.000429 22 H -0.000947 0.000100 -0.000002 0.000000 0.000001 -0.000003 23 O -0.005712 0.000046 0.000001 0.000000 -0.000000 -0.000003 24 C 0.000093 -0.000009 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000397 -0.000009 0.000000 -0.000000 0.000000 0.000001 26 H -0.000023 0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H -0.000288 0.000005 -0.000000 0.000000 -0.000000 -0.000000 28 Br 0.000136 0.000004 0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.040358 -0.039515 0.379854 -0.040057 -0.039198 -0.039119 2 C 0.375977 0.373584 -0.036500 -0.003052 -0.004080 0.003364 3 C -0.038920 -0.039096 0.003503 -0.000004 0.000058 -0.000113 4 H -0.002702 -0.002648 -0.000128 0.000003 0.000002 0.000001 5 H 0.005311 -0.004582 0.000028 0.000003 0.000007 0.000001 6 H -0.004566 0.005374 0.000031 0.000006 0.000003 -0.000000 7 H 0.617359 -0.041116 -0.003741 -0.000467 0.005492 0.000044 8 H -0.041116 0.620427 -0.002429 0.004966 -0.000519 -0.000008 9 C -0.003741 -0.002429 5.002822 0.363316 0.369941 0.354611 10 H -0.000467 0.004966 0.363316 0.621915 -0.041116 -0.037526 11 H 0.005492 -0.000519 0.369941 -0.041116 0.627969 -0.041319 12 C 0.000044 -0.000008 0.354611 -0.037526 -0.041319 5.321275 13 C 0.000002 -0.000000 -0.030792 -0.008312 -0.003901 0.417044 14 C 0.000000 0.000000 0.004198 0.000001 0.000079 -0.044268 15 H 0.000000 0.000000 -0.000136 0.000006 0.000001 0.004475 16 H -0.000000 0.000000 0.000132 -0.000022 0.000008 -0.006200 17 H -0.000000 0.000000 -0.000050 0.000023 0.000005 -0.004510 18 H -0.000002 0.000001 -0.005983 0.000050 0.005484 -0.043492 19 H 0.000006 0.000001 -0.043755 -0.004213 0.005711 0.360530 20 H -0.005286 0.005456 -0.041037 0.005733 -0.005033 0.000256 21 H 0.006146 -0.005690 -0.040616 -0.005766 0.006105 -0.002998 22 H 0.000008 -0.000004 -0.020234 0.002646 -0.004068 0.197309 23 O 0.000004 -0.000001 0.000847 -0.000065 0.000140 -0.092538 24 C 0.000001 0.000000 -0.000282 -0.000005 0.000558 0.004836 25 H -0.000000 0.000000 0.000081 -0.000005 0.000051 -0.001405 26 H 0.000000 -0.000000 -0.000002 -0.000000 -0.000010 -0.000892 27 H -0.000002 0.000000 -0.000586 0.000076 0.000461 0.014874 28 Br 0.000000 -0.000007 -0.008599 0.016324 -0.000131 -0.038872 13 14 15 16 17 18 1 C 0.003514 -0.000118 0.000001 0.000006 -0.000002 0.000017 2 C -0.000114 0.000001 -0.000000 -0.000000 0.000000 -0.000001 3 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 4 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 7 H 0.000002 0.000000 0.000000 -0.000000 -0.000000 -0.000002 8 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 9 C -0.030792 0.004198 -0.000136 0.000132 -0.000050 -0.005983 10 H -0.008312 0.000001 0.000006 -0.000022 0.000023 0.000050 11 H -0.003901 0.000079 0.000001 0.000008 0.000005 0.005484 12 C 0.417044 -0.044268 0.004475 -0.006200 -0.004510 -0.043492 13 C 4.966099 0.364368 -0.026531 -0.032631 -0.032801 0.368612 14 C 0.364368 5.127252 0.368106 0.350617 0.374230 -0.045299 15 H -0.026531 0.368106 0.552611 -0.026459 -0.029239 -0.003516 16 H -0.032631 0.350617 -0.026459 0.563506 -0.028356 -0.001234 17 H -0.032801 0.374230 -0.029239 -0.028356 0.551849 0.004820 18 H 0.368612 -0.045299 -0.003516 -0.001234 0.004820 0.567626 19 H -0.040864 -0.006360 -0.000055 0.000301 0.004839 0.006258 20 H 0.000236 -0.000005 -0.000000 -0.000013 0.000001 0.000040 21 H 0.000119 0.000002 0.000000 0.000000 -0.000001 0.000008 22 H -0.024997 -0.001894 -0.000030 0.003547 -0.000343 -0.003547 23 O -0.005327 -0.000735 0.000002 0.005230 -0.000086 -0.000273 24 C -0.001326 -0.000668 0.000005 0.001749 -0.000009 -0.000375 25 H -0.000078 0.000000 0.000001 0.000162 -0.000001 -0.000118 26 H -0.000331 0.000269 -0.000022 -0.000275 -0.000003 0.000015 27 H 0.008243 -0.000280 0.000074 -0.002391 0.000110 0.005553 28 Br 0.113321 -0.037017 0.002004 0.003569 -0.001124 -0.028543 19 20 21 22 23 24 1 C -0.003056 0.342455 0.368610 -0.000947 -0.005712 0.000093 2 C 0.000015 -0.035101 -0.041446 0.000100 0.000046 -0.000009 3 C 0.000002 -0.002800 -0.003042 -0.000002 0.000001 -0.000000 4 H 0.000000 -0.000021 -0.000030 0.000000 0.000000 0.000000 5 H -0.000001 -0.000395 0.004979 0.000001 -0.000000 0.000000 6 H 0.000000 0.004311 -0.000429 -0.000003 -0.000003 -0.000000 7 H 0.000006 -0.005286 0.006146 0.000008 0.000004 0.000001 8 H 0.000001 0.005456 -0.005690 -0.000004 -0.000001 0.000000 9 C -0.043755 -0.041037 -0.040616 -0.020234 0.000847 -0.000282 10 H -0.004213 0.005733 -0.005766 0.002646 -0.000065 -0.000005 11 H 0.005711 -0.005033 0.006105 -0.004068 0.000140 0.000558 12 C 0.360530 0.000256 -0.002998 0.197309 -0.092538 0.004836 13 C -0.040864 0.000236 0.000119 -0.024997 -0.005327 -0.001326 14 C -0.006360 -0.000005 0.000002 -0.001894 -0.000735 -0.000668 15 H -0.000055 -0.000000 0.000000 -0.000030 0.000002 0.000005 16 H 0.000301 -0.000013 0.000000 0.003547 0.005230 0.001749 17 H 0.004839 0.000001 -0.000001 -0.000343 -0.000086 -0.000009 18 H 0.006258 0.000040 0.000008 -0.003547 -0.000273 -0.000375 19 H 0.622675 0.000055 0.004623 -0.023416 0.000562 0.000189 20 H 0.000055 0.618290 -0.038545 -0.000066 0.019321 0.000080 21 H 0.004623 -0.038545 0.631300 -0.000258 0.000102 0.000002 22 H -0.023416 -0.000066 -0.000258 0.498780 0.133891 -0.024729 23 O 0.000562 0.019321 0.000102 0.133891 8.495937 0.308784 24 C 0.000189 0.000080 0.000002 -0.024729 0.308784 4.836739 25 H -0.000012 -0.001278 -0.000001 0.005140 -0.051866 0.345737 26 H 0.000001 0.000137 0.000000 0.003012 -0.051792 0.345768 27 H 0.000085 0.000291 -0.000003 -0.026732 -0.058260 0.325793 28 Br -0.002989 -0.000011 0.000007 0.001258 -0.000048 0.000001 25 26 27 28 1 C 0.000397 -0.000023 -0.000288 0.000136 2 C -0.000009 0.000000 0.000005 0.000004 3 C 0.000000 0.000000 -0.000000 0.000000 4 H -0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 -0.000000 -0.000000 0.000000 6 H 0.000001 -0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 -0.000002 0.000000 8 H 0.000000 -0.000000 0.000000 -0.000007 9 C 0.000081 -0.000002 -0.000586 -0.008599 10 H -0.000005 -0.000000 0.000076 0.016324 11 H 0.000051 -0.000010 0.000461 -0.000131 12 C -0.001405 -0.000892 0.014874 -0.038872 13 C -0.000078 -0.000331 0.008243 0.113321 14 C 0.000000 0.000269 -0.000280 -0.037017 15 H 0.000001 -0.000022 0.000074 0.002004 16 H 0.000162 -0.000275 -0.002391 0.003569 17 H -0.000001 -0.000003 0.000110 -0.001124 18 H -0.000118 0.000015 0.005553 -0.028543 19 H -0.000012 0.000001 0.000085 -0.002989 20 H -0.001278 0.000137 0.000291 -0.000011 21 H -0.000001 0.000000 -0.000003 0.000007 22 H 0.005140 0.003012 -0.026732 0.001258 23 O -0.051866 -0.051792 -0.058260 -0.000048 24 C 0.345737 0.345768 0.325793 0.000001 25 H 0.796873 -0.078715 -0.065451 -0.000001 26 H -0.078715 0.795418 -0.064116 -0.000002 27 H -0.065451 -0.064116 0.813713 0.000264 28 Br -0.000001 -0.000002 0.000264 35.519100 Mulliken charges: 1 1 C -0.252737 2 C -0.247980 3 C -0.447318 4 H 0.139272 5 H 0.140569 6 H 0.141525 7 H 0.126810 8 H 0.125806 9 C -0.244493 10 H 0.125544 11 H 0.117301 12 C -0.325358 13 C -0.033554 14 C -0.452479 15 H 0.158702 16 H 0.168754 17 H 0.160649 18 H 0.173900 19 H 0.118867 20 H 0.132929 21 H 0.116819 22 H 0.285579 23 O -0.698161 24 C -0.142930 25 H 0.050497 26 H 0.051563 27 H 0.048568 28 Br -0.538642 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002990 2 C 0.004635 3 C -0.025953 9 C -0.001648 12 C 0.079089 13 C 0.140346 14 C 0.035626 23 O -0.698161 24 C 0.007698 28 Br -0.538642 APT charges: 1 1 C 0.144551 2 C 0.184903 3 C 0.119552 4 H -0.062851 5 H -0.045927 6 H -0.044317 7 H -0.080621 8 H -0.081508 9 C 0.266440 10 H -0.067682 11 H -0.081739 12 C -0.741048 13 C 1.383545 14 C -0.020752 15 H -0.019145 16 H -0.010426 17 H -0.008474 18 H -0.088950 19 H 0.019979 20 H -0.013289 21 H -0.084892 22 H 0.823440 23 O -1.450397 24 C 0.941708 25 H -0.274442 26 H -0.277582 27 H -0.192754 28 Br -1.237325 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046370 2 C 0.022775 3 C -0.033543 9 C 0.117020 12 C 0.102372 13 C 1.294596 14 C -0.058798 23 O -1.450397 24 C 0.196930 28 Br -1.237325 Electronic spatial extent (au): = 3802.3415 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7041 Y= -4.0076 Z= -0.8829 Tot= 4.1637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.4278 YY= -109.1067 ZZ= -82.1372 XY= 22.4567 XZ= 3.0467 YZ= -3.6756 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2039 YY= -9.8828 ZZ= 17.0867 XY= 22.4567 XZ= 3.0467 YZ= -3.6756 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.7923 YYY= -102.4728 ZZZ= 1.0072 XYY= 56.6236 XXY= -5.1138 XXZ= -2.8578 XZZ= 26.3818 YZZ= -14.5425 YYZ= -6.8418 XYZ= 4.3263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3202.1177 YYYY= -1789.0991 ZZZZ= -239.8782 XXXY= -11.3156 XXXZ= 9.4334 YYYX= 34.9314 YYYZ= -3.9450 ZZZX= -11.9638 ZZZY= 13.5443 XXYY= -838.3640 XXZZ= -546.7766 YYZZ= -317.4560 XXYZ= -3.7034 YYXZ= 10.5977 ZZXY= -17.5650 N-N= 7.856495765107D+02 E-N=-8.630380417865D+03 KE= 2.943171112039D+03 Exact polarizability: 205.956 -52.182 195.778 -0.781 -1.823 126.561 Approx polarizability: 227.538 -73.211 219.587 -12.150 5.227 146.611 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -414.2657 -12.7666 -0.0028 0.0139 0.0158 5.1435 Low frequencies --- 11.9706 41.8939 63.5293 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 372.7512483 393.6603113 66.8956542 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 -- -414.2635 41.8088 63.4727 Red. masses -- 3.3093 3.8737 2.7121 Frc consts -- 0.3346 0.0040 0.0064 IR Inten -- 3339.0213 1.8423 4.3466 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 -0.03 -0.00 0.03 -0.04 -0.00 0.03 2 6 -0.00 0.00 -0.00 -0.09 0.08 0.00 0.02 -0.11 0.09 3 6 0.00 0.00 0.00 -0.14 0.26 -0.08 -0.05 0.02 -0.05 4 1 0.00 0.01 0.00 -0.18 0.31 -0.10 0.00 -0.07 0.01 5 1 0.00 0.00 0.00 -0.24 0.29 -0.07 -0.18 0.22 0.01 6 1 0.00 0.00 0.00 -0.02 0.31 -0.14 -0.03 0.03 -0.30 7 1 -0.00 0.01 0.00 0.00 0.05 -0.01 0.14 -0.29 0.03 8 1 -0.01 0.00 -0.00 -0.21 0.02 0.06 -0.00 -0.12 0.32 9 6 0.02 -0.07 -0.01 -0.01 -0.10 0.06 -0.01 -0.06 0.10 10 1 -0.04 -0.09 -0.07 -0.05 -0.12 0.12 -0.02 -0.06 0.19 11 1 0.01 0.00 0.01 0.03 -0.15 0.05 0.05 -0.13 0.08 12 6 0.06 -0.13 0.04 0.00 -0.09 0.03 -0.03 -0.02 0.08 13 6 0.21 -0.21 -0.03 -0.02 -0.05 -0.00 -0.04 0.01 0.08 14 6 0.03 -0.04 -0.01 -0.06 0.01 -0.04 -0.05 -0.01 0.12 15 1 0.02 0.11 0.02 -0.08 0.07 -0.08 -0.06 0.03 0.11 16 1 -0.16 -0.14 -0.05 -0.13 -0.03 -0.03 -0.06 -0.02 0.18 17 1 0.03 0.00 0.00 0.00 0.03 -0.05 -0.02 -0.07 0.10 18 1 0.07 -0.01 -0.02 -0.05 -0.07 -0.00 -0.04 0.05 0.08 19 1 0.19 -0.36 -0.02 0.03 -0.07 0.04 -0.04 0.01 0.08 20 1 0.06 0.01 -0.01 0.05 0.03 0.02 -0.05 -0.01 -0.13 21 1 0.01 -0.01 -0.00 -0.08 -0.01 0.03 -0.10 0.13 0.07 22 1 0.41 -0.58 0.12 -0.00 -0.09 0.04 -0.04 -0.03 0.02 23 8 -0.11 0.19 -0.01 -0.00 -0.09 0.05 -0.01 -0.00 -0.10 24 6 -0.01 0.00 0.02 -0.13 -0.16 -0.01 0.20 0.01 -0.03 25 1 0.05 0.03 -0.11 -0.20 -0.22 0.06 0.31 0.07 -0.16 26 1 0.08 0.01 -0.15 -0.14 -0.15 -0.11 0.26 -0.02 0.05 27 1 -0.00 -0.08 0.04 -0.17 -0.18 -0.05 0.25 -0.03 0.07 28 35 -0.03 0.04 0.00 0.09 0.03 -0.01 -0.00 0.03 -0.05 4 5 6 A A A Frequencies -- 68.4373 69.0916 92.7492 Red. masses -- 3.0860 2.8577 2.7423 Frc consts -- 0.0085 0.0080 0.0139 IR Inten -- 4.5682 3.8126 6.1841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.04 0.02 0.02 0.02 -0.02 -0.05 0.11 2 6 -0.14 0.04 -0.04 -0.01 0.10 -0.03 0.00 0.07 -0.07 3 6 -0.06 -0.05 0.16 0.04 -0.01 0.07 -0.00 -0.11 -0.11 4 1 -0.14 0.03 0.15 0.01 0.06 0.02 0.03 0.00 -0.29 5 1 0.10 -0.21 0.10 0.13 -0.16 0.02 -0.01 -0.36 -0.19 6 1 -0.06 -0.05 0.39 0.02 -0.01 0.24 -0.03 -0.12 0.12 7 1 -0.30 0.18 0.01 -0.09 0.23 0.01 0.00 0.27 -0.01 8 1 -0.14 0.05 -0.24 0.01 0.11 -0.19 0.04 0.08 -0.27 9 6 -0.08 -0.03 -0.12 0.01 0.06 -0.00 -0.01 -0.03 0.15 10 1 -0.09 -0.04 -0.20 0.01 0.06 -0.07 0.00 -0.02 0.17 11 1 -0.13 0.04 -0.09 -0.01 0.13 0.02 -0.00 -0.05 0.14 12 6 -0.06 -0.08 -0.07 0.01 0.02 0.06 -0.01 0.00 0.10 13 6 -0.05 -0.04 -0.02 0.04 0.02 0.12 -0.05 0.00 0.01 14 6 -0.12 -0.02 0.04 0.03 -0.05 0.23 -0.02 0.06 -0.11 15 1 -0.12 0.06 0.07 0.05 -0.03 0.28 -0.07 0.08 -0.20 16 1 -0.19 -0.05 0.07 0.05 -0.04 0.29 -0.06 0.04 -0.10 17 1 -0.13 -0.05 0.03 -0.02 -0.14 0.22 0.09 0.10 -0.11 18 1 -0.01 -0.02 -0.02 0.07 0.12 0.13 -0.12 -0.06 0.01 19 1 -0.09 -0.12 -0.08 -0.03 -0.02 0.05 0.05 0.04 0.10 20 1 -0.03 -0.03 0.07 0.03 0.03 0.12 -0.00 -0.04 0.22 21 1 0.01 -0.13 -0.07 0.05 -0.07 -0.00 -0.07 -0.19 0.08 22 1 -0.03 -0.06 -0.04 0.02 0.02 0.04 0.01 0.02 0.08 23 8 0.07 0.01 -0.03 -0.01 -0.01 -0.08 0.14 0.08 0.04 24 6 0.17 0.02 0.01 -0.08 -0.14 -0.15 0.08 -0.08 -0.05 25 1 0.20 0.13 -0.02 -0.08 -0.34 -0.16 0.02 -0.08 0.02 26 1 0.27 -0.02 0.06 -0.20 -0.09 -0.29 0.18 -0.12 -0.19 27 1 0.13 -0.03 0.01 -0.01 -0.12 -0.07 -0.02 -0.21 -0.05 28 35 0.06 0.03 0.02 -0.01 0.00 -0.04 -0.03 0.01 -0.01 7 8 9 A A A Frequencies -- 104.1323 133.9872 140.4971 Red. masses -- 3.1135 3.0084 2.8572 Frc consts -- 0.0199 0.0318 0.0332 IR Inten -- 15.8866 7.3676 5.0725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.14 0.20 -0.06 0.04 -0.15 0.13 2 6 0.01 -0.11 0.05 -0.05 0.07 -0.02 -0.01 -0.01 0.01 3 6 -0.01 -0.03 -0.01 -0.03 -0.15 0.00 -0.04 0.03 -0.04 4 1 0.03 -0.16 0.10 0.08 -0.25 0.01 -0.09 0.19 -0.18 5 1 -0.06 0.19 0.06 0.05 -0.15 0.00 -0.10 -0.15 -0.10 6 1 -0.04 -0.05 -0.24 -0.19 -0.23 0.02 0.07 0.08 0.11 7 1 0.06 -0.29 -0.00 -0.11 0.04 -0.03 0.04 0.12 0.04 8 1 0.02 -0.11 0.24 0.10 0.13 -0.01 -0.09 -0.05 -0.10 9 6 -0.02 -0.00 -0.06 -0.05 -0.00 0.11 0.01 -0.07 0.06 10 1 -0.03 -0.01 -0.05 -0.17 -0.05 0.31 0.09 -0.03 0.06 11 1 -0.01 -0.01 -0.06 0.10 -0.15 0.07 -0.06 -0.10 0.06 12 6 -0.03 -0.02 -0.04 -0.01 0.00 0.06 -0.03 0.02 -0.01 13 6 -0.01 -0.02 0.01 -0.00 -0.05 0.03 -0.01 -0.01 0.02 14 6 -0.07 -0.02 0.08 0.03 -0.05 -0.01 -0.03 -0.03 0.06 15 1 -0.07 0.08 0.10 0.01 -0.06 -0.06 -0.03 0.02 0.07 16 1 -0.14 -0.06 0.15 0.03 -0.05 0.00 -0.05 -0.04 0.10 17 1 -0.06 -0.08 0.06 0.07 -0.05 -0.02 -0.02 -0.07 0.05 18 1 0.03 0.02 0.01 -0.03 -0.07 0.03 0.03 -0.01 0.02 19 1 -0.07 -0.02 -0.04 -0.01 0.05 0.07 -0.06 0.12 0.01 20 1 -0.06 -0.01 -0.15 -0.09 0.21 -0.30 0.04 -0.15 0.28 21 1 -0.01 0.12 -0.03 -0.30 0.39 -0.00 0.08 -0.30 0.08 22 1 0.04 0.04 -0.04 0.03 0.00 0.00 -0.02 0.03 -0.14 23 8 0.25 0.16 0.10 -0.06 0.04 -0.02 -0.01 0.08 -0.09 24 6 -0.11 0.00 -0.07 -0.07 0.09 -0.00 -0.10 0.25 -0.05 25 1 -0.33 -0.04 0.19 -0.08 0.12 0.01 -0.13 0.28 -0.01 26 1 -0.06 -0.01 -0.30 -0.06 0.08 0.02 -0.17 0.28 0.06 27 1 -0.30 -0.08 -0.24 -0.09 0.10 -0.05 -0.08 0.37 -0.16 28 35 0.00 0.00 -0.00 0.07 -0.03 -0.01 0.03 -0.03 -0.01 10 11 12 A A A Frequencies -- 165.1140 179.1296 204.0089 Red. masses -- 2.1744 1.1266 4.3034 Frc consts -- 0.0349 0.0213 0.1055 IR Inten -- 9.7492 2.8186 8.2017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.10 0.00 -0.00 0.03 -0.04 0.01 0.07 2 6 -0.01 -0.03 0.06 0.01 0.00 0.01 -0.03 0.01 0.05 3 6 -0.07 -0.04 -0.08 -0.00 0.00 -0.01 -0.07 -0.05 -0.05 4 1 0.03 -0.12 -0.09 0.01 -0.01 -0.02 0.01 -0.07 -0.11 5 1 -0.18 0.05 -0.04 -0.03 0.01 -0.01 -0.13 -0.08 -0.05 6 1 -0.11 -0.07 -0.22 -0.01 -0.00 -0.04 -0.12 -0.08 -0.06 7 1 0.07 -0.05 0.05 0.03 0.00 0.01 0.01 0.03 0.05 8 1 -0.00 -0.03 0.12 0.01 -0.00 0.02 -0.01 0.02 0.04 9 6 -0.11 0.15 -0.07 -0.02 0.05 -0.02 -0.05 0.01 0.01 10 1 -0.08 0.16 -0.33 -0.00 0.05 -0.08 -0.09 -0.02 -0.03 11 1 -0.28 0.37 -0.00 -0.06 0.10 0.00 -0.11 0.01 0.01 12 6 -0.02 0.03 0.01 -0.00 0.02 0.01 0.04 -0.03 -0.05 13 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.05 -0.12 -0.03 14 6 0.04 -0.04 -0.03 0.00 0.00 0.02 0.17 -0.22 -0.01 15 1 0.04 -0.10 -0.05 0.05 -0.10 0.09 0.23 -0.44 0.06 16 1 0.09 -0.02 -0.04 0.07 0.04 -0.11 0.37 -0.12 -0.09 17 1 0.04 -0.04 -0.03 -0.11 0.08 0.06 0.04 -0.22 0.01 18 1 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.03 -0.02 -0.03 19 1 0.00 -0.07 -0.02 -0.00 -0.01 0.00 -0.00 0.03 -0.03 20 1 -0.13 -0.05 0.24 -0.02 -0.01 0.07 -0.04 0.02 0.09 21 1 0.09 -0.13 0.06 0.04 -0.04 0.02 -0.01 -0.01 0.06 22 1 0.03 0.02 0.09 0.01 0.01 0.03 0.04 0.09 -0.13 23 8 -0.05 0.07 0.02 -0.05 0.00 -0.01 0.15 -0.21 -0.06 24 6 0.02 -0.04 0.00 -0.01 -0.02 -0.01 -0.02 0.05 -0.02 25 1 0.12 -0.31 -0.14 -0.11 0.47 0.15 -0.14 0.19 0.13 26 1 -0.18 0.04 -0.09 0.51 -0.22 0.02 -0.05 0.05 0.15 27 1 0.21 0.03 0.19 -0.39 -0.35 -0.21 -0.10 0.17 -0.24 28 35 0.04 -0.01 0.00 0.01 -0.01 -0.00 -0.04 0.10 0.02 13 14 15 A A A Frequencies -- 223.8555 249.0302 255.8782 Red. masses -- 1.0531 1.4442 1.9041 Frc consts -- 0.0311 0.0528 0.0735 IR Inten -- 3.7000 1.0935 2.3083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 -0.06 -0.00 -0.11 -0.06 2 6 0.01 0.00 0.00 -0.01 -0.09 0.01 -0.06 -0.03 -0.11 3 6 0.01 0.00 -0.00 -0.02 0.02 0.02 0.00 0.03 0.06 4 1 0.02 -0.02 0.01 -0.21 0.41 -0.25 0.00 -0.24 0.40 5 1 0.01 0.03 0.01 -0.08 -0.40 -0.12 0.17 0.43 0.18 6 1 -0.00 -0.00 -0.02 0.24 0.16 0.42 -0.10 -0.02 -0.25 7 1 0.01 0.01 0.00 0.01 -0.18 -0.02 -0.14 0.04 -0.09 8 1 0.01 0.01 0.00 -0.04 -0.10 0.10 -0.11 -0.05 -0.20 9 6 -0.01 0.02 -0.01 0.00 -0.01 -0.00 0.03 -0.02 0.03 10 1 -0.00 0.02 -0.05 0.03 0.01 0.07 0.09 0.01 0.06 11 1 -0.02 0.05 -0.00 0.05 -0.06 -0.02 0.09 -0.02 0.02 12 6 0.00 0.01 -0.00 -0.03 0.04 -0.00 -0.05 0.03 0.07 13 6 -0.01 0.01 -0.01 -0.03 0.03 -0.00 -0.05 0.02 0.06 14 6 0.03 -0.02 -0.01 0.08 -0.07 -0.01 0.11 -0.06 -0.04 15 1 -0.17 0.36 -0.33 0.07 -0.15 -0.05 0.09 -0.23 -0.13 16 1 -0.20 -0.14 0.50 0.18 -0.01 0.04 0.26 0.01 -0.05 17 1 0.48 -0.33 -0.17 0.10 -0.12 -0.03 0.16 -0.04 -0.04 18 1 -0.03 0.01 -0.01 -0.02 0.01 -0.00 -0.09 -0.02 0.05 19 1 -0.01 0.01 0.00 -0.03 0.05 -0.00 -0.07 0.05 0.08 20 1 -0.01 -0.00 0.02 -0.06 -0.03 -0.17 -0.01 -0.11 0.03 21 1 0.02 -0.01 -0.00 -0.06 0.10 -0.03 -0.04 -0.21 -0.09 22 1 -0.00 0.01 -0.01 -0.05 0.04 0.01 -0.07 0.05 0.04 23 8 -0.01 -0.02 -0.01 -0.03 0.06 0.03 -0.02 0.07 0.01 24 6 -0.00 -0.00 -0.00 0.01 -0.03 0.00 -0.00 0.00 -0.01 25 1 -0.03 0.12 0.04 0.02 -0.04 -0.01 -0.00 0.00 -0.01 26 1 0.11 -0.05 0.02 0.05 -0.05 -0.06 0.03 -0.01 -0.06 27 1 -0.09 -0.06 -0.06 -0.01 -0.10 0.05 -0.02 -0.05 0.02 28 35 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 281.3057 327.3995 426.4942 Red. masses -- 2.5319 3.7702 2.8469 Frc consts -- 0.1180 0.2381 0.3051 IR Inten -- 1.5948 2.5089 19.0080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.07 0.02 0.06 0.04 -0.15 -0.06 0.02 2 6 0.01 -0.07 -0.02 0.19 0.05 -0.03 -0.01 -0.11 -0.13 3 6 0.02 0.03 0.03 0.24 0.10 0.00 0.06 0.04 0.03 4 1 -0.11 0.19 -0.02 0.15 0.13 0.08 -0.16 0.10 0.20 5 1 0.03 -0.09 -0.01 0.31 0.13 0.01 0.20 0.13 0.05 6 1 0.16 0.10 0.17 0.32 0.13 0.02 0.21 0.12 0.05 7 1 0.00 -0.15 -0.05 0.23 0.06 -0.03 -0.02 -0.09 -0.12 8 1 -0.00 -0.08 0.06 0.23 0.07 -0.01 -0.01 -0.11 -0.11 9 6 -0.02 0.10 -0.04 -0.06 0.03 0.03 -0.09 0.11 0.15 10 1 -0.06 0.07 -0.29 -0.08 0.02 -0.02 -0.08 0.11 0.17 11 1 -0.01 0.38 0.03 -0.08 0.06 0.04 -0.11 0.04 0.13 12 6 0.01 -0.08 0.19 -0.12 -0.03 0.03 0.08 0.13 -0.05 13 6 -0.00 -0.08 0.16 -0.17 -0.13 -0.05 0.14 -0.07 -0.10 14 6 -0.00 0.09 -0.07 -0.15 -0.20 -0.05 -0.04 0.03 0.03 15 1 -0.06 0.08 -0.20 -0.12 -0.27 0.01 0.02 0.22 0.18 16 1 -0.08 0.05 -0.21 -0.08 -0.17 -0.04 -0.20 -0.06 0.04 17 1 0.14 0.31 -0.02 -0.22 -0.24 -0.05 -0.14 -0.01 0.04 18 1 -0.13 -0.10 0.16 -0.22 -0.16 -0.05 0.19 -0.05 -0.09 19 1 -0.06 -0.18 0.17 -0.11 -0.02 0.03 0.15 0.23 -0.03 20 1 -0.09 -0.03 -0.08 -0.01 0.04 0.03 -0.29 -0.12 0.03 21 1 -0.01 0.01 -0.06 0.01 0.04 0.04 -0.27 -0.14 -0.00 22 1 0.08 -0.03 0.12 -0.10 0.02 0.02 0.13 0.11 -0.05 23 8 0.06 -0.07 -0.06 -0.02 0.03 0.00 0.02 -0.05 0.00 24 6 -0.03 0.07 -0.02 0.00 0.01 -0.01 0.01 -0.02 0.02 25 1 -0.07 0.09 0.03 0.02 -0.02 -0.02 0.01 -0.02 0.02 26 1 -0.10 0.10 0.06 -0.01 0.01 -0.02 -0.00 -0.02 0.03 27 1 -0.02 0.19 -0.13 0.01 -0.00 0.03 0.01 -0.01 0.00 28 35 -0.00 -0.00 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 19 20 21 A A A Frequencies -- 472.6759 505.6239 748.8223 Red. masses -- 2.3461 2.9593 1.0689 Frc consts -- 0.3088 0.4458 0.3531 IR Inten -- 6.0497 2.1705 10.8814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 0.12 -0.01 -0.09 -0.01 0.03 -0.03 2 6 -0.01 -0.03 -0.03 -0.06 -0.00 0.03 -0.02 0.04 -0.03 3 6 0.01 0.00 0.01 -0.12 -0.04 0.01 -0.00 0.01 -0.01 4 1 -0.04 0.02 0.04 -0.02 -0.06 -0.07 0.02 -0.05 0.04 5 1 0.04 0.02 0.01 -0.19 -0.08 0.00 0.19 -0.09 -0.04 6 1 0.04 0.02 0.02 -0.20 -0.07 0.00 -0.14 -0.06 0.16 7 1 -0.01 -0.04 -0.03 -0.12 -0.04 0.02 0.15 -0.39 -0.16 8 1 -0.00 -0.02 -0.01 -0.13 -0.03 0.01 -0.01 0.04 0.44 9 6 -0.01 0.00 0.04 0.18 0.13 0.04 -0.00 0.02 -0.01 10 1 -0.08 -0.03 -0.13 0.30 0.18 -0.01 -0.08 -0.01 0.21 11 1 -0.03 0.18 0.09 0.30 0.24 0.06 0.16 -0.15 -0.06 12 6 0.12 -0.14 0.09 0.06 0.12 0.12 0.00 -0.00 0.00 13 6 -0.08 0.19 -0.16 -0.02 -0.08 -0.09 -0.00 0.00 0.00 14 6 -0.00 -0.02 0.01 -0.14 -0.11 -0.03 -0.00 -0.00 -0.00 15 1 0.06 -0.10 0.13 -0.07 0.01 0.13 -0.00 -0.00 -0.00 16 1 0.16 0.07 0.14 -0.23 -0.16 0.01 -0.00 -0.00 -0.00 17 1 -0.16 -0.25 -0.03 -0.29 -0.20 -0.04 -0.00 -0.00 -0.00 18 1 -0.19 0.31 -0.15 -0.12 -0.15 -0.09 -0.02 0.02 0.00 19 1 0.46 -0.36 0.01 0.16 0.15 0.12 0.01 -0.06 -0.01 20 1 -0.05 -0.00 -0.04 0.13 -0.01 -0.07 -0.01 0.04 0.43 21 1 -0.10 0.01 0.00 0.14 0.01 -0.08 0.14 -0.40 -0.16 22 1 0.11 -0.19 0.24 0.05 0.15 0.08 0.02 -0.00 0.03 23 8 0.02 0.01 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 24 6 -0.02 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 25 1 -0.04 0.06 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 26 1 -0.02 0.04 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 27 1 -0.03 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 -0.00 28 35 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 796.0049 882.9365 894.7129 Red. masses -- 1.1390 1.2826 1.9571 Frc consts -- 0.4252 0.5891 0.9230 IR Inten -- 15.0466 140.2419 36.0508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 -0.01 0.07 -0.01 -0.04 -0.09 -0.12 2 6 0.02 -0.04 0.04 0.01 -0.03 -0.01 -0.02 0.07 0.10 3 6 0.01 -0.02 0.02 -0.01 -0.04 0.02 0.12 0.05 0.02 4 1 -0.03 0.09 -0.08 -0.14 0.10 -0.01 0.53 -0.02 -0.35 5 1 -0.27 0.08 0.05 -0.21 0.09 0.06 -0.23 -0.11 -0.02 6 1 0.20 0.08 -0.18 0.22 0.08 -0.14 -0.11 -0.07 -0.13 7 1 -0.21 0.20 0.12 -0.17 -0.04 -0.00 -0.23 -0.01 0.09 8 1 0.13 0.01 -0.28 0.22 0.07 -0.06 -0.09 0.04 0.07 9 6 -0.02 0.06 -0.04 0.02 -0.03 0.01 -0.07 -0.04 0.01 10 1 -0.10 0.04 0.42 -0.19 -0.14 -0.17 -0.08 -0.05 -0.06 11 1 0.24 -0.31 -0.14 0.10 0.18 0.06 0.02 0.06 0.03 12 6 -0.01 0.00 0.01 0.08 -0.08 -0.00 -0.05 0.03 0.07 13 6 -0.00 0.00 0.01 -0.01 0.01 0.01 0.02 -0.03 -0.07 14 6 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.06 0.07 -0.00 15 1 -0.02 0.00 -0.02 0.01 -0.08 0.03 0.18 0.15 0.24 16 1 -0.02 -0.02 -0.03 0.11 0.08 0.10 0.05 0.06 0.16 17 1 0.01 0.02 0.00 -0.04 -0.12 -0.04 -0.15 -0.15 -0.03 18 1 -0.05 0.09 0.01 0.04 -0.27 -0.00 -0.08 -0.16 -0.08 19 1 0.05 -0.26 -0.05 -0.15 0.49 0.13 -0.03 0.12 0.09 20 1 -0.18 -0.05 0.19 -0.00 0.07 0.25 -0.06 -0.09 -0.02 21 1 0.25 -0.11 -0.07 0.08 -0.19 -0.09 -0.04 -0.18 -0.15 22 1 0.07 0.01 0.13 -0.03 -0.02 -0.27 -0.03 -0.03 -0.01 23 8 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.01 -0.01 -0.01 24 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 25 1 -0.01 0.00 0.01 0.02 -0.00 -0.03 -0.01 0.00 0.01 26 1 -0.01 0.01 0.00 0.03 -0.01 -0.02 -0.00 -0.00 0.01 27 1 0.00 0.02 -0.02 -0.00 -0.03 0.04 0.00 0.00 -0.01 28 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 933.0719 952.1181 980.6976 Red. masses -- 1.6367 1.3281 1.1190 Frc consts -- 0.8395 0.7093 0.6341 IR Inten -- 100.1454 150.8743 82.0017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.00 0.04 -0.01 0.01 -0.01 0.01 2 6 -0.02 0.02 0.04 0.00 0.01 -0.02 0.01 -0.02 0.01 3 6 0.07 0.03 0.02 -0.01 -0.04 0.02 -0.01 0.03 -0.02 4 1 0.32 -0.02 -0.21 -0.13 0.09 0.00 0.02 -0.07 0.06 5 1 -0.14 -0.08 -0.01 -0.16 0.08 0.06 0.18 -0.04 -0.05 6 1 -0.08 -0.04 -0.07 0.20 0.06 -0.11 -0.15 -0.04 0.12 7 1 -0.16 -0.04 0.03 -0.13 -0.11 -0.04 0.16 0.14 0.05 8 1 -0.10 -0.01 0.03 0.24 0.11 0.05 -0.17 -0.10 -0.08 9 6 0.01 0.02 0.04 0.01 -0.06 0.02 -0.02 0.03 -0.03 10 1 -0.01 0.01 -0.03 0.07 -0.04 -0.18 -0.16 -0.03 0.10 11 1 0.00 0.07 0.05 -0.09 0.13 0.06 0.17 -0.03 -0.05 12 6 0.10 -0.03 -0.07 -0.09 0.06 0.03 0.02 -0.04 0.03 13 6 0.00 0.05 0.06 0.02 0.02 -0.03 0.01 0.01 -0.02 14 6 -0.07 -0.10 0.02 0.05 -0.05 0.00 0.02 -0.01 -0.01 15 1 -0.26 -0.18 -0.35 0.04 0.23 0.05 0.05 0.10 0.07 16 1 -0.12 -0.12 -0.27 -0.25 -0.19 -0.20 -0.08 -0.06 -0.04 17 1 0.23 0.27 0.07 -0.02 0.17 0.07 -0.08 -0.01 -0.00 18 1 0.15 0.36 0.09 -0.21 0.54 -0.01 -0.34 0.36 -0.00 19 1 0.11 0.16 -0.03 -0.05 0.03 0.02 -0.33 0.36 0.13 20 1 -0.10 -0.07 -0.01 0.19 0.12 0.12 -0.18 -0.09 -0.06 21 1 -0.13 -0.10 -0.06 -0.08 -0.14 -0.05 0.19 0.13 0.04 22 1 0.04 0.03 -0.10 -0.07 -0.10 -0.05 0.11 -0.13 -0.28 23 8 -0.02 0.01 0.02 0.02 -0.01 -0.02 0.00 0.01 -0.01 24 6 0.01 0.01 -0.02 -0.00 -0.02 0.02 -0.01 -0.02 0.03 25 1 0.01 -0.01 -0.02 -0.00 0.00 0.01 0.02 -0.01 -0.01 26 1 0.01 -0.00 -0.02 -0.01 -0.01 0.03 0.02 -0.01 -0.01 27 1 -0.00 -0.01 0.01 0.01 0.02 -0.02 0.00 -0.01 0.01 28 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 1001.9637 1029.6339 1061.1120 Red. masses -- 2.5607 2.1990 2.8986 Frc consts -- 1.5146 1.3736 1.9230 IR Inten -- 490.8770 579.6527 434.2081 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.00 -0.06 0.10 -0.01 -0.08 -0.06 -0.05 -0.04 2 6 0.10 0.00 -0.06 0.14 0.00 -0.04 0.12 0.04 0.01 3 6 -0.08 0.01 0.07 -0.11 0.02 0.06 -0.08 0.01 0.03 4 1 0.05 0.00 -0.08 -0.02 -0.04 0.02 -0.09 -0.01 0.06 5 1 -0.28 -0.05 0.06 -0.13 -0.06 0.03 -0.06 -0.00 0.03 6 1 -0.18 -0.04 -0.01 -0.26 -0.05 0.09 -0.12 -0.01 0.08 7 1 -0.03 -0.10 -0.08 0.20 0.08 -0.02 0.29 0.15 0.03 8 1 0.07 -0.01 -0.03 0.07 -0.03 -0.11 0.22 0.09 -0.02 9 6 -0.04 0.10 0.15 -0.13 -0.03 0.05 -0.04 -0.06 -0.05 10 1 0.06 0.15 0.11 -0.41 -0.17 -0.00 -0.08 -0.08 -0.05 11 1 -0.10 0.13 0.16 -0.11 -0.01 0.05 0.04 0.00 -0.04 12 6 -0.11 -0.07 -0.09 0.03 -0.01 0.02 -0.02 0.10 0.07 13 6 -0.02 -0.07 -0.05 -0.02 0.01 -0.02 0.06 0.14 0.06 14 6 -0.02 0.09 0.06 0.06 -0.04 0.01 -0.07 -0.07 -0.05 15 1 -0.09 -0.27 -0.15 0.05 0.25 0.06 -0.10 -0.15 -0.12 16 1 0.35 0.27 0.12 -0.23 -0.18 -0.15 -0.05 -0.06 -0.04 17 1 0.23 0.00 -0.00 -0.00 0.20 0.09 -0.09 -0.10 -0.06 18 1 -0.07 0.24 -0.04 0.16 -0.10 -0.02 0.48 -0.29 0.05 19 1 -0.14 -0.01 -0.08 0.24 0.03 0.01 0.12 0.16 0.07 20 1 0.12 -0.01 -0.05 -0.02 -0.07 -0.06 -0.14 -0.08 -0.04 21 1 -0.02 -0.07 -0.08 0.21 -0.01 -0.09 0.00 -0.06 -0.05 22 1 0.22 -0.26 -0.15 -0.28 0.23 0.11 0.19 -0.31 0.00 23 8 0.03 0.01 -0.06 -0.04 -0.01 0.08 0.06 0.03 -0.15 24 6 -0.02 -0.04 0.08 0.03 0.04 -0.10 -0.05 -0.07 0.18 25 1 0.00 -0.01 0.01 0.01 0.02 -0.03 -0.03 -0.03 0.07 26 1 0.00 -0.01 0.02 0.00 0.02 -0.03 -0.01 -0.03 0.08 27 1 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.04 28 35 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 32 33 A A A Frequencies -- 1068.7962 1082.5147 1086.5566 Red. masses -- 1.8369 1.8184 1.7758 Frc consts -- 1.2363 1.2555 1.2352 IR Inten -- 58.1511 18.6686 1.7873 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 -0.02 -0.03 -0.05 -0.05 -0.12 -0.02 -0.02 2 6 -0.13 -0.06 0.03 0.03 0.05 0.05 0.04 0.03 0.07 3 6 0.07 -0.01 -0.08 -0.02 -0.03 -0.02 -0.03 0.00 -0.02 4 1 -0.04 -0.02 0.06 -0.18 0.02 0.10 -0.11 -0.02 0.10 5 1 0.27 0.03 -0.07 0.08 0.07 0.01 0.15 0.03 -0.02 6 1 0.14 0.02 0.01 0.10 0.04 0.03 -0.01 0.01 0.09 7 1 -0.15 0.00 0.05 0.17 0.10 0.05 0.23 0.22 0.11 8 1 -0.27 -0.12 -0.06 0.18 0.12 0.06 0.10 0.06 -0.02 9 6 -0.09 -0.03 0.04 -0.07 -0.08 -0.06 0.11 0.01 0.01 10 1 -0.28 -0.13 -0.03 -0.04 -0.06 -0.06 0.07 -0.02 -0.10 11 1 0.05 0.13 0.08 -0.05 -0.09 -0.07 0.47 0.30 0.06 12 6 -0.05 0.04 0.03 0.07 0.10 0.06 -0.08 -0.04 -0.02 13 6 -0.01 0.00 -0.05 0.04 -0.09 -0.03 -0.05 -0.06 -0.09 14 6 -0.01 -0.00 0.05 -0.09 0.06 0.03 0.04 0.02 0.08 15 1 -0.09 -0.08 -0.14 -0.14 -0.33 -0.16 -0.03 0.04 -0.07 16 1 0.04 0.02 -0.07 0.31 0.25 0.11 0.03 0.02 -0.08 17 1 0.17 0.15 0.06 0.19 -0.09 -0.05 0.22 0.26 0.12 18 1 0.29 -0.04 -0.04 -0.24 0.40 -0.00 0.17 -0.03 -0.09 19 1 0.29 0.14 0.03 0.18 0.14 0.07 0.21 0.02 -0.04 20 1 0.16 0.08 0.07 0.08 -0.01 -0.06 -0.31 -0.11 0.06 21 1 0.47 0.13 -0.02 0.05 -0.02 -0.04 0.03 -0.05 -0.03 22 1 -0.04 -0.08 0.03 0.13 0.23 0.06 -0.24 -0.08 -0.03 23 8 0.02 0.01 -0.04 -0.02 -0.02 0.04 0.00 0.00 0.01 24 6 -0.02 -0.02 0.05 0.02 0.02 -0.04 -0.00 0.00 -0.01 25 1 -0.01 -0.00 0.02 -0.00 -0.01 0.00 0.00 0.02 -0.01 26 1 -0.01 -0.01 0.04 -0.00 0.02 -0.04 -0.00 -0.00 0.02 27 1 0.00 -0.00 0.01 -0.01 0.00 -0.03 0.01 0.01 0.00 28 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 1141.2112 1159.6166 1204.6442 Red. masses -- 1.9358 2.0927 1.3141 Frc consts -- 1.4854 1.6580 1.1235 IR Inten -- 53.1413 91.0033 2.6065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.09 0.01 -0.02 -0.08 0.00 -0.01 0.01 2 6 0.04 -0.11 -0.09 -0.01 0.02 0.07 -0.00 0.01 -0.01 3 6 -0.00 0.08 0.06 -0.01 -0.02 -0.05 0.00 -0.01 0.01 4 1 0.31 -0.06 -0.14 -0.13 -0.01 0.10 -0.00 0.01 -0.01 5 1 -0.15 -0.16 -0.02 0.17 0.05 -0.03 -0.03 0.01 0.01 6 1 -0.33 -0.09 0.02 0.09 0.03 0.06 0.02 0.00 -0.02 7 1 -0.09 -0.04 -0.06 0.05 0.12 0.10 0.01 -0.03 -0.02 8 1 -0.18 -0.21 -0.20 0.01 0.03 -0.01 0.00 0.01 0.03 9 6 0.08 -0.08 -0.04 0.01 0.02 0.11 -0.01 0.01 -0.02 10 1 -0.24 -0.24 -0.20 -0.09 -0.03 -0.04 0.01 0.03 0.05 11 1 0.08 0.10 0.00 0.11 0.23 0.15 -0.02 -0.06 -0.04 12 6 -0.05 0.08 0.02 -0.10 -0.03 -0.04 0.02 0.00 0.02 13 6 0.05 -0.04 0.01 0.13 0.06 0.08 -0.00 -0.00 -0.01 14 6 -0.05 0.02 -0.02 -0.05 -0.00 -0.12 -0.00 0.00 0.01 15 1 -0.03 -0.16 -0.03 0.05 -0.13 0.06 -0.01 -0.01 -0.02 16 1 0.13 0.11 0.09 0.03 0.03 0.15 0.01 0.01 -0.01 17 1 0.01 -0.14 -0.07 -0.26 -0.39 -0.19 0.03 0.02 0.01 18 1 -0.02 0.24 0.02 0.29 0.31 0.10 -0.01 -0.03 -0.01 19 1 0.13 -0.10 -0.02 -0.17 -0.23 -0.07 0.01 0.03 0.02 20 1 -0.24 0.03 0.18 -0.05 -0.04 0.02 0.03 -0.00 -0.03 21 1 0.03 -0.00 0.05 0.11 -0.05 -0.09 -0.03 0.03 0.02 22 1 -0.23 -0.01 0.05 -0.19 -0.15 -0.03 -0.07 -0.06 -0.02 23 8 0.00 -0.00 0.01 -0.01 -0.03 0.07 0.03 0.05 0.03 24 6 0.00 -0.01 -0.01 0.03 0.01 -0.09 -0.07 -0.10 -0.06 25 1 -0.01 0.03 0.00 0.02 0.08 -0.06 0.19 0.41 -0.35 26 1 -0.03 -0.00 0.05 -0.03 0.01 0.03 -0.05 -0.15 0.70 27 1 0.01 0.03 -0.04 0.03 0.10 -0.14 0.19 0.23 -0.05 28 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 1205.4057 1221.2555 1244.8641 Red. masses -- 1.3347 1.9611 1.4753 Frc consts -- 1.1426 1.7233 1.3470 IR Inten -- 31.3846 170.9647 68.7214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.03 0.08 -0.05 0.07 -0.04 2 6 0.00 -0.00 0.01 -0.02 0.02 -0.08 0.04 -0.11 0.06 3 6 -0.00 -0.00 -0.00 0.02 -0.01 0.05 -0.03 0.08 -0.04 4 1 -0.01 -0.00 0.01 0.06 0.06 -0.10 0.09 -0.13 0.08 5 1 0.01 0.00 -0.00 -0.20 -0.01 0.05 0.22 -0.10 -0.10 6 1 0.00 0.00 0.01 0.03 -0.01 -0.11 -0.24 -0.03 0.18 7 1 -0.00 0.01 0.01 0.07 -0.12 -0.12 -0.16 0.15 0.14 8 1 -0.00 -0.00 -0.01 -0.01 0.02 0.11 0.19 -0.03 -0.24 9 6 0.00 -0.00 0.01 -0.04 0.03 -0.07 -0.03 -0.04 0.00 10 1 -0.03 -0.02 -0.01 0.13 0.12 0.15 0.43 0.19 -0.01 11 1 -0.02 0.01 0.01 0.24 -0.04 -0.10 -0.19 -0.04 0.01 12 6 -0.00 0.01 -0.00 -0.08 -0.03 0.12 -0.01 -0.00 0.03 13 6 0.01 -0.01 0.01 0.06 0.05 -0.10 -0.00 0.03 -0.03 14 6 -0.00 0.00 -0.01 -0.03 -0.02 0.02 0.00 -0.01 0.02 15 1 0.01 -0.01 0.01 -0.09 -0.08 -0.12 -0.04 0.00 -0.05 16 1 0.00 0.00 0.01 0.05 0.03 -0.07 -0.00 -0.01 -0.05 17 1 -0.02 -0.03 -0.01 0.10 0.05 0.02 0.03 0.05 0.03 18 1 -0.01 0.05 0.01 0.53 0.02 -0.10 0.05 -0.11 -0.04 19 1 0.03 -0.09 -0.02 -0.25 0.16 0.17 -0.14 0.04 0.04 20 1 -0.02 -0.01 0.01 0.13 0.03 -0.10 0.24 0.19 0.18 21 1 -0.00 -0.01 -0.01 0.02 0.18 0.13 -0.00 -0.19 -0.12 22 1 -0.05 0.04 -0.02 0.10 -0.23 -0.07 0.30 -0.05 0.01 23 8 0.06 -0.04 -0.00 -0.01 -0.06 0.08 -0.00 -0.02 0.04 24 6 -0.12 0.09 0.00 0.02 0.05 -0.07 -0.00 0.01 -0.04 25 1 0.29 0.00 -0.50 0.05 0.00 -0.10 0.05 0.05 -0.10 26 1 0.31 -0.09 -0.14 0.06 0.04 -0.22 0.02 -0.00 -0.02 27 1 -0.01 -0.33 0.62 -0.00 0.01 -0.06 0.02 0.05 -0.05 28 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 1273.1635 1314.4138 1333.9080 Red. masses -- 1.3534 1.2585 1.2337 Frc consts -- 1.2926 1.2810 1.2933 IR Inten -- 9.7005 139.5425 347.9005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 -0.03 0.04 -0.05 0.04 0.05 -0.00 2 6 -0.02 -0.02 -0.05 -0.01 0.02 -0.02 0.05 0.04 0.02 3 6 0.01 0.01 0.04 0.02 -0.05 0.04 -0.00 -0.04 -0.02 4 1 0.10 0.02 -0.08 -0.02 0.07 -0.07 -0.13 0.02 0.05 5 1 -0.11 -0.04 0.02 -0.16 0.05 0.07 -0.01 0.08 0.02 6 1 -0.04 -0.02 -0.07 0.13 0.01 -0.13 0.08 0.01 0.03 7 1 0.20 0.03 -0.05 0.45 0.15 -0.01 -0.14 -0.06 0.00 8 1 0.08 0.03 0.02 -0.39 -0.15 0.03 -0.37 -0.15 -0.02 9 6 -0.07 -0.03 0.00 0.02 -0.05 0.05 -0.00 -0.00 -0.04 10 1 0.34 0.17 0.02 0.12 -0.00 -0.11 0.20 0.11 0.06 11 1 0.35 0.19 0.04 -0.18 0.05 0.08 -0.21 -0.12 -0.05 12 6 -0.01 -0.01 -0.06 0.00 0.04 -0.02 -0.04 -0.01 0.01 13 6 -0.04 -0.02 0.08 0.02 0.04 -0.01 -0.04 -0.02 0.04 14 6 0.02 0.01 -0.04 -0.00 -0.01 0.03 0.02 0.01 -0.02 15 1 0.09 0.05 0.11 -0.07 -0.03 -0.09 0.05 -0.01 0.06 16 1 -0.05 -0.02 0.09 -0.01 -0.01 -0.08 -0.03 -0.01 0.06 17 1 -0.13 -0.08 -0.04 0.04 0.05 0.04 -0.05 -0.03 -0.02 18 1 -0.05 0.11 0.09 -0.25 -0.24 -0.04 0.05 0.06 0.05 19 1 0.44 0.18 -0.06 -0.21 -0.17 -0.04 0.47 0.29 0.03 20 1 0.22 0.11 0.01 -0.17 -0.01 0.10 -0.31 -0.10 0.03 21 1 0.37 0.17 0.04 0.27 -0.01 -0.08 -0.23 -0.14 -0.05 22 1 0.17 0.03 -0.00 0.26 -0.05 0.01 0.08 -0.27 -0.12 23 8 -0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.00 -0.02 0.03 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 0.01 -0.01 25 1 0.02 0.01 -0.03 0.05 0.04 -0.08 0.05 0.03 -0.09 26 1 0.01 -0.01 0.01 0.02 0.00 -0.05 0.03 0.01 -0.12 27 1 0.01 0.01 0.00 0.02 0.06 -0.07 0.01 0.07 -0.10 28 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 1338.1766 1340.8867 1368.4069 Red. masses -- 1.2088 1.0827 1.1649 Frc consts -- 1.2754 1.1469 1.2852 IR Inten -- 593.8293 166.3499 68.7159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.00 -0.03 0.01 0.01 0.01 0.02 2 6 -0.01 0.00 -0.01 -0.02 0.02 -0.02 0.06 0.04 -0.00 3 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.01 -0.02 4 1 0.01 0.02 -0.03 0.02 -0.01 -0.00 -0.10 0.01 0.05 5 1 -0.04 0.00 0.02 0.08 -0.01 -0.03 0.01 0.06 0.00 6 1 0.01 -0.00 -0.04 -0.07 -0.01 0.03 -0.01 -0.01 0.06 7 1 0.12 0.03 -0.02 -0.32 -0.20 -0.07 -0.35 -0.18 -0.04 8 1 -0.03 -0.00 0.02 0.38 0.20 0.09 -0.13 -0.04 0.02 9 6 0.01 -0.01 0.01 0.02 -0.02 0.02 -0.02 -0.07 0.01 10 1 0.39 0.16 -0.02 0.10 0.02 -0.03 0.06 -0.03 -0.09 11 1 -0.36 -0.17 -0.00 -0.19 -0.03 0.03 0.24 0.18 0.06 12 6 0.04 -0.06 0.05 -0.01 0.02 -0.00 -0.00 -0.00 -0.01 13 6 -0.00 -0.04 -0.02 0.02 0.02 0.00 -0.03 -0.01 -0.01 14 6 -0.01 0.01 -0.02 -0.00 -0.00 0.02 0.00 -0.01 -0.02 15 1 0.04 0.04 0.08 -0.04 -0.06 -0.06 0.02 0.13 0.05 16 1 0.04 0.03 0.05 -0.03 -0.01 -0.04 0.06 0.02 0.04 17 1 0.01 -0.01 -0.03 0.02 -0.00 0.01 -0.02 0.05 0.01 18 1 0.35 0.25 0.00 -0.21 -0.15 -0.01 0.20 0.11 0.00 19 1 -0.12 0.05 0.09 0.07 -0.03 -0.02 -0.25 -0.06 -0.00 20 1 -0.22 -0.05 0.07 -0.39 -0.20 -0.06 -0.27 -0.12 -0.02 21 1 0.28 0.05 -0.04 0.42 0.24 0.06 0.06 0.05 0.03 22 1 -0.37 0.19 0.05 -0.03 -0.20 -0.10 0.48 0.39 0.23 23 8 0.00 0.03 -0.04 -0.00 -0.01 0.02 -0.00 0.01 -0.01 24 6 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.00 25 1 -0.09 -0.05 0.13 0.03 0.02 -0.06 0.01 0.03 -0.02 26 1 -0.05 -0.01 0.13 0.02 0.01 -0.09 -0.00 -0.02 0.09 27 1 -0.02 -0.10 0.14 0.00 0.05 -0.08 0.02 0.00 0.03 28 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1390.6621 1419.0404 1426.0539 Red. masses -- 1.3361 1.6085 1.2784 Frc consts -- 1.5225 1.9084 1.5318 IR Inten -- 119.5726 20.7674 10.7564 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.15 0.06 0.01 0.02 0.01 0.00 2 6 -0.08 -0.03 -0.01 -0.11 -0.04 -0.00 -0.01 -0.01 0.00 3 6 0.00 0.02 0.02 0.02 0.02 0.01 0.01 0.00 -0.00 4 1 0.11 -0.01 -0.07 0.03 0.01 0.00 -0.01 0.01 0.02 5 1 0.04 -0.06 -0.01 -0.03 -0.08 -0.02 -0.02 -0.01 -0.00 6 1 0.01 0.02 -0.08 -0.05 -0.02 -0.06 -0.02 -0.01 0.00 7 1 0.27 0.12 0.01 0.31 0.14 0.02 0.03 0.02 0.01 8 1 0.29 0.14 0.03 0.32 0.15 0.02 0.03 0.01 0.00 9 6 0.10 0.03 0.00 -0.09 -0.06 -0.01 -0.03 -0.01 -0.00 10 1 -0.31 -0.17 -0.04 0.23 0.10 0.01 0.08 0.05 0.03 11 1 -0.32 -0.14 -0.01 0.27 0.15 0.02 0.09 0.06 0.01 12 6 -0.05 -0.00 0.00 0.02 0.01 -0.00 0.01 0.02 -0.00 13 6 -0.07 -0.02 0.01 0.01 0.00 -0.01 0.03 0.02 0.01 14 6 0.01 -0.01 -0.03 0.01 0.02 0.02 -0.08 -0.10 -0.06 15 1 0.07 0.14 0.11 -0.03 -0.10 -0.08 0.04 0.41 0.26 16 1 0.08 0.03 0.14 -0.11 -0.05 -0.09 0.50 0.21 0.28 17 1 -0.04 0.10 0.01 -0.03 -0.12 -0.02 0.19 0.46 0.07 18 1 0.27 0.16 0.03 -0.03 -0.02 -0.01 -0.13 -0.07 0.01 19 1 0.09 0.14 0.02 -0.06 -0.04 -0.00 0.01 -0.07 -0.02 20 1 -0.09 -0.05 -0.00 -0.46 -0.20 0.01 -0.05 -0.02 -0.00 21 1 -0.00 0.00 -0.01 -0.44 -0.14 -0.02 -0.08 -0.03 -0.00 22 1 0.49 0.08 0.09 -0.02 0.06 0.02 -0.14 -0.13 -0.11 23 8 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 24 6 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 0.07 0.04 -0.10 -0.01 0.00 0.01 -0.00 -0.00 -0.00 26 1 0.03 -0.01 -0.06 -0.01 -0.00 0.02 0.01 0.00 -0.04 27 1 0.02 0.09 -0.09 -0.00 -0.01 0.01 0.00 0.02 -0.02 28 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 1431.9473 1483.1807 1498.2679 Red. masses -- 1.2493 1.2749 1.0548 Frc consts -- 1.5093 1.6524 1.3950 IR Inten -- 0.5417 34.6819 13.0870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.13 -0.01 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.41 -0.14 -0.36 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 1 0.56 -0.03 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.46 0.26 -0.22 0.00 0.00 0.01 -0.00 0.00 0.00 7 1 -0.04 -0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.04 -0.03 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.02 -0.01 -0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 10 1 0.05 0.02 -0.00 -0.00 -0.00 0.06 0.00 0.00 -0.01 11 1 0.06 0.03 0.00 0.03 0.11 0.03 0.00 -0.02 -0.00 12 6 0.00 0.00 0.00 0.08 0.07 0.02 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.08 -0.04 -0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.03 0.03 -0.04 0.00 -0.00 0.00 15 1 -0.00 0.01 0.00 0.10 -0.37 0.03 -0.01 0.02 -0.02 16 1 0.01 0.01 -0.00 -0.27 -0.13 0.49 0.01 0.01 -0.03 17 1 0.01 0.01 0.00 -0.08 0.34 0.08 -0.02 -0.02 -0.00 18 1 -0.01 -0.01 -0.00 0.20 0.09 0.00 -0.01 0.00 0.00 19 1 -0.01 -0.01 -0.00 -0.17 -0.28 -0.04 0.01 0.01 0.00 20 1 -0.04 -0.01 0.02 0.03 0.01 -0.02 -0.00 -0.00 0.01 21 1 -0.05 0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 22 1 -0.02 0.00 -0.00 -0.06 -0.15 -0.31 -0.01 0.01 0.02 23 8 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.05 -0.03 -0.03 25 1 -0.00 -0.00 0.01 0.05 -0.06 -0.06 -0.28 0.16 0.34 26 1 -0.00 0.00 0.01 0.12 -0.05 -0.09 0.40 -0.15 -0.25 27 1 -0.00 -0.01 0.01 0.02 0.14 -0.14 0.52 0.42 0.30 28 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 1504.4046 1506.2097 1509.6763 Red. masses -- 1.1343 1.0708 1.0585 Frc consts -- 1.5125 1.4313 1.4214 IR Inten -- 5.9980 0.0452 2.4292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.00 0.02 0.02 -0.00 -0.00 0.00 2 6 0.01 -0.01 -0.01 0.02 -0.02 -0.04 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 4 1 -0.02 0.01 0.02 -0.12 0.04 0.09 0.02 -0.01 -0.02 5 1 0.02 -0.06 -0.02 0.08 -0.26 -0.08 -0.01 0.04 0.01 6 1 -0.00 -0.00 -0.06 -0.03 -0.01 -0.29 0.00 0.00 0.05 7 1 -0.07 0.12 0.03 -0.22 0.42 0.12 0.02 -0.04 -0.01 8 1 -0.01 -0.01 0.14 -0.04 -0.03 0.49 0.01 0.00 -0.05 9 6 0.00 -0.02 -0.02 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 10 1 -0.02 -0.01 0.26 -0.02 -0.01 0.13 -0.01 -0.01 0.07 11 1 -0.10 0.24 0.06 -0.07 0.11 0.03 -0.02 0.07 0.02 12 6 0.05 0.03 0.01 -0.02 -0.01 -0.00 0.02 0.01 -0.00 13 6 -0.05 -0.04 0.01 0.02 0.01 -0.00 -0.02 0.01 0.01 14 6 0.02 -0.00 0.03 -0.01 0.00 -0.01 -0.05 0.02 -0.01 15 1 -0.14 0.39 -0.21 0.07 -0.15 0.12 0.22 -0.07 0.49 16 1 0.26 0.13 -0.28 -0.11 -0.05 0.06 -0.11 -0.03 -0.31 17 1 -0.24 -0.27 -0.02 0.15 0.07 -0.01 0.58 -0.20 -0.16 18 1 0.17 0.08 0.03 -0.06 -0.03 -0.01 0.06 0.00 0.01 19 1 -0.03 -0.18 -0.03 0.01 0.07 0.01 -0.04 -0.04 -0.01 20 1 0.02 0.01 -0.17 -0.01 0.00 -0.29 0.01 0.00 -0.01 21 1 0.07 -0.14 -0.04 0.10 -0.24 -0.06 0.01 -0.01 -0.00 22 1 -0.07 -0.04 -0.26 0.03 0.02 0.10 -0.01 -0.00 -0.01 23 8 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.02 0.01 0.02 25 1 0.07 -0.14 -0.08 -0.04 0.08 0.05 0.06 -0.21 -0.08 26 1 0.14 -0.06 -0.03 -0.08 0.03 0.01 0.21 -0.09 0.01 27 1 -0.02 0.12 -0.17 0.02 -0.07 0.11 -0.01 0.15 -0.19 28 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 1511.0271 1519.5083 1524.1186 Red. masses -- 1.0847 1.0416 1.1375 Frc consts -- 1.4591 1.4170 1.5568 IR Inten -- 0.6359 6.4280 129.4552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.02 2 6 -0.02 0.01 0.02 0.01 -0.02 0.01 0.01 0.00 0.00 3 6 -0.00 -0.01 -0.01 0.01 -0.04 0.03 0.00 0.00 0.01 4 1 0.09 -0.03 -0.08 -0.20 0.53 -0.43 -0.05 0.02 0.04 5 1 -0.05 0.19 0.06 0.37 0.31 0.12 0.03 -0.09 -0.03 6 1 0.02 0.01 0.20 -0.40 -0.23 -0.17 -0.02 -0.01 -0.10 7 1 0.12 -0.19 -0.06 -0.03 0.01 0.02 -0.01 -0.01 0.00 8 1 0.04 0.03 -0.23 0.03 -0.01 -0.02 -0.02 -0.01 -0.01 9 6 0.03 -0.03 -0.05 -0.00 0.00 -0.00 -0.01 -0.00 0.01 10 1 -0.04 -0.02 0.54 -0.00 0.00 -0.00 -0.01 -0.01 -0.08 11 1 -0.24 0.46 0.10 0.01 -0.01 -0.00 0.05 -0.04 -0.01 12 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.04 0.04 0.01 13 6 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.06 -0.02 0.01 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 15 1 0.02 -0.07 0.03 -0.00 0.00 -0.00 0.06 0.09 0.14 16 1 -0.05 -0.02 0.04 0.00 0.00 0.00 0.02 0.02 -0.18 17 1 0.04 0.05 0.00 -0.00 0.00 0.00 0.15 -0.15 -0.07 18 1 -0.04 -0.02 -0.01 -0.00 -0.00 0.00 0.13 0.05 0.02 19 1 0.02 0.03 0.01 0.00 0.00 0.00 -0.06 -0.15 -0.03 20 1 -0.00 0.00 -0.18 0.02 0.01 0.00 0.02 0.00 0.14 21 1 0.06 -0.15 -0.04 -0.02 -0.02 -0.00 -0.04 0.13 0.03 22 1 0.05 0.02 0.02 -0.00 -0.00 -0.00 0.01 -0.13 -0.19 23 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.03 -0.05 0.01 25 1 -0.07 0.18 0.10 0.00 -0.01 -0.00 0.03 0.57 0.00 26 1 -0.17 0.07 0.01 0.01 -0.00 0.00 -0.41 0.18 -0.34 27 1 0.03 -0.13 0.19 -0.00 0.00 -0.00 0.04 -0.12 0.19 28 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 1527.0923 1540.6862 1561.6883 Red. masses -- 1.0800 1.0959 1.1035 Frc consts -- 1.4838 1.5327 1.5856 IR Inten -- 9.3890 6.6478 55.1709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.02 -0.03 -0.05 -0.00 -0.00 -0.00 2 6 -0.01 -0.03 -0.03 0.01 -0.03 -0.04 0.00 -0.00 -0.00 3 6 -0.01 -0.03 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 4 1 0.22 -0.08 -0.19 0.08 -0.03 -0.08 -0.00 0.00 -0.00 5 1 -0.12 0.46 0.14 -0.06 0.20 0.06 0.00 0.00 0.00 6 1 0.06 0.03 0.50 0.01 0.00 0.22 -0.00 -0.00 0.00 7 1 -0.05 0.22 0.05 -0.13 0.32 0.08 -0.00 0.00 0.00 8 1 0.04 0.00 0.23 -0.01 -0.03 0.35 -0.01 -0.00 0.00 9 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.00 -0.01 -0.01 10 1 0.02 0.01 -0.23 -0.02 -0.01 0.22 0.02 0.01 0.11 11 1 0.11 -0.19 -0.04 -0.11 0.19 0.04 -0.02 0.10 0.02 12 6 0.01 0.01 0.00 -0.01 -0.00 0.00 0.03 -0.01 -0.04 13 6 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 15 1 0.01 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.00 -0.06 16 1 0.01 0.01 -0.03 -0.01 -0.00 0.01 0.01 0.00 0.06 17 1 0.01 -0.03 -0.01 0.00 0.01 0.00 -0.07 0.03 0.02 18 1 0.03 0.01 0.00 -0.01 -0.01 -0.00 -0.04 0.03 0.00 19 1 -0.02 -0.02 -0.01 0.02 0.01 0.00 -0.16 0.23 0.04 20 1 -0.01 0.01 -0.30 0.00 -0.02 0.53 0.02 0.01 0.02 21 1 0.10 -0.25 -0.06 -0.19 0.44 0.11 -0.01 0.02 0.00 22 1 -0.02 -0.04 -0.01 0.03 0.03 -0.02 -0.28 -0.03 0.61 23 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 24 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.02 0.07 25 1 0.02 0.11 -0.02 -0.02 -0.04 0.02 0.22 0.19 -0.25 26 1 -0.07 0.03 -0.09 0.02 -0.01 0.05 0.00 0.01 -0.39 27 1 0.00 -0.00 0.01 0.00 -0.02 0.02 -0.02 0.23 -0.25 28 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1621.4583 2744.4608 2778.9602 Red. masses -- 1.2935 1.0836 1.0991 Frc consts -- 2.0037 4.8087 5.0007 IR Inten -- 581.4180 371.7564 370.6191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 0.03 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.03 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 12 6 -0.06 -0.07 0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.08 0.03 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.02 -0.07 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.05 -0.03 0.04 0.01 -0.01 -0.00 -0.00 0.00 0.00 17 1 0.01 0.04 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 18 1 -0.08 -0.06 -0.03 -0.00 0.00 0.02 -0.00 0.00 0.00 19 1 0.21 -0.14 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.03 0.67 -0.46 -0.02 0.04 -0.00 -0.01 -0.00 -0.00 23 8 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.05 0.07 -0.06 0.06 0.02 -0.07 -0.05 -0.04 25 1 0.19 0.16 -0.16 0.10 0.04 0.10 0.55 -0.04 0.42 26 1 -0.02 -0.02 -0.28 -0.10 -0.15 -0.02 0.23 0.67 0.05 27 1 -0.03 0.18 -0.17 0.68 -0.53 -0.44 -0.01 -0.04 -0.03 28 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 2802.1718 3001.5633 3007.1455 Red. masses -- 1.0360 1.0585 1.0659 Frc consts -- 4.7929 5.6186 5.6790 IR Inten -- 449.8295 13.4956 32.7359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.06 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.03 0.03 5 1 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.03 6 1 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.03 0.00 7 1 0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.02 0.08 -0.27 8 1 -0.00 0.00 -0.00 0.03 -0.07 0.00 0.06 -0.13 0.01 9 6 -0.00 0.00 0.00 0.02 -0.03 -0.05 0.01 -0.02 -0.01 10 1 0.00 0.00 0.00 -0.27 0.57 -0.05 -0.13 0.27 -0.02 11 1 0.00 -0.00 0.00 0.05 -0.18 0.67 0.01 -0.03 0.11 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 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 19 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.05 20 1 0.00 -0.00 -0.00 0.05 -0.13 0.01 -0.11 0.27 -0.02 21 1 -0.00 0.00 -0.00 -0.02 0.09 -0.28 0.05 -0.24 0.80 22 1 -0.03 0.05 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 23 8 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.01 -0.04 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 25 1 -0.54 0.00 -0.43 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 0.26 0.62 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 0.17 -0.13 -0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3017.5431 3026.4005 3035.9229 Red. masses -- 1.0619 1.0888 1.0388 Frc consts -- 5.6968 5.8758 5.6411 IR Inten -- 100.5820 9.1217 37.3504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 -0.01 0.01 0.00 -0.00 0.01 -0.00 2 6 0.02 -0.04 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.01 3 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.04 -0.00 -0.02 4 1 -0.04 -0.05 -0.04 0.00 0.00 0.00 -0.28 -0.32 -0.27 5 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.19 0.57 6 1 0.01 -0.02 0.00 -0.00 0.01 -0.00 -0.24 0.51 -0.02 7 1 0.04 -0.18 0.57 -0.00 0.02 -0.06 -0.00 0.03 -0.10 8 1 -0.29 0.66 -0.02 0.03 -0.07 0.00 -0.01 0.02 0.00 9 6 0.01 -0.01 -0.00 0.02 -0.04 0.04 0.00 -0.01 0.01 10 1 -0.09 0.18 -0.01 -0.21 0.43 -0.02 -0.03 0.06 -0.00 11 1 0.00 -0.01 0.03 -0.02 0.11 -0.46 -0.01 0.03 -0.10 12 6 -0.00 0.00 -0.00 -0.00 0.01 -0.06 0.00 -0.00 0.01 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.02 0.00 -0.01 16 1 0.00 -0.00 0.00 0.02 -0.04 0.00 -0.03 0.06 -0.00 17 1 0.00 0.00 0.00 -0.00 0.01 -0.04 0.00 -0.01 0.03 18 1 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 19 1 0.00 -0.00 0.02 0.05 -0.14 0.68 -0.01 0.03 -0.14 20 1 0.00 -0.00 -0.00 0.08 -0.19 0.00 0.03 -0.08 0.00 21 1 0.01 -0.07 0.24 -0.00 0.01 -0.03 0.00 -0.01 0.05 22 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 23 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 27 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 3036.8622 3038.8330 3041.7831 Red. masses -- 1.0486 1.0829 1.1003 Frc consts -- 5.6981 5.8917 5.9983 IR Inten -- 25.5554 115.3291 3.2944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.01 -0.03 -0.00 0.01 -0.02 0.00 2 6 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.02 0.06 -0.05 3 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 4 1 0.04 0.05 0.04 -0.06 -0.07 -0.06 -0.01 -0.02 -0.01 5 1 -0.00 0.03 -0.08 0.00 -0.03 0.09 -0.00 0.03 -0.10 6 1 0.04 -0.08 0.00 -0.06 0.13 -0.00 -0.06 0.13 -0.00 7 1 -0.00 0.01 -0.04 0.01 -0.06 0.20 0.03 -0.17 0.61 8 1 -0.01 0.01 0.00 0.05 -0.12 -0.00 0.23 -0.51 -0.00 9 6 0.01 -0.01 0.01 -0.01 0.03 -0.03 0.01 -0.02 0.02 10 1 -0.06 0.12 -0.00 0.14 -0.29 0.01 -0.10 0.21 -0.01 11 1 -0.01 0.04 -0.15 0.02 -0.09 0.37 -0.01 0.05 -0.20 12 6 0.00 -0.00 0.01 -0.00 0.01 -0.05 0.00 -0.00 0.02 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.05 -0.02 0.00 -0.02 -0.00 -0.00 0.00 0.00 15 1 0.28 0.02 -0.15 0.09 0.01 -0.04 -0.01 -0.00 0.00 16 1 -0.37 0.72 -0.00 -0.13 0.24 -0.00 0.01 -0.03 -0.00 17 1 0.05 -0.11 0.34 0.02 -0.03 0.10 -0.00 0.00 -0.01 18 1 -0.00 -0.00 0.01 -0.00 0.00 -0.03 0.00 -0.00 0.01 19 1 -0.01 0.03 -0.15 0.05 -0.13 0.62 -0.02 0.05 -0.24 20 1 0.04 -0.10 0.00 -0.14 0.34 -0.01 -0.11 0.26 -0.00 21 1 -0.00 0.01 -0.02 0.00 -0.02 0.04 0.00 0.01 -0.04 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 23 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 28 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3068.7636 3098.7874 3102.4511 Red. masses -- 1.1012 1.1028 1.1021 Frc consts -- 6.1101 6.2392 6.2501 IR Inten -- 88.8988 104.4109 71.8989 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.03 -0.00 0.01 -0.00 0.00 -0.00 0.00 2 6 0.01 -0.03 0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.00 3 6 -0.00 0.01 -0.01 -0.03 0.06 -0.06 -0.02 -0.07 -0.06 4 1 -0.01 0.00 -0.01 0.05 0.07 0.04 0.48 0.53 0.43 5 1 0.01 -0.04 0.12 0.02 -0.21 0.68 0.01 -0.11 0.27 6 1 0.05 -0.12 0.00 0.28 -0.58 0.00 -0.20 0.39 -0.02 7 1 -0.02 0.06 -0.23 0.01 -0.05 0.16 0.00 -0.01 0.04 8 1 -0.11 0.25 0.00 0.06 -0.14 0.00 -0.03 0.07 -0.00 9 6 0.01 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.10 0.20 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 11 1 -0.01 0.04 -0.18 -0.00 -0.00 0.01 -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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 -0.01 0.01 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.31 0.72 -0.01 0.03 -0.08 0.00 -0.00 0.01 0.00 21 1 -0.01 0.09 -0.34 0.00 -0.01 0.05 0.00 0.00 -0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3109.8127 3148.0451 3182.1422 Red. masses -- 1.0902 1.1019 1.0894 Frc consts -- 6.2121 6.4337 6.4992 IR Inten -- 24.0974 20.8623 28.0380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 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 -0.02 0.00 0.00 -0.08 14 6 -0.05 0.05 -0.05 -0.06 -0.01 0.07 0.01 0.01 -0.02 15 1 0.34 0.04 -0.19 0.75 0.07 -0.38 -0.15 -0.02 0.07 16 1 0.21 -0.42 -0.01 0.04 -0.10 0.01 0.00 -0.00 -0.00 17 1 0.10 -0.21 0.75 -0.08 0.13 -0.44 0.02 -0.04 0.13 18 1 0.00 0.00 -0.05 -0.01 -0.01 0.21 -0.03 -0.06 0.97 19 1 0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.01 0.04 20 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 23 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 28 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 35 and mass 78.91834 Molecular mass: 209.05410 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2116.737138 4601.202182 6402.365952 X 0.995633 0.093157 0.006130 Y -0.093054 0.995543 -0.015332 Z -0.007531 0.014695 0.999864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04092 0.01882 0.01353 Rotational constants (GHZ): 0.85261 0.39223 0.28189 1 imaginary frequencies ignored. Zero-point vibrational energy 639321.8 (Joules/Mol) 152.80157 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.15 91.32 98.47 99.41 133.45 (Kelvin) 149.82 192.78 202.14 237.56 257.73 293.52 322.08 358.30 368.15 404.74 471.05 613.63 680.08 727.48 1077.39 1145.27 1270.35 1287.29 1342.48 1369.89 1411.01 1441.60 1481.41 1526.70 1537.76 1557.50 1563.31 1641.95 1668.43 1733.21 1734.31 1757.11 1791.08 1831.80 1891.15 1919.20 1925.34 1929.24 1968.83 2000.85 2041.68 2051.77 2060.25 2133.97 2155.67 2164.50 2167.10 2172.09 2174.03 2186.23 2192.87 2197.15 2216.70 2246.92 2332.92 3948.67 3998.30 4031.70 4318.58 4326.61 4341.57 4354.32 4368.02 4369.37 4372.20 4376.45 4415.27 4458.46 4463.74 4474.33 4529.33 4578.39 Zero-point correction= 0.243505 (Hartree/Particle) Thermal correction to Energy= 0.258076 Thermal correction to Enthalpy= 0.259020 Thermal correction to Gibbs Free Energy= 0.199896 Sum of electronic and zero-point Energies= -2962.456851 Sum of electronic and thermal Energies= -2962.442280 Sum of electronic and thermal Enthalpies= -2962.441336 Sum of electronic and thermal Free Energies= -2962.500460 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 161.945 48.724 124.437 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.916 Rotational 0.889 2.981 32.500 Vibrational 160.167 42.763 50.021 Vibration 1 0.594 1.980 5.171 Vibration 2 0.597 1.972 4.346 Vibration 3 0.598 1.969 4.198 Vibration 4 0.598 1.969 4.179 Vibration 5 0.602 1.954 3.601 Vibration 6 0.605 1.946 3.375 Vibration 7 0.613 1.919 2.888 Vibration 8 0.615 1.913 2.797 Vibration 9 0.624 1.885 2.490 Vibration 10 0.629 1.868 2.337 Vibration 11 0.640 1.834 2.097 Vibration 12 0.649 1.805 1.928 Vibration 13 0.662 1.764 1.737 Vibration 14 0.666 1.753 1.690 Vibration 15 0.681 1.708 1.526 Vibration 16 0.711 1.621 1.273 Vibration 17 0.788 1.413 0.870 Vibration 18 0.830 1.311 0.730 Vibration 19 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.113327D-91 -91.945666 -211.712720 Total V=0 0.114465D+21 20.058672 46.186799 Vib (Bot) 0.337448-106 -106.471793 -245.160363 Vib (Bot) 1 0.494808D+01 0.694437 1.599000 Vib (Bot) 2 0.325205D+01 0.512158 1.179287 Vib (Bot) 3 0.301423D+01 0.479176 1.103345 Vib (Bot) 4 0.298543D+01 0.475007 1.093743 Vib (Bot) 5 0.221571D+01 0.345512 0.795571 Vib (Bot) 6 0.196923D+01 0.294296 0.677642 Vib (Bot) 7 0.151998D+01 0.181839 0.418700 Vib (Bot) 8 0.144706D+01 0.160487 0.369536 Vib (Bot) 9 0.122244D+01 0.087229 0.200853 Vib (Bot) 10 0.112159D+01 0.049836 0.114751 Vib (Bot) 11 0.975873D+00 -0.010607 -0.024423 Vib (Bot) 12 0.882183D+00 -0.054441 -0.125356 Vib (Bot) 13 0.784086D+00 -0.105637 -0.243237 Vib (Bot) 14 0.760607D+00 -0.118840 -0.273639 Vib (Bot) 15 0.682990D+00 -0.165586 -0.381276 Vib (Bot) 16 0.571607D+00 -0.242902 -0.559303 Vib (Bot) 17 0.409651D+00 -0.387586 -0.892449 Vib (Bot) 18 0.356044D+00 -0.448497 -1.032702 Vib (Bot) 19 0.323424D+00 -0.490228 -1.128792 Vib (V=0) 0.340836D+06 5.532545 12.739156 Vib (V=0) 1 0.547328D+01 0.738248 1.699878 Vib (V=0) 2 0.379027D+01 0.578670 1.332436 Vib (V=0) 3 0.355542D+01 0.550891 1.268473 Vib (V=0) 4 0.352701D+01 0.547406 1.260450 Vib (V=0) 5 0.277142D+01 0.442703 1.019360 Vib (V=0) 6 0.253171D+01 0.403415 0.928896 Vib (V=0) 7 0.210011D+01 0.322242 0.741989 Vib (V=0) 8 0.203101D+01 0.307712 0.708533 Vib (V=0) 9 0.182075D+01 0.260249 0.599247 Vib (V=0) 10 0.172800D+01 0.237543 0.546962 Vib (V=0) 11 0.159651D+01 0.203171 0.467818 Vib (V=0) 12 0.151402D+01 0.180133 0.414772 Vib (V=0) 13 0.142994D+01 0.155318 0.357633 Vib (V=0) 14 0.141023D+01 0.149291 0.343754 Vib (V=0) 15 0.134645D+01 0.129190 0.297470 Vib (V=0) 16 0.125943D+01 0.100174 0.230660 Vib (V=0) 17 0.114639D+01 0.059331 0.136614 Vib (V=0) 18 0.111381D+01 0.046813 0.107790 Vib (V=0) 19 0.109549D+01 0.039607 0.091198 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118807D+09 8.074842 18.593011 Rotational 0.282673D+07 6.451285 14.854633 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002432 -0.000000621 -0.000002171 2 6 0.000004620 -0.000002681 -0.000002192 3 6 0.000005500 -0.000001940 -0.000004189 4 1 0.000007066 -0.000003459 -0.000004139 5 1 0.000006044 -0.000000880 -0.000006200 6 1 0.000004063 -0.000000867 -0.000003811 7 1 0.000004166 -0.000003791 -0.000000197 8 1 0.000006125 -0.000003792 -0.000002568 9 6 0.000001558 -0.000001338 -0.000000160 10 1 0.000003010 -0.000002362 -0.000000616 11 1 0.000001158 -0.000002495 0.000001793 12 6 -0.000000631 0.000000760 -0.000000076 13 6 -0.000001974 0.000000239 0.000001968 14 6 -0.000004097 0.000002329 0.000001944 15 1 -0.000004785 0.000001749 0.000003585 16 1 -0.000005517 0.000003406 0.000002352 17 1 -0.000003704 0.000003403 0.000000131 18 1 -0.000002032 -0.000001099 0.000003893 19 1 -0.000000407 0.000001992 -0.000002055 20 1 0.000000912 0.000000499 -0.000001710 21 1 0.000002894 0.000000513 -0.000004163 22 1 -0.000002252 0.000001902 0.000000267 23 8 -0.000003932 0.000003210 0.000000605 24 6 -0.000005032 0.000002160 0.000003362 25 1 -0.000004574 0.000001156 0.000004052 26 1 -0.000006987 0.000003250 0.000004297 27 1 -0.000004344 0.000000686 0.000004403 28 35 0.000000717 -0.000001927 0.000001596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007066 RMS 0.000003174 B after Tr= -0.012008 -0.002364 -0.013169 Rot= 0.999999 0.000650 0.000042 0.000950 Ang= 0.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 H,9,B9,1,A8,2,D7,0 H,9,B10,1,A9,2,D8,0 C,9,B11,1,A10,2,D9,0 C,12,B12,9,A11,1,D10,0 C,13,B13,12,A12,9,D11,0 H,14,B14,13,A13,12,D12,0 H,14,B15,13,A14,12,D13,0 H,14,B16,13,A15,12,D14,0 H,13,B17,12,A16,9,D15,0 H,12,B18,9,A17,1,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 O,22,B22,1,A21,2,D20,0 C,23,B23,22,A22,1,D21,0 H,24,B24,23,A23,22,D22,0 H,24,B25,23,A24,25,D23,0 H,24,B26,23,A25,25,D24,0 Br,22,B27,23,A26,24,D25,0 Variables: B1=1.53320467 B2=1.53245579 B3=1.09649081 B4=1.09733438 B5=1.09724935 B6=1.09976508 B7=1.09985274 B8=1.53398797 B9=1.10088541 B10=1.1009209 B11=1.52783608 B12=1.44664174 B13=1.5073815 B14=1.09236914 B15=1.09945483 B16=1.09444512 B17=1.08764317 B18=1.09997051 B19=1.09828169 B20=1.1012972 B21=2.75448213 B22=1.48557157 B23=1.36826145 B24=1.11902107 B25=1.1191514 B26=1.12388341 B27=4.25658618 A1=113.29304259 A2=111.56551983 A3=111.12852888 A4=111.07829648 A5=109.20387794 A6=109.33898074 A7=113.69761505 A8=110.18882814 A9=108.98976964 A10=112.6361984 A11=117.33353027 A12=118.22445523 A13=112.19411915 A14=108.01572135 A15=111.29837866 A16=115.46106997 A17=111.56091641 A18=110.22672722 A19=109.05723537 A20=152.69239222 A21=108.59327061 A22=102.77963237 A23=114.67106721 A24=114.28029438 A25=113.59041971 A26=160.06171737 D1=179.70632287 D2=-60.1010395 D3=59.50803415 D4=122.14307781 D5=-122.30548106 D6=179.61799714 D7=-60.26031833 D8=55.74421772 D9=176.93657717 D10=-171.09505946 D11=-178.0251797 D12=176.40738367 D13=-63.82671333 D14=54.15229845 D15=40.96140158 D16=58.66749041 D17=-58.73744711 D18=57.48268133 D19=-124.14875411 D20=75.94727199 D21=-111.10379472 D22=116.15464798 D23=121.14828454 D24=-119.77764276 D25=32.3934696 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.163813D+01 0.416371D+01 0.138887D+02 x -0.364097D+00 -0.925442D+00 -0.308694D+01 y -0.882055D+00 -0.224196D+01 -0.747837D+01 z 0.133150D+01 0.338433D+01 0.112889D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.176098D+03 0.260951D+02 0.290347D+02 aniso 0.117387D+03 0.173949D+02 0.193545D+02 xx 0.191486D+03 0.283753D+02 0.315718D+02 yx 0.598975D+02 0.887590D+01 0.987577D+01 yy 0.195126D+03 0.289147D+02 0.321720D+02 zx 0.931187D+01 0.137988D+01 0.153532D+01 zy -0.520930D+01 -0.771939D+00 -0.858898D+00 zz 0.141682D+03 0.209951D+02 0.233603D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00513423 -0.00206276 0.00553467 6 0.64483839 1.55274310 2.36517840 6 3.48627025 1.99135863 2.71194072 1 3.88213292 3.11521918 4.40713783 1 4.50308246 0.19354651 2.89643012 1 4.28941075 2.99721181 1.08632388 1 -0.32733504 3.38656753 2.25977535 1 -0.11655948 0.59702002 4.04645717 6 -2.83414550 -0.46662125 -0.34917211 1 -3.60014401 -1.50907817 1.28008454 1 -3.82141799 1.36442737 -0.37710679 6 -3.43028022 -1.89713218 -2.78518075 6 -6.05937638 -2.11364760 -3.50239764 6 -6.69722606 -3.59039885 -5.85325352 1 -8.73427454 -3.73521528 -6.15443021 1 -5.85244031 -2.60862631 -7.47780458 1 -5.89458122 -5.49526605 -5.78469846 1 -7.19352821 -0.42239965 -3.22340980 1 -2.47431316 -3.74206016 -2.84107810 1 0.72316866 0.94640277 -1.69515313 1 0.99089566 -1.83198390 0.10969173 1 -2.44774877 -0.73294151 -4.52695512 8 -1.16264474 0.79899883 -6.49741982 6 -2.91603525 2.62022920 -7.03988905 1 -2.31478333 4.59230093 -6.56962778 1 -3.48874376 2.69754267 -9.07428963 1 -4.75087469 2.37018588 -5.99993511 35 -8.33271478 -4.33504929 -0.39241460 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.163813D+01 0.416371D+01 0.138887D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.163813D+01 0.416371D+01 0.138887D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.176098D+03 0.260951D+02 0.290347D+02 aniso 0.117387D+03 0.173949D+02 0.193545D+02 xx 0.185528D+03 0.274924D+02 0.305894D+02 yx 0.469987D+02 0.696448D+01 0.774903D+01 yy 0.167597D+03 0.248353D+02 0.276330D+02 zx -0.315567D+02 -0.467623D+01 -0.520300D+01 zy -0.361592D+02 -0.535824D+01 -0.596185D+01 zz 0.175170D+03 0.259575D+02 0.288816D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C8H18Br1O1(1-)\BESSELMAN\20- Sep-2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll,tight) SCRF= (PCM,Solvent=Methanol) Geom=Connectivity FREQ int=grid=ultrafine\\C8H1 8OBr(-1)\\-1,1\C,0.0020639708,-0.0026733831,0.0023967042\C,-0.00049541 3,-0.006190886,1.5355952038\C,1.4060421068,-0.0092782536,2.143923589\H ,1.3711689904,-0.0065260779,3.239856246\H,1.9705607117,-0.8965748529,1 .8306086677\H,1.9755242255,0.8730073394,1.8257752342\H,-0.5525958981,0 .8730207134,1.8984384907\H,-0.5567883266,-0.8835098533,1.8968785776\C, -1.4015249988,-0.008930316,-0.6164877452\H,-1.9510373828,-0.9098225513 ,-0.3028350439\H,-1.9704124375,0.8475012332,-0.2228903463\C,-1.3718984 248,0.0700787777,-2.1419918926\C,-2.6333221524,0.2700374363,-2.8214026 901\C,-2.6335686189,0.3056848665,-4.3283626052\H,-3.6416700686,0.39828 85238,-4.7387604116\H,-2.0419334223,1.1755069983,-4.6480158118\H,-2.16 19182517,-0.5886865067,-4.7472371675\H,-3.3090319942,0.9819992762,-2.3 529006023\H,-0.8087807293,-0.7675422869,-2.5792841775\H,0.5385716435,0 .8784645412,-0.3744031569\H,0.5611691564,-0.8802694689,-0.3582721422\H ,-0.7019431009,1.049582796,-2.4438867602\O,0.1378138842,2.2471594668,- 2.7037736991\C,-0.7645769015,3.2726005337,-2.6243955207\H,-0.579283865 3,3.9942734212,-1.789492603\H,-0.8228035326,3.90665248,-3.5447691595\H ,-1.8226533661,2.9292249066,-2.464141716\Br,-4.0917193762,-1.524201279 3,-2.3840682175\\Version=ES64L-G16RevC.01\State=1-A\HF=-2962.700356\RM SD=9.987e-09\RMSF=3.174e-06\ZeroPoint=0.2435048\Thermal=0.2580757\ETot =-2962.4422803\HTot=-2962.4413361\GTot=-2962.50046\Dipole=-0.364097,-0 .8820551,1.3314978\DipoleDeriv=0.1368525,-0.0228411,-0.028224,-0.06020 64,0.2297652,0.0125461,-0.0520828,0.0431661,0.0670358,0.1299538,0.0059 132,-0.0846784,0.0180563,0.2523545,-0.0019812,0.0067108,-0.0003659,0.1 72402,0.1200122,-0.0004523,-0.0129071,-0.0026894,0.1705874,-0.0001169, -0.0925584,-0.0002456,0.0680551,0.0011788,-0.0003359,-0.0385239,0.0004 303,0.0699801,-0.0000334,-0.0545654,-0.0009625,-0.2597108,-0.0588108,0 .1021391,0.0075179,0.1306701,-0.1188988,-0.0562281,0.0450225,-0.078141 9,0.0399279,-0.058537,-0.1022577,0.0092249,-0.1287703,-0.1149709,0.056 4002,0.0464734,0.0777266,0.0405575,-0.0767171,0.1275781,0.0422064,0.13 04112,-0.13043,-0.0892771,0.01805,-0.0661749,-0.0347162,-0.0770556,-0. 1281266,0.0452918,-0.1315197,-0.132049,0.0924303,0.013466,0.0650853,-0 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00000088,0.00000620,-0.00000406,0.00000087,0.00000381,-0.00000417,0.00 000379,0.00000020,-0.00000613,0.00000379,0.00000257,-0.00000156,0.0000 0134,0.00000016,-0.00000301,0.00000236,0.00000062,-0.00000116,0.000002 49,-0.00000179,0.00000063,-0.00000076,0.00000008,0.00000197,-0.0000002 4,-0.00000197,0.00000410,-0.00000233,-0.00000194,0.00000478,-0.0000017 5,-0.00000359,0.00000552,-0.00000341,-0.00000235,0.00000370,-0.0000034 0,-0.00000013,0.00000203,0.00000110,-0.00000389,0.00000041,-0.00000199 ,0.00000205,-0.00000091,-0.00000050,0.00000171,-0.00000289,-0.00000051 ,0.00000416,0.00000225,-0.00000190,-0.00000027,0.00000393,-0.00000321, -0.00000060,0.00000503,-0.00000216,-0.00000336,0.00000457,-0.00000116, -0.00000405,0.00000699,-0.00000325,-0.00000430,0.00000434,-0.00000069, -0.00000440,-0.00000072,0.00000193,-0.00000160\\\@ The archive entry for this job was punched. WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 5 hours 11 minutes 35.0 seconds. Elapsed time: 0 days 0 hours 26 minutes 9.4 seconds. File lengths (MBytes): RWF= 286 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 20 09:31:23 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/522417/Gau-22791.chk" ------------ C8H18OBr(-1) ------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0020639708,-0.0026733831,0.0023967042 C,0,-0.000495413,-0.006190886,1.5355952038 C,0,1.4060421068,-0.0092782536,2.143923589 H,0,1.3711689904,-0.0065260779,3.239856246 H,0,1.9705607117,-0.8965748529,1.8306086677 H,0,1.9755242255,0.8730073394,1.8257752342 H,0,-0.5525958981,0.8730207134,1.8984384907 H,0,-0.5567883266,-0.8835098533,1.8968785776 C,0,-1.4015249988,-0.008930316,-0.6164877452 H,0,-1.9510373828,-0.9098225513,-0.3028350439 H,0,-1.9704124375,0.8475012332,-0.2228903463 C,0,-1.3718984248,0.0700787777,-2.1419918926 C,0,-2.6333221524,0.2700374363,-2.8214026901 C,0,-2.6335686189,0.3056848665,-4.3283626052 H,0,-3.6416700686,0.3982885238,-4.7387604116 H,0,-2.0419334223,1.1755069983,-4.6480158118 H,0,-2.1619182517,-0.5886865067,-4.7472371675 H,0,-3.3090319942,0.9819992762,-2.3529006023 H,0,-0.8087807293,-0.7675422869,-2.5792841775 H,0,0.5385716435,0.8784645412,-0.3744031569 H,0,0.5611691564,-0.8802694689,-0.3582721422 H,0,-0.7019431009,1.049582796,-2.4438867602 O,0,0.1378138842,2.2471594668,-2.7037736991 C,0,-0.7645769015,3.2726005337,-2.6243955207 H,0,-0.5792838653,3.9942734212,-1.789492603 H,0,-0.8228035326,3.90665248,-3.5447691595 H,0,-1.8226533661,2.9292249066,-2.464141716 Br,0,-4.0917193762,-1.5242012793,-2.3840682175 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.534 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.1013 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5325 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0998 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0999 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0965 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0973 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0972 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1009 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1009 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5278 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4466 calculate D2E/DX2 analytically ! ! R15 R(12,19) 1.1 calculate D2E/DX2 analytically ! ! R16 R(12,22) 1.2245 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5074 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0876 calculate D2E/DX2 analytically ! ! R19 R(13,28) 2.3532 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0924 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0995 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.4856 calculate D2E/DX2 analytically ! ! R24 R(23,24) 1.3683 calculate D2E/DX2 analytically ! ! R25 R(24,25) 1.119 calculate D2E/DX2 analytically ! ! R26 R(24,26) 1.1192 calculate D2E/DX2 analytically ! ! R27 R(24,27) 1.1239 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.6976 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 110.2267 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.0572 calculate D2E/DX2 analytically ! ! A4 A(9,1,20) 108.1695 calculate D2E/DX2 analytically ! ! A5 A(9,1,21) 109.2169 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.1985 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.293 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.2039 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.339 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.3543 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.404 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 105.9864 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5655 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.1285 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.0783 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.6841 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.7156 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.4811 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 110.1888 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 108.9898 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.6362 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.0698 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.6621 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.0724 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.3335 calculate D2E/DX2 analytically ! ! A26 A(9,12,19) 111.5609 calculate D2E/DX2 analytically ! ! A27 A(9,12,22) 107.3462 calculate D2E/DX2 analytically ! ! A28 A(13,12,19) 111.404 calculate D2E/DX2 analytically ! ! A29 A(13,12,22) 104.52 calculate D2E/DX2 analytically ! ! A30 A(19,12,22) 103.3575 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 118.2245 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 115.4611 calculate D2E/DX2 analytically ! ! A33 A(12,13,28) 110.3486 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 114.5223 calculate D2E/DX2 analytically ! ! A35 A(14,13,28) 101.7549 calculate D2E/DX2 analytically ! ! A36 A(18,13,28) 91.9499 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 112.1941 calculate D2E/DX2 analytically ! ! A38 A(13,14,16) 108.0157 calculate D2E/DX2 analytically ! ! A39 A(13,14,17) 111.2984 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 108.6816 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 108.8561 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 107.6582 calculate D2E/DX2 analytically ! ! A43 A(22,23,24) 102.7796 calculate D2E/DX2 analytically ! ! A44 A(23,24,25) 114.6711 calculate D2E/DX2 analytically ! ! A45 A(23,24,26) 114.2803 calculate D2E/DX2 analytically ! ! A46 A(23,24,27) 113.5904 calculate D2E/DX2 analytically ! ! A47 A(25,24,26) 104.8816 calculate D2E/DX2 analytically ! ! A48 A(25,24,27) 104.2729 calculate D2E/DX2 analytically ! ! A49 A(26,24,27) 103.9678 calculate D2E/DX2 analytically ! ! A50 L(12,22,23,2,-1) 175.7976 calculate D2E/DX2 analytically ! ! A51 L(12,22,23,2,-2) 180.6554 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 179.618 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -58.2389 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 57.3125 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -58.7374 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,7) 63.4056 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,8) 178.9571 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 57.4827 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,7) 179.6258 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,8) -64.8228 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -60.2603 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) 55.7442 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 176.9366 calculate D2E/DX2 analytically ! ! D13 D(20,1,9,10) 176.9581 calculate D2E/DX2 analytically ! ! D14 D(20,1,9,11) -67.0374 calculate D2E/DX2 analytically ! ! D15 D(20,1,9,12) 54.155 calculate D2E/DX2 analytically ! ! D16 D(21,1,9,10) 61.7866 calculate D2E/DX2 analytically ! ! D17 D(21,1,9,11) 177.7912 calculate D2E/DX2 analytically ! ! D18 D(21,1,9,12) -61.0165 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 179.7063 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -60.101 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,6) 59.508 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,4) 57.6471 calculate D2E/DX2 analytically ! ! D23 D(7,2,3,5) 177.8398 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,6) -62.5512 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -58.0244 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,5) 62.1683 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,6) -178.2226 calculate D2E/DX2 analytically ! ! D28 D(1,9,12,13) -171.0951 calculate D2E/DX2 analytically ! ! D29 D(1,9,12,19) 58.6675 calculate D2E/DX2 analytically ! ! D30 D(1,9,12,22) -53.8934 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,13) 65.8073 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,19) -64.4302 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,22) -176.9911 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -49.9498 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,19) 179.8127 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,22) 67.2519 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,14) -178.0252 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,18) 40.9614 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,28) -61.5588 calculate D2E/DX2 analytically ! ! D40 D(19,12,13,14) -47.7148 calculate D2E/DX2 analytically ! ! D41 D(19,12,13,18) 171.2717 calculate D2E/DX2 analytically ! ! D42 D(19,12,13,28) 68.7516 calculate D2E/DX2 analytically ! ! D43 D(22,12,13,14) 63.2531 calculate D2E/DX2 analytically ! ! D44 D(22,12,13,18) -77.7603 calculate D2E/DX2 analytically ! ! D45 D(22,12,13,28) 179.7195 calculate D2E/DX2 analytically ! ! D46 D(9,12,23,24) -84.5286 calculate D2E/DX2 analytically ! ! D47 D(13,12,23,24) 40.3981 calculate D2E/DX2 analytically ! ! D48 D(19,12,23,24) 158.0771 calculate D2E/DX2 analytically ! ! D49 D(12,13,14,15) 176.4074 calculate D2E/DX2 analytically ! ! D50 D(12,13,14,16) -63.8267 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,17) 54.1523 calculate D2E/DX2 analytically ! ! D52 D(18,13,14,15) -42.2272 calculate D2E/DX2 analytically ! ! D53 D(18,13,14,16) 77.5387 calculate D2E/DX2 analytically ! ! D54 D(18,13,14,17) -164.4823 calculate D2E/DX2 analytically ! ! D55 D(28,13,14,15) 55.4232 calculate D2E/DX2 analytically ! ! D56 D(28,13,14,16) 175.1891 calculate D2E/DX2 analytically ! ! D57 D(28,13,14,17) -66.8319 calculate D2E/DX2 analytically ! ! D58 D(22,23,24,25) 116.1546 calculate D2E/DX2 analytically ! ! D59 D(22,23,24,26) -122.6971 calculate D2E/DX2 analytically ! ! D60 D(22,23,24,27) -3.623 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002064 -0.002673 0.002397 2 6 0 -0.000495 -0.006191 1.535595 3 6 0 1.406042 -0.009278 2.143924 4 1 0 1.371169 -0.006526 3.239856 5 1 0 1.970561 -0.896575 1.830609 6 1 0 1.975524 0.873007 1.825775 7 1 0 -0.552596 0.873021 1.898438 8 1 0 -0.556788 -0.883510 1.896879 9 6 0 -1.401525 -0.008930 -0.616488 10 1 0 -1.951037 -0.909823 -0.302835 11 1 0 -1.970412 0.847501 -0.222890 12 6 0 -1.371898 0.070079 -2.141992 13 6 0 -2.633322 0.270037 -2.821403 14 6 0 -2.633569 0.305685 -4.328363 15 1 0 -3.641670 0.398289 -4.738760 16 1 0 -2.041933 1.175507 -4.648016 17 1 0 -2.161918 -0.588687 -4.747237 18 1 0 -3.309032 0.981999 -2.352901 19 1 0 -0.808781 -0.767542 -2.579284 20 1 0 0.538572 0.878465 -0.374403 21 1 0 0.561169 -0.880269 -0.358272 22 1 0 -0.701943 1.049583 -2.443887 23 8 0 0.137814 2.247159 -2.703774 24 6 0 -0.764577 3.272601 -2.624396 25 1 0 -0.579284 3.994273 -1.789493 26 1 0 -0.822804 3.906652 -3.544769 27 1 0 -1.822653 2.929225 -2.464142 28 35 0 -4.091719 -1.524201 -2.384068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533205 0.000000 3 C 2.560730 1.532456 0.000000 4 H 3.515054 2.187686 1.096491 0.000000 5 H 2.831324 2.182860 1.097334 1.771281 0.000000 6 H 2.825964 2.182166 1.097249 1.771567 1.769596 7 H 2.160894 1.099765 2.162170 2.504771 3.082594 8 H 2.162695 1.099853 2.162872 2.507929 2.528251 9 C 1.533988 2.567947 3.937297 4.749655 4.259948 10 H 2.175015 2.828602 4.250599 4.940006 4.464380 11 H 2.159679 2.775182 4.211452 4.887345 4.773880 12 C 2.547836 3.925711 5.108064 6.041074 5.280910 13 C 3.872141 5.098187 6.406945 7.269890 6.648152 14 C 5.079087 6.435553 7.635977 8.568158 7.783082 15 H 5.993008 7.265624 8.544990 9.431371 8.736728 16 H 5.214630 6.618227 7.708612 8.675540 7.897228 17 H 5.252166 6.669710 7.781655 8.753015 7.774332 18 H 4.180952 5.200321 6.590598 7.359374 6.993203 19 H 2.812040 4.262067 5.271536 6.260489 5.214263 20 H 1.098282 2.172856 2.807590 3.813043 3.172292 21 H 1.101297 2.160142 2.780903 3.790258 2.603430 22 H 2.754482 4.176477 5.158759 6.141506 5.403806 23 O 3.521865 4.803016 5.495460 6.475106 5.814005 24 C 4.267926 5.351618 6.182166 7.050073 6.686558 25 H 4.418644 5.234016 5.953294 6.716027 6.597518 26 H 5.342810 6.465032 7.256962 8.133734 7.731013 27 H 4.243752 5.285340 6.347719 7.166221 6.889855 28 Br 4.976879 5.865682 7.281695 7.985926 7.410038 6 7 8 9 10 6 H 0.000000 7 H 2.529164 0.000000 8 H 3.082696 1.756536 0.000000 9 C 4.259921 2.797029 2.792039 0.000000 10 H 4.809090 3.159078 2.604489 1.100885 0.000000 11 H 4.446133 2.551645 3.080285 1.100921 1.759248 12 C 5.252914 4.200125 4.229209 1.527836 2.162893 13 C 6.572770 5.193256 5.282503 2.541023 2.863698 14 C 7.709670 6.589793 6.669395 3.923637 4.260068 15 H 8.652824 7.336222 7.429078 4.709268 4.924107 16 H 7.625054 6.720542 7.020032 4.250439 4.820525 17 H 7.903130 6.992247 6.841611 4.239977 4.460976 18 H 6.737933 5.067909 5.395887 2.763269 3.102565 19 H 5.463360 4.775676 4.484750 2.186186 2.550924 20 H 2.627860 2.521207 3.076213 2.147103 3.066145 21 H 3.137586 3.067123 2.517051 2.162886 2.512992 22 H 5.042819 4.348479 4.753963 2.224691 3.159685 23 O 5.077626 4.852348 5.607991 3.437480 4.482671 24 C 5.750671 5.124348 6.144782 3.899467 4.928488 25 H 5.416596 4.831539 6.114132 4.251783 5.304905 26 H 6.773211 6.237343 7.254512 4.923570 5.914514 27 H 6.087493 4.987297 5.929406 3.496274 4.407495 28 Br 7.764073 6.050779 5.588625 3.557743 3.048198 11 12 13 14 15 11 H 0.000000 12 C 2.155355 0.000000 13 C 2.743206 1.446642 0.000000 14 C 4.193834 2.535259 1.507381 0.000000 15 H 4.836112 3.464505 2.170132 1.092369 0.000000 16 H 4.437842 2.819765 2.122765 1.099455 1.780859 17 H 4.750687 2.800965 2.160664 1.094445 1.778723 18 H 2.519313 2.151411 1.087643 2.194562 2.478647 19 H 3.083885 1.099971 2.112852 2.746078 3.748034 20 H 2.513745 2.725390 4.052024 5.101406 6.062393 21 H 3.067968 2.796707 4.194639 5.232060 6.203809 22 H 2.565673 1.224503 2.116704 2.799252 3.785845 23 O 3.543789 2.708230 3.406177 3.753555 4.673756 24 C 3.619720 3.295102 3.542091 3.898618 4.583653 25 H 3.780431 4.018930 4.376511 4.926625 5.568438 26 H 4.659430 4.121721 4.126282 4.106076 4.656205 27 H 3.062452 2.912332 2.802873 3.319016 3.858543 28 Br 3.846506 3.161923 2.353184 3.042198 3.072961 16 17 18 19 20 16 H 0.000000 17 H 1.771051 0.000000 18 H 2.628790 3.084764 0.000000 19 H 3.094472 2.561833 3.059968 0.000000 20 H 5.001100 5.344797 4.327728 3.063690 0.000000 21 H 5.422570 5.173320 4.735509 2.611966 1.758953 22 H 2.582560 3.181333 2.609551 1.825292 2.418868 23 O 3.111240 4.184081 3.688426 3.162272 2.731282 24 C 3.181899 4.622614 3.434358 4.040636 3.534480 25 H 4.272697 5.679481 4.103992 4.832321 3.600048 26 H 3.187881 4.842234 4.019388 4.772887 4.590695 27 H 2.809433 4.207532 2.452220 3.835008 3.761384 28 Br 4.076212 3.191220 2.625759 3.374660 5.590273 21 22 23 24 25 21 H 0.000000 22 H 3.109593 0.000000 23 O 3.932101 1.485572 0.000000 24 C 4.913171 2.231214 1.368261 0.000000 25 H 5.206745 3.019020 2.098225 1.119021 0.000000 26 H 5.914708 3.064212 2.093795 1.119151 1.774253 27 H 4.962816 2.188483 2.089514 1.123883 1.770719 28 Br 5.115454 4.256586 5.675766 5.842683 6.568431 26 27 28 26 H 0.000000 27 H 1.767150 0.000000 28 Br 6.444161 4.998808 0.000000 Stoichiometry C8H18BrO(1-) Framework group C1[X(C8H18BrO)] Deg. of freedom 78 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 -2.356129 -0.629169 0.370189 2 6 0 -3.277127 -1.599720 -0.378484 3 6 0 -4.689396 -1.672324 0.211979 4 1 0 -5.324658 -2.369527 -0.347165 5 1 0 -4.664687 -2.008175 1.256362 6 1 0 -5.175922 -0.689012 0.193387 7 1 0 -3.338590 -1.298359 -1.434366 8 1 0 -2.827841 -2.603617 -0.375662 9 6 0 -0.936997 -0.556192 -0.207617 10 1 0 -0.457254 -1.546043 -0.163016 11 1 0 -0.997931 -0.294905 -1.275345 12 6 0 -0.062552 0.471636 0.508762 13 6 0 1.227785 0.767733 -0.074442 14 6 0 2.125791 1.744979 0.640242 15 1 0 3.096496 1.848031 0.149952 16 1 0 1.627284 2.724917 0.643863 17 1 0 2.285254 1.449773 1.681988 18 1 0 1.242872 0.850591 -1.158820 19 1 0 0.023579 0.250611 1.582850 20 1 0 -2.782444 0.382946 0.360182 21 1 0 -2.301654 -0.929141 1.428444 22 1 0 -0.661677 1.539333 0.486807 23 8 0 -1.475366 2.780427 0.419598 24 6 0 -1.147549 3.291227 -0.806681 25 1 0 -1.996714 3.342037 -1.533691 26 1 0 -0.732498 4.330130 -0.776457 27 1 0 -0.357775 2.699105 -1.344048 28 35 0 2.566975 -1.166604 -0.123307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8526053 0.3922325 0.2818866 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 407 primitive gaussians, 201 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 785.6495765107 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 7.50D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/522417/Gau-22791.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13841712. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 158. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1482 461. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 527. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1512 346. Error on total polarization charges = 0.01209 SCF Done: E(RB3LYP) = -2962.70035597 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 201 NOA= 55 NOB= 55 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.19701604D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=218439523. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.23D-15 1.15D-09 XBig12= 2.13D+02 1.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.23D-15 1.15D-09 XBig12= 3.32D+01 1.27D+00. 84 vectors produced by pass 2 Test12= 9.23D-15 1.15D-09 XBig12= 6.15D-01 1.24D-01. 84 vectors produced by pass 3 Test12= 9.23D-15 1.15D-09 XBig12= 1.27D-03 4.01D-03. 84 vectors produced by pass 4 Test12= 9.23D-15 1.15D-09 XBig12= 1.10D-06 9.38D-05. 35 vectors produced by pass 5 Test12= 9.23D-15 1.15D-09 XBig12= 7.35D-10 2.20D-06. 3 vectors produced by pass 6 Test12= 9.23D-15 1.15D-09 XBig12= 4.44D-13 5.61D-08. 1 vectors produced by pass 7 Test12= 9.23D-15 1.15D-09 XBig12= 3.31D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 459 with 87 vectors. Isotropic polarizability for W= 0.000000 176.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83652 -61.79861 -56.31811 -56.31617 -56.31611 Alpha occ. eigenvalues -- -19.02651 -10.22624 -10.17883 -10.17497 -10.16951 Alpha occ. eigenvalues -- -10.16570 -10.16273 -10.16127 -10.14746 -8.50891 Alpha occ. eigenvalues -- -6.45840 -6.45229 -6.45220 -2.57477 -2.57313 Alpha occ. eigenvalues -- -2.57306 -2.56820 -2.56820 -0.88637 -0.79957 Alpha occ. eigenvalues -- -0.77398 -0.72387 -0.67920 -0.66487 -0.60197 Alpha occ. eigenvalues -- -0.59671 -0.56167 -0.54758 -0.46242 -0.44178 Alpha occ. eigenvalues -- -0.42825 -0.42027 -0.40518 -0.39638 -0.38308 Alpha occ. eigenvalues -- -0.37612 -0.37171 -0.35747 -0.35164 -0.33951 Alpha occ. eigenvalues -- -0.32861 -0.31796 -0.31119 -0.29964 -0.29595 Alpha occ. eigenvalues -- -0.26230 -0.23717 -0.23540 -0.17011 -0.16155 Alpha virt. eigenvalues -- -0.01776 0.09974 0.10751 0.12555 0.13327 Alpha virt. eigenvalues -- 0.14334 0.15305 0.15657 0.17372 0.18013 Alpha virt. eigenvalues -- 0.18678 0.19373 0.19669 0.20187 0.20568 Alpha virt. eigenvalues -- 0.20680 0.21463 0.22888 0.23569 0.24395 Alpha virt. eigenvalues -- 0.25736 0.26960 0.28438 0.31094 0.31660 Alpha virt. eigenvalues -- 0.32609 0.35192 0.44729 0.47451 0.48247 Alpha virt. eigenvalues -- 0.49631 0.50848 0.51403 0.52767 0.54107 Alpha virt. eigenvalues -- 0.55113 0.55543 0.56040 0.56203 0.58971 Alpha virt. eigenvalues -- 0.59599 0.61503 0.61834 0.63513 0.65284 Alpha virt. eigenvalues -- 0.66026 0.68795 0.70742 0.73135 0.74067 Alpha virt. eigenvalues -- 0.76391 0.77572 0.80487 0.82378 0.82597 Alpha virt. eigenvalues -- 0.84183 0.85749 0.86944 0.87323 0.89038 Alpha virt. eigenvalues -- 0.89817 0.90263 0.91071 0.91300 0.92099 Alpha virt. eigenvalues -- 0.93566 0.95124 0.95793 0.96258 0.96919 Alpha virt. eigenvalues -- 0.97656 0.98050 0.99278 1.00166 1.02171 Alpha virt. eigenvalues -- 1.04836 1.09866 1.11260 1.13938 1.19166 Alpha virt. eigenvalues -- 1.21973 1.29885 1.37850 1.39676 1.43561 Alpha virt. eigenvalues -- 1.46312 1.48351 1.50580 1.54513 1.55963 Alpha virt. eigenvalues -- 1.57863 1.58467 1.61710 1.67362 1.68525 Alpha virt. eigenvalues -- 1.73634 1.75035 1.82333 1.85395 1.87892 Alpha virt. eigenvalues -- 1.89892 1.91445 1.92199 1.94401 1.96360 Alpha virt. eigenvalues -- 1.98481 2.00595 2.04851 2.05063 2.06132 Alpha virt. eigenvalues -- 2.10091 2.13075 2.16113 2.19329 2.20373 Alpha virt. eigenvalues -- 2.21136 2.24866 2.26668 2.27502 2.32602 Alpha virt. eigenvalues -- 2.34977 2.36804 2.40219 2.45409 2.47421 Alpha virt. eigenvalues -- 2.47786 2.52692 2.52957 2.59192 2.66239 Alpha virt. eigenvalues -- 2.69018 2.71910 2.84078 2.88676 2.89609 Alpha virt. eigenvalues -- 3.94193 4.14739 4.19934 4.26031 4.28599 Alpha virt. eigenvalues -- 4.38111 4.42478 4.49816 4.62922 8.68764 Alpha virt. eigenvalues -- 73.14653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033912 0.378239 -0.042354 0.004009 -0.004343 -0.003417 2 C 0.378239 4.963578 0.370203 -0.027123 -0.034619 -0.035080 3 C -0.042354 0.370203 5.075321 0.370561 0.376989 0.377010 4 H 0.004009 -0.027123 0.370561 0.582045 -0.031633 -0.031608 5 H -0.004343 -0.034619 0.376989 -0.031633 0.580602 -0.032917 6 H -0.003417 -0.035080 0.377010 -0.031608 -0.032917 0.579763 7 H -0.040358 0.375977 -0.038920 -0.002702 0.005311 -0.004566 8 H -0.039515 0.373584 -0.039096 -0.002648 -0.004582 0.005374 9 C 0.379854 -0.036500 0.003503 -0.000128 0.000028 0.000031 10 H -0.040057 -0.003052 -0.000004 0.000003 0.000003 0.000006 11 H -0.039198 -0.004080 0.000058 0.000002 0.000007 0.000003 12 C -0.039119 0.003364 -0.000113 0.000001 0.000001 -0.000000 13 C 0.003514 -0.000114 0.000001 -0.000000 0.000000 0.000000 14 C -0.000118 0.000001 -0.000000 0.000000 0.000000 0.000000 15 H 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 16 H 0.000006 -0.000000 0.000000 -0.000000 -0.000000 0.000000 17 H -0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 H 0.000017 -0.000001 0.000000 -0.000000 -0.000000 0.000000 19 H -0.003056 0.000015 0.000002 0.000000 -0.000001 0.000000 20 H 0.342455 -0.035101 -0.002800 -0.000021 -0.000395 0.004311 21 H 0.368610 -0.041446 -0.003042 -0.000030 0.004979 -0.000429 22 H -0.000947 0.000100 -0.000002 0.000000 0.000001 -0.000003 23 O -0.005712 0.000046 0.000001 0.000000 -0.000000 -0.000003 24 C 0.000093 -0.000009 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000397 -0.000009 0.000000 -0.000000 0.000000 0.000001 26 H -0.000023 0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H -0.000288 0.000005 -0.000000 0.000000 -0.000000 -0.000000 28 Br 0.000136 0.000004 0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.040358 -0.039515 0.379854 -0.040057 -0.039198 -0.039119 2 C 0.375977 0.373584 -0.036500 -0.003052 -0.004080 0.003364 3 C -0.038920 -0.039096 0.003503 -0.000004 0.000058 -0.000113 4 H -0.002702 -0.002648 -0.000128 0.000003 0.000002 0.000001 5 H 0.005311 -0.004582 0.000028 0.000003 0.000007 0.000001 6 H -0.004566 0.005374 0.000031 0.000006 0.000003 -0.000000 7 H 0.617359 -0.041116 -0.003741 -0.000467 0.005492 0.000044 8 H -0.041116 0.620427 -0.002429 0.004966 -0.000519 -0.000008 9 C -0.003741 -0.002429 5.002822 0.363316 0.369941 0.354611 10 H -0.000467 0.004966 0.363316 0.621915 -0.041116 -0.037526 11 H 0.005492 -0.000519 0.369941 -0.041116 0.627969 -0.041319 12 C 0.000044 -0.000008 0.354611 -0.037526 -0.041319 5.321274 13 C 0.000002 -0.000000 -0.030792 -0.008312 -0.003901 0.417044 14 C 0.000000 0.000000 0.004198 0.000001 0.000079 -0.044268 15 H 0.000000 0.000000 -0.000136 0.000006 0.000001 0.004475 16 H -0.000000 0.000000 0.000132 -0.000022 0.000008 -0.006200 17 H -0.000000 0.000000 -0.000050 0.000023 0.000005 -0.004510 18 H -0.000002 0.000001 -0.005983 0.000050 0.005484 -0.043492 19 H 0.000006 0.000001 -0.043755 -0.004213 0.005711 0.360530 20 H -0.005286 0.005456 -0.041037 0.005733 -0.005033 0.000256 21 H 0.006146 -0.005690 -0.040616 -0.005766 0.006105 -0.002998 22 H 0.000008 -0.000004 -0.020234 0.002646 -0.004068 0.197309 23 O 0.000004 -0.000001 0.000847 -0.000065 0.000140 -0.092538 24 C 0.000001 0.000000 -0.000282 -0.000005 0.000558 0.004836 25 H -0.000000 0.000000 0.000081 -0.000005 0.000051 -0.001405 26 H 0.000000 -0.000000 -0.000002 -0.000000 -0.000010 -0.000892 27 H -0.000002 0.000000 -0.000586 0.000076 0.000461 0.014874 28 Br 0.000000 -0.000007 -0.008599 0.016324 -0.000131 -0.038872 13 14 15 16 17 18 1 C 0.003514 -0.000118 0.000001 0.000006 -0.000002 0.000017 2 C -0.000114 0.000001 -0.000000 -0.000000 0.000000 -0.000001 3 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 4 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 7 H 0.000002 0.000000 0.000000 -0.000000 -0.000000 -0.000002 8 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 9 C -0.030792 0.004198 -0.000136 0.000132 -0.000050 -0.005983 10 H -0.008312 0.000001 0.000006 -0.000022 0.000023 0.000050 11 H -0.003901 0.000079 0.000001 0.000008 0.000005 0.005484 12 C 0.417044 -0.044268 0.004475 -0.006200 -0.004510 -0.043492 13 C 4.966098 0.364368 -0.026531 -0.032631 -0.032801 0.368612 14 C 0.364368 5.127252 0.368106 0.350617 0.374230 -0.045299 15 H -0.026531 0.368106 0.552611 -0.026459 -0.029239 -0.003516 16 H -0.032631 0.350617 -0.026459 0.563506 -0.028356 -0.001234 17 H -0.032801 0.374230 -0.029239 -0.028356 0.551849 0.004820 18 H 0.368612 -0.045299 -0.003516 -0.001234 0.004820 0.567626 19 H -0.040864 -0.006360 -0.000055 0.000301 0.004839 0.006258 20 H 0.000236 -0.000005 -0.000000 -0.000013 0.000001 0.000040 21 H 0.000119 0.000002 0.000000 0.000000 -0.000001 0.000008 22 H -0.024997 -0.001894 -0.000030 0.003547 -0.000343 -0.003547 23 O -0.005327 -0.000735 0.000002 0.005230 -0.000086 -0.000273 24 C -0.001326 -0.000668 0.000005 0.001749 -0.000009 -0.000375 25 H -0.000078 0.000000 0.000001 0.000162 -0.000001 -0.000118 26 H -0.000331 0.000269 -0.000022 -0.000275 -0.000003 0.000015 27 H 0.008243 -0.000280 0.000074 -0.002391 0.000110 0.005553 28 Br 0.113321 -0.037017 0.002004 0.003569 -0.001124 -0.028543 19 20 21 22 23 24 1 C -0.003056 0.342455 0.368610 -0.000947 -0.005712 0.000093 2 C 0.000015 -0.035101 -0.041446 0.000100 0.000046 -0.000009 3 C 0.000002 -0.002800 -0.003042 -0.000002 0.000001 -0.000000 4 H 0.000000 -0.000021 -0.000030 0.000000 0.000000 0.000000 5 H -0.000001 -0.000395 0.004979 0.000001 -0.000000 0.000000 6 H 0.000000 0.004311 -0.000429 -0.000003 -0.000003 -0.000000 7 H 0.000006 -0.005286 0.006146 0.000008 0.000004 0.000001 8 H 0.000001 0.005456 -0.005690 -0.000004 -0.000001 0.000000 9 C -0.043755 -0.041037 -0.040616 -0.020234 0.000847 -0.000282 10 H -0.004213 0.005733 -0.005766 0.002646 -0.000065 -0.000005 11 H 0.005711 -0.005033 0.006105 -0.004068 0.000140 0.000558 12 C 0.360530 0.000256 -0.002998 0.197309 -0.092538 0.004836 13 C -0.040864 0.000236 0.000119 -0.024997 -0.005327 -0.001326 14 C -0.006360 -0.000005 0.000002 -0.001894 -0.000735 -0.000668 15 H -0.000055 -0.000000 0.000000 -0.000030 0.000002 0.000005 16 H 0.000301 -0.000013 0.000000 0.003547 0.005230 0.001749 17 H 0.004839 0.000001 -0.000001 -0.000343 -0.000086 -0.000009 18 H 0.006258 0.000040 0.000008 -0.003547 -0.000273 -0.000375 19 H 0.622675 0.000055 0.004623 -0.023416 0.000562 0.000189 20 H 0.000055 0.618290 -0.038545 -0.000066 0.019321 0.000080 21 H 0.004623 -0.038545 0.631300 -0.000258 0.000102 0.000002 22 H -0.023416 -0.000066 -0.000258 0.498781 0.133891 -0.024729 23 O 0.000562 0.019321 0.000102 0.133891 8.495935 0.308785 24 C 0.000189 0.000080 0.000002 -0.024729 0.308785 4.836740 25 H -0.000012 -0.001278 -0.000001 0.005140 -0.051866 0.345737 26 H 0.000001 0.000137 0.000000 0.003012 -0.051792 0.345768 27 H 0.000085 0.000291 -0.000003 -0.026732 -0.058260 0.325793 28 Br -0.002989 -0.000011 0.000007 0.001258 -0.000048 0.000001 25 26 27 28 1 C 0.000397 -0.000023 -0.000288 0.000136 2 C -0.000009 0.000000 0.000005 0.000004 3 C 0.000000 0.000000 -0.000000 0.000000 4 H -0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 -0.000000 -0.000000 0.000000 6 H 0.000001 -0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 -0.000002 0.000000 8 H 0.000000 -0.000000 0.000000 -0.000007 9 C 0.000081 -0.000002 -0.000586 -0.008599 10 H -0.000005 -0.000000 0.000076 0.016324 11 H 0.000051 -0.000010 0.000461 -0.000131 12 C -0.001405 -0.000892 0.014874 -0.038872 13 C -0.000078 -0.000331 0.008243 0.113321 14 C 0.000000 0.000269 -0.000280 -0.037017 15 H 0.000001 -0.000022 0.000074 0.002004 16 H 0.000162 -0.000275 -0.002391 0.003569 17 H -0.000001 -0.000003 0.000110 -0.001124 18 H -0.000118 0.000015 0.005553 -0.028543 19 H -0.000012 0.000001 0.000085 -0.002989 20 H -0.001278 0.000137 0.000291 -0.000011 21 H -0.000001 0.000000 -0.000003 0.000007 22 H 0.005140 0.003012 -0.026732 0.001258 23 O -0.051866 -0.051792 -0.058260 -0.000048 24 C 0.345737 0.345768 0.325793 0.000001 25 H 0.796874 -0.078715 -0.065451 -0.000001 26 H -0.078715 0.795418 -0.064116 -0.000002 27 H -0.065451 -0.064116 0.813714 0.000264 28 Br -0.000001 -0.000002 0.000264 35.519101 Mulliken charges: 1 1 C -0.252738 2 C -0.247981 3 C -0.447318 4 H 0.139272 5 H 0.140569 6 H 0.141525 7 H 0.126810 8 H 0.125806 9 C -0.244493 10 H 0.125544 11 H 0.117301 12 C -0.325357 13 C -0.033553 14 C -0.452479 15 H 0.158702 16 H 0.168754 17 H 0.160649 18 H 0.173900 19 H 0.118867 20 H 0.132929 21 H 0.116819 22 H 0.285579 23 O -0.698160 24 C -0.142931 25 H 0.050497 26 H 0.051563 27 H 0.048568 28 Br -0.538643 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002990 2 C 0.004635 3 C -0.025953 9 C -0.001648 12 C 0.079089 13 C 0.140347 14 C 0.035626 23 O -0.698160 24 C 0.007697 28 Br -0.538643 APT charges: 1 1 C 0.144551 2 C 0.184903 3 C 0.119552 4 H -0.062851 5 H -0.045927 6 H -0.044317 7 H -0.080621 8 H -0.081507 9 C 0.266440 10 H -0.067682 11 H -0.081739 12 C -0.741047 13 C 1.383547 14 C -0.020751 15 H -0.019146 16 H -0.010427 17 H -0.008474 18 H -0.088950 19 H 0.019979 20 H -0.013289 21 H -0.084892 22 H 0.823441 23 O -1.450396 24 C 0.941709 25 H -0.274443 26 H -0.277582 27 H -0.192754 28 Br -1.237326 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046370 2 C 0.022775 3 C -0.033543 9 C 0.117020 12 C 0.102372 13 C 1.294597 14 C -0.058798 23 O -1.450396 24 C 0.196929 28 Br -1.237326 Electronic spatial extent (au): = 3802.3415 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7041 Y= -4.0076 Z= -0.8829 Tot= 4.1637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.4278 YY= -109.1067 ZZ= -82.1372 XY= 22.4567 XZ= 3.0467 YZ= -3.6756 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2039 YY= -9.8828 ZZ= 17.0867 XY= 22.4567 XZ= 3.0467 YZ= -3.6756 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.7922 YYY= -102.4728 ZZZ= 1.0072 XYY= 56.6235 XXY= -5.1137 XXZ= -2.8578 XZZ= 26.3818 YZZ= -14.5425 YYZ= -6.8418 XYZ= 4.3263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3202.1179 YYYY= -1789.0995 ZZZZ= -239.8782 XXXY= -11.3155 XXXZ= 9.4334 YYYX= 34.9314 YYYZ= -3.9449 ZZZX= -11.9638 ZZZY= 13.5444 XXYY= -838.3641 XXZZ= -546.7767 YYZZ= -317.4561 XXYZ= -3.7033 YYXZ= 10.5977 ZZXY= -17.5650 N-N= 7.856495765107D+02 E-N=-8.630380415177D+03 KE= 2.943171109393D+03 Exact polarizability: 205.956 -52.182 195.778 -0.781 -1.823 126.561 Approx polarizability: 227.538 -73.212 219.587 -12.150 5.227 146.611 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -414.2659 -12.7671 0.0070 0.0108 0.0137 5.1421 Low frequencies --- 11.9698 41.8934 63.5286 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 372.7540920 393.6612140 66.8971702 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 -- -414.2638 41.8084 63.4720 Red. masses -- 3.3093 3.8737 2.7122 Frc consts -- 0.3346 0.0040 0.0064 IR Inten -- 3339.0297 1.8423 4.3465 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 -0.03 -0.00 0.03 -0.04 -0.00 0.03 2 6 -0.00 0.00 -0.00 -0.09 0.08 0.00 0.02 -0.11 0.09 3 6 0.00 0.00 0.00 -0.14 0.26 -0.08 -0.05 0.02 -0.05 4 1 0.00 0.01 0.00 -0.18 0.31 -0.10 0.00 -0.07 0.01 5 1 0.00 0.00 0.00 -0.24 0.29 -0.07 -0.18 0.22 0.01 6 1 0.00 0.00 0.00 -0.02 0.31 -0.14 -0.03 0.03 -0.30 7 1 -0.00 0.01 0.00 0.00 0.05 -0.01 0.14 -0.29 0.03 8 1 -0.01 0.00 -0.00 -0.21 0.02 0.06 -0.00 -0.12 0.32 9 6 0.02 -0.07 -0.01 -0.01 -0.10 0.06 -0.01 -0.06 0.10 10 1 -0.04 -0.09 -0.07 -0.05 -0.12 0.12 -0.02 -0.06 0.19 11 1 0.01 0.00 0.01 0.03 -0.15 0.05 0.05 -0.13 0.08 12 6 0.06 -0.13 0.04 0.00 -0.09 0.03 -0.03 -0.02 0.08 13 6 0.21 -0.21 -0.03 -0.02 -0.05 -0.00 -0.04 0.01 0.08 14 6 0.03 -0.04 -0.01 -0.06 0.01 -0.04 -0.05 -0.01 0.12 15 1 0.02 0.11 0.02 -0.08 0.07 -0.08 -0.06 0.03 0.11 16 1 -0.16 -0.14 -0.05 -0.13 -0.03 -0.03 -0.06 -0.02 0.18 17 1 0.03 0.00 0.00 0.00 0.03 -0.05 -0.02 -0.07 0.10 18 1 0.07 -0.01 -0.02 -0.05 -0.07 -0.00 -0.04 0.04 0.08 19 1 0.19 -0.36 -0.02 0.03 -0.07 0.04 -0.04 0.01 0.08 20 1 0.06 0.01 -0.01 0.05 0.03 0.02 -0.05 -0.01 -0.13 21 1 0.01 -0.01 -0.00 -0.08 -0.01 0.03 -0.10 0.13 0.07 22 1 0.41 -0.58 0.12 -0.00 -0.09 0.04 -0.04 -0.03 0.02 23 8 -0.11 0.19 -0.01 -0.00 -0.09 0.05 -0.01 -0.00 -0.10 24 6 -0.01 0.00 0.02 -0.13 -0.16 -0.01 0.20 0.01 -0.03 25 1 0.05 0.03 -0.11 -0.20 -0.22 0.06 0.31 0.07 -0.16 26 1 0.08 0.01 -0.15 -0.14 -0.15 -0.11 0.26 -0.02 0.05 27 1 -0.00 -0.08 0.04 -0.17 -0.18 -0.05 0.25 -0.03 0.07 28 35 -0.03 0.04 0.00 0.09 0.03 -0.01 -0.00 0.03 -0.05 4 5 6 A A A Frequencies -- 68.4371 69.0911 92.7487 Red. masses -- 3.0862 2.8575 2.7424 Frc consts -- 0.0085 0.0080 0.0139 IR Inten -- 4.5685 3.8121 6.1853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.04 0.02 0.02 0.02 -0.02 -0.05 0.11 2 6 -0.14 0.04 -0.04 -0.01 0.10 -0.03 0.00 0.07 -0.07 3 6 -0.06 -0.05 0.16 0.04 -0.01 0.07 -0.00 -0.11 -0.11 4 1 -0.14 0.03 0.15 0.01 0.06 0.02 0.03 0.00 -0.29 5 1 0.10 -0.21 0.10 0.13 -0.16 0.02 -0.01 -0.36 -0.19 6 1 -0.06 -0.05 0.39 0.02 -0.01 0.24 -0.03 -0.12 0.12 7 1 -0.30 0.18 0.01 -0.09 0.23 0.01 0.00 0.27 -0.01 8 1 -0.14 0.05 -0.24 0.01 0.11 -0.19 0.04 0.08 -0.27 9 6 -0.08 -0.03 -0.12 0.01 0.06 -0.00 -0.01 -0.03 0.15 10 1 -0.09 -0.04 -0.20 0.01 0.06 -0.07 0.00 -0.02 0.17 11 1 -0.13 0.04 -0.09 -0.01 0.13 0.02 -0.00 -0.05 0.14 12 6 -0.06 -0.08 -0.07 0.01 0.02 0.06 -0.01 0.00 0.10 13 6 -0.05 -0.04 -0.02 0.04 0.02 0.12 -0.05 0.00 0.01 14 6 -0.12 -0.02 0.04 0.03 -0.05 0.23 -0.02 0.06 -0.11 15 1 -0.12 0.06 0.07 0.05 -0.03 0.28 -0.07 0.08 -0.20 16 1 -0.19 -0.05 0.07 0.05 -0.04 0.29 -0.06 0.04 -0.10 17 1 -0.13 -0.05 0.03 -0.02 -0.14 0.22 0.09 0.10 -0.11 18 1 -0.01 -0.02 -0.02 0.07 0.12 0.13 -0.12 -0.06 0.01 19 1 -0.09 -0.12 -0.08 -0.03 -0.02 0.05 0.05 0.04 0.10 20 1 -0.03 -0.03 0.07 0.03 0.03 0.12 -0.00 -0.04 0.22 21 1 0.01 -0.13 -0.07 0.05 -0.07 -0.00 -0.07 -0.19 0.08 22 1 -0.03 -0.06 -0.04 0.02 0.02 0.04 0.01 0.02 0.08 23 8 0.07 0.01 -0.03 -0.01 -0.01 -0.08 0.14 0.08 0.04 24 6 0.17 0.02 0.01 -0.08 -0.14 -0.15 0.08 -0.08 -0.05 25 1 0.20 0.13 -0.02 -0.08 -0.34 -0.16 0.02 -0.08 0.02 26 1 0.27 -0.02 0.06 -0.20 -0.09 -0.29 0.18 -0.12 -0.19 27 1 0.13 -0.03 0.01 -0.01 -0.12 -0.07 -0.02 -0.21 -0.05 28 35 0.06 0.03 0.02 -0.01 0.00 -0.04 -0.03 0.01 -0.01 7 8 9 A A A Frequencies -- 104.1306 133.9873 140.4969 Red. masses -- 3.1133 3.0084 2.8571 Frc consts -- 0.0199 0.0318 0.0332 IR Inten -- 15.8857 7.3678 5.0723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.14 0.20 -0.06 0.04 -0.15 0.13 2 6 0.01 -0.11 0.05 -0.05 0.07 -0.02 -0.01 -0.01 0.01 3 6 -0.01 -0.03 -0.01 -0.03 -0.15 0.00 -0.04 0.03 -0.04 4 1 0.03 -0.16 0.10 0.08 -0.25 0.01 -0.09 0.19 -0.18 5 1 -0.06 0.19 0.06 0.05 -0.15 0.00 -0.10 -0.15 -0.10 6 1 -0.04 -0.05 -0.24 -0.19 -0.23 0.02 0.07 0.08 0.11 7 1 0.06 -0.29 -0.00 -0.11 0.04 -0.03 0.04 0.12 0.04 8 1 0.02 -0.11 0.24 0.10 0.13 -0.01 -0.09 -0.05 -0.10 9 6 -0.02 -0.00 -0.06 -0.05 -0.00 0.11 0.01 -0.07 0.06 10 1 -0.03 -0.01 -0.05 -0.17 -0.05 0.31 0.09 -0.03 0.06 11 1 -0.01 -0.01 -0.06 0.10 -0.15 0.07 -0.06 -0.10 0.06 12 6 -0.03 -0.02 -0.04 -0.01 0.00 0.06 -0.03 0.02 -0.01 13 6 -0.01 -0.02 0.01 -0.00 -0.05 0.03 -0.01 -0.01 0.02 14 6 -0.07 -0.02 0.08 0.03 -0.05 -0.01 -0.03 -0.03 0.06 15 1 -0.07 0.08 0.10 0.01 -0.06 -0.06 -0.03 0.02 0.07 16 1 -0.14 -0.06 0.15 0.03 -0.05 0.00 -0.05 -0.04 0.10 17 1 -0.06 -0.08 0.06 0.07 -0.05 -0.02 -0.02 -0.07 0.05 18 1 0.03 0.02 0.01 -0.03 -0.07 0.03 0.03 -0.01 0.02 19 1 -0.07 -0.02 -0.04 -0.01 0.05 0.07 -0.06 0.12 0.01 20 1 -0.06 -0.01 -0.15 -0.09 0.21 -0.30 0.04 -0.15 0.28 21 1 -0.01 0.12 -0.03 -0.30 0.39 -0.00 0.08 -0.30 0.08 22 1 0.04 0.04 -0.04 0.03 0.00 0.00 -0.02 0.03 -0.14 23 8 0.25 0.16 0.10 -0.06 0.04 -0.02 -0.01 0.08 -0.09 24 6 -0.11 0.00 -0.07 -0.07 0.09 -0.00 -0.10 0.25 -0.05 25 1 -0.33 -0.04 0.19 -0.08 0.12 0.01 -0.13 0.28 -0.01 26 1 -0.06 -0.01 -0.30 -0.06 0.08 0.02 -0.17 0.28 0.06 27 1 -0.30 -0.08 -0.24 -0.09 0.10 -0.05 -0.08 0.37 -0.16 28 35 0.00 0.00 -0.00 0.07 -0.03 -0.01 0.03 -0.03 -0.01 10 11 12 A A A Frequencies -- 165.1139 179.1296 204.0088 Red. masses -- 2.1744 1.1266 4.3034 Frc consts -- 0.0349 0.0213 0.1055 IR Inten -- 9.7494 2.8186 8.2017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.10 0.00 -0.00 0.03 -0.04 0.01 0.07 2 6 -0.01 -0.03 0.06 0.01 0.00 0.01 -0.03 0.01 0.05 3 6 -0.07 -0.04 -0.08 -0.00 0.00 -0.01 -0.07 -0.05 -0.05 4 1 0.03 -0.12 -0.09 0.01 -0.01 -0.02 0.01 -0.07 -0.11 5 1 -0.18 0.05 -0.04 -0.03 0.01 -0.01 -0.13 -0.08 -0.05 6 1 -0.11 -0.07 -0.22 -0.01 -0.00 -0.04 -0.12 -0.08 -0.06 7 1 0.07 -0.05 0.05 0.03 0.00 0.01 0.01 0.03 0.05 8 1 -0.00 -0.03 0.12 0.01 -0.00 0.02 -0.01 0.02 0.04 9 6 -0.11 0.15 -0.07 -0.02 0.05 -0.02 -0.05 0.01 0.01 10 1 -0.08 0.16 -0.33 -0.00 0.05 -0.08 -0.09 -0.02 -0.03 11 1 -0.28 0.37 -0.00 -0.06 0.10 0.00 -0.11 0.01 0.01 12 6 -0.02 0.03 0.01 -0.00 0.02 0.01 0.04 -0.03 -0.05 13 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.05 -0.12 -0.03 14 6 0.04 -0.04 -0.03 0.00 0.00 0.02 0.17 -0.22 -0.01 15 1 0.04 -0.10 -0.05 0.05 -0.10 0.09 0.23 -0.44 0.06 16 1 0.09 -0.02 -0.04 0.07 0.04 -0.11 0.37 -0.12 -0.09 17 1 0.04 -0.04 -0.03 -0.11 0.08 0.06 0.04 -0.22 0.01 18 1 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.03 -0.02 -0.03 19 1 0.00 -0.07 -0.02 -0.00 -0.01 0.00 -0.00 0.03 -0.03 20 1 -0.13 -0.05 0.24 -0.02 -0.01 0.07 -0.04 0.02 0.09 21 1 0.09 -0.13 0.06 0.04 -0.04 0.02 -0.01 -0.01 0.06 22 1 0.03 0.02 0.09 0.01 0.01 0.03 0.04 0.09 -0.13 23 8 -0.05 0.07 0.02 -0.05 0.00 -0.01 0.15 -0.21 -0.06 24 6 0.02 -0.04 0.00 -0.01 -0.02 -0.01 -0.02 0.05 -0.02 25 1 0.12 -0.31 -0.14 -0.11 0.47 0.15 -0.14 0.19 0.13 26 1 -0.18 0.04 -0.09 0.51 -0.22 0.02 -0.05 0.05 0.15 27 1 0.21 0.03 0.19 -0.39 -0.35 -0.21 -0.10 0.17 -0.24 28 35 0.04 -0.01 0.00 0.01 -0.01 -0.00 -0.04 0.10 0.02 13 14 15 A A A Frequencies -- 223.8547 249.0301 255.8780 Red. masses -- 1.0531 1.4442 1.9041 Frc consts -- 0.0311 0.0528 0.0735 IR Inten -- 3.7001 1.0935 2.3082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 -0.06 -0.00 -0.11 -0.06 2 6 0.01 0.00 0.00 -0.01 -0.09 0.01 -0.06 -0.03 -0.11 3 6 0.01 0.00 -0.00 -0.02 0.02 0.02 0.00 0.03 0.06 4 1 0.02 -0.02 0.01 -0.21 0.41 -0.25 0.00 -0.24 0.40 5 1 0.01 0.03 0.01 -0.08 -0.40 -0.12 0.17 0.43 0.18 6 1 -0.00 -0.00 -0.02 0.24 0.16 0.42 -0.10 -0.02 -0.25 7 1 0.01 0.01 0.00 0.01 -0.18 -0.02 -0.14 0.04 -0.09 8 1 0.01 0.01 0.00 -0.04 -0.10 0.10 -0.11 -0.05 -0.20 9 6 -0.01 0.02 -0.01 0.00 -0.01 -0.00 0.03 -0.02 0.03 10 1 -0.00 0.02 -0.05 0.03 0.01 0.07 0.09 0.01 0.06 11 1 -0.02 0.05 -0.00 0.05 -0.06 -0.02 0.09 -0.02 0.02 12 6 0.00 0.01 -0.00 -0.03 0.04 -0.00 -0.05 0.03 0.07 13 6 -0.01 0.01 -0.01 -0.03 0.03 -0.00 -0.05 0.02 0.06 14 6 0.03 -0.02 -0.01 0.08 -0.07 -0.01 0.11 -0.06 -0.04 15 1 -0.17 0.36 -0.33 0.07 -0.15 -0.05 0.09 -0.23 -0.13 16 1 -0.20 -0.14 0.50 0.18 -0.01 0.04 0.26 0.01 -0.05 17 1 0.48 -0.33 -0.17 0.10 -0.12 -0.03 0.16 -0.04 -0.04 18 1 -0.03 0.01 -0.01 -0.02 0.01 -0.00 -0.09 -0.02 0.05 19 1 -0.01 0.01 0.00 -0.03 0.05 -0.00 -0.07 0.05 0.08 20 1 -0.01 -0.00 0.02 -0.06 -0.03 -0.17 -0.01 -0.11 0.03 21 1 0.02 -0.01 -0.00 -0.06 0.10 -0.03 -0.04 -0.21 -0.09 22 1 -0.00 0.01 -0.01 -0.05 0.04 0.01 -0.07 0.05 0.04 23 8 -0.01 -0.02 -0.01 -0.03 0.06 0.03 -0.02 0.07 0.01 24 6 -0.00 -0.00 -0.00 0.01 -0.03 0.00 -0.00 0.00 -0.01 25 1 -0.03 0.12 0.04 0.02 -0.04 -0.01 -0.00 0.00 -0.01 26 1 0.11 -0.05 0.02 0.05 -0.05 -0.06 0.03 -0.01 -0.06 27 1 -0.09 -0.06 -0.06 -0.01 -0.10 0.05 -0.02 -0.05 0.02 28 35 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 281.3056 327.3995 426.4942 Red. masses -- 2.5319 3.7702 2.8469 Frc consts -- 0.1180 0.2381 0.3051 IR Inten -- 1.5949 2.5089 19.0079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.07 0.02 0.06 0.04 -0.15 -0.06 0.02 2 6 0.01 -0.07 -0.02 0.19 0.05 -0.03 -0.01 -0.11 -0.13 3 6 0.02 0.03 0.03 0.24 0.10 0.00 0.06 0.04 0.03 4 1 -0.11 0.19 -0.02 0.15 0.13 0.08 -0.16 0.10 0.20 5 1 0.03 -0.09 -0.01 0.31 0.13 0.01 0.20 0.13 0.05 6 1 0.16 0.10 0.17 0.32 0.13 0.02 0.21 0.12 0.05 7 1 0.00 -0.15 -0.05 0.23 0.06 -0.03 -0.02 -0.09 -0.12 8 1 -0.00 -0.08 0.06 0.23 0.07 -0.01 -0.01 -0.11 -0.11 9 6 -0.02 0.10 -0.04 -0.06 0.03 0.03 -0.09 0.11 0.15 10 1 -0.06 0.07 -0.29 -0.08 0.02 -0.02 -0.08 0.11 0.17 11 1 -0.01 0.38 0.03 -0.08 0.06 0.04 -0.11 0.04 0.13 12 6 0.01 -0.08 0.19 -0.12 -0.03 0.03 0.08 0.13 -0.05 13 6 -0.00 -0.08 0.16 -0.17 -0.13 -0.05 0.14 -0.07 -0.10 14 6 -0.00 0.09 -0.07 -0.15 -0.20 -0.05 -0.04 0.03 0.03 15 1 -0.06 0.08 -0.20 -0.12 -0.27 0.01 0.02 0.22 0.18 16 1 -0.08 0.05 -0.21 -0.08 -0.17 -0.04 -0.20 -0.06 0.04 17 1 0.14 0.31 -0.02 -0.22 -0.24 -0.05 -0.14 -0.01 0.04 18 1 -0.13 -0.10 0.16 -0.22 -0.16 -0.05 0.19 -0.05 -0.09 19 1 -0.06 -0.17 0.17 -0.11 -0.02 0.03 0.15 0.23 -0.03 20 1 -0.09 -0.03 -0.08 -0.01 0.04 0.03 -0.29 -0.12 0.03 21 1 -0.01 0.01 -0.06 0.01 0.04 0.04 -0.27 -0.14 -0.00 22 1 0.08 -0.03 0.12 -0.10 0.02 0.02 0.13 0.11 -0.05 23 8 0.06 -0.07 -0.06 -0.02 0.03 0.00 0.02 -0.05 0.00 24 6 -0.03 0.07 -0.02 0.00 0.01 -0.01 0.01 -0.02 0.02 25 1 -0.07 0.09 0.03 0.02 -0.02 -0.02 0.01 -0.02 0.02 26 1 -0.10 0.10 0.06 -0.01 0.01 -0.02 -0.00 -0.02 0.03 27 1 -0.02 0.19 -0.13 0.01 -0.00 0.03 0.01 -0.01 0.00 28 35 -0.00 -0.00 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 19 20 21 A A A Frequencies -- 472.6759 505.6240 748.8224 Red. masses -- 2.3461 2.9593 1.0689 Frc consts -- 0.3088 0.4458 0.3531 IR Inten -- 6.0497 2.1705 10.8815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 0.12 -0.01 -0.09 -0.01 0.03 -0.03 2 6 -0.01 -0.03 -0.03 -0.06 -0.00 0.03 -0.02 0.04 -0.03 3 6 0.01 0.00 0.01 -0.12 -0.04 0.01 -0.00 0.01 -0.01 4 1 -0.04 0.02 0.04 -0.02 -0.06 -0.07 0.02 -0.05 0.04 5 1 0.04 0.02 0.01 -0.19 -0.08 0.00 0.19 -0.09 -0.04 6 1 0.04 0.02 0.02 -0.20 -0.07 0.00 -0.14 -0.06 0.16 7 1 -0.01 -0.04 -0.03 -0.12 -0.04 0.02 0.15 -0.39 -0.16 8 1 -0.00 -0.02 -0.01 -0.13 -0.03 0.01 -0.01 0.04 0.44 9 6 -0.01 0.00 0.04 0.18 0.13 0.04 -0.00 0.02 -0.01 10 1 -0.08 -0.03 -0.13 0.30 0.18 -0.01 -0.08 -0.01 0.21 11 1 -0.03 0.18 0.09 0.30 0.24 0.06 0.16 -0.15 -0.06 12 6 0.12 -0.14 0.09 0.06 0.12 0.12 0.00 -0.00 0.00 13 6 -0.08 0.19 -0.16 -0.02 -0.08 -0.09 -0.00 0.00 0.00 14 6 -0.00 -0.02 0.01 -0.14 -0.11 -0.03 -0.00 -0.00 -0.00 15 1 0.06 -0.10 0.13 -0.07 0.01 0.13 -0.00 -0.00 -0.00 16 1 0.16 0.07 0.14 -0.23 -0.16 0.01 -0.00 -0.00 -0.00 17 1 -0.16 -0.25 -0.03 -0.29 -0.20 -0.04 -0.00 -0.00 -0.00 18 1 -0.19 0.31 -0.15 -0.12 -0.15 -0.09 -0.02 0.02 0.00 19 1 0.46 -0.36 0.01 0.16 0.15 0.12 0.01 -0.06 -0.01 20 1 -0.05 -0.00 -0.04 0.13 -0.01 -0.07 -0.01 0.04 0.43 21 1 -0.10 0.01 0.00 0.14 0.01 -0.08 0.14 -0.40 -0.16 22 1 0.11 -0.19 0.24 0.05 0.15 0.08 0.02 -0.00 0.03 23 8 0.02 0.01 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 24 6 -0.02 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 25 1 -0.04 0.06 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 26 1 -0.02 0.04 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 27 1 -0.03 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 -0.00 28 35 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 796.0049 882.9365 894.7128 Red. masses -- 1.1390 1.2826 1.9571 Frc consts -- 0.4252 0.5891 0.9230 IR Inten -- 15.0467 140.2431 36.0510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 -0.01 0.07 -0.01 -0.04 -0.09 -0.12 2 6 0.02 -0.04 0.04 0.01 -0.03 -0.01 -0.02 0.07 0.10 3 6 0.01 -0.02 0.02 -0.01 -0.04 0.02 0.12 0.05 0.02 4 1 -0.03 0.09 -0.08 -0.14 0.10 -0.01 0.53 -0.02 -0.35 5 1 -0.27 0.08 0.05 -0.21 0.09 0.06 -0.23 -0.11 -0.02 6 1 0.20 0.08 -0.18 0.22 0.08 -0.14 -0.11 -0.07 -0.13 7 1 -0.21 0.20 0.12 -0.17 -0.04 -0.00 -0.23 -0.01 0.09 8 1 0.13 0.01 -0.28 0.22 0.07 -0.06 -0.09 0.04 0.07 9 6 -0.02 0.06 -0.04 0.02 -0.03 0.01 -0.07 -0.04 0.01 10 1 -0.10 0.04 0.42 -0.19 -0.14 -0.17 -0.08 -0.05 -0.06 11 1 0.24 -0.31 -0.14 0.10 0.18 0.06 0.02 0.06 0.03 12 6 -0.01 0.00 0.01 0.08 -0.08 -0.00 -0.05 0.03 0.07 13 6 -0.00 0.00 0.01 -0.01 0.01 0.01 0.02 -0.03 -0.07 14 6 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.06 0.07 -0.00 15 1 -0.02 0.00 -0.02 0.01 -0.08 0.03 0.18 0.15 0.24 16 1 -0.02 -0.02 -0.03 0.11 0.08 0.10 0.05 0.06 0.16 17 1 0.01 0.02 0.00 -0.04 -0.12 -0.04 -0.15 -0.15 -0.03 18 1 -0.05 0.09 0.01 0.04 -0.27 -0.00 -0.08 -0.16 -0.08 19 1 0.05 -0.26 -0.05 -0.15 0.49 0.13 -0.03 0.12 0.09 20 1 -0.18 -0.05 0.19 -0.00 0.07 0.25 -0.06 -0.09 -0.02 21 1 0.25 -0.11 -0.07 0.08 -0.19 -0.09 -0.04 -0.18 -0.15 22 1 0.07 0.01 0.13 -0.03 -0.02 -0.27 -0.03 -0.03 -0.01 23 8 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.01 -0.01 -0.01 24 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 25 1 -0.01 0.00 0.01 0.02 -0.00 -0.03 -0.01 0.00 0.01 26 1 -0.01 0.01 0.00 0.03 -0.01 -0.02 -0.00 -0.00 0.01 27 1 0.00 0.02 -0.02 -0.00 -0.03 0.04 0.00 0.00 -0.01 28 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 933.0720 952.1181 980.6976 Red. masses -- 1.6367 1.3281 1.1190 Frc consts -- 0.8395 0.7093 0.6341 IR Inten -- 100.1478 150.8764 82.0038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.00 0.04 -0.01 0.01 -0.01 0.01 2 6 -0.02 0.02 0.04 0.00 0.01 -0.02 0.01 -0.02 0.01 3 6 0.07 0.03 0.02 -0.01 -0.04 0.02 -0.01 0.03 -0.02 4 1 0.32 -0.02 -0.21 -0.13 0.09 0.00 0.02 -0.07 0.06 5 1 -0.14 -0.08 -0.01 -0.16 0.08 0.06 0.18 -0.04 -0.05 6 1 -0.08 -0.04 -0.07 0.20 0.06 -0.11 -0.15 -0.04 0.12 7 1 -0.16 -0.04 0.03 -0.13 -0.11 -0.04 0.16 0.14 0.05 8 1 -0.10 -0.01 0.03 0.24 0.11 0.05 -0.17 -0.10 -0.08 9 6 0.01 0.02 0.04 0.01 -0.06 0.02 -0.02 0.03 -0.03 10 1 -0.01 0.01 -0.03 0.07 -0.04 -0.18 -0.16 -0.03 0.10 11 1 0.00 0.07 0.05 -0.09 0.13 0.06 0.17 -0.03 -0.05 12 6 0.10 -0.03 -0.07 -0.09 0.06 0.03 0.02 -0.04 0.03 13 6 0.00 0.05 0.06 0.02 0.02 -0.03 0.01 0.01 -0.02 14 6 -0.07 -0.10 0.02 0.05 -0.05 0.00 0.02 -0.01 -0.01 15 1 -0.26 -0.18 -0.35 0.04 0.23 0.05 0.05 0.10 0.07 16 1 -0.12 -0.12 -0.27 -0.25 -0.19 -0.20 -0.08 -0.06 -0.04 17 1 0.23 0.27 0.07 -0.02 0.17 0.07 -0.08 -0.01 -0.00 18 1 0.15 0.36 0.09 -0.21 0.54 -0.01 -0.34 0.36 -0.00 19 1 0.11 0.16 -0.03 -0.05 0.03 0.02 -0.33 0.36 0.13 20 1 -0.10 -0.07 -0.01 0.19 0.12 0.12 -0.18 -0.09 -0.06 21 1 -0.13 -0.10 -0.06 -0.08 -0.14 -0.05 0.19 0.13 0.04 22 1 0.04 0.03 -0.10 -0.07 -0.10 -0.05 0.11 -0.13 -0.28 23 8 -0.02 0.01 0.02 0.02 -0.01 -0.02 0.00 0.01 -0.01 24 6 0.01 0.01 -0.02 -0.00 -0.02 0.02 -0.01 -0.02 0.03 25 1 0.01 -0.01 -0.02 -0.00 0.00 0.01 0.02 -0.01 -0.01 26 1 0.01 -0.00 -0.02 -0.01 -0.01 0.03 0.02 -0.01 -0.01 27 1 -0.00 -0.01 0.01 0.01 0.02 -0.02 0.00 -0.01 0.01 28 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 1001.9636 1029.6337 1061.1116 Red. masses -- 2.5607 2.1991 2.8986 Frc consts -- 1.5146 1.3736 1.9229 IR Inten -- 490.8843 579.6579 434.1961 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.00 -0.06 0.10 -0.01 -0.08 -0.06 -0.05 -0.04 2 6 0.10 0.00 -0.06 0.14 0.00 -0.04 0.12 0.04 0.01 3 6 -0.08 0.01 0.07 -0.11 0.02 0.06 -0.08 0.01 0.03 4 1 0.05 0.00 -0.08 -0.02 -0.04 0.02 -0.09 -0.01 0.06 5 1 -0.28 -0.05 0.06 -0.13 -0.06 0.03 -0.06 -0.00 0.03 6 1 -0.18 -0.04 -0.01 -0.26 -0.05 0.09 -0.12 -0.01 0.08 7 1 -0.03 -0.10 -0.08 0.20 0.08 -0.02 0.29 0.15 0.03 8 1 0.07 -0.01 -0.03 0.07 -0.03 -0.11 0.22 0.09 -0.02 9 6 -0.04 0.10 0.15 -0.13 -0.03 0.05 -0.04 -0.06 -0.05 10 1 0.06 0.15 0.11 -0.41 -0.17 -0.00 -0.08 -0.08 -0.05 11 1 -0.10 0.13 0.16 -0.11 -0.01 0.05 0.04 0.00 -0.04 12 6 -0.11 -0.07 -0.09 0.03 -0.01 0.02 -0.02 0.10 0.07 13 6 -0.02 -0.07 -0.05 -0.02 0.01 -0.02 0.06 0.14 0.06 14 6 -0.02 0.09 0.06 0.06 -0.04 0.01 -0.07 -0.07 -0.05 15 1 -0.09 -0.27 -0.15 0.05 0.25 0.06 -0.10 -0.15 -0.12 16 1 0.35 0.27 0.12 -0.23 -0.18 -0.15 -0.05 -0.06 -0.04 17 1 0.23 0.00 -0.00 -0.00 0.20 0.09 -0.09 -0.10 -0.06 18 1 -0.07 0.24 -0.04 0.16 -0.10 -0.02 0.48 -0.29 0.05 19 1 -0.14 -0.01 -0.08 0.24 0.03 0.01 0.12 0.16 0.07 20 1 0.12 -0.01 -0.05 -0.02 -0.07 -0.06 -0.14 -0.08 -0.04 21 1 -0.02 -0.07 -0.08 0.21 -0.01 -0.09 0.00 -0.06 -0.05 22 1 0.22 -0.26 -0.15 -0.28 0.23 0.11 0.19 -0.31 0.00 23 8 0.03 0.01 -0.06 -0.04 -0.01 0.08 0.06 0.03 -0.15 24 6 -0.02 -0.04 0.08 0.03 0.04 -0.10 -0.05 -0.07 0.18 25 1 0.00 -0.01 0.01 0.01 0.02 -0.03 -0.03 -0.03 0.07 26 1 0.00 -0.01 0.02 0.00 0.02 -0.03 -0.01 -0.03 0.08 27 1 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.04 28 35 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 32 33 A A A Frequencies -- 1068.7962 1082.5149 1086.5566 Red. masses -- 1.8369 1.8184 1.7758 Frc consts -- 1.2363 1.2555 1.2352 IR Inten -- 58.1435 18.6690 1.7874 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 -0.02 -0.03 -0.05 -0.05 -0.12 -0.02 -0.02 2 6 -0.13 -0.06 0.03 0.03 0.05 0.05 0.04 0.03 0.07 3 6 0.07 -0.01 -0.08 -0.02 -0.03 -0.02 -0.03 0.00 -0.02 4 1 -0.04 -0.02 0.06 -0.18 0.02 0.10 -0.11 -0.02 0.10 5 1 0.27 0.03 -0.07 0.08 0.07 0.01 0.15 0.03 -0.02 6 1 0.14 0.02 0.01 0.10 0.04 0.03 -0.01 0.01 0.09 7 1 -0.15 0.00 0.05 0.17 0.10 0.05 0.23 0.22 0.11 8 1 -0.27 -0.12 -0.06 0.18 0.12 0.06 0.10 0.06 -0.02 9 6 -0.09 -0.03 0.04 -0.07 -0.08 -0.06 0.11 0.01 0.01 10 1 -0.28 -0.13 -0.03 -0.04 -0.06 -0.06 0.07 -0.02 -0.10 11 1 0.05 0.13 0.08 -0.05 -0.09 -0.07 0.47 0.30 0.06 12 6 -0.05 0.04 0.03 0.07 0.10 0.06 -0.08 -0.04 -0.02 13 6 -0.01 0.00 -0.05 0.04 -0.09 -0.03 -0.05 -0.06 -0.09 14 6 -0.01 -0.00 0.05 -0.09 0.06 0.03 0.04 0.02 0.08 15 1 -0.09 -0.08 -0.14 -0.14 -0.33 -0.16 -0.03 0.04 -0.07 16 1 0.04 0.02 -0.07 0.31 0.25 0.11 0.03 0.02 -0.08 17 1 0.17 0.15 0.06 0.19 -0.09 -0.05 0.22 0.26 0.12 18 1 0.29 -0.04 -0.04 -0.24 0.40 -0.00 0.17 -0.03 -0.09 19 1 0.29 0.14 0.03 0.18 0.14 0.07 0.21 0.02 -0.04 20 1 0.16 0.08 0.07 0.08 -0.01 -0.06 -0.31 -0.11 0.06 21 1 0.47 0.13 -0.02 0.05 -0.02 -0.04 0.03 -0.05 -0.03 22 1 -0.04 -0.08 0.03 0.13 0.23 0.06 -0.24 -0.08 -0.03 23 8 0.02 0.01 -0.04 -0.02 -0.02 0.04 0.00 0.00 0.01 24 6 -0.02 -0.02 0.05 0.02 0.02 -0.04 -0.00 0.00 -0.01 25 1 -0.01 -0.00 0.02 -0.00 -0.01 0.00 0.00 0.02 -0.01 26 1 -0.01 -0.01 0.04 -0.00 0.02 -0.04 -0.00 -0.00 0.02 27 1 0.00 -0.00 0.01 -0.01 0.00 -0.03 0.01 0.01 0.00 28 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 1141.2113 1159.6166 1204.6443 Red. masses -- 1.9358 2.0927 1.3141 Frc consts -- 1.4854 1.6580 1.1235 IR Inten -- 53.1414 91.0055 2.6065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.09 0.01 -0.02 -0.08 0.00 -0.01 0.01 2 6 0.04 -0.11 -0.09 -0.01 0.02 0.07 -0.00 0.01 -0.01 3 6 -0.00 0.08 0.06 -0.01 -0.02 -0.05 0.00 -0.01 0.01 4 1 0.31 -0.06 -0.14 -0.13 -0.01 0.10 -0.00 0.01 -0.01 5 1 -0.15 -0.16 -0.02 0.17 0.05 -0.03 -0.03 0.01 0.01 6 1 -0.33 -0.09 0.02 0.09 0.03 0.06 0.02 0.00 -0.02 7 1 -0.09 -0.04 -0.06 0.05 0.12 0.10 0.01 -0.03 -0.02 8 1 -0.18 -0.21 -0.20 0.01 0.03 -0.01 0.00 0.01 0.03 9 6 0.08 -0.08 -0.04 0.01 0.02 0.11 -0.01 0.01 -0.02 10 1 -0.24 -0.24 -0.20 -0.09 -0.03 -0.04 0.01 0.03 0.05 11 1 0.08 0.10 0.00 0.11 0.23 0.15 -0.02 -0.06 -0.04 12 6 -0.05 0.08 0.02 -0.10 -0.03 -0.04 0.02 0.00 0.02 13 6 0.05 -0.04 0.01 0.13 0.06 0.08 -0.00 -0.00 -0.01 14 6 -0.05 0.02 -0.02 -0.05 -0.00 -0.12 -0.00 0.00 0.01 15 1 -0.03 -0.16 -0.03 0.05 -0.13 0.06 -0.01 -0.01 -0.02 16 1 0.13 0.11 0.09 0.03 0.03 0.15 0.01 0.01 -0.01 17 1 0.01 -0.14 -0.07 -0.26 -0.39 -0.19 0.03 0.02 0.01 18 1 -0.02 0.24 0.02 0.29 0.31 0.10 -0.01 -0.03 -0.01 19 1 0.13 -0.10 -0.02 -0.17 -0.23 -0.07 0.01 0.03 0.02 20 1 -0.24 0.03 0.18 -0.05 -0.04 0.02 0.03 -0.00 -0.03 21 1 0.03 -0.00 0.05 0.11 -0.05 -0.09 -0.03 0.03 0.02 22 1 -0.23 -0.01 0.05 -0.19 -0.15 -0.03 -0.07 -0.06 -0.02 23 8 0.00 -0.00 0.01 -0.01 -0.03 0.07 0.03 0.05 0.03 24 6 0.00 -0.01 -0.01 0.03 0.01 -0.09 -0.07 -0.10 -0.06 25 1 -0.01 0.03 0.00 0.02 0.08 -0.06 0.19 0.41 -0.35 26 1 -0.03 -0.00 0.05 -0.03 0.01 0.03 -0.05 -0.15 0.70 27 1 0.01 0.03 -0.04 0.03 0.10 -0.14 0.19 0.23 -0.05 28 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 1205.4059 1221.2555 1244.8640 Red. masses -- 1.3347 1.9611 1.4753 Frc consts -- 1.1426 1.7233 1.3470 IR Inten -- 31.3846 170.9667 68.7219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.03 0.08 -0.05 0.07 -0.04 2 6 0.00 -0.00 0.01 -0.02 0.02 -0.08 0.04 -0.11 0.06 3 6 -0.00 -0.00 -0.00 0.02 -0.01 0.05 -0.03 0.08 -0.04 4 1 -0.01 -0.00 0.01 0.06 0.06 -0.10 0.09 -0.13 0.08 5 1 0.01 0.00 -0.00 -0.20 -0.01 0.05 0.22 -0.10 -0.10 6 1 0.00 0.00 0.01 0.03 -0.01 -0.11 -0.24 -0.03 0.18 7 1 -0.00 0.01 0.01 0.07 -0.12 -0.12 -0.16 0.15 0.14 8 1 -0.00 -0.00 -0.01 -0.01 0.02 0.11 0.19 -0.03 -0.24 9 6 0.00 -0.00 0.01 -0.04 0.03 -0.07 -0.03 -0.04 0.00 10 1 -0.03 -0.02 -0.01 0.13 0.12 0.15 0.43 0.19 -0.01 11 1 -0.02 0.01 0.01 0.24 -0.04 -0.10 -0.19 -0.04 0.01 12 6 -0.00 0.01 -0.00 -0.08 -0.03 0.12 -0.01 -0.00 0.03 13 6 0.01 -0.01 0.01 0.06 0.05 -0.10 -0.00 0.03 -0.03 14 6 -0.00 0.00 -0.01 -0.03 -0.02 0.02 0.00 -0.01 0.02 15 1 0.01 -0.01 0.01 -0.09 -0.08 -0.12 -0.04 0.00 -0.05 16 1 0.00 0.00 0.01 0.05 0.03 -0.07 -0.00 -0.01 -0.05 17 1 -0.02 -0.03 -0.01 0.10 0.05 0.02 0.03 0.05 0.03 18 1 -0.01 0.05 0.01 0.53 0.02 -0.10 0.05 -0.11 -0.04 19 1 0.03 -0.09 -0.02 -0.25 0.16 0.17 -0.14 0.04 0.04 20 1 -0.02 -0.01 0.01 0.13 0.03 -0.10 0.24 0.19 0.18 21 1 -0.00 -0.01 -0.01 0.02 0.18 0.13 -0.00 -0.19 -0.12 22 1 -0.05 0.04 -0.02 0.10 -0.23 -0.07 0.30 -0.05 0.01 23 8 0.06 -0.04 -0.00 -0.01 -0.06 0.08 -0.00 -0.02 0.04 24 6 -0.12 0.09 0.00 0.02 0.05 -0.07 -0.00 0.01 -0.04 25 1 0.29 0.00 -0.50 0.05 0.00 -0.10 0.05 0.05 -0.10 26 1 0.31 -0.09 -0.14 0.06 0.04 -0.22 0.02 -0.00 -0.02 27 1 -0.01 -0.33 0.62 -0.00 0.01 -0.06 0.02 0.05 -0.05 28 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 1273.1636 1314.4139 1333.9081 Red. masses -- 1.3534 1.2585 1.2337 Frc consts -- 1.2926 1.2810 1.2933 IR Inten -- 9.7005 139.5413 347.9069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 -0.03 0.04 -0.05 0.04 0.05 -0.00 2 6 -0.02 -0.02 -0.05 -0.01 0.02 -0.02 0.05 0.04 0.02 3 6 0.01 0.01 0.04 0.02 -0.05 0.04 -0.00 -0.04 -0.02 4 1 0.10 0.02 -0.08 -0.02 0.07 -0.07 -0.13 0.02 0.05 5 1 -0.11 -0.04 0.02 -0.16 0.05 0.07 -0.01 0.08 0.02 6 1 -0.04 -0.02 -0.07 0.13 0.01 -0.13 0.08 0.01 0.03 7 1 0.20 0.03 -0.05 0.45 0.15 -0.01 -0.14 -0.06 0.00 8 1 0.08 0.03 0.02 -0.39 -0.15 0.03 -0.37 -0.15 -0.02 9 6 -0.07 -0.03 0.00 0.02 -0.05 0.05 -0.00 -0.00 -0.04 10 1 0.34 0.17 0.02 0.12 -0.00 -0.11 0.20 0.11 0.06 11 1 0.35 0.19 0.04 -0.18 0.05 0.08 -0.21 -0.12 -0.05 12 6 -0.01 -0.01 -0.06 0.00 0.04 -0.02 -0.04 -0.01 0.01 13 6 -0.04 -0.02 0.08 0.02 0.04 -0.01 -0.04 -0.02 0.04 14 6 0.02 0.01 -0.04 -0.00 -0.01 0.03 0.02 0.01 -0.02 15 1 0.09 0.05 0.11 -0.07 -0.03 -0.09 0.05 -0.01 0.06 16 1 -0.05 -0.02 0.09 -0.01 -0.01 -0.08 -0.03 -0.01 0.06 17 1 -0.13 -0.08 -0.04 0.04 0.05 0.04 -0.05 -0.03 -0.02 18 1 -0.05 0.11 0.09 -0.25 -0.24 -0.04 0.05 0.06 0.05 19 1 0.44 0.18 -0.06 -0.21 -0.17 -0.04 0.47 0.29 0.03 20 1 0.22 0.11 0.01 -0.17 -0.01 0.10 -0.31 -0.10 0.03 21 1 0.37 0.17 0.04 0.27 -0.01 -0.08 -0.23 -0.14 -0.05 22 1 0.17 0.03 -0.00 0.26 -0.05 0.01 0.08 -0.27 -0.12 23 8 -0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.00 -0.02 0.03 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 0.01 -0.01 25 1 0.02 0.01 -0.03 0.05 0.04 -0.08 0.05 0.03 -0.09 26 1 0.01 -0.01 0.01 0.02 0.00 -0.05 0.03 0.01 -0.12 27 1 0.01 0.01 0.00 0.02 0.06 -0.07 0.01 0.07 -0.10 28 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 1338.1767 1340.8866 1368.4067 Red. masses -- 1.2088 1.0827 1.1649 Frc consts -- 1.2754 1.1469 1.2852 IR Inten -- 593.8000 166.3724 68.7151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.00 -0.03 0.01 0.01 0.01 0.02 2 6 -0.01 0.00 -0.01 -0.02 0.02 -0.02 0.06 0.04 -0.00 3 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.01 -0.02 4 1 0.01 0.02 -0.03 0.02 -0.01 -0.00 -0.10 0.01 0.05 5 1 -0.04 0.00 0.02 0.08 -0.01 -0.03 0.01 0.06 0.00 6 1 0.01 -0.00 -0.04 -0.07 -0.01 0.03 -0.01 -0.01 0.06 7 1 0.12 0.03 -0.02 -0.32 -0.20 -0.07 -0.35 -0.18 -0.04 8 1 -0.03 -0.00 0.02 0.38 0.20 0.09 -0.13 -0.04 0.02 9 6 0.01 -0.01 0.01 0.02 -0.02 0.02 -0.02 -0.07 0.01 10 1 0.39 0.16 -0.02 0.10 0.02 -0.03 0.06 -0.03 -0.09 11 1 -0.36 -0.17 -0.00 -0.19 -0.03 0.03 0.24 0.18 0.06 12 6 0.04 -0.06 0.05 -0.01 0.02 -0.00 -0.00 -0.00 -0.01 13 6 -0.00 -0.04 -0.02 0.02 0.02 0.00 -0.03 -0.01 -0.01 14 6 -0.01 0.01 -0.02 -0.00 -0.00 0.02 0.00 -0.01 -0.02 15 1 0.04 0.04 0.08 -0.04 -0.06 -0.06 0.02 0.13 0.05 16 1 0.04 0.03 0.05 -0.03 -0.01 -0.04 0.06 0.02 0.04 17 1 0.01 -0.01 -0.03 0.02 -0.00 0.01 -0.02 0.05 0.01 18 1 0.35 0.25 0.00 -0.21 -0.15 -0.01 0.20 0.11 0.00 19 1 -0.12 0.05 0.09 0.07 -0.03 -0.02 -0.25 -0.06 -0.00 20 1 -0.22 -0.05 0.07 -0.39 -0.20 -0.06 -0.27 -0.12 -0.02 21 1 0.28 0.05 -0.04 0.42 0.24 0.06 0.06 0.05 0.03 22 1 -0.37 0.19 0.05 -0.03 -0.20 -0.10 0.48 0.39 0.23 23 8 0.00 0.03 -0.04 -0.00 -0.01 0.02 -0.00 0.01 -0.01 24 6 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.00 25 1 -0.09 -0.05 0.13 0.03 0.02 -0.06 0.01 0.03 -0.02 26 1 -0.05 -0.01 0.13 0.02 0.01 -0.09 -0.00 -0.02 0.09 27 1 -0.02 -0.10 0.14 0.00 0.05 -0.08 0.02 0.00 0.03 28 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1390.6621 1419.0404 1426.0541 Red. masses -- 1.3361 1.6085 1.2784 Frc consts -- 1.5225 1.9084 1.5318 IR Inten -- 119.5722 20.7671 10.7567 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.15 0.06 0.01 0.02 0.01 0.00 2 6 -0.08 -0.03 -0.01 -0.11 -0.04 -0.00 -0.01 -0.01 0.00 3 6 0.00 0.02 0.02 0.02 0.02 0.01 0.01 0.00 -0.00 4 1 0.11 -0.01 -0.07 0.03 0.01 0.00 -0.01 0.01 0.02 5 1 0.04 -0.06 -0.01 -0.03 -0.08 -0.02 -0.02 -0.01 -0.00 6 1 0.01 0.02 -0.08 -0.05 -0.02 -0.06 -0.02 -0.01 0.00 7 1 0.27 0.12 0.01 0.31 0.14 0.02 0.03 0.02 0.01 8 1 0.29 0.14 0.03 0.32 0.15 0.02 0.03 0.01 0.00 9 6 0.10 0.03 0.00 -0.09 -0.06 -0.01 -0.03 -0.01 -0.00 10 1 -0.31 -0.17 -0.04 0.23 0.10 0.01 0.08 0.05 0.03 11 1 -0.32 -0.14 -0.01 0.27 0.15 0.02 0.09 0.06 0.01 12 6 -0.05 -0.00 0.00 0.02 0.01 -0.00 0.01 0.02 -0.00 13 6 -0.07 -0.02 0.01 0.01 0.00 -0.01 0.03 0.02 0.01 14 6 0.01 -0.01 -0.03 0.01 0.02 0.02 -0.08 -0.10 -0.06 15 1 0.07 0.14 0.11 -0.03 -0.10 -0.08 0.04 0.41 0.26 16 1 0.08 0.03 0.14 -0.11 -0.05 -0.09 0.50 0.21 0.28 17 1 -0.04 0.10 0.01 -0.03 -0.12 -0.02 0.19 0.46 0.07 18 1 0.27 0.16 0.03 -0.03 -0.02 -0.01 -0.13 -0.07 0.01 19 1 0.09 0.14 0.02 -0.06 -0.04 -0.00 0.01 -0.07 -0.02 20 1 -0.09 -0.05 -0.00 -0.46 -0.20 0.01 -0.05 -0.02 -0.00 21 1 -0.00 0.00 -0.01 -0.44 -0.14 -0.02 -0.08 -0.03 -0.00 22 1 0.49 0.08 0.09 -0.02 0.06 0.02 -0.14 -0.13 -0.11 23 8 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 24 6 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 0.07 0.04 -0.10 -0.01 0.00 0.01 -0.00 -0.00 -0.00 26 1 0.03 -0.01 -0.06 -0.01 -0.00 0.02 0.01 0.00 -0.04 27 1 0.02 0.09 -0.09 -0.00 -0.01 0.01 0.00 0.02 -0.02 28 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 1431.9473 1483.1809 1498.2679 Red. masses -- 1.2493 1.2749 1.0548 Frc consts -- 1.5093 1.6524 1.3950 IR Inten -- 0.5417 34.6819 13.0870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.13 -0.01 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.41 -0.14 -0.36 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 1 0.56 -0.03 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.46 0.26 -0.22 0.00 0.00 0.01 -0.00 0.00 0.00 7 1 -0.04 -0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.04 -0.03 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.02 -0.01 -0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 10 1 0.05 0.02 -0.00 -0.00 -0.00 0.06 0.00 0.00 -0.01 11 1 0.06 0.03 0.00 0.03 0.11 0.03 0.00 -0.02 -0.00 12 6 0.00 0.00 0.00 0.08 0.07 0.02 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.08 -0.04 -0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.03 0.03 -0.04 0.00 -0.00 0.00 15 1 -0.00 0.01 0.00 0.10 -0.37 0.03 -0.01 0.02 -0.02 16 1 0.01 0.01 -0.00 -0.27 -0.13 0.49 0.01 0.01 -0.03 17 1 0.01 0.01 0.00 -0.08 0.34 0.08 -0.02 -0.02 -0.00 18 1 -0.01 -0.01 -0.00 0.20 0.09 0.00 -0.01 0.00 0.00 19 1 -0.01 -0.01 -0.00 -0.17 -0.28 -0.04 0.01 0.01 0.00 20 1 -0.04 -0.01 0.02 0.03 0.01 -0.02 -0.00 -0.00 0.01 21 1 -0.05 0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 22 1 -0.02 0.00 -0.00 -0.06 -0.15 -0.31 -0.01 0.01 0.02 23 8 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.05 -0.03 -0.03 25 1 -0.00 -0.00 0.01 0.05 -0.06 -0.06 -0.28 0.16 0.34 26 1 -0.00 0.00 0.01 0.12 -0.05 -0.09 0.40 -0.15 -0.25 27 1 -0.00 -0.01 0.01 0.02 0.14 -0.14 0.52 0.42 0.30 28 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 1504.4048 1506.2097 1509.6766 Red. masses -- 1.1343 1.0708 1.0585 Frc consts -- 1.5125 1.4313 1.4214 IR Inten -- 5.9982 0.0452 2.4294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.00 0.02 0.02 -0.00 -0.00 0.00 2 6 0.01 -0.01 -0.01 0.02 -0.02 -0.04 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 4 1 -0.02 0.01 0.02 -0.12 0.04 0.09 0.02 -0.01 -0.02 5 1 0.02 -0.06 -0.02 0.08 -0.26 -0.08 -0.01 0.04 0.01 6 1 -0.00 -0.00 -0.06 -0.03 -0.01 -0.29 0.00 0.00 0.05 7 1 -0.07 0.12 0.03 -0.22 0.42 0.12 0.02 -0.04 -0.01 8 1 -0.01 -0.01 0.14 -0.04 -0.03 0.49 0.01 0.00 -0.05 9 6 0.00 -0.02 -0.02 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 10 1 -0.02 -0.01 0.26 -0.02 -0.01 0.13 -0.01 -0.01 0.07 11 1 -0.10 0.24 0.06 -0.07 0.11 0.03 -0.02 0.07 0.02 12 6 0.05 0.03 0.01 -0.02 -0.01 -0.00 0.02 0.01 -0.00 13 6 -0.05 -0.04 0.01 0.02 0.01 -0.00 -0.02 0.01 0.01 14 6 0.02 -0.00 0.03 -0.01 0.00 -0.01 -0.05 0.02 -0.01 15 1 -0.14 0.39 -0.21 0.07 -0.15 0.12 0.22 -0.07 0.49 16 1 0.26 0.13 -0.28 -0.11 -0.05 0.06 -0.11 -0.03 -0.31 17 1 -0.24 -0.27 -0.02 0.15 0.07 -0.01 0.58 -0.20 -0.16 18 1 0.17 0.08 0.03 -0.06 -0.03 -0.01 0.06 0.00 0.01 19 1 -0.03 -0.18 -0.03 0.01 0.07 0.01 -0.04 -0.04 -0.01 20 1 0.02 0.01 -0.17 -0.01 0.00 -0.29 0.01 0.00 -0.01 21 1 0.07 -0.14 -0.04 0.10 -0.24 -0.06 0.01 -0.01 -0.00 22 1 -0.07 -0.04 -0.26 0.03 0.02 0.10 -0.01 -0.00 -0.01 23 8 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.02 0.01 0.02 25 1 0.07 -0.14 -0.08 -0.04 0.08 0.05 0.06 -0.21 -0.08 26 1 0.14 -0.06 -0.03 -0.08 0.03 0.01 0.21 -0.09 0.01 27 1 -0.02 0.12 -0.17 0.02 -0.07 0.11 -0.01 0.15 -0.19 28 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 1511.0270 1519.5083 1524.1186 Red. masses -- 1.0847 1.0416 1.1375 Frc consts -- 1.4591 1.4170 1.5568 IR Inten -- 0.6358 6.4280 129.4543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.02 2 6 -0.02 0.01 0.02 0.01 -0.02 0.01 0.01 0.00 0.00 3 6 -0.00 -0.01 -0.01 0.01 -0.04 0.03 0.00 0.00 0.01 4 1 0.09 -0.03 -0.08 -0.20 0.53 -0.43 -0.05 0.02 0.04 5 1 -0.05 0.19 0.06 0.37 0.31 0.12 0.03 -0.09 -0.03 6 1 0.02 0.01 0.20 -0.40 -0.23 -0.17 -0.02 -0.01 -0.10 7 1 0.12 -0.19 -0.06 -0.03 0.01 0.02 -0.01 -0.01 0.00 8 1 0.04 0.03 -0.23 0.03 -0.01 -0.02 -0.02 -0.01 -0.01 9 6 0.03 -0.03 -0.05 -0.00 0.00 -0.00 -0.01 -0.00 0.01 10 1 -0.04 -0.02 0.54 -0.00 0.00 -0.00 -0.01 -0.01 -0.08 11 1 -0.24 0.46 0.10 0.01 -0.01 -0.00 0.05 -0.04 -0.01 12 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.04 0.04 0.01 13 6 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.06 -0.02 0.01 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 15 1 0.02 -0.07 0.03 -0.00 0.00 -0.00 0.06 0.09 0.14 16 1 -0.05 -0.02 0.04 0.00 0.00 0.00 0.02 0.02 -0.18 17 1 0.04 0.05 0.00 -0.00 0.00 0.00 0.15 -0.15 -0.07 18 1 -0.04 -0.02 -0.01 -0.00 -0.00 0.00 0.13 0.05 0.02 19 1 0.02 0.03 0.01 0.00 0.00 0.00 -0.06 -0.15 -0.03 20 1 -0.00 0.00 -0.18 0.02 0.01 0.00 0.02 0.00 0.14 21 1 0.06 -0.15 -0.04 -0.02 -0.02 -0.00 -0.04 0.13 0.03 22 1 0.05 0.02 0.02 -0.00 -0.00 -0.00 0.01 -0.13 -0.19 23 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.03 -0.05 0.01 25 1 -0.07 0.18 0.10 0.00 -0.01 -0.00 0.03 0.57 0.00 26 1 -0.17 0.07 0.01 0.01 -0.00 0.00 -0.41 0.18 -0.34 27 1 0.03 -0.13 0.19 -0.00 0.00 -0.00 0.04 -0.12 0.19 28 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 1527.0923 1540.6861 1561.6884 Red. masses -- 1.0800 1.0959 1.1035 Frc consts -- 1.4838 1.5327 1.5856 IR Inten -- 9.3891 6.6478 55.1710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.02 -0.03 -0.05 -0.00 -0.00 -0.00 2 6 -0.01 -0.03 -0.03 0.01 -0.03 -0.04 0.00 -0.00 -0.00 3 6 -0.01 -0.03 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 4 1 0.22 -0.08 -0.19 0.08 -0.03 -0.08 -0.00 0.00 -0.00 5 1 -0.12 0.46 0.14 -0.06 0.20 0.06 0.00 0.00 0.00 6 1 0.06 0.03 0.50 0.01 0.00 0.22 -0.00 -0.00 0.00 7 1 -0.05 0.22 0.05 -0.13 0.32 0.08 -0.00 0.00 0.00 8 1 0.04 0.00 0.23 -0.01 -0.03 0.35 -0.01 -0.00 0.00 9 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.00 -0.01 -0.01 10 1 0.02 0.01 -0.23 -0.02 -0.01 0.22 0.02 0.01 0.11 11 1 0.11 -0.19 -0.04 -0.11 0.19 0.04 -0.02 0.10 0.02 12 6 0.01 0.01 0.00 -0.01 -0.00 0.00 0.03 -0.01 -0.04 13 6 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 15 1 0.01 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.00 -0.06 16 1 0.01 0.01 -0.03 -0.01 -0.00 0.01 0.01 0.00 0.06 17 1 0.01 -0.03 -0.01 0.00 0.01 0.00 -0.07 0.03 0.02 18 1 0.03 0.01 0.00 -0.01 -0.01 -0.00 -0.04 0.03 0.00 19 1 -0.02 -0.02 -0.01 0.02 0.01 0.00 -0.16 0.23 0.04 20 1 -0.01 0.01 -0.30 0.00 -0.02 0.53 0.02 0.01 0.02 21 1 0.10 -0.25 -0.06 -0.19 0.44 0.11 -0.01 0.02 0.00 22 1 -0.02 -0.04 -0.01 0.03 0.03 -0.02 -0.28 -0.03 0.61 23 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 24 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.02 0.07 25 1 0.02 0.11 -0.02 -0.02 -0.04 0.02 0.22 0.19 -0.25 26 1 -0.07 0.03 -0.09 0.02 -0.01 0.05 0.00 0.01 -0.39 27 1 0.00 -0.00 0.01 0.00 -0.02 0.02 -0.02 0.23 -0.25 28 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1621.4586 2744.4605 2778.9599 Red. masses -- 1.2935 1.0836 1.0991 Frc consts -- 2.0037 4.8087 5.0007 IR Inten -- 581.4184 371.7572 370.6198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 0.03 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.03 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 12 6 -0.06 -0.07 0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.08 0.03 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.02 -0.07 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.05 -0.03 0.04 0.01 -0.01 -0.00 -0.00 0.00 0.00 17 1 0.01 0.04 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 18 1 -0.08 -0.06 -0.03 -0.00 0.00 0.02 -0.00 0.00 0.00 19 1 0.21 -0.14 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.03 0.67 -0.46 -0.02 0.04 -0.00 -0.01 -0.00 -0.00 23 8 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.05 0.07 -0.06 0.06 0.02 -0.07 -0.05 -0.04 25 1 0.19 0.16 -0.16 0.10 0.04 0.10 0.55 -0.04 0.42 26 1 -0.02 -0.02 -0.28 -0.10 -0.15 -0.02 0.23 0.67 0.05 27 1 -0.03 0.18 -0.17 0.68 -0.53 -0.44 -0.01 -0.04 -0.03 28 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 2802.1716 3001.5633 3007.1455 Red. masses -- 1.0360 1.0585 1.0659 Frc consts -- 4.7929 5.6186 5.6790 IR Inten -- 449.8309 13.4957 32.7358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.06 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.03 0.03 5 1 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.03 6 1 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.03 0.00 7 1 0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.02 0.08 -0.27 8 1 -0.00 0.00 -0.00 0.03 -0.07 0.00 0.06 -0.13 0.01 9 6 -0.00 0.00 0.00 0.02 -0.03 -0.05 0.01 -0.02 -0.01 10 1 0.00 0.00 0.00 -0.27 0.57 -0.05 -0.13 0.27 -0.02 11 1 0.00 -0.00 0.00 0.05 -0.18 0.67 0.01 -0.03 0.11 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 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 19 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.05 20 1 0.00 -0.00 -0.00 0.05 -0.13 0.01 -0.11 0.27 -0.02 21 1 -0.00 0.00 -0.00 -0.02 0.09 -0.28 0.05 -0.24 0.80 22 1 -0.03 0.05 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 23 8 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.01 -0.04 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 25 1 -0.54 0.00 -0.43 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 0.26 0.62 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 0.17 -0.13 -0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3017.5431 3026.4005 3035.9229 Red. masses -- 1.0619 1.0888 1.0388 Frc consts -- 5.6968 5.8758 5.6411 IR Inten -- 100.5818 9.1217 37.3504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 -0.01 0.01 0.00 -0.00 0.01 -0.00 2 6 0.02 -0.04 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.01 3 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.04 -0.00 -0.02 4 1 -0.04 -0.05 -0.04 0.00 0.00 0.00 -0.28 -0.32 -0.27 5 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.19 0.57 6 1 0.01 -0.02 0.00 -0.00 0.01 -0.00 -0.24 0.51 -0.02 7 1 0.04 -0.18 0.57 -0.00 0.02 -0.06 -0.00 0.03 -0.10 8 1 -0.29 0.66 -0.02 0.03 -0.07 0.00 -0.01 0.02 0.00 9 6 0.01 -0.01 -0.00 0.02 -0.04 0.04 0.00 -0.01 0.01 10 1 -0.09 0.18 -0.01 -0.21 0.43 -0.02 -0.03 0.06 -0.00 11 1 0.00 -0.01 0.03 -0.02 0.11 -0.46 -0.01 0.03 -0.10 12 6 -0.00 0.00 -0.00 -0.00 0.01 -0.06 0.00 -0.00 0.01 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.02 0.00 -0.01 16 1 0.00 -0.00 0.00 0.02 -0.04 0.00 -0.03 0.06 -0.00 17 1 0.00 0.00 0.00 -0.00 0.01 -0.04 0.00 -0.01 0.03 18 1 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 19 1 0.00 -0.00 0.02 0.05 -0.14 0.68 -0.01 0.03 -0.14 20 1 0.00 -0.00 -0.00 0.08 -0.19 0.00 0.03 -0.08 0.00 21 1 0.01 -0.07 0.24 -0.00 0.01 -0.03 0.00 -0.01 0.05 22 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 23 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 27 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 3036.8622 3038.8330 3041.7831 Red. masses -- 1.0486 1.0829 1.1003 Frc consts -- 5.6981 5.8917 5.9983 IR Inten -- 25.5555 115.3294 3.2944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.01 -0.03 -0.00 0.01 -0.02 0.00 2 6 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.02 0.06 -0.05 3 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 4 1 0.04 0.05 0.04 -0.06 -0.07 -0.06 -0.01 -0.02 -0.01 5 1 -0.00 0.03 -0.08 0.00 -0.03 0.09 -0.00 0.03 -0.10 6 1 0.04 -0.08 0.00 -0.06 0.13 -0.00 -0.06 0.13 -0.00 7 1 -0.00 0.01 -0.04 0.01 -0.06 0.20 0.03 -0.17 0.61 8 1 -0.01 0.01 0.00 0.05 -0.12 -0.00 0.23 -0.51 -0.00 9 6 0.01 -0.01 0.01 -0.01 0.03 -0.03 0.01 -0.02 0.02 10 1 -0.06 0.12 -0.00 0.14 -0.29 0.01 -0.10 0.21 -0.01 11 1 -0.01 0.04 -0.15 0.02 -0.09 0.37 -0.01 0.05 -0.20 12 6 0.00 -0.00 0.01 -0.00 0.01 -0.05 0.00 -0.00 0.02 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.05 -0.02 0.00 -0.02 -0.00 -0.00 0.00 0.00 15 1 0.28 0.02 -0.15 0.09 0.01 -0.04 -0.01 -0.00 0.00 16 1 -0.37 0.72 -0.00 -0.13 0.24 -0.00 0.01 -0.03 -0.00 17 1 0.05 -0.11 0.34 0.02 -0.03 0.10 -0.00 0.00 -0.01 18 1 -0.00 -0.00 0.01 -0.00 0.00 -0.03 0.00 -0.00 0.01 19 1 -0.01 0.03 -0.15 0.05 -0.13 0.62 -0.02 0.05 -0.24 20 1 0.04 -0.10 0.00 -0.14 0.34 -0.01 -0.11 0.26 -0.00 21 1 -0.00 0.01 -0.02 0.00 -0.02 0.04 0.00 0.01 -0.04 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 23 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 28 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3068.7635 3098.7874 3102.4511 Red. masses -- 1.1012 1.1028 1.1021 Frc consts -- 6.1101 6.2392 6.2501 IR Inten -- 88.8986 104.4108 71.8989 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.03 -0.00 0.01 -0.00 0.00 -0.00 0.00 2 6 0.01 -0.03 0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.00 3 6 -0.00 0.01 -0.01 -0.03 0.06 -0.06 -0.02 -0.07 -0.06 4 1 -0.01 0.00 -0.01 0.05 0.07 0.04 0.48 0.53 0.43 5 1 0.01 -0.04 0.12 0.02 -0.21 0.68 0.01 -0.11 0.27 6 1 0.05 -0.12 0.00 0.28 -0.58 0.00 -0.20 0.39 -0.02 7 1 -0.02 0.06 -0.23 0.01 -0.05 0.16 0.00 -0.01 0.04 8 1 -0.11 0.25 0.00 0.06 -0.14 0.00 -0.03 0.07 -0.00 9 6 0.01 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.10 0.20 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 11 1 -0.01 0.04 -0.18 -0.00 -0.00 0.01 -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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 -0.01 0.01 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.31 0.72 -0.01 0.03 -0.08 0.00 -0.00 0.01 0.00 21 1 -0.01 0.09 -0.34 0.00 -0.01 0.05 0.00 0.00 -0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3109.8128 3148.0451 3182.1424 Red. masses -- 1.0902 1.1019 1.0894 Frc consts -- 6.2121 6.4337 6.4992 IR Inten -- 24.0976 20.8624 28.0383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 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 -0.02 0.00 0.00 -0.08 14 6 -0.05 0.05 -0.05 -0.06 -0.01 0.07 0.01 0.01 -0.02 15 1 0.34 0.04 -0.19 0.75 0.07 -0.38 -0.15 -0.02 0.07 16 1 0.21 -0.42 -0.01 0.04 -0.10 0.01 0.00 -0.00 -0.00 17 1 0.10 -0.21 0.75 -0.08 0.13 -0.44 0.02 -0.04 0.13 18 1 0.00 0.00 -0.05 -0.01 -0.01 0.21 -0.03 -0.06 0.97 19 1 0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.01 0.04 20 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 23 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 28 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 35 and mass 78.91834 Molecular mass: 209.05410 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2116.737138 4601.202182 6402.365952 X 0.995633 0.093157 0.006130 Y -0.093054 0.995543 -0.015332 Z -0.007531 0.014695 0.999864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04092 0.01882 0.01353 Rotational constants (GHZ): 0.85261 0.39223 0.28189 1 imaginary frequencies ignored. Zero-point vibrational energy 639321.8 (Joules/Mol) 152.80157 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.15 91.32 98.47 99.41 133.44 (Kelvin) 149.82 192.78 202.14 237.56 257.73 293.52 322.08 358.30 368.15 404.74 471.05 613.63 680.08 727.48 1077.39 1145.27 1270.35 1287.29 1342.48 1369.89 1411.01 1441.60 1481.41 1526.70 1537.76 1557.50 1563.31 1641.95 1668.43 1733.21 1734.31 1757.11 1791.08 1831.80 1891.15 1919.20 1925.34 1929.24 1968.83 2000.85 2041.68 2051.77 2060.25 2133.97 2155.67 2164.50 2167.10 2172.09 2174.03 2186.23 2192.87 2197.15 2216.70 2246.92 2332.92 3948.67 3998.30 4031.70 4318.58 4326.61 4341.57 4354.32 4368.02 4369.37 4372.20 4376.45 4415.27 4458.46 4463.74 4474.33 4529.33 4578.39 Zero-point correction= 0.243505 (Hartree/Particle) Thermal correction to Energy= 0.258076 Thermal correction to Enthalpy= 0.259020 Thermal correction to Gibbs Free Energy= 0.199896 Sum of electronic and zero-point Energies= -2962.456851 Sum of electronic and thermal Energies= -2962.442280 Sum of electronic and thermal Enthalpies= -2962.441336 Sum of electronic and thermal Free Energies= -2962.500460 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 161.945 48.724 124.437 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.916 Rotational 0.889 2.981 32.500 Vibrational 160.167 42.763 50.021 Vibration 1 0.594 1.980 5.172 Vibration 2 0.597 1.972 4.346 Vibration 3 0.598 1.969 4.198 Vibration 4 0.598 1.969 4.179 Vibration 5 0.602 1.954 3.601 Vibration 6 0.605 1.946 3.375 Vibration 7 0.613 1.919 2.888 Vibration 8 0.615 1.913 2.797 Vibration 9 0.624 1.885 2.490 Vibration 10 0.629 1.868 2.337 Vibration 11 0.640 1.834 2.097 Vibration 12 0.649 1.805 1.928 Vibration 13 0.662 1.764 1.737 Vibration 14 0.666 1.753 1.690 Vibration 15 0.681 1.708 1.526 Vibration 16 0.711 1.621 1.273 Vibration 17 0.788 1.413 0.870 Vibration 18 0.830 1.311 0.730 Vibration 19 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.113334D-91 -91.945640 -211.712659 Total V=0 0.114470D+21 20.058693 46.186848 Vib (Bot) 0.337469-106 -106.471767 -245.160303 Vib (Bot) 1 0.494814D+01 0.694442 1.599012 Vib (Bot) 2 0.325209D+01 0.512163 1.179298 Vib (Bot) 3 0.301424D+01 0.479178 1.103348 Vib (Bot) 4 0.298545D+01 0.475010 1.093750 Vib (Bot) 5 0.221572D+01 0.345515 0.795577 Vib (Bot) 6 0.196926D+01 0.294303 0.677658 Vib (Bot) 7 0.151998D+01 0.181839 0.418699 Vib (Bot) 8 0.144706D+01 0.160488 0.369537 Vib (Bot) 9 0.122245D+01 0.087229 0.200853 Vib (Bot) 10 0.112159D+01 0.049836 0.114751 Vib (Bot) 11 0.975874D+00 -0.010606 -0.024422 Vib (Bot) 12 0.882186D+00 -0.054440 -0.125352 Vib (Bot) 13 0.784086D+00 -0.105636 -0.243237 Vib (Bot) 14 0.760607D+00 -0.118840 -0.273638 Vib (Bot) 15 0.682990D+00 -0.165586 -0.381275 Vib (Bot) 16 0.571607D+00 -0.242902 -0.559303 Vib (Bot) 17 0.409651D+00 -0.387585 -0.892449 Vib (Bot) 18 0.356044D+00 -0.448497 -1.032702 Vib (Bot) 19 0.323423D+00 -0.490228 -1.128793 Vib (V=0) 0.340852D+06 5.532566 12.739204 Vib (V=0) 1 0.547334D+01 0.738252 1.699888 Vib (V=0) 2 0.379030D+01 0.578674 1.332446 Vib (V=0) 3 0.355543D+01 0.550892 1.268475 Vib (V=0) 4 0.352703D+01 0.547409 1.260456 Vib (V=0) 5 0.277143D+01 0.442704 1.019365 Vib (V=0) 6 0.253175D+01 0.403420 0.928909 Vib (V=0) 7 0.210011D+01 0.322242 0.741989 Vib (V=0) 8 0.203101D+01 0.307712 0.708534 Vib (V=0) 9 0.182075D+01 0.260250 0.599247 Vib (V=0) 10 0.172800D+01 0.237543 0.546962 Vib (V=0) 11 0.159651D+01 0.203171 0.467819 Vib (V=0) 12 0.151403D+01 0.180134 0.414773 Vib (V=0) 13 0.142994D+01 0.155318 0.357633 Vib (V=0) 14 0.141023D+01 0.149291 0.343755 Vib (V=0) 15 0.134645D+01 0.129190 0.297471 Vib (V=0) 16 0.125943D+01 0.100174 0.230660 Vib (V=0) 17 0.114639D+01 0.059331 0.136614 Vib (V=0) 18 0.111381D+01 0.046813 0.107790 Vib (V=0) 19 0.109549D+01 0.039607 0.091197 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118807D+09 8.074842 18.593011 Rotational 0.282673D+07 6.451285 14.854633 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002462 -0.000000596 -0.000002167 2 6 0.000004633 -0.000002685 -0.000002171 3 6 0.000005500 -0.000001936 -0.000004196 4 1 0.000007064 -0.000003458 -0.000004137 5 1 0.000006042 -0.000000882 -0.000006199 6 1 0.000004062 -0.000000871 -0.000003811 7 1 0.000004164 -0.000003787 -0.000000199 8 1 0.000006122 -0.000003793 -0.000002569 9 6 0.000001541 -0.000001325 -0.000000201 10 1 0.000003010 -0.000002371 -0.000000600 11 1 0.000001164 -0.000002503 0.000001801 12 6 -0.000000814 0.000000736 -0.000000156 13 6 -0.000001800 0.000000326 0.000001972 14 6 -0.000004094 0.000002317 0.000002044 15 1 -0.000004790 0.000001746 0.000003569 16 1 -0.000005522 0.000003399 0.000002345 17 1 -0.000003705 0.000003408 0.000000117 18 1 -0.000002034 -0.000001121 0.000003888 19 1 -0.000000397 0.000001989 -0.000002041 20 1 0.000000897 0.000000492 -0.000001722 21 1 0.000002893 0.000000504 -0.000004163 22 1 -0.000002193 0.000001955 0.000000246 23 8 -0.000003983 0.000003234 0.000000636 24 6 -0.000004868 0.000001970 0.000003350 25 1 -0.000004606 0.000001208 0.000004069 26 1 -0.000007019 0.000003309 0.000004284 27 1 -0.000004395 0.000000719 0.000004403 28 35 0.000000669 -0.000001985 0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007064 RMS 0.000003174 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000102 RMS 0.000000020 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02142 0.00205 0.00224 0.00266 0.00282 Eigenvalues --- 0.00323 0.00432 0.00593 0.00871 0.01659 Eigenvalues --- 0.02533 0.02921 0.03233 0.03541 0.03663 Eigenvalues --- 0.03974 0.03992 0.04015 0.04073 0.04380 Eigenvalues --- 0.04664 0.04713 0.04721 0.04929 0.05551 Eigenvalues --- 0.05788 0.06614 0.07022 0.07259 0.07509 Eigenvalues --- 0.09173 0.09529 0.09588 0.09668 0.10255 Eigenvalues --- 0.11558 0.11994 0.12479 0.12598 0.12711 Eigenvalues --- 0.13307 0.13485 0.13647 0.13970 0.15012 Eigenvalues --- 0.15752 0.16116 0.17053 0.18127 0.18874 Eigenvalues --- 0.18983 0.19786 0.20929 0.22872 0.26567 Eigenvalues --- 0.27054 0.27800 0.28012 0.28432 0.29575 Eigenvalues --- 0.30978 0.31348 0.32029 0.32214 0.32387 Eigenvalues --- 0.32703 0.33251 0.33270 0.33277 0.33331 Eigenvalues --- 0.33525 0.33702 0.34307 0.34477 0.35055 Eigenvalues --- 0.35745 0.37945 0.42947 Eigenvectors required to have negative eigenvalues: R23 R19 R16 D40 R14 1 0.68620 -0.53176 -0.30303 -0.12911 0.12148 D38 A36 D54 D52 D53 1 0.10400 0.08724 -0.08587 -0.08281 -0.08091 Angle between quadratic step and forces= 74.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 0.00000 0.00000 -0.00000 -0.00000 2.89734 R2 2.89882 0.00000 0.00000 0.00000 0.00000 2.89882 R3 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 R4 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 R5 2.89592 -0.00000 0.00000 0.00000 0.00000 2.89592 R6 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 R7 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 R8 2.07207 0.00000 0.00000 -0.00000 -0.00000 2.07207 R9 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 R10 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07350 R11 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 R12 2.08044 -0.00000 0.00000 -0.00000 -0.00000 2.08044 R13 2.88719 0.00000 0.00000 0.00000 0.00000 2.88719 R14 2.73376 -0.00000 0.00000 0.00000 0.00000 2.73376 R15 2.07864 -0.00000 0.00000 -0.00000 -0.00000 2.07864 R16 2.31398 0.00000 0.00000 -0.00000 -0.00000 2.31398 R17 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R18 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 R19 4.44687 0.00000 0.00000 -0.00000 -0.00000 4.44687 R20 2.06428 0.00000 0.00000 0.00000 0.00000 2.06428 R21 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 R22 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 R23 2.80732 -0.00000 0.00000 0.00000 0.00000 2.80733 R24 2.58564 -0.00000 0.00000 -0.00000 -0.00000 2.58564 R25 2.11464 0.00000 0.00000 0.00000 0.00000 2.11464 R26 2.11489 0.00000 0.00000 0.00000 0.00000 2.11489 R27 2.12383 0.00000 0.00000 0.00000 0.00000 2.12383 A1 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A2 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92382 A3 1.90341 -0.00000 0.00000 -0.00000 -0.00000 1.90341 A4 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A5 1.90619 -0.00000 0.00000 -0.00000 -0.00000 1.90619 A6 1.85351 0.00000 0.00000 -0.00000 -0.00000 1.85351 A7 1.97734 -0.00000 0.00000 -0.00000 -0.00000 1.97734 A8 1.90597 0.00000 0.00000 0.00000 0.00000 1.90597 A9 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A10 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A11 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A12 1.84981 -0.00000 0.00000 0.00000 0.00000 1.84981 A13 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A14 1.93956 0.00000 0.00000 0.00000 0.00000 1.93956 A15 1.93868 -0.00000 0.00000 -0.00000 -0.00000 1.93868 A16 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A17 1.87999 -0.00000 0.00000 -0.00000 -0.00000 1.87999 A18 1.87590 -0.00000 0.00000 -0.00000 -0.00000 1.87590 A19 1.92316 -0.00000 0.00000 -0.00000 -0.00000 1.92316 A20 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A21 1.96587 0.00000 0.00000 -0.00000 -0.00000 1.96587 A22 1.85127 0.00000 0.00000 -0.00000 -0.00000 1.85127 A23 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A24 1.90367 0.00000 0.00000 0.00000 0.00000 1.90367 A25 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 A26 1.94711 -0.00000 0.00000 -0.00000 -0.00000 1.94711 A27 1.87354 0.00000 0.00000 0.00000 0.00000 1.87354 A28 1.94437 0.00000 0.00000 0.00000 0.00000 1.94437 A29 1.82422 -0.00000 0.00000 -0.00000 -0.00000 1.82422 A30 1.80393 -0.00000 0.00000 -0.00000 -0.00000 1.80393 A31 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 A32 2.01518 0.00000 0.00000 -0.00000 -0.00000 2.01518 A33 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A34 1.99879 0.00000 0.00000 0.00000 0.00000 1.99879 A35 1.77596 -0.00000 0.00000 0.00000 0.00000 1.77596 A36 1.60483 -0.00000 0.00000 0.00000 0.00000 1.60483 A37 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A38 1.88523 -0.00000 0.00000 -0.00000 -0.00000 1.88523 A39 1.94252 0.00000 0.00000 0.00000 0.00000 1.94252 A40 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A41 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A42 1.87899 -0.00000 0.00000 -0.00000 -0.00000 1.87899 A43 1.79384 -0.00000 0.00000 0.00000 0.00000 1.79384 A44 2.00139 0.00000 0.00000 0.00000 0.00000 2.00139 A45 1.99457 0.00000 0.00000 0.00000 0.00000 1.99457 A46 1.98253 0.00000 0.00000 0.00000 0.00000 1.98253 A47 1.83053 -0.00000 0.00000 -0.00000 -0.00000 1.83053 A48 1.81991 -0.00000 0.00000 -0.00000 -0.00000 1.81991 A49 1.81458 -0.00000 0.00000 -0.00000 -0.00000 1.81458 A50 3.06825 0.00000 0.00000 0.00000 0.00000 3.06825 A51 3.15303 0.00000 0.00000 0.00000 0.00000 3.15303 D1 3.13493 -0.00000 0.00000 0.00000 0.00000 3.13493 D2 -1.01646 -0.00000 0.00000 0.00000 0.00000 -1.01646 D3 1.00029 0.00000 0.00000 0.00000 0.00000 1.00029 D4 -1.02516 0.00000 0.00000 0.00000 0.00000 -1.02516 D5 1.10664 0.00000 0.00000 0.00000 0.00000 1.10664 D6 3.12339 0.00000 0.00000 0.00000 0.00000 3.12339 D7 1.00326 0.00000 0.00000 0.00000 0.00000 1.00326 D8 3.13506 -0.00000 0.00000 0.00000 0.00000 3.13506 D9 -1.13137 0.00000 0.00000 0.00000 0.00000 -1.13137 D10 -1.05174 0.00000 0.00000 0.00000 0.00000 -1.05174 D11 0.97292 -0.00000 0.00000 0.00000 0.00000 0.97292 D12 3.08813 0.00000 0.00000 0.00000 0.00000 3.08813 D13 3.08850 0.00000 0.00000 0.00000 0.00000 3.08850 D14 -1.17002 0.00000 0.00000 0.00000 0.00000 -1.17002 D15 0.94518 0.00000 0.00000 0.00000 0.00000 0.94518 D16 1.07838 0.00000 0.00000 0.00000 0.00000 1.07838 D17 3.10304 -0.00000 0.00000 0.00000 0.00000 3.10304 D18 -1.06494 0.00000 0.00000 0.00000 0.00000 -1.06494 D19 3.13647 0.00000 0.00000 0.00000 0.00000 3.13647 D20 -1.04896 0.00000 0.00000 0.00000 0.00000 -1.04896 D21 1.03861 0.00000 0.00000 0.00000 0.00000 1.03861 D22 1.00613 0.00000 0.00000 0.00000 0.00000 1.00613 D23 3.10389 0.00000 0.00000 0.00000 0.00000 3.10389 D24 -1.09172 0.00000 0.00000 0.00000 0.00000 -1.09172 D25 -1.01272 -0.00000 0.00000 0.00000 0.00000 -1.01272 D26 1.08504 -0.00000 0.00000 0.00000 0.00000 1.08504 D27 -3.11057 -0.00000 0.00000 0.00000 0.00000 -3.11057 D28 -2.98617 0.00000 0.00000 0.00000 0.00000 -2.98617 D29 1.02394 -0.00000 0.00000 0.00000 0.00000 1.02394 D30 -0.94062 -0.00000 0.00000 0.00000 0.00000 -0.94062 D31 1.14855 0.00000 0.00000 0.00000 0.00000 1.14855 D32 -1.12452 0.00000 0.00000 0.00000 0.00000 -1.12452 D33 -3.08908 -0.00000 0.00000 0.00000 0.00000 -3.08908 D34 -0.87179 0.00000 0.00000 0.00000 0.00000 -0.87179 D35 3.13832 0.00000 0.00000 0.00000 0.00000 3.13833 D36 1.17377 -0.00000 0.00000 0.00000 0.00000 1.17377 D37 -3.10713 0.00000 0.00000 -0.00000 -0.00000 -3.10713 D38 0.71491 0.00000 0.00000 -0.00000 -0.00000 0.71491 D39 -1.07440 -0.00000 0.00000 -0.00000 -0.00000 -1.07440 D40 -0.83278 0.00000 0.00000 -0.00000 -0.00000 -0.83278 D41 2.98926 0.00000 0.00000 -0.00000 -0.00000 2.98926 D42 1.19994 -0.00000 0.00000 -0.00000 -0.00000 1.19994 D43 1.10397 -0.00000 0.00000 -0.00000 -0.00000 1.10397 D44 -1.35717 -0.00000 0.00000 -0.00000 -0.00000 -1.35717 D45 3.13670 -0.00000 0.00000 -0.00000 -0.00000 3.13670 D46 -1.47530 0.00000 0.00000 0.00000 0.00000 -1.47530 D47 0.70508 0.00000 0.00000 0.00000 0.00000 0.70508 D48 2.75897 -0.00000 0.00000 0.00000 0.00000 2.75897 D49 3.07889 0.00000 0.00000 0.00000 0.00000 3.07889 D50 -1.11399 0.00000 0.00000 0.00000 0.00000 -1.11398 D51 0.94514 0.00000 0.00000 0.00000 0.00000 0.94514 D52 -0.73700 0.00000 0.00000 0.00000 0.00000 -0.73700 D53 1.35331 0.00000 0.00000 0.00000 0.00000 1.35331 D54 -2.87076 0.00000 0.00000 0.00000 0.00000 -2.87076 D55 0.96732 -0.00000 0.00000 0.00000 0.00000 0.96732 D56 3.05763 -0.00000 0.00000 0.00000 0.00000 3.05763 D57 -1.16644 -0.00000 0.00000 0.00000 0.00000 -1.16643 D58 2.02728 0.00000 0.00000 -0.00000 -0.00000 2.02728 D59 -2.14147 0.00000 0.00000 -0.00000 -0.00000 -2.14147 D60 -0.06323 0.00000 0.00000 -0.00000 -0.00000 -0.06323 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-3.297541D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,9) 1.534 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,21) 1.1013 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5325 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0999 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0965 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0973 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0972 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1009 -DE/DX = 0.0 ! ! R12 R(9,11) 1.1009 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5278 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4466 -DE/DX = 0.0 ! ! R15 R(12,19) 1.1 -DE/DX = 0.0 ! ! R16 R(12,22) 1.2245 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5074 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0876 -DE/DX = 0.0 ! ! R19 R(13,28) 2.3532 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0995 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0944 -DE/DX = 0.0 ! ! R23 R(22,23) 1.4856 -DE/DX = 0.0 ! ! R24 R(23,24) 1.3683 -DE/DX = 0.0 ! ! R25 R(24,25) 1.119 -DE/DX = 0.0 ! ! R26 R(24,26) 1.1192 -DE/DX = 0.0 ! ! R27 R(24,27) 1.1239 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.6976 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.2267 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.0572 -DE/DX = 0.0 ! ! A4 A(9,1,20) 108.1695 -DE/DX = 0.0 ! ! A5 A(9,1,21) 109.2169 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.1985 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.293 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.2039 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.339 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.3543 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.404 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9864 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5655 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.1285 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.0783 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6841 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.7156 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.4811 -DE/DX = 0.0 ! ! A19 A(1,9,10) 110.1888 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.9898 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.6362 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.0698 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6621 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0724 -DE/DX = 0.0 ! ! A25 A(9,12,13) 117.3335 -DE/DX = 0.0 ! ! A26 A(9,12,19) 111.5609 -DE/DX = 0.0 ! ! A27 A(9,12,22) 107.3462 -DE/DX = 0.0 ! ! A28 A(13,12,19) 111.404 -DE/DX = 0.0 ! ! A29 A(13,12,22) 104.52 -DE/DX = 0.0 ! ! A30 A(19,12,22) 103.3575 -DE/DX = 0.0 ! ! A31 A(12,13,14) 118.2245 -DE/DX = 0.0 ! ! A32 A(12,13,18) 115.4611 -DE/DX = 0.0 ! ! A33 A(12,13,28) 110.3486 -DE/DX = 0.0 ! ! A34 A(14,13,18) 114.5223 -DE/DX = 0.0 ! ! A35 A(14,13,28) 101.7549 -DE/DX = 0.0 ! ! A36 A(18,13,28) 91.9499 -DE/DX = 0.0 ! ! A37 A(13,14,15) 112.1941 -DE/DX = 0.0 ! ! A38 A(13,14,16) 108.0157 -DE/DX = 0.0 ! ! A39 A(13,14,17) 111.2984 -DE/DX = 0.0 ! ! A40 A(15,14,16) 108.6816 -DE/DX = 0.0 ! ! A41 A(15,14,17) 108.8561 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.6582 -DE/DX = 0.0 ! ! A43 A(22,23,24) 102.7796 -DE/DX = 0.0 ! ! A44 A(23,24,25) 114.6711 -DE/DX = 0.0 ! ! A45 A(23,24,26) 114.2803 -DE/DX = 0.0 ! ! A46 A(23,24,27) 113.5904 -DE/DX = 0.0 ! ! A47 A(25,24,26) 104.8816 -DE/DX = 0.0 ! ! A48 A(25,24,27) 104.2729 -DE/DX = 0.0 ! ! A49 A(26,24,27) 103.9678 -DE/DX = 0.0 ! ! A50 L(12,22,23,2,-1) 175.7976 -DE/DX = 0.0 ! ! A51 L(12,22,23,2,-2) 180.6554 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 179.618 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.2389 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 57.3125 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -58.7374 -DE/DX = 0.0 ! ! D5 D(20,1,2,7) 63.4056 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) 178.9571 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 57.4827 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) 179.6258 -DE/DX = 0.0 ! ! D9 D(21,1,2,8) -64.8228 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -60.2603 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 55.7442 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 176.9366 -DE/DX = 0.0 ! ! D13 D(20,1,9,10) 176.9581 -DE/DX = 0.0 ! ! D14 D(20,1,9,11) -67.0374 -DE/DX = 0.0 ! ! D15 D(20,1,9,12) 54.155 -DE/DX = 0.0 ! ! D16 D(21,1,9,10) 61.7866 -DE/DX = 0.0 ! ! D17 D(21,1,9,11) 177.7912 -DE/DX = 0.0 ! ! D18 D(21,1,9,12) -61.0165 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 179.7063 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -60.101 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 59.508 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 57.6471 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 177.8398 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) -62.5512 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -58.0244 -DE/DX = 0.0 ! ! D26 D(8,2,3,5) 62.1683 -DE/DX = 0.0 ! ! D27 D(8,2,3,6) -178.2226 -DE/DX = 0.0 ! ! D28 D(1,9,12,13) -171.0951 -DE/DX = 0.0 ! ! D29 D(1,9,12,19) 58.6675 -DE/DX = 0.0 ! ! D30 D(1,9,12,22) -53.8934 -DE/DX = 0.0 ! ! D31 D(10,9,12,13) 65.8073 -DE/DX = 0.0 ! ! D32 D(10,9,12,19) -64.4302 -DE/DX = 0.0 ! ! D33 D(10,9,12,22) -176.9911 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -49.9498 -DE/DX = 0.0 ! ! D35 D(11,9,12,19) 179.8127 -DE/DX = 0.0 ! ! D36 D(11,9,12,22) 67.2519 -DE/DX = 0.0 ! ! D37 D(9,12,13,14) -178.0252 -DE/DX = 0.0 ! ! D38 D(9,12,13,18) 40.9614 -DE/DX = 0.0 ! ! D39 D(9,12,13,28) -61.5588 -DE/DX = 0.0 ! ! D40 D(19,12,13,14) -47.7148 -DE/DX = 0.0 ! ! D41 D(19,12,13,18) 171.2717 -DE/DX = 0.0 ! ! D42 D(19,12,13,28) 68.7516 -DE/DX = 0.0 ! ! D43 D(22,12,13,14) 63.2531 -DE/DX = 0.0 ! ! D44 D(22,12,13,18) -77.7603 -DE/DX = 0.0 ! ! D45 D(22,12,13,28) 179.7195 -DE/DX = 0.0 ! ! D46 D(9,12,23,24) -84.5286 -DE/DX = 0.0 ! ! D47 D(13,12,23,24) 40.3981 -DE/DX = 0.0 ! ! D48 D(19,12,23,24) 158.0771 -DE/DX = 0.0 ! ! D49 D(12,13,14,15) 176.4074 -DE/DX = 0.0 ! ! D50 D(12,13,14,16) -63.8267 -DE/DX = 0.0 ! ! D51 D(12,13,14,17) 54.1523 -DE/DX = 0.0 ! ! D52 D(18,13,14,15) -42.2272 -DE/DX = 0.0 ! ! D53 D(18,13,14,16) 77.5387 -DE/DX = 0.0 ! ! D54 D(18,13,14,17) -164.4823 -DE/DX = 0.0 ! ! D55 D(28,13,14,15) 55.4232 -DE/DX = 0.0 ! ! D56 D(28,13,14,16) 175.1891 -DE/DX = 0.0 ! ! D57 D(28,13,14,17) -66.8319 -DE/DX = 0.0 ! ! D58 D(22,23,24,25) 116.1546 -DE/DX = 0.0 ! ! D59 D(22,23,24,26) -122.6971 -DE/DX = 0.0 ! ! D60 D(22,23,24,27) -3.623 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.163813D+01 0.416370D+01 0.138886D+02 x -0.364092D+00 -0.925429D+00 -0.308690D+01 y -0.882052D+00 -0.224195D+01 -0.747835D+01 z 0.133150D+01 0.338433D+01 0.112889D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.176098D+03 0.260951D+02 0.290347D+02 aniso 0.117387D+03 0.173949D+02 0.193545D+02 xx 0.191486D+03 0.283753D+02 0.315718D+02 yx 0.598976D+02 0.887590D+01 0.987577D+01 yy 0.195126D+03 0.289147D+02 0.321720D+02 zx 0.931188D+01 0.137988D+01 0.153532D+01 zy -0.520929D+01 -0.771938D+00 -0.858896D+00 zz 0.141682D+03 0.209952D+02 0.233603D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00513421 -0.00206277 0.00553468 6 0.64483072 1.55274129 2.36518168 6 3.48626131 1.99135850 2.71195231 1 3.88211848 3.11521771 4.40715159 1 4.50307428 0.19354693 2.89644281 1 4.28940561 2.99721380 1.08633866 1 -0.32734372 3.38656514 2.25977768 1 -0.11657114 0.59701607 4.04645742 6 -2.83414420 -0.46662292 -0.34918043 1 -3.60014650 -1.50908194 1.28007309 1 -3.82141791 1.36442503 -0.37711610 6 -3.43027114 -1.89713194 -2.78519209 6 -6.05936515 -2.11364853 -3.50241649 6 -6.69720727 -3.59039799 -5.85327555 1 -8.73425481 -3.73521557 -6.15445804 1 -5.85241770 -2.60862329 -7.47782333 1 -5.89456127 -5.49526469 -5.78472009 1 -7.19351896 -0.42240166 -3.22343019 1 -2.47430263 -3.74205920 -2.84108855 1 0.72317270 0.94640490 -1.69515022 1 0.99089665 -1.83198330 0.10969273 1 -2.44773568 -0.73293891 -4.52696262 8 -1.16262726 0.79900423 -6.49742229 6 -2.91601755 2.62023387 -7.03989464 1 -2.31476833 4.59230558 -6.56962981 1 -3.48872046 2.69754889 -9.07429674 1 -4.75085971 2.37018826 -5.99994603 35 -8.33271062 -4.33505481 -0.39244189 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.163813D+01 0.416370D+01 0.138886D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.163813D+01 0.416370D+01 0.138886D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.176098D+03 0.260951D+02 0.290347D+02 aniso 0.117387D+03 0.173949D+02 0.193545D+02 xx 0.185528D+03 0.274924D+02 0.305895D+02 yx 0.469988D+02 0.696451D+01 0.774906D+01 yy 0.167597D+03 0.248353D+02 0.276330D+02 zx -0.315567D+02 -0.467621D+01 -0.520299D+01 zy -0.361591D+02 -0.535823D+01 -0.596183D+01 zz 0.175170D+03 0.259575D+02 0.288816D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C8H18Br1O1(1-)\BESSELMAN\20- Sep-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C8H18OBr(-1)\\-1,1\C,0.0020639708,-0.0026733831,0.00239670 42\C,-0.000495413,-0.006190886,1.5355952038\C,1.4060421068,-0.00927825 36,2.143923589\H,1.3711689904,-0.0065260779,3.239856246\H,1.9705607117 ,-0.8965748529,1.8306086677\H,1.9755242255,0.8730073394,1.8257752342\H 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SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 48 minutes 3.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 2.1 seconds. File lengths (MBytes): RWF= 286 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 20 09:35:29 2020.